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 2cz5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLALDVYE GERAIKIAKS VKDYISMIKV NWPLILGSGV DIIRRLKEET DATA SEQUENCE GVEIIADLKL ADIPNTNRLI ARKVFGAGAD YVIVHTFVGR DSVMAVKELG DATA SEQUENCE EIIMVVEMSH PGALEFINPL TDRFIEVANE IEPFGVIAPG TRPERIGYIR DATA SEQUENCE DRLKEGIKIL APGIGAQGGK AKDAVKAGAD YIIVGRAIYN APNPREAAKA DATA SEQUENCE IYDEIRGV 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 0.000 176.422 176.300 0.203 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 I N 2.128 122.830 120.570 0.220 0.000 2.353 2 I HA 0.374 4.541 4.170 -0.004 0.000 0.293 2 I C -0.390 175.832 176.117 0.175 0.000 0.992 2 I CA -0.834 60.578 61.300 0.186 0.000 1.268 2 I CB 1.646 39.737 38.000 0.152 0.000 1.387 2 I HN -0.208 nan 8.210 nan 0.000 0.478 3 V N 7.049 127.047 119.914 0.141 0.000 2.409 3 V HA 0.266 4.383 4.120 -0.004 0.000 0.291 3 V C -0.254 175.879 176.094 0.066 0.000 1.020 3 V CA -0.713 61.634 62.300 0.079 0.000 0.848 3 V CB 1.801 33.644 31.823 0.033 0.000 0.990 3 V HN 0.420 nan 8.190 nan 0.000 0.430 4 L N 5.481 126.739 121.223 0.057 0.000 2.278 4 L HA 0.676 5.014 4.340 -0.004 0.000 0.287 4 L C 0.675 177.586 176.870 0.070 0.000 1.072 4 L CA 0.112 54.994 54.840 0.070 0.000 0.819 4 L CB 0.842 42.943 42.059 0.071 0.000 1.176 4 L HN 0.744 nan 8.230 nan 0.000 0.435 5 A N 5.750 128.630 122.820 0.101 0.000 2.437 5 A HA 0.317 4.635 4.320 -0.004 0.000 0.303 5 A C -0.019 177.650 177.584 0.142 0.000 1.324 5 A CA -0.433 51.667 52.037 0.105 0.000 0.983 5 A CB -0.405 18.672 19.000 0.129 0.000 1.142 5 A HN 0.724 nan 8.150 nan 0.000 0.541 6 L N 2.903 124.145 121.223 0.030 0.000 2.533 6 L HA 0.218 4.556 4.340 -0.004 0.000 0.239 6 L C -0.477 176.223 176.870 -0.283 0.000 1.376 6 L CA 0.005 54.793 54.840 -0.086 0.000 1.240 6 L CB -0.386 41.630 42.059 -0.072 0.000 1.487 6 L HN 0.486 nan 8.230 nan 0.000 0.419 7 D N 2.008 122.156 120.400 -0.419 0.000 2.845 7 D HA 0.124 4.762 4.640 -0.004 0.000 0.235 7 D C -0.486 175.019 176.300 -1.324 0.000 1.158 7 D CA 0.289 53.914 54.000 -0.626 0.000 0.990 7 D CB 0.294 41.000 40.800 -0.156 0.000 1.094 7 D HN 0.086 nan 8.370 nan 0.000 0.486 8 V N 1.935 121.139 119.914 -1.183 0.000 2.443 8 V HA 0.108 4.226 4.120 -0.004 0.000 0.293 8 V C -0.103 175.548 176.094 -0.738 0.000 1.021 8 V CA -0.723 61.008 62.300 -0.948 0.000 0.848 8 V CB 1.319 32.781 31.823 -0.601 0.000 0.998 8 V HN 0.204 nan 8.190 nan 0.000 0.424 9 Y N 1.133 121.361 120.300 -0.120 0.000 2.457 9 Y HA 0.331 4.880 4.550 -0.002 0.000 0.263 9 Y C 0.844 176.716 175.900 -0.047 0.000 1.164 9 Y CA -0.835 57.224 58.100 -0.068 0.000 1.274 9 Y CB -0.007 38.425 38.460 -0.046 0.000 1.097 9 Y HN 0.554 nan 8.280 nan 0.000 0.523 10 E N 0.069 120.275 120.200 0.010 0.000 2.044 10 E HA 0.268 4.615 4.350 -0.004 0.000 0.282 10 E C 1.433 178.027 176.600 -0.010 0.000 1.031 10 E CA 0.140 56.547 56.400 0.011 0.000 0.824 10 E CB 0.935 30.630 29.700 -0.008 0.000 1.076 10 E HN 0.344 nan 8.360 nan 0.000 0.395 11 G N 3.421 112.228 108.800 0.012 0.000 2.553 11 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.218 11 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.218 11 G C 1.150 176.043 174.900 -0.012 0.000 1.195 11 G CA 0.527 45.628 45.100 0.003 0.000 0.779 11 G HN 0.417 nan 8.290 nan 0.000 0.577 12 E N 0.065 120.260 120.200 -0.008 0.000 2.204 12 E HA -0.023 4.325 4.350 -0.004 0.000 0.194 12 E C 2.576 179.166 176.600 -0.017 0.000 0.989 12 E CA 0.136 56.530 56.400 -0.010 0.000 0.824 12 E CB -0.219 29.478 29.700 -0.005 0.000 0.756 12 E HN 0.326 nan 8.360 nan 0.000 0.477 13 R N 0.447 120.934 120.500 -0.022 0.000 2.081 13 R HA -0.046 4.291 4.340 -0.004 0.000 0.235 13 R C 2.157 178.430 176.300 -0.045 0.000 1.131 13 R CA 1.177 57.259 56.100 -0.030 0.000 0.960 13 R CB -0.212 30.066 30.300 -0.037 0.000 0.856 13 R HN 0.114 nan 8.270 nan 0.000 0.436 14 A N 0.985 123.765 122.820 -0.067 0.000 1.902 14 A HA -0.129 4.188 4.320 -0.004 0.000 0.217 14 A C 2.200 179.754 177.584 -0.049 0.000 1.181 14 A CA 1.160 53.143 52.037 -0.090 0.000 0.623 14 A CB -0.456 18.476 19.000 -0.113 0.000 0.818 14 A HN 0.250 nan 8.150 nan 0.000 0.443 15 I N -0.517 120.033 120.570 -0.034 0.000 2.226 15 I HA -0.283 3.885 4.170 -0.004 0.000 0.245 15 I C 2.448 178.556 176.117 -0.015 0.000 1.100 15 I CA 1.613 62.900 61.300 -0.022 0.000 1.374 15 I CB -0.300 37.691 38.000 -0.016 0.000 1.057 15 I HN 0.300 nan 8.210 nan 0.000 0.413 16 K N 0.836 121.228 120.400 -0.013 0.000 2.057 16 K HA -0.141 4.176 4.320 -0.004 0.000 0.207 16 K C 2.085 178.686 176.600 0.002 0.000 1.049 16 K CA 1.433 57.717 56.287 -0.005 0.000 0.931 16 K CB -0.179 32.319 32.500 -0.003 0.000 0.714 16 K HN 0.286 nan 8.250 nan 0.000 0.440 17 I N 0.921 121.492 120.570 0.002 0.000 2.226 17 I HA -0.268 3.899 4.170 -0.004 0.000 0.245 17 I C 2.514 178.645 176.117 0.023 0.000 1.100 17 I CA 1.039 62.351 61.300 0.020 0.000 1.374 17 I CB -0.372 37.645 38.000 0.028 0.000 1.057 17 I HN 0.163 nan 8.210 nan 0.000 0.413 18 A N 0.955 123.780 122.820 0.008 0.000 1.902 18 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 18 A C 2.297 179.883 177.584 0.002 0.000 1.181 18 A CA 1.626 53.667 52.037 0.007 0.000 0.623 18 A CB -0.430 18.566 19.000 -0.007 0.000 0.818 18 A HN 0.338 nan 8.150 nan 0.000 0.443 19 K N 0.411 120.809 120.400 -0.003 0.000 2.097 19 K HA -0.112 4.205 4.320 -0.004 0.000 0.205 19 K C 2.335 178.932 176.600 -0.006 0.000 1.050 19 K CA 1.546 57.827 56.287 -0.010 0.000 0.938 19 K CB -0.241 32.253 32.500 -0.010 0.000 0.718 19 K HN 0.658 nan 8.250 nan 0.000 0.442 20 S N 0.882 116.588 115.700 0.010 0.000 2.423 20 S HA -0.086 4.381 4.470 -0.004 0.000 0.231 20 S C 1.950 176.576 174.600 0.043 0.000 1.014 20 S CA 1.088 59.303 58.200 0.024 0.000 0.965 20 S CB -0.397 62.823 63.200 0.034 0.000 0.785 20 S HN 0.209 nan 8.310 nan 0.000 0.495 21 V N -0.206 119.736 119.914 0.046 0.000 3.578 21 V HA 0.340 4.457 4.120 -0.004 0.000 0.290 21 V C 1.952 178.058 176.094 0.021 0.000 1.376 21 V CA 0.146 62.498 62.300 0.087 0.000 1.083 21 V CB -0.561 31.322 31.823 0.101 0.000 0.911 21 V HN 0.560 nan 8.190 nan 0.000 0.433 22 K N 1.015 121.395 120.400 -0.033 0.000 2.107 22 K HA -0.277 4.040 4.320 -0.004 0.000 0.211 22 K C 1.360 177.865 176.600 -0.158 0.000 1.049 22 K CA 2.479 58.723 56.287 -0.072 0.000 0.927 22 K CB -0.758 31.701 32.500 -0.068 0.000 0.714 22 K HN 0.478 nan 8.250 nan 0.000 0.452 23 D N -0.269 119.952 120.400 -0.298 0.000 2.310 23 D HA -0.120 4.518 4.640 -0.004 0.000 0.212 23 D C 0.782 176.636 176.300 -0.744 0.000 0.965 23 D CA 1.037 54.712 54.000 -0.542 0.000 0.879 23 D CB 0.003 40.355 40.800 -0.747 0.000 0.921 23 D HN 0.435 nan 8.370 nan 0.000 0.510 24 Y N 0.170 120.343 120.300 -0.211 0.000 2.531 24 Y HA 0.279 4.826 4.550 -0.004 0.000 0.249 24 Y C 0.921 176.698 175.900 -0.204 0.000 1.168 24 Y CA -0.611 57.279 58.100 -0.350 0.000 1.226 24 Y CB 0.159 38.477 38.460 -0.238 0.000 1.177 24 Y HN -0.076 nan 8.280 nan 0.000 0.527 25 I N -4.413 116.149 120.570 -0.014 0.000 2.846 25 I HA 0.595 4.763 4.170 -0.004 0.000 0.307 25 I C 0.576 176.716 176.117 0.038 0.000 1.053 25 I CA -0.681 60.644 61.300 0.043 0.000 1.050 25 I CB 2.298 40.330 38.000 0.055 0.000 1.239 25 I HN -0.338 nan 8.210 nan 0.000 0.439 26 S N 3.024 118.784 115.700 0.101 0.000 2.475 26 S HA 