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 2fex_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRIAIALAQD FADWEPALLA AAARSYLGVE IVHATPDGXP VTSXGGLKVT DATA SEQUENCE PDTSYDALDP VDIDALVIPG GLSWEKGTAA DLGGLVKRFR DRDRLVAGIC DATA SEQUENCE AAASALGGTG VLNDVAHTGN ALASHKAYPA YRGEAHYRDQ PRAVSDGGVV DATA SEQUENCE TAAGSAPVSF AVEILKSLGL FGPEAEAELQ IFAAEHR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.100 62.100 0.000 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 R N 2.460 122.957 120.500 -0.004 0.000 2.575 3 R HA 0.810 5.150 4.340 -0.000 0.000 0.293 3 R C -1.472 174.819 176.300 -0.015 0.000 0.983 3 R CA -0.739 55.355 56.100 -0.010 0.000 0.887 3 R CB 1.017 31.318 30.300 0.002 0.000 1.184 3 R HN 0.626 nan 8.270 nan 0.000 0.445 4 I N 3.152 123.691 120.570 -0.051 0.000 2.465 4 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 4 I C -0.289 175.750 176.117 -0.129 0.000 1.014 4 I CA -0.978 60.272 61.300 -0.083 0.000 1.093 4 I CB 2.134 40.069 38.000 -0.107 0.000 1.267 4 I HN 0.697 nan 8.210 nan 0.000 0.431 5 A N 7.662 130.394 122.820 -0.147 0.000 2.301 5 A HA 0.761 5.081 4.320 -0.000 0.000 0.298 5 A C -0.517 176.910 177.584 -0.262 0.000 1.185 5 A CA -0.353 51.564 52.037 -0.200 0.000 0.830 5 A CB 0.408 19.286 19.000 -0.203 0.000 1.112 5 A HN 0.675 nan 8.150 nan 0.000 0.508 6 I N 2.393 122.792 120.570 -0.285 0.000 2.382 6 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 6 I C 0.509 176.527 176.117 -0.165 0.000 1.002 6 I CA -0.340 60.816 61.300 -0.239 0.000 1.135 6 I CB 1.830 39.660 38.000 -0.284 0.000 1.288 6 I HN 0.698 nan 8.210 nan 0.000 0.448 7 A N 8.408 131.120 122.820 -0.181 0.000 2.650 7 A HA 0.569 4.889 4.320 -0.000 0.000 0.320 7 A C 0.010 177.609 177.584 0.025 0.000 1.466 7 A CA -0.349 51.594 52.037 -0.156 0.000 1.099 7 A CB -0.116 18.576 19.000 -0.513 0.000 1.136 7 A HN 0.690 nan 8.150 nan 0.000 0.532 8 L N 1.269 122.512 121.223 0.033 0.000 2.479 8 L HA 0.673 5.013 4.340 -0.000 0.000 0.248 8 L C 0.739 177.661 176.870 0.087 0.000 1.205 8 L CA -0.126 54.644 54.840 -0.117 0.000 0.817 8 L CB 0.912 42.757 42.059 -0.357 0.000 1.162 8 L HN 0.724 nan 8.230 nan 0.000 0.486 9 A N 0.427 123.300 122.820 0.089 0.000 2.586 9 A HA 0.467 4.787 4.320 -0.000 0.000 0.290 9 A C -1.278 176.393 177.584 0.146 0.000 1.086 9 A CA -0.593 51.479 52.037 0.059 0.000 0.665 9 A CB 1.227 20.210 19.000 -0.028 0.000 1.279 9 A HN 0.512 nan 8.150 nan 0.000 0.423 10 Q N 1.000 120.818 119.800 0.030 0.000 2.315 10 Q HA 0.307 4.647 4.340 -0.000 0.000 0.289 10 Q C -0.389 175.632 176.000 0.035 0.000 1.044 10 Q CA 1.844 57.668 55.803 0.034 0.000 0.920 10 Q CB -0.045 28.672 28.738 -0.035 0.000 1.214 10 Q HN 0.598 nan 8.270 nan 0.000 0.392 11 D N 2.332 122.743 