0.424 4.892 4.470 -0.004 0.000 0.224 26 S C 0.324 174.968 174.600 0.074 0.000 1.042 26 S CA 0.324 58.600 58.200 0.127 0.000 0.935 26 S CB 0.030 63.403 63.200 0.289 0.000 0.801 26 S HN 0.612 nan 8.310 nan 0.000 0.509 27 M N 0.213 119.839 119.600 0.044 0.000 2.644 27 M HA 0.502 4.979 4.480 -0.004 0.000 0.273 27 M C -1.796 174.504 176.300 0.001 0.000 1.253 27 M CA -0.419 54.879 55.300 -0.003 0.000 0.852 27 M CB 2.206 34.751 32.600 -0.092 0.000 1.708 27 M HN -0.112 nan 8.290 nan 0.000 0.471 28 I N 1.366 121.932 120.570 -0.008 0.000 2.465 28 I HA 0.436 4.603 4.170 -0.004 0.000 0.291 28 I C -0.640 175.464 176.117 -0.022 0.000 1.014 28 I CA -0.653 60.644 61.300 -0.006 0.000 1.093 28 I CB 2.125 40.120 38.000 -0.008 0.000 1.267 28 I HN 0.566 nan 8.210 nan 0.000 0.431 29 K N 6.741 127.129 120.400 -0.020 0.000 2.265 29 K HA 0.623 4.941 4.320 -0.004 0.000 0.267 29 K C -1.006 175.572 176.600 -0.037 0.000 0.994 29 K CA -0.561 55.704 56.287 -0.038 0.000 0.860 29 K CB 1.536 34.019 32.500 -0.029 0.000 1.099 29 K HN 0.507 nan 8.250 nan 0.000 0.448 30 V N 1.626 121.500 119.914 -0.067 0.000 2.667 30 V HA 0.573 4.690 4.120 -0.004 0.000 0.308 30 V C -0.641 175.394 176.094 -0.098 0.000 1.048 30 V CA -0.906 61.358 62.300 -0.060 0.000 0.928 30 V CB 1.434 33.217 31.823 -0.066 0.000 1.004 30 V HN 0.958 nan 8.190 nan 0.000 0.444 31 N N 1.997 120.678 118.700 -0.031 0.000 2.671 31 N HA 0.427 5.165 4.740 -0.004 0.000 0.303 31 N C 0.331 175.822 175.510 -0.032 0.000 1.277 31 N CA -0.909 52.103 53.050 -0.064 0.000 0.933 31 N CB 0.368 38.886 38.487 0.052 0.000 1.190 31 N HN 0.743 nan 8.380 nan 0.000 0.600 32 W N -0.857 120.433 121.300 -0.017 0.000 2.358 32 W HA 0.051 4.712 4.660 0.001 0.000 0.303 32 W C -0.837 175.642 176.519 -0.067 0.000 1.208 32 W CA 0.554 57.874 57.345 -0.041 0.000 1.274 32 W CB -1.066 28.367 29.460 -0.046 0.000 1.138 32 W HN 0.489 nan 8.180 nan 0.000 0.515 33 P HA -0.234 nan 4.420 nan 0.000 0.216 33 P C 1.693 178.955 177.300 -0.064 0.000 1.153 33 P CA 1.411 64.429 63.100 -0.137 0.000 0.858 33 P CB -0.238 31.161 31.700 -0.502 0.000 0.789 34 L N -0.754 120.547 121.223 0.130 0.000 2.027 34 L HA -0.102 4.236 4.340 -0.004 0.000 0.206 34 L C 2.154 179.092 176.870 0.113 0.000 1.074 34 L CA 1.723 56.688 54.840 0.208 0.000 0.745 34 L CB -1.268 40.913 42.059 0.205 0.000 0.898 34 L HN -0.116 nan 8.230 nan 0.000 0.433 35 I N -1.023 119.613 120.570 0.110 0.000 2.286 35 I HA -0.327 3.840 4.170 -0.004 0.000 0.248 35 I C 2.361 178.555 176.117 0.129 0.000 1.115 35 I CA 1.230 62.601 61.300 0.119 0.000 1.392 35 I CB -0.279 37.821 38.000 0.167 0.000 1.065 35 I HN 0.279 nan 8.210 nan 0.000 0.418 36 L N 0.074 121.374 121.223 0.129 0.000 2.056 36 L HA -0.099 4.238 4.340 -0.004 0.000 0.207 36 L C 2.585 179.471 176.870 0.027 0.000 1.078 36 L CA 1.527 56.403 54.840 0.060 0.000 0.749 36 L CB -0.858 41.209 42.059 0.014 0.000 0.901 36 L HN 0.301 nan 8.230 nan 0.000 0.433 37 G N -1.774 107.042 108.800 0.026 0.000 2.408 37 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.215 37 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.215 37 G C 1.611 176.532 174.900 0.034 0.000 1.156 37 G CA 0.666 45.781 45.100 0.024 0.000 0.793 37 G HN 0.308 nan 8.290 nan 0.000 0.535 38 S N -0.507 115.220 115.700 0.045 0.000 2.511 38 S HA 0.468 4.935 4.470 -0.004 0.000 0.214 38 S C 0.914 175.532 174.600 0.029 0.000 0.997 38 S CA 0.518 58.739 58.200 0.035 0.000 0.908 38 S CB 0.515 63.736 63.200 0.035 0.000 0.803 38 S HN 1.195 nan 8.310 nan 0.000 0.504 39 G N 0.658 109.480 108.800 0.037 0.000 2.690 39 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.686 39 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.686 39 G C 0.294 175.216 174.900 0.036 0.000 1.277 39 G CA -0.359 44.762 45.100 0.036 0.000 0.799 39 G HN 0.299 nan 8.290 nan 0.000 0.613 40 V N 0.187 120.125 119.914 0.039 0.000 3.026 40 V HA -0.027 4.091 4.120 -0.004 0.000 0.265 40 V C 2.043 178.139 176.094 0.002 0.000 1.121 40 V CA 2.705 65.020 62.300 0.024 0.000 1.142 40 V CB -0.336 31.506 31.823 0.031 0.000 0.730 40 V HN 0.692 nan 8.190 nan 0.000 0.503 41 D N -0.230 120.173 120.400 0.006 0.000 2.371 41 D HA -0.056 4.582 4.640 -0.004 0.000 0.221 41 D C 1.733 178.029 176.300 -0.006 0.000 0.986 41 D CA 0.617 54.616 54.000 -0.002 0.000 0.899 41 D CB 0.160 40.960 40.800 0.001 0.000 0.902 41 D HN 0.545 nan 8.370 nan 0.000 0.530 42 I N 0.774 121.343 120.570 -0.003 0.000 2.454 42 I HA -0.201 3.966 4.170 -0.004 0.000 0.254 42 I C 1.931 178.037 176.117 -0.018 0.000 1.156 42 I CA 0.890 62.186 61.300 -0.006 0.000 1.433 42 I CB 0.014 38.015 38.000 0.002 0.000 1.082 42 I HN -0.072 nan 8.210 nan 0.000 0.432 43 I N -0.129 120.425 120.570 -0.027 0.000 2.202 43 I HA -0.263 3.905 4.170 -0.004 0.000 0.242 43 I C 2.648 178.746 176.117 -0.031 0.000 1.091 43 I CA 1.306 62.583 61.300 -0.039 0.000 1.368 43 I CB -0.512 37.454 38.000 -0.057 0.000 1.058 43 I HN 0.188 nan 8.210 nan 0.000 0.410 44 R N 1.155 121.640 120.500 -0.024 0.000 2.092 44 R HA -0.112 4.225 4.340 -0.004 0.000 0.231 44 R C 2.467 178.756 176.300 -0.018 0.000 1.119 44 R CA 1.161 57.249 56.100 -0.020 0.000 0.970 44 R CB -0.033 30.258 30.300 -0.016 0.000 0.864 44 R HN 0.203 nan 8.270 nan 0.000 0.440 45 R N 0.137 120.627 120.500 -0.016 0.000 2.081 45 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 45 R C 2.328 178.618 176.300 -0.016 0.000 1.131 45 R CA 1.603 57.695 56.100 -0.014 0.000 0.960 45 R CB -0.347 29.947 30.300 -0.011 0.000 0.856 45 R HN 0.238 nan 8.270 nan 0.000 0.436 46 L N 0.622 121.833 121.223 -0.019 0.000 2.046 46 L HA -0.193 4.144 4.340 -0.004 0.000 0.208 46 L C 2.617 179.474 176.870 -0.021 0.000 1.077 46 L CA 1.389 56.216 54.840 -0.020 0.000 0.747 46 L CB -0.411 41.634 42.059 -0.023 0.000 0.896 46 L HN 0.184 nan 8.230 nan 0.000 0.432 47 K N 0.532 120.919 120.400 -0.023 0.000 2.032 47 K HA -0.224 4.094 4.320 -0.004 0.000 0.209 47 K C 1.919 178.506 176.600 -0.022 0.000 1.048 47 K CA 1.765 58.038 56.287 -0.023 0.000 0.927 47 K CB -0.017 32.467 32.500 -0.026 0.000 0.712 47 K HN 0.343 nan 8.250 nan 0.000 0.441 48 E N 0.166 120.354 120.200 -0.020 0.000 2.077 48 E HA -0.178 4.169 4.350 -0.004 0.000 0.193 48 E C 1.939 178.528 176.600 -0.018 0.000 0.989 48 E CA 1.054 57.443 56.400 -0.018 0.000 0.800 48 E CB 0.052 29.742 29.700 -0.016 0.000 0.746 48 E HN 0.371 nan 8.360 nan 0.000 0.452 49 E N -0.201 119.989 120.200 -0.018 0.000 2.216 49 E HA -0.079 4.269 4.350 -0.004 0.000 0.192 49 E C 2.019 178.606 176.600 -0.022 0.000 0.988 49 E CA 1.518 57.907 56.400 -0.018 0.000 0.834 49 E CB 0.262 29.952 29.700 -0.016 0.000 0.772 49 E HN 0.388 nan 8.360 nan 0.000 0.479 50 T N -4.355 110.185 114.554 -0.023 0.000 2.955 50 T HA 0.297 4.645 4.350 -0.004 0.000 0.251 50 T C 1.561 176.242 174.700 -0.032 0.000 1.002 50 T CA 0.677 62.760 62.100 -0.028 0.000 0.970 50 T CB 0.744 69.598 68.868 -0.024 0.000 1.091 50 T HN 0.165 nan 8.240 nan 0.000 0.495 51 G N 1.232 110.016 108.800 -0.027 0.000 2.155 51 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.257 51 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.257 51 G C 0.040 174.926 174.900 -0.022 0.000 0.983 51 G CA 0.216 45.300 45.100 -0.026 0.000 0.676 51 G HN 0.791 nan 8.290 nan 0.000 0.528 52 V N 0.415 120.317 119.914 -0.020 0.000 2.617 52 V HA 0.439 4.557 