120.400 0.019 0.000 2.870 11 D HA -0.237 4.403 4.640 -0.000 0.000 0.228 11 D C -0.638 175.668 176.300 0.010 0.000 1.147 11 D CA 1.021 55.003 54.000 -0.031 0.000 0.757 11 D CB -2.025 38.767 40.800 -0.014 0.000 1.091 11 D HN 0.514 nan 8.370 nan 0.000 0.429 12 F N -0.585 119.357 119.950 -0.013 0.000 2.496 12 F HA 0.473 5.000 4.527 -0.000 0.000 0.344 12 F C 0.744 176.490 175.800 -0.089 0.000 1.155 12 F CA -0.950 57.039 58.000 -0.018 0.000 1.302 12 F CB 0.684 39.683 39.000 -0.002 0.000 1.159 12 F HN 0.026 nan 8.300 nan 0.000 0.595 13 A N 3.097 125.872 122.820 -0.074 0.000 2.410 13 A HA 0.196 4.516 4.320 -0.000 0.000 0.292 13 A C 0.707 178.043 177.584 -0.412 0.000 1.232 13 A CA -0.466 51.248 52.037 -0.539 0.000 0.893 13 A CB -0.632 17.710 19.000 -1.097 0.000 1.131 13 A HN 0.888 nan 8.150 nan 0.000 0.530 14 D N 1.852 122.088 120.400 -0.273 0.000 2.158 14 D HA -0.226 4.413 4.640 -0.000 0.000 0.197 14 D C 1.403 177.777 176.300 0.122 0.000 0.995 14 D CA 2.352 56.337 54.000 -0.025 0.000 0.846 14 D CB -0.210 40.603 40.800 0.022 0.000 0.941 14 D HN 0.973 nan 8.370 nan 0.000 0.456 15 W N 0.982 122.322 121.300 0.067 0.000 3.047 15 W HA 0.242 4.901 4.660 -0.000 0.000 0.250 15 W C 1.332 177.890 176.519 0.065 0.000 1.314 15 W CA -0.116 57.261 57.345 0.053 0.000 1.540 15 W CB -0.250 29.221 29.460 0.018 0.000 1.127 15 W HN -0.099 nan 8.180 nan 0.000 0.679 16 E N 1.370 121.329 120.200 -0.401 0.000 2.102 16 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 16 E C -0.642 175.964 176.600 0.009 0.000 0.971 16 E CA 0.696 56.907 56.400 -0.314 0.000 0.821 16 E CB -0.740 28.634 29.700 -0.543 0.000 0.777 16 E HN 0.190 nan 8.360 nan 0.000 0.460 17 P HA 0.245 nan 4.420 nan 0.000 0.275 17 P C 0.537 177.913 177.300 0.128 0.000 1.310 17 P CA 0.375 63.553 63.100 0.131 0.000 0.904 17 P CB 0.834 32.590 31.700 0.093 0.000 1.381 18 A N 0.908 123.807 122.820 0.132 0.000 1.855 18 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 18 A C 2.055 179.703 177.584 0.107 0.000 1.191 18 A CA 1.323 53.441 52.037 0.134 0.000 0.613 18 A CB -1.491 17.599 19.000 0.150 0.000 0.829 18 A HN 0.198 nan 8.150 nan 0.000 0.442 19 L N -0.195 121.073 121.223 0.075 0.000 2.046 19 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 19 L C 2.306 179.227 176.870 0.084 0.000 1.077 19 L CA 1.940 56.810 54.840 0.050 0.000 0.747 19 L CB -0.506 41.508 42.059 -0.076 0.000 0.896 19 L HN 0.496 nan 8.230 nan 0.000 0.432 20 L N -0.837 120.429 121.223 0.070 0.000 1.989 20 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 20 L C 2.467 179.365 176.870 0.047 0.000 1.071 20 L CA 1.846 56.711 54.840 0.042 0.000 0.749 20 L CB -0.545 41.509 42.059 -0.008 0.000 0.890 20 L HN 0.364 nan 8.230 nan 0.000 0.431 