4.120 -0.004 0.000 0.298 52 V C 0.788 176.879 176.094 -0.005 0.000 1.048 52 V CA -0.915 61.379 62.300 -0.009 0.000 0.964 52 V CB 1.771 33.589 31.823 -0.009 0.000 1.004 52 V HN 0.391 nan 8.190 nan 0.000 0.466 53 E N 2.898 123.105 120.200 0.012 0.000 2.383 53 E HA 0.274 4.622 4.350 -0.004 0.000 0.264 53 E C -0.977 175.637 176.600 0.023 0.000 1.050 53 E CA -0.335 56.077 56.400 0.020 0.000 0.896 53 E CB 0.863 30.611 29.700 0.080 0.000 0.982 53 E HN 0.315 nan 8.360 nan 0.000 0.424 54 I N 3.139 123.715 120.570 0.011 0.000 2.404 54 I HA 0.333 4.501 4.170 -0.004 0.000 0.293 54 I C 0.059 176.197 176.117 0.035 0.000 0.992 54 I CA -0.550 60.749 61.300 -0.001 0.000 1.149 54 I CB 1.053 39.030 38.000 -0.039 0.000 1.315 54 I HN 0.410 nan 8.210 nan 0.000 0.446 55 I N 4.744 125.319 120.570 0.008 0.000 2.339 55 I HA 0.395 4.563 4.170 -0.004 0.000 0.290 55 I C 0.435 176.495 176.117 -0.096 0.000 0.994 55 I CA -0.567 60.733 61.300 0.001 0.000 1.191 55 I CB 1.765 39.730 38.000 -0.058 0.000 1.343 55 I HN 0.658 nan 8.210 nan 0.000 0.458 56 A N 4.735 127.460 122.820 -0.159 0.000 2.391 56 A HA 0.191 4.509 4.320 -0.004 0.000 0.316 56 A C -0.111 177.285 177.584 -0.314 0.000 1.381 56 A CA -0.379 51.491 52.037 -0.278 0.000 0.998 56 A CB -0.110 18.670 19.000 -0.367 0.000 1.147 56 A HN 0.672 nan 8.150 nan 0.000 0.545 57 D N 3.355 123.579 120.400 -0.294 0.000 2.508 57 D HA 0.225 4.862 4.640 -0.004 0.000 0.224 57 D C 0.659 176.697 176.300 -0.437 0.000 1.171 57 D CA 0.069 53.908 54.000 -0.269 0.000 1.006 57 D CB -0.014 40.689 40.800 -0.162 0.000 1.073 57 D HN 0.504 nan 8.370 nan 0.000 0.513 58 L N 2.100 123.035 121.223 -0.480 0.000 2.556 58 L HA 0.116 4.453 4.340 -0.004 0.000 0.226 58 L C 0.997 177.812 176.870 -0.091 0.000 1.089 58 L CA -0.295 54.183 54.840 -0.604 0.000 0.864 58 L CB -0.114 41.591 42.059 -0.590 0.000 1.067 58 L HN 0.148 nan 8.230 nan 0.000 0.477 59 K N 1.411 121.731 120.400 -0.133 0.000 3.077 59 K HA -0.163 4.155 4.320 -0.004 0.000 0.264 59 K C -0.108 176.515 176.600 0.039 0.000 1.008 59 K CA 0.559 56.769 56.287 -0.128 0.000 0.740 59 K CB -2.182 30.331 32.500 0.022 0.000 1.273 59 K HN 0.358 nan 8.250 nan 0.000 0.477 60 L N 0.176 121.401 121.223 0.003 0.000 2.578 60 L HA 0.006 4.344 4.340 -0.004 0.000 0.279 60 L C 1.093 177.961 176.870 -0.003 0.000 1.227 60 L CA 0.809 55.676 54.840 0.046 0.000 0.900 60 L CB 0.243 42.306 42.059 0.007 0.000 1.144 60 L HN 0.418 nan 8.230 nan 0.000 0.496 61 A N 2.554 125.371 122.820 -0.005 0.000 3.214 61 A HA 0.279 4.596 4.320 -0.004 0.000 0.203 61 A C -0.576 176.961 177.584 -0.078 0.000 0.960 61 A CA -0.529 51.427 52.037 -0.135 0.000 1.113 61 A CB 0.057 18.956 19.000 -0.169 0.000 1.280 61 A HN 0.679 nan 8.150 nan 0.000 0.573 62 D N 0.165 120.540 120.400 -0.042 0.000 2.621 62 D HA 0.561 5.198 4.640 -0.004 0.000 0.255 62 D C 0.561 176.849 176.300 -0.021 0.000 1.122 62 D CA -0.377 53.612 54.000 -0.018 0.000 1.096 62 D CB 1.619 42.419 40.800 0.000 0.000 1.282 62 D HN 0.480 nan 8.370 nan 0.000 0.619 63 I N -1.866 118.699 120.570 -0.007 0.000 3.060 63 I HA 0.190 4.358 4.170 -0.004 0.000 0.285 63 I C -1.767 174.350 176.117 -0.000 0.000 1.190 63 I CA -1.252 60.046 61.300 -0.003 0.000 1.363 63 I CB 0.081 38.082 38.000 0.002 0.000 1.396 63 I HN 0.138 nan 8.210 nan 0.000 0.607 64 P HA -0.203 nan 4.420 nan 0.000 0.215 64 P C 1.242 178.550 177.300 0.013 0.000 1.163 64 P CA 2.001 65.107 63.100 0.009 0.000 0.894 64 P CB -0.058 31.648 31.700 0.010 0.000 0.791 65 N N -1.617 117.090 118.700 0.011 0.000 2.104 65 N HA -0.140 4.597 4.740 -0.004 0.000 0.190 65 N C 1.488 177.007 175.510 0.015 0.000 1.024 65 N CA 2.063 55.121 53.050 0.013 0.000 0.853 65 N CB -0.797 37.696 38.487 0.010 0.000 1.008 65 N HN 0.028 nan 8.380 nan 0.000 0.424 66 T N -0.149 114.412 114.554 0.012 0.000 2.812 66 T HA -0.013 4.334 4.350 -0.004 0.000 0.264 66 T C 1.534 176.247 174.700 0.022 0.000 1.042 66 T CA 0.912 63.020 62.100 0.013 0.000 1.140 66 T CB -0.372 68.500 68.868 0.006 0.000 0.870 66 T HN 0.261 nan 8.240 nan 0.000 0.445 67 N N 0.942 119.655 118.700 0.021 0.000 2.149 67 N HA -0.039 4.698 4.740 -0.004 0.000 0.188 67 N C 1.866 177.399 175.510 0.039 0.000 1.019 67 N CA 0.868 53.934 53.050 0.028 0.000 0.857 67 N CB -0.232 38.266 38.487 0.017 0.000 0.997 67 N HN 0.328 nan 8.380 nan 0.000 0.426 68 R N 0.412 120.935 120.500 0.038 0.000 2.066 68 R HA 0.027 4.364 4.340 -0.004 0.000 0.232 68 R C 2.050 178.380 176.300 0.050 0.000 1.131 68 R CA 0.822 56.951 56.100 0.049 0.000 0.955 68 R CB -0.258 30.064 30.300 0.037 0.000 0.851 68 R HN 0.193 nan 8.270 nan 0.000 0.432 69 L N 0.423 121.668 121.223 0.037 0.000 2.079 69 L HA -0.212 4.125 4.340 -0.004 0.000 0.210 69 L C 2.359 179.254 176.870 0.041 0.000 1.081 69 L CA 1.310 56.171 54.840 0.034 0.000 0.752 69 L CB -0.311 41.763 42.059 0.024 0.000 0.896 69 L HN 0.291 nan 8.230 nan 0.000 0.433 70 I N -0.436 120.161 120.570 0.045 0.000 2.202 70 I HA -0.234 3.934 4.170 -0.004 0.000 0.242 70 I C 2.786 178.913 176.117 0.016 0.000 1.091 70 I CA 1.130 62.463 61.300 0.055 0.000 1.368 70 I CB -0.473 37.581 38.000 0.089 0.000 1.058 70 I HN 0.157 nan 8.210 nan 0.000 0.410 71 A N 0.720 123.547 122.820 0.012 0.000 1.933 71 A HA -0.237 4.080 4.320 -0.004 0.000 0.218 71 A C 2.447 180.099 177.584 0.113 0.000 1.175 71 A CA 1.662 53.687 52.037 -0.020 0.000 0.628 71 A CB -0.667 18.410 19.000 0.128 0.000 0.814 71 A HN 0.349 nan 8.150 nan 0.000 0.444 72 R N -0.429 120.147 120.500 0.128 0.000 2.096 72 R HA -0.187 4.151 4.340 -0.004 0.000 0.235 72 R C 2.142 178.497 176.300 0.092 0.000 1.127 72 R CA 1.940 58.120 56.100 0.133 0.000 0.968 72 R CB -0.147 30.200 30.300 0.079 0.000 0.861 72 R HN 0.382 nan 8.270 nan 0.000 0.440 73 K N -0.118 120.311 120.400 0.049 0.000 2.062 73 K HA -0.029 4.288 4.320 -0.004 0.000 0.205 73 K C 1.751 178.351 176.600 0.001 0.000 1.051 73 K CA 1.374 57.679 56.287 0.029 0.000 0.941 73 K CB -0.120 32.398 32.500 0.029 0.000 0.719 73 K HN 0.049 nan 8.250 nan 0.000 0.440 74 V N 0.498 120.375 119.914 -0.062 0.000 2.379 74 V HA -0.126 3.992 4.120 -0.004 0.000 0.245 74 V C 1.919 177.920 176.094 -0.155 0.000 1.044 74 V CA 1.459 63.663 62.300 -0.160 0.000 1.036 74 V CB -0.574 31.069 31.823 -0.301 0.000 0.664 74 V HN 0.158 nan 8.190 nan 0.000 0.453 75 F N 1.554 121.468 119.950 -0.059 0.000 2.186 75 F HA 0.028 4.553 4.527 -0.003 0.000 0.299 75 F C 2.412 178.172 175.800 -0.065 0.000 1.090 75 F CA 1.266 59.219 58.000 -0.078 0.000 1.307 75 F CB -1.319 37.634 39.000 -0.077 0.000 1.019 75 F HN 0.194 nan 8.300 nan 0.000 0.489 76 G N -0.604 108.279 108.800 0.138 0.000 2.432 76 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.219 76 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.219 76 G C 1.759 176.677 174.900 0.031 0.000 1.135 76 G CA 0.684 45.823 45.100 0.065 0.000 0.767 76 G HN 0.428 nan 8.290 nan 0.000 0.550 77 A N -0.456 122.373 122.820 0.015 0.000 2.235 77 A HA 0.457 4.775 4.320 -0.004 0.000 0.208 77 A C 1.981 179.557 177.584 -0.013 0.000 1.172 77 A CA 1.374 53.407 52.037 -0.006 0.000 0.786 77 A CB -0.430 18.557 19.000 -0.021 0.000 0.804 77 A HN 1.577 nan 8.150 nan 0.000 0.479 78 G N -2.335 106.466 108.800 0.001 0.000 2.184 78 G HA2 0.139 4.097 3.960 -0.004 0.000 0.206 78 G HA3 0.139 4.097 3.960 -0.004 0.000 0.206 78 G C 0.440 175.328 174.900 -0.020 0.000 0.995 78 G CA 0.040 45.134 45.100 -0.010 0.000 0.651 78 G HN 1.565 nan 8.290 nan 0.000 0.511 79 A N 0.573 123.372 122.820 -0.034 0.000 2.520 79 A HA 0.482 4.800 4.320 -0.004 0.000 0.245 79 A C 1.197 178.777 177.584 -0.006 0.000 1.072 79 A CA 1.029 53.020 52.037 -0.076 0.000 0.761 79 A CB 0.223 19.088 19.000 -0.225 0.000 1.004 79 A HN 0.269 nan 8.150 nan 0.000 0.499 80 D N 0.246 120.576 120.400 -0.117 0.000 2.213 80 D HA 0.061 4.698 4.640 -0.004 0.000 0.205 80 D C -0.555 175.324 176.300 -0.702 0.000 0.961 80 D CA 1.702 55.472 54.000 -0.384 0.000 0.853 80 D CB 0.118 40.671 40.800 -0.413 0.000 0.967 80 D HN 0.661 nan 8.370 nan 0.000 0.496 81 Y N -0.864 119.426 120.300 -0.017 0.000 2.544 81 Y HA 0.404 4.951 4.550 -0.005 0.000 0.342 81 Y C -0.423 175.411 175.900 -0.110 0.000 1.062 81 Y CA -1.033 57.062 58.100 -0.009 0.000 1.023 81 Y CB 1.981 40.345 38.460 -0.160 0.000 1.308 81 Y HN -0.428 nan 8.280 nan 0.000 0.457 82 V N 3.842 123.787 119.914 0.052 0.000 2.540 82 V HA 0.441 4.558 4.120 -0.004 0.000 0.302 82 V C -0.297 175.761 176.094 -0.061 0.000 1.035 82 V CA -0.873 61.329 62.300 -0.162 0.000 0.873 82 V CB 1.965 33.556 31.823 -0.387 0.000 0.992 82 V HN 0.603 nan 8.190 nan 0.000 0.428 83 I N 5.504 126.000 120.570 -0.123 0.000 2.371 83 I HA 0.450 4.617 4.170 -0.004 0.000 0.290 83 I C -0.148 175.883 176.117 -0.144 0.000 1.028 83 I CA -0.256 60.977 61.300 -0.112 0.000 1.345 83 I CB 1.457 39.374 38.000 -0.139 0.000 1.407 83 I HN 0.530 nan 8.210 nan 0.000 0.501 84 V N 3.304 123.142 119.914 -0.126 0.000 2.823 84 V HA 0.516 4.633 4.120 -0.004 0.000 0.312 84 V C -0.223 175.748 176.094 -0.206 0.000 1.072 84 V CA -0.867 61.349 62.300 -0.141 0.000 0.937 84 V CB 1.796 33.579 31.823 -0.066 0.000 1.013 84 V HN 0.532 nan 8.190 nan 0.000 0.430 85 H N 1.954 120.921 119.070 -0.172 0.000 2.615 85 H HA 0.402 4.956 4.556 -0.003 0.000 0.363 85 H C 0.935 176.064 175.328 -0.331 0.000 1.148 85 H CA 0.672 56.559 56.048 -0.269 0.000 1.401 85 H CB 2.076 31.523 29.762 -0.525 0.000 1.461 85 H HN 0.922 nan 8.280 nan 0.000 0.588 86 T N 2.796 117.216 114.554 -0.224 0.000 3.031 86 T HA -0.086 4.261 4.350 -0.004 0.000 0.254 86 T C 1.812 176.330 174.700 -0.303 0.000 1.060 86 T CA 0.369 62.275 62.100 -0.323 0.000 1.135 86 T CB -0.062 68.472 68.868 -0.557 0.000 0.896 86 T HN 0.594 nan 8.240 nan 0.000 0.472 87 F N 1.645 121.355 119.950 -0.400 0.000 2.373 87 F HA 0.048 4.571 4.527 -0.007 0.000 0.300 87 F C 1.601 177.399 175.800 -0.003 0.000 1.080 87 F CA 0.138 58.068 58.000 -0.117 0.000 1.417 87 F CB -1.217 37.761 39.000 -0.036 0.000 1.070 87 F HN -0.071 nan 8.300 nan 0.000 0.546 88 V N 1.028 120.735 119.914 -0.345 0.000 3.380 88 V HA 0.341 4.459 4.120 -0.004 0.000 0.268 88 V C 1.169 177.243 176.094 -0.033 0.000 1.168 88 V CA 0.721 62.912 62.300 -0.182 0.000 1.156 88 V CB -1.160 30.463 31.823 -0.333 0.000 0.785 88 V HN 0.882 nan 8.190 nan 0.000 0.487 89 G N -0.111 108.687 108.800 -0.004 0.000 2.539 89 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.686 89 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.686 89 G C 0.192 175.103 174.900 0.018 0.000 1.258 89 G CA 0.011 45.132 45.100 0.035 0.000 0.846 89 G HN 0.078 nan 8.290 nan 0.000 0.647 90 R N 0.139 120.662 120.500 0.038 0.000 2.092 90 R HA -0.118 4.219 4.340 -0.004 0.000 0.231 90 R C 2.434 178.747 176.300 0.022 0.000 1.119 90 R CA 2.508 58.628 56.100 0.033 0.000 0.970 90 R CB -0.320 30.006 30.300 0.043 0.000 0.864 90 R HN 0.699 nan 8.270 nan 0.000 0.440 91 D N -0.367 120.045 120.400 0.020 0.000 2.117 91 D HA -0.110 4.528 4.640 -0.004 0.000 0.197 91 D C 1.616 177.922 176.300 0.010 0.000 0.987 91 D CA 1.436 55.445 54.000 0.016 0.000 0.829 91 D CB -0.526 40.284 40.800 0.016 0.000 0.961 91 D HN 0.066 nan 8.370 nan 0.000 0.460 92 S N -0.304 115.395 115.700 -0.001 0.000 2.402 92 S HA -0.045 4.422 4.470 -0.004 0.000 0.229 92 S C 2.198 176.792 174.600 -0.009 0.000 1.021 92 S CA 0.623 58.816 58.200 -0.012 0.000 0.974 92 S CB -0.147 63.030 63.200 -0.038 0.000 0.800 92 S HN 0.188 nan 8.310 nan 0.000 0.484 93 V N 1.963 121.872 119.914 -0.009 0.000 2.323 93 V HA -0.109 4.008 4.120 -0.004 0.000 0.244 93 V C 2.357 178.466 176.094 0.025 0.000 1.041 93 V CA 1.265 63.566 62.300 0.001 0.000 1.025 93 V CB -0.496 31.327 31.823 0.001 0.000 0.656 93 V HN 0.440 nan 8.190 nan 0.000 0.451 94 M N 0.056 119.671 119.600 0.024 0.000 2.213 94 M HA -0.115 4.363 4.480 -0.004 0.000 0.263 94 M C 2.334 178.652 176.300 0.030 0.000 1.062 94 M CA 1.965 57.282 55.300 0.028 0.000 1.105 94 M CB -1.500 31.114 32.600 0.023 0.000 1.385 94 M HN 0.414 nan 8.290 nan 0.000 0.417 95 A N -0.507 122.331 122.820 0.030 0.000 2.019 95 A HA -0.042 4.276 4.320 -0.004 0.000 0.219 95 A C 2.378 179.998 177.584 0.060 0.000 1.164 95 A CA 1.529 53.587 52.037 0.035 0.000 0.644 95 A CB -0.607 18.410 19.000 0.029 0.000 0.805 95 A HN 0.326 nan 8.150 nan 0.000 0.449 96 V N -0.378 119.581 119.914 0.077 0.000 2.426 96 V HA -0.109 4.008 4.120 -0.004 0.000 0.242 96 V C 2.366 178.556 176.094 0.161 0.000 1.036 96 V CA 1.793 64.181 62.300 0.148 0.000 1.044 96 V CB -0.568 31.330 31.823 0.126 0.000 0.688 96 V HN 0.608 nan 8.190 nan 0.000 0.462 97 K N 0.524 120.980 120.400 0.093 0.000 2.152 97 K HA -0.238 4.079 4.320 -0.004 0.000 0.206 97 K C 1.994 178.586 176.600 -0.013 0.000 1.048 97 K CA 1.819 58.139 56.287 0.054 0.000 0.933 97 K CB -0.087 32.442 32.500 0.049 0.000 0.721 97 K HN 0.553 nan 8.250 nan 0.000 0.447 98 E N 0.112 120.309 120.200 -0.005 0.000 2.265 98 E HA -0.143 4.205 4.350 -0.004 0.000 0.196 98 E C 1.585 178.132 176.600 -0.088 0.000 0.996 98 E CA 0.766 57.145 56.400 -0.035 0.000 0.832 98 E CB 0.113 29.807 29.700 -0.010 0.000 0.756 98 E HN 0.335 nan 8.360 nan 0.000 0.491 99 L N -0.999 120.160 121.223 -0.107 0.000 2.590 99 L HA 0.272 4.609 4.340 -0.004 0.000 0.227 99 L C 0.953 177.355 176.870 -0.780 0.000 1.099 99 L CA -0.035 54.670 54.840 -0.224 0.000 0.872 99 L CB 0.767 42.842 42.059 0.027 0.000 1.088 99 L HN 0.064 nan 8.230 nan 0.000 0.479 100 G N -1.122 107.127 108.800 -0.919 0.000 2.342 100 G HA2 0.210 4.167 3.960 -0.004 0.000 0.297 100 G HA3 0.210 4.167 3.960 -0.004 0.000 0.297 100 G C -1.598 172.998 174.900 -0.507 0.000 1.313 100 G CA -0.749 43.483 45.100 -1.447 0.000 0.830 100 G HN -0.244 nan 8.290 nan 0.000 0.506 101 E N 0.064 120.090 120.200 -0.289 0.000 2.360 101 E HA 0.458 4.806 4.350 -0.004 0.000 0.269 101 E C 0.352 177.123 176.600 0.286 0.000 1.022 101 E CA -0.063 56.353 56.400 0.027 0.000 0.887 101 E CB 1.428 31.054 29.700 -0.122 0.000 0.990 101 E HN 0.697 nan 8.360 nan 0.000 0.426 102 I N -1.261 119.487 120.570 0.296 0.000 2.892 102 I HA 0.597 4.765 4.170 -0.004 0.000 0.306 102 I C -0.483 175.789 176.117 0.258 0.000 1.078 102 I CA -1.220 60.237 61.300 0.262 0.000 1.032 102 I CB 1.776 39.883 38.000 0.179 0.000 1.229 102 I HN 0.247 nan 8.210 nan 0.000 0.435 103 I N 3.840 124.507 120.570 0.161 0.000 2.447 103 I HA 0.409 4.577 4.170 -0.004 0.000 0.287 103 I C -0.592 175.548 176.117 0.038 0.000 1.023 103 I CA -0.444 60.926 61.300 0.116 0.000 1.083 103 I CB 2.048 40.092 38.000 0.074 0.000 1.245 103 I HN 0.510 nan 8.210 nan 0.000 0.434 104 M N 5.706 125.326 119.600 0.033 0.000 2.264 104 M HA 0.407 4.884 4.480 -0.004 0.000 0.352 104 M C -0.561 175.733 176.300 -0.011 