21 A N -0.219 122.635 122.820 0.058 0.000 1.877 21 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 21 A C 2.423 180.046 177.584 0.065 0.000 1.186 21 A CA 1.773 53.843 52.037 0.055 0.000 0.620 21 A CB -0.968 18.100 19.000 0.114 0.000 0.822 21 A HN 0.630 nan 8.150 nan 0.000 0.443 22 A N -0.238 122.633 122.820 0.086 0.000 1.902 22 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 22 A C 2.508 180.133 177.584 0.068 0.000 1.181 22 A CA 2.141 54.220 52.037 0.071 0.000 0.623 22 A CB -0.995 18.068 19.000 0.104 0.000 0.818 22 A HN 1.016 nan 8.150 nan 0.000 0.443 23 A N -0.221 122.688 122.820 0.149 0.000 1.873 23 A HA 0.235 4.555 4.320 -0.000 0.000 0.215 23 A C 2.525 180.208 177.584 0.165 0.000 1.186 23 A CA 1.944 54.129 52.037 0.247 0.000 0.616 23 A CB -1.078 18.081 19.000 0.265 0.000 0.823 23 A HN 1.033 nan 8.150 nan 0.000 0.442 24 A N -0.207 122.674 122.820 0.100 0.000 1.883 24 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 24 A C 2.289 179.893 177.584 0.033 0.000 1.186 24 A CA 1.974 54.049 52.037 0.063 0.000 0.624 24 A CB -0.463 18.552 19.000 0.026 0.000 0.822 24 A HN 0.566 nan 8.150 nan 0.000 0.444 25 R N -0.986 119.518 120.500 0.007 0.000 2.080 25 R HA 0.000 4.340 4.340 -0.000 0.000 0.222 25 R C 2.104 178.366 176.300 -0.063 0.000 1.107 25 R CA 1.555 57.644 56.100 -0.018 0.000 0.980 25 R CB -0.166 30.128 30.300 -0.010 0.000 0.879 25 R HN 0.446 nan 8.270 nan 0.000 0.439 26 S N -0.707 114.907 115.700 -0.144 0.000 2.458 26 S HA 0.025 4.495 4.470 -0.000 0.000 0.223 26 S C 0.754 175.083 174.600 -0.452 0.000 1.019 26 S CA 0.506 58.498 58.200 -0.347 0.000 0.937 26 S CB 0.090 62.987 63.200 -0.505 0.000 0.788 26 S HN 0.363 nan 8.310 nan 0.000 0.511 27 Y N 0.015 120.339 120.300 0.039 0.000 2.535 27 Y HA 0.449 4.999 4.550 -0.000 0.000 0.264 27 Y C 1.331 177.245 175.900 0.024 0.000 1.087 27 Y CA -0.142 57.977 58.100 0.032 0.000 1.285 27 Y CB 0.175 38.659 38.460 0.040 0.000 1.200 27 Y HN 0.078 nan 8.280 nan 0.000 0.514 28 L N -1.432 119.879 121.223 0.147 0.000 2.858 28 L HA 0.404 4.744 4.340 -0.000 0.000 0.251 28 L C 1.274 178.178 176.870 0.055 0.000 1.149 28 L CA 0.482 55.381 54.840 0.099 0.000 0.955 28 L CB 0.332 42.450 42.059 0.099 0.000 1.289 28 L HN 0.297 nan 8.230 nan 0.000 0.542 29 G N 1.191 110.014 108.800 0.039 0.000 2.160 29 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.251 29 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.251 29 G C 0.176 175.083 174.900 0.012 0.000 1.008 29 G CA 0.221 45.333 45.100 0.020 0.000 0.724 29 G HN 0.139 nan 8.290 nan 0.000 0.514 30 V N 0.418 120.338 119.914 0.011 0.000 2.607 30 V HA 0.348 4.468 4.120 -0.000 0.000 0.289 30 V C 0.745 176.833 176.094 -0.010 0.000 1.053 30 V CA -0.476 61.825 62.300 0.001 0.000 0.996 30 V CB 1.631 33.454 31.823 0.001 0.000 0.995 30 V HN 0.395 nan 8.190 nan 0.000 0.476 31 E N 4.114 124.305 120.200 -0.014 0.000 2.259 31 E HA 0.375 4.724 4.350 -0.000 0.000 0.281 31 E C -0.963 175.611 176.600 -0.044 0.000 1.027 31 E CA -0.490 55.898 56.400 -0.020 0.000 0.838 31 E CB 1.342 31.034 29.700 -0.012 0.000 1.066 31 E HN 0.366 nan 8.360 nan 0.000 0.401 32 I N 3.439 123.975 120.570 -0.057 0.000 2.378 32 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 32 I C -0.175 175.856 176.117 -0.144 0.000 0.992 32 I CA -0.763 60.456 61.300 -0.136 0.000 1.154 32 I CB 1.452 39.356 38.000 -0.160 0.000 1.315 32 I HN 0.218 nan 8.210 nan 0.000 0.448 33 V N 6.650 126.452 119.914 -0.187 0.000 2.357 33 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 33 V C -0.327 175.629 176.094 -0.230 0.000 1.018 33 V CA -0.646 61.578 62.300 -0.126 0.000 0.841 33 V CB 1.129 32.918 31.823 -0.057 0.000 0.991 33 V HN 0.619 nan 8.190 nan 0.000 0.437 34 H N 2.603 121.654 119.070 -0.033 0.000 2.473 34 H HA 0.777 5.332 4.556 -0.000 0.000 0.327 34 H C 0.196 175.515 175.328 -0.016 0.000 1.105 34 H CA 0.295 56.312 56.048 -0.053 0.000 1.280 34 H CB 1.604 31.324 29.762 -0.071 0.000 1.450 34 H HN 0.880 nan 8.280 nan 0.000 0.492 35 A N 2.183 125.072 122.820 0.115 0.000 2.454 35 A HA 0.678 4.998 4.320 -0.000 0.000 0.302 35 A C -0.348 177.383 177.584 0.245 0.000 1.079 35 A CA -0.602 51.536 52.037 0.169 0.000 0.731 35 A CB 1.191 20.304 19.000 0.189 0.000 1.299 35 A HN 0.731 nan 8.150 nan 0.000 0.413 36 T N -1.295 113.349 114.554 0.151 0.000 2.916 36 T HA 0.660 5.010 4.350 -0.000 0.000 0.292 36 T C -2.469 171.953 174.700 -0.464 0.000 1.064 36 T CA -1.838 60.233 62.100 -0.049 0.000 1.011 36 T CB 1.620 70.447 68.868 -0.069 0.000 1.152 36 T HN 0.161 nan 8.240 nan 0.000 0.510 37 P HA -0.088 nan 4.420 nan 0.000 0.216 37 P C 0.838 177.887 177.300 -0.419 0.000 1.153 37 P CA 1.404 63.873 63.100 -1.053 0.000 0.858 37 P CB 0.000 31.267 31.700 -0.722 0.000 0.789 38 D N -2.580 117.667 120.400 -0.256 0.000 2.398 38 D HA 0.236 4.876 4.640 -0.000 0.000 0.210 38 D C 0.943 177.199 176.300 -0.074 0.000 1.094 38 D CA 0.155 54.077 54.000 -0.129 0.000 0.839 38 D CB -0.339 40.400 40.800 -0.103 0.000 0.963 38 D HN 0.157 nan 8.370 nan 0.000 0.506 42 V N -2.859 117.084 119.914 0.049 0.000 3.130 42 V HA 0.935 5.055 4.120 -0.000 0.000 0.310 42 V C -0.784 175.374 176.094 0.108 0.000 1.158 42 V CA -0.591 61.754 62.300 0.073 0.000 1.029 42 V CB 2.130 34.020 31.823 0.112 0.000 1.057 42 V HN 0.568 nan 8.190 nan 0.000 0.436 43 T N 2.420 117.016 114.554 0.070 0.000 2.779 43 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 43 T C 0.303 174.956 174.700 -0.079 0.000 0.987 43 T