0.000 1.173 104 M CA -0.853 54.443 55.300 -0.007 0.000 1.075 104 M CB 1.883 34.489 32.600 0.010 0.000 1.621 104 M HN 0.191 nan 8.290 nan 0.000 0.457 105 V N 4.155 124.035 119.914 -0.058 0.000 2.455 105 V HA 0.090 4.207 4.120 -0.004 0.000 0.273 105 V C 0.787 176.914 176.094 0.056 0.000 1.045 105 V CA -0.110 62.188 62.300 -0.005 0.000 0.976 105 V CB 1.002 32.785 31.823 -0.066 0.000 0.993 105 V HN 0.866 nan 8.190 nan 0.000 0.475 106 V N 1.342 121.348 119.914 0.154 0.000 3.604 106 V HA 0.520 4.637 4.120 -0.004 0.000 0.277 106 V C 0.306 176.635 176.094 0.390 0.000 1.399 106 V CA 0.306 62.790 62.300 0.307 0.000 1.034 106 V CB 0.190 32.181 31.823 0.279 0.000 0.824 106 V HN 0.825 nan 8.190 nan 0.000 0.439 107 E N 0.042 120.406 120.200 0.274 0.000 2.380 107 E HA 0.648 4.995 4.350 -0.004 0.000 0.281 107 E C -1.680 175.047 176.600 0.211 0.000 0.999 107 E CA -0.692 55.851 56.400 0.237 0.000 0.800 107 E CB 2.361 32.163 29.700 0.171 0.000 1.228 107 E HN 0.335 nan 8.360 nan 0.000 0.436 108 M N 1.006 120.731 119.600 0.208 0.000 2.691 108 M HA 0.305 4.782 4.480 -0.004 0.000 0.293 108 M C 0.409 176.818 176.300 0.182 0.000 1.259 108 M CA -0.660 54.788 55.300 0.247 0.000 0.827 108 M CB 2.172 35.026 32.600 0.423 0.000 1.753 108 M HN 0.570 nan 8.290 nan 0.000 0.465 109 S N -1.821 114.018 115.700 0.232 0.000 2.539 109 S HA 0.130 4.598 4.470 -0.004 0.000 0.221 109 S C 0.318 174.999 174.600 0.135 0.000 0.987 109 S CA -0.519 57.763 58.200 0.137 0.000 0.929 109 S CB -0.426 62.840 63.200 0.109 0.000 0.832 109 S HN 0.771 nan 8.310 nan 0.000 0.492 110 H N 0.838 119.939 119.070 0.052 0.000 2.546 110 H HA 0.435 4.987 4.556 -0.005 0.000 0.365 110 H C -2.367 172.978 175.328 0.027 0.000 1.220 110 H CA -1.784 54.290 56.048 0.043 0.000 1.386 110 H CB -0.467 29.328 29.762 0.055 0.000 1.510 110 H HN -0.098 nan 8.280 nan 0.000 0.591 111 P HA -0.094 nan 4.420 nan 0.000 0.216 111 P C 1.714 178.888 177.300 -0.210 0.000 1.150 111 P CA 2.246 65.285 63.100 -0.103 0.000 0.837 111 P CB -0.342 31.347 31.700 -0.018 0.000 0.786 112 G N -0.140 108.535 108.800 -0.208 0.000 2.470 112 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.220 112 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.220 112 G C 1.562 176.252 174.900 -0.349 0.000 1.121 112 G CA 0.698 45.701 45.100 -0.162 0.000 0.766 112 G HN 0.335 nan 8.290 nan 0.000 0.553 113 A N 0.688 123.011 122.820 -0.827 0.000 2.067 113 A HA 0.121 4.439 4.320 -0.004 0.000 0.219 113 A C 2.171 179.625 177.584 -0.218 0.000 1.158 113 A CA 0.788 52.566 52.037 -0.430 0.000 0.661 113 A CB -0.187 18.575 19.000 -0.396 0.000 0.801 113 A HN 0.293 nan 8.150 nan 0.000 0.452 114 L N -0.179 120.900 121.223 -0.239 0.000 2.362 114 L HA -0.117 4.221 4.340 -0.004 0.000 0.219 114 L C 2.071 178.791 176.870 -0.251 0.000 1.134 114 L CA 1.553 56.279 54.840 -0.191 0.000 0.807 114 L CB -1.506 40.454 42.059 -0.165 0.000 0.927 114 L HN 0.546 nan 8.230 nan 0.000 0.447 115 E N -0.937 119.058 120.200 -0.342 0.000 2.076 115 E HA -0.099 4.249 4.350 -0.004 0.000 0.190 115 E C 1.437 177.432 176.600 -1.009 0.000 0.979 115 E CA 1.267 57.256 56.400 -0.686 0.000 0.807 115 E CB 0.131 29.377 29.700 -0.757 0.000 0.761 115 E HN 0.437 nan 8.360 nan 0.000 0.454 116 F N -1.831 118.081 119.950 -0.064 0.000 2.665 116 F HA 0.168 4.693 4.527 -0.003 0.000 0.328 116 F C 1.709 177.491 175.800 -0.029 0.000 0.848 116 F CA -0.370 57.592 58.000 -0.064 0.000 1.071 116 F CB 0.324 39.264 39.000 -0.099 0.000 0.906 116 F HN -0.114 nan 8.300 nan 0.000 0.654 117 I N 1.111 121.787 120.570 0.177 0.000 2.110 117 I HA -0.212 3.955 4.170 -0.004 0.000 0.236 117 I C 1.690 177.915 176.117 0.181 0.000 1.068 117 I CA 1.474 62.934 61.300 0.266 0.000 1.333 117 I CB -1.052 37.112 38.000 0.272 0.000 1.054 117 I HN 0.159 nan 8.210 nan 0.000 0.402 118 N N 1.028 119.773 118.700 0.075 0.000 2.223 118 N HA -0.119 4.618 4.740 -0.004 0.000 0.185 118 N C -0.954 174.531 175.510 -0.041 0.000 1.016 118 N CA 1.175 54.240 53.050 0.025 0.000 0.863 118 N CB -1.640 36.837 38.487 -0.017 0.000 0.983 118 N HN 0.277 nan 8.380 nan 0.000 0.429 119 P HA 0.001 nan 4.420 nan 0.000 0.228 119 P C 0.747 177.964 177.300 -0.138 0.000 1.151 119 P CA 0.830 63.877 63.100 -0.088 0.000 0.770 119 P CB 0.127 31.778 31.700 -0.082 0.000 0.786 120 L N -2.641 118.438 121.223 -0.241 0.000 2.693 120 L HA 0.116 4.454 4.340 -0.004 0.000 0.235 120 L C 1.751 178.199 176.870 -0.703 0.000 1.127 120 L CA 0.232 54.732 54.840 -0.567 0.000 0.914 120 L CB -0.560 40.923 42.059 -0.961 0.000 1.193 120 L HN -0.093 nan 8.230 nan 0.000 0.502 121 T N -0.281 114.132 114.554 -0.235 0.000 2.665 121 T HA -0.206 4.141 4.350 -0.004 0.000 0.268 121 T C 1.300 176.033 174.700 0.056 0.000 1.035 121 T CA 1.834 63.954 62.100 0.033 0.000 1.151 121 T CB -0.096 68.848 68.868 0.126 0.000 0.862 121 T HN 0.302 nan 8.240 nan 0.000 0.438 122 D N 0.700 121.118 120.400 0.030 0.000 2.104 122 D HA -0.058 4.580 4.640 -0.004 0.000 0.194 122 D C 2.410 178.723 176.300 0.022 0.000 0.994 122 D CA 1.093 55.133 54.000 0.065 0.000 0.830 122 D CB -0.228 40.610 40.800 0.063 0.000 0.959 122 D HN 0.308 nan 8.370 nan 0.000 0.452 123 R N -0.673 119.787 120.500 -0.067 0.000 2.115 123 R HA -0.055 4.283 4.340 -0.004 0.000 0.230 123 R C 2.175 178.535 176.300 0.100 0.000 1.111 123 R CA 0.603 56.683 56.100 -0.034 0.000 0.976 123 R CB -0.210 30.026 30.300 -0.107 0.000 0.870 123 R HN 0.173 nan 8.270 nan 0.000 0.445 124 F N 0.664 120.671 119.950 0.095 0.000 2.234 124 F HA -0.077 4.447 4.527 -0.006 0.000 0.299 124 F C 2.053 177.904 175.800 0.084 0.000 1.087 124 F CA 0.514 58.576 58.000 0.103 0.000 1.340 124 F CB -0.510 38.569 39.000 0.131 0.000 1.031 124 F HN -0.049 nan 8.300 nan 0.000 0.500 125 I N -0.333 120.390 120.570 0.254 0.000 2.252 125 I HA -0.209 3.959 4.170 -0.004 0.000 0.245 125 I C 2.304 178.486 176.117 0.110 0.000 1.102 125 I CA 1.035 62.428 61.300 0.156 0.000 1.385 125 I CB -0.325 37.742 38.000 0.111 0.000 1.064 125 I HN 0.003 nan 8.210 nan 0.000 0.414 126 E N 0.455 120.714 120.200 0.099 0.000 2.110 126 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 126 E C 2.436 179.087 176.600 0.086 0.000 0.988 126 E CA 1.030 57.472 56.400 0.071 0.000 0.804 126 E CB -0.349 29.384 29.700 0.056 0.000 0.745 126 E HN 0.318 nan 8.360 nan 0.000 0.458 127 V N 1.546 121.537 119.914 0.128 0.000 2.307 127 V HA -0.224 3.894 4.120 -0.004 0.000 0.245 127 V C 2.440 178.593 176.094 0.098 0.000 1.045 127 V CA 1.721 64.096 62.300 0.124 0.000 1.024 127 V CB -0.830 31.102 31.823 0.181 0.000 0.651 127 V HN 0.242 nan 8.190 nan 0.000 0.449 128 A N 0.394 123.278 122.820 0.107 0.000 1.940 128 A HA -0.253 4.064 4.320 -0.004 0.000 0.219 128 A C 2.027 179.646 177.584 0.057 0.000 1.176 128 A CA 2.105 54.189 52.037 0.079 0.000 0.631 128 A CB -0.711 18.340 19.000 0.085 0.000 0.814 128 A HN 0.592 nan 8.150 nan 0.000 0.446 129 N N -0.222 118.511 118.700 0.054 0.000 2.166 129 N HA -0.146 4.592 4.740 -0.004 0.000 0.186 129 N C 1.716 177.246 175.510 0.034 0.000 1.019 129 N CA 1.385 54.456 53.050 0.036 0.000 0.856 129 N CB -0.279 38.225 38.487 0.029 0.000 0.993 129 N HN 0.635 nan 8.380 nan 0.000 0.426 130 E N 0.901 121.126 120.200 0.041 0.000 2.112 130 E HA 0.019 4.367 4.350 -0.004 0.000 0.190 130 E C 1.969 178.591 176.600 0.037 0.000 0.979 130 E CA 0.321 56.743 56.400 0.037 0.000 0.814 130 E CB 0.029 29.754 29.700 0.041 0.000 0.762 130 E HN 0.334 nan 8.360 nan 0.000 0.460 131 I N 0.835 121.432 120.570 0.044 0.000 2.439 131 I HA -0.138 4.029 4.170 -0.004 0.000 0.251 131 I C 0.180 176.323 176.117 0.043 0.000 1.139 131 I CA 0.684 62.009 61.300 0.043 0.000 1.438 131 I CB -0.108 37.921 38.000 0.048 0.000 1.085 131 I HN 0.070 nan 8.210 nan 0.000 0.427 132 E N 0.675 120.900 120.200 0.042 0.000 2.252 132 E HA -0.160 4.188 4.350 -0.004 0.000 0.199 132 E C -2.146 174.490 176.600 0.060 0.000 1.352 132 E CA -0.342 56.082 56.400 0.040 0.000 0.682 132 E CB -1.325 28.395 29.700 0.034 0.000 1.142 132 E HN 0.389 nan 8.360 nan 0.000 0.367 133 P HA -0.016 nan 4.420 nan 0.000 0.277 133 P C 0.495 177.879 177.300 0.141 0.000 1.271 133 P CA -0.378 62.791 63.100 0.116 0.000 0.795 133 P CB 0.462 32.223 31.700 0.102 0.000 1.101 134 F N 0.551 120.554 119.950 0.088 0.000 2.171 134 F HA 0.075 4.599 4.527 -0.005 0.000 0.300 134 F C 0.895 176.731 175.800 0.058 0.000 1.090 134 F CA 2.065 60.126 58.000 0.102 0.000 1.293 134 F CB -0.285 38.831 39.000 0.195 0.000 1.013 134 F HN 0.523 nan 8.300 nan 0.000 0.486 135 G N -0.833 107.965 108.800 -0.004 0.000 2.550 135 G HA2 0.472 4.430 3.960 -0.004 0.000 0.293 135 G HA3 0.472 4.430 3.960 -0.004 0.000 0.293 135 G C -1.936 172.975 174.900 0.018 0.000 1.402 135 G CA -0.223 44.809 45.100 -0.113 0.000 0.784 135 G HN 0.536 nan 8.290 nan 0.000 0.482 136 V N -1.954 117.968 119.914 0.014 0.000 2.960 136 V HA 0.889 5.007 4.120 -0.004 0.000 0.315 136 V C -0.508 175.614 176.094 0.047 0.000 1.087 136 V CA -1.173 61.152 62.300 0.042 0.000 0.982 136 V CB 1.847 33.705 31.823 0.059 0.000 1.039 136 V HN 1.020 nan 8.190 nan 0.000 0.437 137 I N 2.027 122.627 120.570 0.051 0.000 2.545 137 I HA 0.908 5.076 4.170 -0.004 0.000 0.292 137 I C -0.267 175.897 176.117 0.078 0.000 1.040 137 I CA -0.526 60.807 61.300 0.054 0.000 1.068 137 I CB 1.629 39.645 38.000 0.028 0.000 1.251 137 I HN 1.254 nan 8.210 nan 0.000 0.424 138 A N 7.909 130.779 122.820 0.084 0.000 2.606 138 A HA 0.807 5.124 4.320 -0.004 0.000 0.293 138 A C -2.959 174.676 177.584 0.085 0.000 1.082 138 A CA -1.240 50.857 52.037 0.100 0.000 0.685 138 A CB 1.666 20.732 19.000 0.111 0.000 1.284 138 A HN 0.433 nan 8.150 nan 0.000 0.408 139 P HA 0.205 nan 4.420 nan 0.000 0.269 139 P C 0.526 177.860 177.300 0.058 0.000 1.209 139 P CA 0.497 63.639 63.100 0.070 0.000 0.776 139 P CB 0.823 32.565 31.700 0.068 0.000 0.876 140 G N 1.107 109.937 108.800 0.050 0.000 3.575 140 G HA2 0.036 3.994 3.960 -0.004 0.000 0.273 140 G HA3 0.036 3.994 3.960 -0.004 0.000 0.273 140 G C 1.017 175.936 174.900 0.031 0.000 1.053 140 G CA -0.010 45.115 45.100 0.042 0.000 0.803 140 G HN 0.386 nan 8.290 nan 0.000 0.528 141 T N 0.734 115.305 114.554 0.029 0.000 2.699 141 T HA -0.072 4.276 4.350 -0.004 0.000 0.268 141 T C 1.214 175.922 174.700 0.013 0.000 1.036 141 T CA 0.840 62.952 62.100 0.020 0.000 1.147 141 T CB 0.024 68.903 68.868 0.019 0.000 0.862 141 T HN 0.218 nan 8.240 nan 0.000 0.446 142 R N 1.436 121.944 120.500 0.012 0.000 2.310 142 R HA 0.223 4.560 4.340 -0.004 0.000 0.324 142 R C -1.933 174.376 176.300 0.016 0.000 0.955 142 R CA -2.116 53.988 56.100 0.007 0.000 0.830 142 R CB 1.513 31.810 30.300 -0.004 0.000 1.154 142 R HN 0.129 nan 8.270 nan 0.000 0.458 143 P HA -0.230 nan 4.420 nan 0.000 0.221 143 P C 0.809 178.127 177.300 0.031 0.000 1.145 143 P CA 1.143 64.256 63.100 0.022 0.000 0.795 143 P CB 0.403 32.112 31.700 0.014 0.000 0.775 144 E N 0.133 120.349 120.200 0.027 0.000 2.150 144 E HA -0.176 4.171 4.350 -0.004 0.000 0.193 144 E C 2.021 178.662 176.600 0.069 0.000 0.985 144 E CA 0.768 57.192 56.400 0.040 0.000 0.814 144 E CB 0.013 29.725 29.700 0.021 0.000 0.752 144 E HN 0.012 nan 8.360 nan 0.000 0.466 145 R N 0.540 121.066 120.500 0.043 0.000 2.090 145 R HA -0.048 4.289 4.340 -0.004 0.000 0.228 145 R C 2.370 178.745 176.300 0.125 0.000 1.110 145 R CA 0.463 56.597 56.100 0.057 0.000 0.973 145 R CB -0.622 29.683 30.300 0.009 0.000 0.869 145 R HN 0.295 nan 8.270 nan 0.000 0.440 146 I N -0.037 120.584 120.570 0.085 0.000 2.127 146 I HA -0.178 3.989 4.170 -0.004 0.000 0.241 146 I C 2.357 178.527 176.117 0.088 0.000 1.075 146 I CA 1.798 63.146 61.300 0.079 0.000 1.334 146 I CB -1.749 36.281 38.000 0.050 0.000 1.040 146 I HN 0.195 nan 8.210 nan 0.000 0.405 147 G N -0.341 108.508 108.800 0.083 0.000 2.440 147 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.218 147 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.218 147 G C 1.791 176.748 174.900 0.094 0.000 1.154 147 G CA 0.882 46.024 45.100 0.070 0.000 0.767 147 G HN 0.407 nan 8.290 nan 0.000 0.552 148 Y N 1.155 121.460 120.300 0.008 0.000 2.128 148 Y HA -0.139 4.408 4.550 -0.004 0.000 0.284 148 Y C 2.583 178.492 175.900 0.014 0.000 1.154 148 Y CA 1.705 59.811 58.100 0.010 0.000 1.149 148 Y CB -0.149 38.318 38.460 0.011 0.000 0.976 148 Y HN 0.190 nan 8.280 nan 0.000 0.505 149 I N -0.214 120.479 120.570 0.204 0.000 2.252 149 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 149 I C 2.535 178.656 176.117 0.007 0.000 1.102 149 I CA 1.347 62.712 61.300 0.108 0.000 1.385 149 I CB -0.391 37.704 38.000 0.159 0.000 1.064 149 I HN 0.134 nan 8.210 nan 0.000 0.414 150 R N 1.629 122.140 120.500 0.017 0.000 2.091 150 R HA -0.207 4.131 4.340 -0.004 0.000 0.238 150 R C 1.666 177.942 176.300 -0.040 0.000 1.136 150 R CA 1.876 57.971 56.100 -0.008 0.000 0.959 150 R CB -0.945 29.354 30.300 -0.001 0.000 0.856 150 R HN 0.291 nan 8.270 nan 0.000 0.437 151 D N -0.059 120.302 120.400 -0.065 0.000 2.149 151 D HA -0.140 4.497 4.640 -0.004 0.000 0.198 151 D C 1.790 178.023 176.300 -0.111 0.000 0.990 151 D CA 1.298 55.243 54.000 -0.092 0.000 0.839 151 D CB -0.084 40.640 40.800 -0.126 0.000 0.948 151 D HN 0.335 nan 8.370 nan 0.000 0.460 152 R N -0.624 119.789 120.500 -0.146 0.000 2.254 152 R HA 0.136 4.473 4.340 -0.004 0.000 0.195 152 R C 0.432 176.698 176.300 -0.058 0.000 0.957 152 R CA -0.323 55.703 56.100 -0.124 0.000 1.024 152 R CB 0.272 30.461 30.300 -0.185 0.000 0.952 152 R HN 0.041 nan 8.270 nan 0.000 0.484 153 L N 2.037 123.236 121.223 -0.039 0.000 2.305 153 L HA 0.147 4.485 4.340 -0.004 0.000 0.281 153 L C 0.050 176.908 176.870 -0.019 0.000 1.085 153 L CA -0.211 54.621 54.840 -0.015 0.000 0.813 153 L CB 0.890 42.947 42.059 -0.004 0.000 1.157 153 L HN -0.158 nan 8.230 nan 0.000 0.436 154 K N 4.349 124.742 120.400 -0.012 0.000 2.511 154 K HA -0.041 4.277 4.320 -0.004 0.000 0.280 154 K C 0.038 176.625 176.600 -0.021 0.000 1.008 154 K CA 0.090 56.369 56.287 -0.013 0.000 1.050 154 K CB 0.322 32.819 32.500 -0.005 0.000 0.889 154 K HN 0.758 nan 8.250 nan 0.000 0.484 155 E N 2.269 122.457 120.200 -0.021 0.000 2.442 155 E HA -0.034 4.313 4.350 -0.004 0.000 0.262 155 E C 0.683 177.266 176.600 -0.028 0.000 1.004 155 E CA 1.223 57.608 56.400 -0.026 0.000 0.928 155 E CB 0.289 29.977 29.700 -0.020 0.000 0.937 155 E HN 0.871 nan 8.360 nan 0.000 0.446 156 G N 3.955 112.731 108.800 -0.041 0.000 2.313 156 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.215 156 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.215 156 G C 0.258 175.106 174.900 -0.086 0.000 1.023 156 G CA 0.010 45.082 45.100 -0.046 0.000 0.626 156 G HN 0.542 nan 8.290 nan 0.000 