CA 0.095 62.202 62.100 0.012 0.000 0.966 43 T CB 1.194 70.052 68.868 -0.017 0.000 0.933 43 T HN 1.315 nan 8.240 nan 0.000 0.442 47 G N 0.160 108.902 108.800 -0.097 0.000 2.175 47 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 47 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 47 G C 0.508 175.376 174.900 -0.053 0.000 0.982 47 G CA 0.176 45.239 45.100 -0.062 0.000 0.641 47 G HN 0.814 nan 8.290 nan 0.000 0.527 48 L N 1.051 122.230 121.223 -0.073 0.000 2.513 48 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 48 L C 0.337 177.211 176.870 0.006 0.000 1.187 48 L CA -0.018 54.809 54.840 -0.021 0.000 0.895 48 L CB 0.438 42.500 42.059 0.005 0.000 1.147 48 L HN -0.075 nan 8.230 nan 0.000 0.483 49 K N 4.228 124.640 120.400 0.019 0.000 2.250 49 K HA 0.335 4.655 4.320 -0.000 0.000 0.280 49 K C -0.657 175.970 176.600 0.044 0.000 1.098 49 K CA -0.329 55.976 56.287 0.030 0.000 0.916 49 K CB 0.993 33.502 32.500 0.015 0.000 1.209 49 K HN 0.228 nan 8.250 nan 0.000 0.461 50 V N 2.758 122.718 119.914 0.077 0.000 2.394 50 V HA 0.231 4.351 4.120 -0.000 0.000 0.282 50 V C 0.315 176.425 176.094 0.027 0.000 1.031 50 V CA -0.646 61.688 62.300 0.056 0.000 0.881 50 V CB 1.611 33.496 31.823 0.103 0.000 0.982 50 V HN 0.573 nan 8.190 nan 0.000 0.451 51 T N 7.929 122.487 114.554 0.006 0.000 2.733 51 T HA 0.387 4.737 4.350 -0.000 0.000 0.294 51 T C -1.924 172.778 174.700 0.003 0.000 0.956 51 T CA -0.626 61.478 62.100 0.007 0.000 0.987 51 T CB 1.242 70.115 68.868 0.008 0.000 0.920 51 T HN 0.604 nan 8.240 nan 0.000 0.470 52 P HA 0.341 nan 4.420 nan 0.000 0.277 52 P C 0.167 177.499 177.300 0.053 0.000 1.271 52 P CA -0.459 62.666 63.100 0.042 0.000 0.795 52 P CB 1.202 32.933 31.700 0.052 0.000 1.101 53 D N -1.348 119.099 120.400 0.078 0.000 2.162 53 D HA -0.008 4.632 4.640 -0.000 0.000 0.203 53 D C 0.930 177.260 176.300 0.050 0.000 0.967 53 D CA 1.480 55.516 54.000 0.060 0.000 0.840 53 D CB 0.378 41.215 40.800 0.062 0.000 0.972 53 D HN 0.376 nan 8.370 nan 0.000 0.482 54 T N -1.361 113.230 114.554 0.061 0.000 2.665 54 T HA 0.315 4.665 4.350 -0.000 0.000 0.303 54 T C -1.342 173.406 174.700 0.080 0.000 1.334 54 T CA -0.604 61.533 62.100 0.061 0.000 1.011 54 T CB 1.408 70.313 68.868 0.061 0.000 1.573 54 T HN 0.035 nan 8.240 nan 0.000 0.492 55 S N 0.221 115.972 115.700 0.085 0.000 2.681 55 S HA 0.541 5.011 4.470 -0.000 0.000 0.299 55 S C 0.525 175.259 174.600 0.223 0.000 1.113 55 S CA -0.583 57.679 58.200 0.103 0.000 1.013 55 S CB 0.614 63.842 63.200 0.047 0.000 1.076 55 S HN 0.624 nan 8.310 nan 0.000 0.534 56 Y N 0.997 121.303 120.300 0.010 0.000 2.207 56 Y HA -0.092 4.458 4.550 -0.000 0.000 0.287 56 Y C 2.054 177.981 175.900 0.045 0.000 1.156 56 Y CA 1.129 