0.503 157 I N 2.614 123.133 120.570 -0.084 0.000 2.371 157 I HA 0.321 4.489 4.170 -0.004 0.000 0.290 157 I C 0.469 176.491 176.117 -0.157 0.000 1.028 157 I CA -0.761 60.464 61.300 -0.125 0.000 1.345 157 I CB 1.156 39.119 38.000 -0.062 0.000 1.407 157 I HN -0.066 nan 8.210 nan 0.000 0.501 158 K N 6.667 126.896 120.400 -0.284 0.000 2.126 158 K HA 0.559 4.877 4.320 -0.004 0.000 0.257 158 K C -0.430 176.116 176.600 -0.091 0.000 1.007 158 K CA -0.460 55.698 56.287 -0.214 0.000 0.928 158 K CB 1.555 33.854 32.500 -0.335 0.000 1.013 158 K HN 0.499 nan 8.250 nan 0.000 0.473 159 I N 2.511 123.076 120.570 -0.009 0.000 2.406 159 I HA 0.240 4.408 4.170 -0.004 0.000 0.290 159 I C -0.786 175.395 176.117 0.106 0.000 0.999 159 I CA -1.002 60.320 61.300 0.036 0.000 1.124 159 I CB 1.175 39.193 38.000 0.030 0.000 1.289 159 I HN 0.167 nan 8.210 nan 0.000 0.441 160 L N 6.327 127.613 121.223 0.106 0.000 2.341 160 L HA 0.774 5.112 4.340 -0.004 0.000 0.278 160 L C -0.183 176.743 176.870 0.093 0.000 1.005 160 L CA -0.225 54.697 54.840 0.137 0.000 0.818 160 L CB 1.878 43.986 42.059 0.082 0.000 1.259 160 L HN 0.652 nan 8.230 nan 0.000 0.418 161 A N 4.714 127.591 122.820 0.095 0.000 2.357 161 A HA 0.898 5.216 4.320 -0.004 0.000 0.295 161 A C -2.775 174.848 177.584 0.066 0.000 1.121 161 A CA -1.339 50.741 52.037 0.073 0.000 0.742 161 A CB 1.279 20.318 19.000 0.065 0.000 1.181 161 A HN 0.368 nan 8.150 nan 0.000 0.454 162 P HA 0.446 nan 4.420 nan 0.000 0.280 162 P C 0.715 178.045 177.300 0.049 0.000 1.272 162 P CA 0.781 63.913 63.100 0.054 0.000 0.819 162 P CB 1.150 32.883 31.700 0.055 0.000 1.122 163 G N 1.448 110.273 108.800 0.042 0.000 2.249 163 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.273 163 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.273 163 G C 0.793 175.710 174.900 0.028 0.000 1.036 163 G CA 0.304 45.425 45.100 0.035 0.000 0.824 163 G HN 0.660 nan 8.290 nan 0.000 0.504 164 I N -1.736 118.850 120.570 0.026 0.000 2.830 164 I HA 0.380 4.547 4.170 -0.004 0.000 0.263 164 I C 1.076 177.200 176.117 0.012 0.000 1.230 164 I CA 1.650 62.963 61.300 0.021 0.000 1.480 164 I CB -1.439 36.574 38.000 0.022 0.000 1.095 164 I HN 1.777 nan 8.210 nan 0.000 0.455 165 G N 0.189 108.994 108.800 0.008 0.000 2.640 165 G HA2 0.169 4.127 3.960 -0.004 0.000 0.686 165 G HA3 0.169 4.127 3.960 -0.004 0.000 0.686 165 G C 0.182 175.079 174.900 -0.006 0.000 1.229 165 G CA -0.208 44.893 45.100 0.001 0.000 0.796 165 G HN 0.636 nan 8.290 nan 0.000 0.654 166 A N 0.869 123.682 122.820 -0.012 0.000 2.238 166 A HA 0.476 4.794 4.320 -0.004 0.000 0.210 166 A C 1.288 178.863 177.584 -0.017 0.000 1.179 166 A CA 1.229 53.255 52.037 -0.019 0.000 0.827 166 A CB -0.040 18.943 19.000 -0.028 0.000 0.856 166 A HN 0.848 nan 8.150 nan 0.000 0.488 167 Q N 0.005 119.798 119.800 -0.012 0.000 2.432 167 Q HA 0.422 4.759 4.340 -0.004 0.000 0.264 167 Q C 0.743 176.735 176.000 -0.013 0.000 1.035 167 Q CA 0.709 56.505 55.803 -0.012 0.000 0.908 167 Q CB 0.053 28.785 28.738 -0.009 0.000 1.280 167 Q HN 0.363 nan 8.270 nan 0.000 0.455 168 G N -0.138 108.653 108.800 -0.014 0.000 2.305 168 G HA2 0.345 4.302 3.960 -0.004 0.000 0.243 168 G HA3 0.345 4.302 3.960 -0.004 0.000 0.243 168 G C 0.840 175.732 174.900 -0.015 0.000 1.288 168 G CA 0.061 45.151 45.100 -0.016 0.000 0.901 168 G HN 0.944 nan 8.290 nan 0.000 0.516 169 G N 1.986 110.776 108.800 -0.017 0.000 2.217 169 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.246 169 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.246 169 G C 1.440 176.333 174.900 -0.012 0.000 0.990 169 G CA 0.778 45.869 45.100 -0.016 0.000 0.627 169 G HN 0.637 nan 8.290 nan 0.000 0.522 170 K N 0.693 121.088 120.400 -0.009 0.000 2.057 170 K HA 0.215 4.532 4.320 -0.004 0.000 0.206 170 K C 2.906 179.505 176.600 -0.001 0.000 1.050 170 K CA 1.658 57.942 56.287 -0.004 0.000 0.935 170 K CB -0.708 31.790 32.500 -0.002 0.000 0.715 170 K HN 0.709 nan 8.250 nan 0.000 0.439 171 A N 1.823 124.642 122.820 -0.002 0.000 1.858 171 A HA -0.210 4.108 4.320 -0.004 0.000 0.216 171 A C 2.216 179.798 177.584 -0.004 0.000 1.190 171 A CA 2.098 54.137 52.037 0.003 0.000 0.617 171 A CB -0.388 18.615 19.000 0.005 0.000 0.827 171 A HN 0.210 nan 8.150 nan 0.000 0.443 172 K N 0.235 120.627 120.400 -0.014 0.000 2.097 172 K HA -0.165 4.153 4.320 -0.004 0.000 0.206 172 K C 1.277 177.867 176.600 -0.016 0.000 1.049 172 K CA 2.021 58.296 56.287 -0.021 0.000 0.933 172 K CB -0.448 32.035 32.500 -0.028 0.000 0.717 172 K HN 0.393 nan 8.250 nan 0.000 0.442 173 D N -0.245 120.149 120.400 -0.011 0.000 2.144 173 D HA -0.050 4.588 4.640 -0.004 0.000 0.200 173 D C 1.657 177.956 176.300 -0.002 0.000 0.978 173 D CA 1.401 55.397 54.000 -0.007 0.000 0.833 173 D CB -0.229 40.569 40.800 -0.004 0.000 0.961 173 D HN 0.345 nan 8.370 nan 0.000 0.470 174 A N 0.254 123.075 122.820 0.002 0.000 1.929 174 A HA -0.088 4.229 4.320 -0.004 0.000 0.216 174 A C 2.439 180.024 177.584 0.002 0.000 1.176 174 A CA 0.922 52.964 52.037 0.008 0.000 0.628 174 A CB -0.593 18.417 19.000 0.016 0.000 0.816 174 A HN 0.131 nan 8.150 nan 0.000 0.444 175 V N 0.250 120.160 119.914 -0.007 0.000 2.307 175 V HA -0.222 3.895 4.120 -0.004 0.000 0.245 175 V C 2.555 178.635 176.094 -0.023 0.000 1.045 175 V CA 2.373 64.660 62.300 -0.022 0.000 1.024 175 V CB -0.589 31.216 31.823 -0.031 0.000 0.651 175 V HN 0.573 nan 8.190 nan 0.000 0.449 176 K N 1.144 121.532 120.400 -0.019 0.000 2.147 176 K HA -0.066 4.252 4.320 -0.004 0.000 0.205 176 K C 1.872 178.466 176.600 -0.010 0.000 1.049 176 K CA 1.559 57.835 56.287 -0.017 0.000 0.936 176 K CB -0.607 31.884 32.500 -0.015 0.000 0.722 176 K HN 0.434 nan 8.250 nan 0.000 0.446 177 A N -1.095 121.723 122.820 -0.003 0.000 2.206 177 A HA 0.245 4.563 4.320 -0.004 0.000 0.211 177 A C 1.395 178.983 177.584 0.006 0.000 1.158 177 A CA 1.033 53.073 52.037 0.006 0.000 0.761 177 A CB -0.308 18.700 19.000 0.014 0.000 0.801 177 A HN 0.495 nan 8.150 nan 0.000 0.473 178 G N -2.851 105.947 108.800 -0.004 0.000 2.273 178 G HA2 0.240 4.198 3.960 -0.004 0.000 0.162 178 G HA3 0.240 4.198 3.960 -0.004 0.000 0.162 178 G C 0.244 175.137 174.900 -0.011 0.000 1.006 178 G CA -0.045 45.050 45.100 -0.008 0.000 0.704 178 G HN 1.346 nan 8.290 nan 0.000 0.487 179 A N 0.598 123.413 122.820 -0.007 0.000 2.362 179 A HA 0.596 4.914 4.320 -0.004 0.000 0.276 179 A C 0.988 178.541 177.584 -0.051 0.000 1.153 179 A CA 0.487 52.523 52.037 -0.002 0.000 0.813 179 A CB 0.349 19.361 19.000 0.020 0.000 1.081 179 A HN 0.173 nan 8.150 nan 0.000 0.507 180 D N 0.476 120.830 120.400 -0.076 0.000 2.249 180 D HA 0.035 4.673 4.640 -0.004 0.000 0.205 180 D C -0.682 175.308 176.300 -0.517 0.000 0.962 180 D CA 1.719 55.559 54.000 -0.267 0.000 0.860 180 D CB 0.175 40.822 40.800 -0.254 0.000 0.955 180 D HN 0.659 nan 8.370 nan 0.000 0.505 181 Y N -0.080 120.228 120.300 0.013 0.000 2.470 181 Y HA 0.351 4.898 4.550 -0.004 0.000 0.341 181 Y C -0.060 175.854 175.900 0.024 0.000 1.021 181 Y CA -1.199 56.917 58.100 0.027 0.000 1.025 181 Y CB 1.774 40.250 38.460 0.026 0.000 1.266 181 Y HN -0.227 nan 8.280 nan 0.000 0.448 182 I N 1.287 121.958 120.570 0.168 0.000 2.441 182 I HA 0.695 4.862 4.170 -0.004 0.000 0.295 182 I C -1.104 175.081 176.117 0.114 0.000 0.994 182 I CA -0.839 60.528 61.300 0.111 0.000 