59.240 58.100 0.019 0.000 1.182 56 Y CB -0.952 37.514 38.460 0.010 0.000 0.979 56 Y HN 0.650 nan 8.280 nan 0.000 0.521 57 D N -0.666 119.857 120.400 0.206 0.000 2.218 57 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 57 D C 1.962 178.326 176.300 0.106 0.000 0.976 57 D CA 1.233 55.312 54.000 0.130 0.000 0.853 57 D CB -0.177 40.672 40.800 0.081 0.000 0.939 57 D HN 0.321 nan 8.370 nan 0.000 0.481 58 A N -0.073 122.811 122.820 0.108 0.000 2.275 58 A HA 0.157 4.477 4.320 -0.000 0.000 0.212 58 A C 0.968 178.609 177.584 0.095 0.000 1.201 58 A CA -0.215 51.871 52.037 0.082 0.000 0.843 58 A CB -0.060 18.979 19.000 0.066 0.000 0.873 58 A HN 0.116 nan 8.150 nan 0.000 0.492 59 L N 1.394 122.701 121.223 0.140 0.000 2.418 59 L HA 0.204 4.544 4.340 -0.000 0.000 0.274 59 L C -0.515 176.463 176.870 0.180 0.000 1.135 59 L CA -0.265 54.692 54.840 0.195 0.000 0.870 59 L CB 0.525 42.732 42.059 0.246 0.000 1.154 59 L HN 0.149 nan 8.230 nan 0.000 0.462 60 D N 6.126 126.572 120.400 0.077 0.000 2.425 60 D HA 0.242 4.882 4.640 -0.000 0.000 0.240 60 D C -1.762 174.384 176.300 -0.255 0.000 1.080 60 D CA -2.035 51.912 54.000 -0.087 0.000 0.836 60 D CB 2.363 43.133 40.800 -0.050 0.000 1.125 60 D HN 0.183 nan 8.370 nan 0.000 0.525 61 P HA -0.110 nan 4.420 nan 0.000 0.230 61 P C 1.546 178.640 177.300 -0.344 0.000 1.158 61 P CA 0.139 62.736 63.100 -0.838 0.000 0.769 61 P CB 0.623 31.556 31.700 -1.278 0.000 0.807 62 V N 2.299 122.076 119.914 -0.229 0.000 2.380 62 V HA -0.170 3.950 4.120 -0.000 0.000 0.251 62 V C 1.719 177.759 176.094 -0.088 0.000 1.063 62 V CA 2.696 64.918 62.300 -0.130 0.000 1.055 62 V CB -0.785 30.982 31.823 -0.093 0.000 0.657 62 V HN 0.267 nan 8.190 nan 0.000 0.455 63 D N -2.126 118.230 120.400 -0.075 0.000 2.513 63 D HA 0.139 4.779 4.640 -0.000 0.000 0.222 63 D C 0.210 176.509 176.300 -0.002 0.000 1.210 63 D CA -0.147 53.834 54.000 -0.032 0.000 0.825 63 D CB 0.108 40.897 40.800 -0.019 0.000 1.037 63 D HN 0.482 nan 8.370 nan 0.000 0.506 64 I N 1.304 121.880 120.570 0.009 0.000 2.466 64 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 64 I C 0.513 176.707 176.117 0.128 0.000 1.026 64 I CA -0.709 60.654 61.300 0.104 0.000 1.078 64 I CB 2.265 40.417 38.000 0.253 0.000 1.249 64 I HN -0.282 nan 8.210 nan 0.000 0.429 65 D N 4.888 125.340 120.400 0.086 0.000 2.277 65 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 65 D C 0.520 176.876 176.300 0.094 0.000 0.962 65 D CA 0.758 54.796 54.000 0.064 0.000 0.865 65 D CB 0.721 41.534 40.800 0.022 0.000 0.939 65 D HN 0.574 nan 8.370 nan 0.000 0.510 66 A N 0.447 123.327 122.820 0.100 0.000 2.589 66 A HA 0.507 4.827 4.320 -0.000 0.000 0.296 66 A C -1.870 175.643 177.584 -0.117 0.000 1.062 66 A CA -0.655 