1.144 182 I CB 1.808 39.850 38.000 0.070 0.000 1.314 182 I HN 0.486 nan 8.210 nan 0.000 0.445 183 I N 6.421 127.042 120.570 0.085 0.000 2.312 183 I HA 0.438 4.606 4.170 -0.004 0.000 0.290 183 I C -0.572 175.577 176.117 0.053 0.000 1.008 183 I CA -0.756 60.586 61.300 0.068 0.000 1.226 183 I CB 1.693 39.726 38.000 0.054 0.000 1.371 183 I HN 0.378 nan 8.210 nan 0.000 0.468 184 V N 5.536 125.479 119.914 0.049 0.000 2.656 184 V HA 0.630 4.748 4.120 -0.004 0.000 0.307 184 V C 0.523 176.625 176.094 0.015 0.000 1.051 184 V CA -0.256 62.056 62.300 0.020 0.000 0.893 184 V CB 1.557 33.388 31.823 0.013 0.000 0.999 184 V HN 0.940 nan 8.190 nan 0.000 0.426 185 G N 3.684 112.460 108.800 -0.039 0.000 2.478 185 G HA2 0.078 4.036 3.960 -0.004 0.000 0.211 185 G HA3 0.078 4.036 3.960 -0.004 0.000 0.211 185 G C 1.205 175.686 174.900 -0.699 0.000 1.726 185 G CA 0.384 45.439 45.100 -0.075 0.000 0.725 185 G HN 0.661 nan 8.290 nan 0.000 0.654 186 R N 0.744 120.758 120.500 -0.810 0.000 2.127 186 R HA 0.113 4.450 4.340 -0.004 0.000 0.238 186 R C 2.437 178.404 176.300 -0.555 0.000 1.134 186 R CA 1.657 57.155 56.100 -1.004 0.000 0.975 186 R CB -0.632 29.424 30.300 -0.407 0.000 0.865 186 R HN 0.259 nan 8.270 nan 0.000 0.447 187 A N 1.138 123.768 122.820 -0.316 0.000 2.070 187 A HA -0.014 4.303 4.320 -0.004 0.000 0.220 187 A C 2.036 179.523 177.584 -0.162 0.000 1.159 187 A CA 1.078 53.007 52.037 -0.179 0.000 0.656 187 A CB -0.264 18.672 19.000 -0.107 0.000 0.800 187 A HN 0.366 nan 8.150 nan 0.000 0.453 188 I N -1.944 118.501 120.570 -0.209 0.000 2.726 188 I HA -0.049 4.119 4.170 -0.004 0.000 0.243 188 I C 2.357 178.430 176.117 -0.073 0.000 1.082 188 I CA 0.804 62.043 61.300 -0.101 0.000 1.447 188 I CB -0.577 37.407 38.000 -0.026 0.000 1.250 188 I HN 0.541 nan 8.210 nan 0.000 0.453 189 Y N 0.461 120.753 120.300 -0.014 0.000 2.483 189 Y HA 0.017 4.564 4.550 -0.004 0.000 0.291 189 Y C 1.506 177.391 175.900 -0.025 0.000 1.143 189 Y CA 0.652 58.736 58.100 -0.026 0.000 1.289 189 Y CB -1.210 37.220 38.460 -0.050 0.000 0.983 189 Y HN 0.130 nan 8.280 nan 0.000 0.556 190 N N 0.751 119.414 118.700 -0.061 0.000 2.230 190 N HA 0.307 5.044 4.740 -0.004 0.000 0.202 190 N C 0.096 175.597 175.510 -0.015 0.000 1.119 190 N CA 0.489 53.549 53.050 0.016 0.000 0.851 190 N CB 0.316 38.787 38.487 -0.027 0.000 0.990 190 N HN 0.443 nan 8.380 nan 0.000 0.497 191 A N 1.000 123.804 122.820 -0.027 0.000 2.332 191 A HA 0.394 4.711 4.320 -0.004 0.000 0.258 191 A C -1.110 176.476 177.584 0.003 0.000 1.087 191 A CA -0.854 51.172 52.037 -0.019 0.000 0.802 191 A CB 0.330 19.315 19.000 -0.025 0.000 1.042 191 A HN -0.033 nan 8.150 nan 0.000 0.489 192 P HA -0.058 nan 4.420 nan 0.000 0.218 192 P C 0.126 177.434 177.300 0.012 0.000 1.149 192 P CA 1.175 64.280 63.100 0.008 0.000 0.817 192 P CB 0.232 31.935 31.700 0.004 0.000 0.785 193 N N -1.546 117.160 118.700 0.010 0.000 2.664 193 N HA 0.164 4.902 4.740 -0.004 0.000 0.257 193 N C -2.264 173.257 175.510 0.017 0.000 1.108 193 N CA -2.124 50.935 53.050 0.015 0.000 0.822 193 N CB 1.009 39.503 38.487 0.012 0.000 1.199 193 N HN -0.205 nan 8.380 nan 0.000 0.529 194 P HA -0.145 nan 4.420 nan 0.000 0.216 194 P C 1.375 178.701 177.300 0.043 0.000 1.153 194 P CA 1.142 64.264 63.100 0.035 0.000 0.858 194 P CB 0.420 32.153 31.700 0.055 0.000 0.789 195 R N 0.224 120.759 120.500 0.057 0.000 2.073 195 R HA -0.180 4.158 4.340 -0.004 0.000 0.234 195 R C 2.169 178.493 176.300 0.039 0.000 1.134 195 R CA 1.715 57.870 56.100 0.092 0.000 0.952 195 R CB -0.517 29.851 30.300 0.113 0.000 0.850 195 R HN 0.134 nan 8.270 nan 0.000 0.433 196 E N -0.366 119.841 120.200 0.011 0.000 2.085 196 E HA -0.203 4.144 4.350 -0.004 0.000 0.194 196 E C 1.857 178.425 176.600 -0.053 0.000 0.994 196 E CA 1.365 57.746 56.400 -0.031 0.000 0.801 196 E CB -0.082 29.608 29.700 -0.015 0.000 0.743 196 E HN 0.510 nan 8.360 nan 0.000 0.453 197 A N 0.994 123.797 122.820 -0.028 0.000 1.877 197 A HA -0.123 4.195 4.320 -0.004 0.000 0.216 197 A C 2.355 179.920 177.584 -0.033 0.000 1.186 197 A CA 1.742 53.760 52.037 -0.032 0.000 0.620 197 A CB -0.739 18.246 19.000 -0.026 0.000 0.822 197 A HN 0.342 nan 8.150 nan 0.000 0.443 198 A N -0.339 122.474 122.820 -0.011 0.000 1.933 198 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 198 A C 2.138 179.681 177.584 -0.069 0.000 1.175 198 A CA 2.006 54.053 52.037 0.017 0.000 0.628 198 A CB -0.457 18.601 19.000 0.095 0.000 0.814 198 A HN 0.552 nan 8.150 nan 0.000 0.444 199 K N -0.355 119.885 120.400 -0.266 0.000 2.097 199 K HA -0.073 4.244 4.320 -0.004 0.000 0.206 199 K C 2.072 178.530 176.600 -0.236 0.000 1.049 199 K CA 1.145 57.059 56.287 -0.621 0.000 0.933 199 K CB -0.283 31.776 32.500 -0.736 0.000 0.717 199 K HN 0.385 nan 8.250 nan 0.000 0.442 200 A N 0.920 123.660 122.820 -0.132 0.000 1.968 200 A HA -0.066 4.251 4.320 -0.004 0.000 0.217 200 A C 1.981 179.541 177.584 -0.039 0.000 1.169 200 A CA 1.054 53.046 52.037 -0.076 0.000 0.638 200 A CB -0.375 18.590 19.000 -0.058 0.000 0.812 200 A HN 0.305 nan 8.150 nan 0.000 0.446 201 I N -2.033 118.531 120.570 -0.010 0.000 2.286 201 I HA -0.211 3.956 4.170 -0.004 0.000 0.245 201 I C 2.419 178.573 176.117 0.061 0.000 1.104 201 I CA 1.356 62.669 61.300 0.021 0.000 1.397 201 I CB -0.390 37.633 38.000 0.039 0.000 1.072 201 I HN 0.492 nan 8.210 nan 0.000 0.417 202 Y N 2.230 122.497 120.300 -0.056 0.000 2.128 202 Y HA -0.328 4.219 4.550 -0.004 0.000 0.284 202 Y C 2.162 178.041 175.900 -0.035 0.000 1.154 202 Y CA 1.791 59.878 58.100 -0.022 0.000 1.149 202 Y CB -0.512 37.939 38.460 -0.014 0.000 0.976 202 Y HN 0.204 nan 8.280 nan 0.000 0.505 203 D N 0.025 120.344 120.400 -0.135 0.000 2.144 203 D HA -0.192 4.446 4.640 -0.004 0.000 0.199 203 D C 2.121 178.323 176.300 -0.162 0.000 0.984 203 D CA 1.586 55.463 54.000 -0.206 0.000 0.834 203 D CB -0.342 40.390 40.800 -0.113 0.000 0.955 203 D HN 0.631 nan 8.370 nan 0.000 0.465 204 E N 0.217 120.357 120.200 -0.100 0.000 2.072 204 E HA -0.121 4.227 4.350 -0.004 0.000 0.191 204 E C 2.260 178.808 176.600 -0.086 0.000 0.985 204 E CA 0.533 56.888 56.400 -0.076 0.000 0.801 204 E CB -0.024 29.649 29.700 -0.044 0.000 0.750 204 E HN 0.229 nan 8.360 nan 0.000 0.452 205 I N 1.384 121.901 120.570 -0.089 0.000 2.252 205 I HA -0.256 3.911 4.170 -0.004 0.000 0.245 205 I C 2.633 178.674 176.117 -0.126 0.000 1.102 205 I CA 1.331 62.583 61.300 -0.081 0.000 1.385 205 I CB -0.307 37.672 38.000 -0.034 0.000 1.064 205 I HN 0.156 nan 8.210 nan 0.000 0.414 206 R N 1.215 121.576 120.500 -0.231 0.000 2.299 206 R HA 0.125 4.463 4.340 -0.004 0.000 0.197 206 R C 1.159 177.358 176.300 -0.168 0.000 0.971 206 R CA 0.555 56.512 56.100 -0.238 0.000 1.030 206 R CB -0.380 29.657 30.300 -0.438 0.000 0.932 206 R HN 0.244 nan 8.270 nan 0.000 0.477 207 G N 1.244 109.957 108.800 -0.145 0.000 2.531 207 G HA2 0.398 4.355 3.960 -0.004 0.000 0.253 207 G HA3 0.398 4.355 3.960 -0.004 0.000 0.253 207 G C 0.042 174.900 174.900 -0.071 0.000 1.439 207 G CA -0.051 44.989 45.100 -0.100 0.000 1.056 207 G HN 0.101 nan 8.290 nan 0.000 0.555 208 V N 0.000 119.881 119.914 -0.054 0.000 2.409 208 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 208 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 208 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556