51.390 52.037 0.013 0.000 0.686 66 A CB 1.680 20.644 19.000 -0.060 0.000 1.282 66 A HN 0.059 nan 8.150 nan 0.000 0.404 67 L N 2.307 123.363 121.223 -0.280 0.000 2.319 67 L HA 0.768 5.108 4.340 -0.000 0.000 0.281 67 L C -1.356 175.326 176.870 -0.312 0.000 1.005 67 L CA -0.346 54.178 54.840 -0.527 0.000 0.828 67 L CB 1.632 43.104 42.059 -0.978 0.000 1.227 67 L HN 0.461 nan 8.230 nan 0.000 0.415 68 V N 6.884 126.645 119.914 -0.256 0.000 2.409 68 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 68 V C -0.106 175.938 176.094 -0.083 0.000 1.020 68 V CA -0.357 61.867 62.300 -0.128 0.000 0.848 68 V CB 1.663 33.410 31.823 -0.127 0.000 0.990 68 V HN 0.607 nan 8.190 nan 0.000 0.430 69 I N 7.736 128.308 120.570 0.003 0.000 2.405 69 I HA 0.374 4.544 4.170 -0.000 0.000 0.280 69 I C -2.302 173.830 176.117 0.025 0.000 1.027 69 I CA -1.877 59.417 61.300 -0.010 0.000 1.161 69 I CB 2.049 40.023 38.000 -0.042 0.000 1.300 69 I HN 0.405 nan 8.210 nan 0.000 0.463 70 P HA 0.156 nan 4.420 nan 0.000 0.274 70 P C 0.285 177.596 177.300 0.018 0.000 1.237 70 P CA 0.023 63.111 63.100 -0.019 0.000 0.793 70 P CB 1.126 32.841 31.700 0.025 0.000 0.977 71 G N -0.314 108.417 108.800 -0.114 0.000 2.494 71 G HA2 0.579 4.539 3.960 -0.000 0.000 0.270 71 G HA3 0.579 4.539 3.960 -0.000 0.000 0.270 71 G C 0.074 175.093 174.900 0.198 0.000 1.423 71 G CA -0.141 44.938 45.100 -0.034 0.000 1.055 71 G HN 0.841 nan 8.290 nan 0.000 0.536 72 G N -2.763 106.187 108.800 0.251 0.000 2.357 72 G HA2 0.131 4.091 3.960 -0.000 0.000 0.289 72 G HA3 0.131 4.091 3.960 -0.000 0.000 0.289 72 G C 0.095 175.189 174.900 0.324 0.000 1.302 72 G CA -0.304 44.932 45.100 0.228 0.000 0.936 72 G HN 0.772 nan 8.290 nan 0.000 0.513 73 L N 1.226 122.556 121.223 0.178 0.000 2.607 73 L HA 0.139 4.479 4.340 -0.000 0.000 0.228 73 L C 2.900 179.822 176.870 0.086 0.000 1.123 73 L CA 1.091 56.021 54.840 0.149 0.000 0.890 73 L CB 0.095 42.200 42.059 0.076 0.000 1.103 73 L HN 0.689 nan 8.230 nan 0.000 0.468 74 S N -0.354 115.311 115.700 -0.058 0.000 2.370 74 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 74 S C 1.738 176.180 174.600 -0.264 0.000 1.033 74 S CA 0.691 58.715 58.200 -0.294 0.000 1.011 74 S CB -0.512 62.329 63.200 -0.598 0.000 0.852 74 S HN 0.457 nan 8.310 nan 0.000 0.457 75 W N 2.987 124.320 121.300 0.055 0.000 2.333 75 W HA -0.121 4.539 4.660 -0.000 0.000 0.316 75 W C 2.708 179.251 176.519 0.040 0.000 1.215 75 W CA 1.514 58.900 57.345 0.068 0.000 1.278 75 W CB -0.820 28.706 29.460 0.111 0.000 1.154 75 W HN 0.706 nan 8.180 nan 0.000 0.486 76 E N 0.729 121.081 120.200 0.253 0.000 2.204 76 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 76 E C 1.644 178.287 176.600 0.073 0.000 0.989 76 E CA 0.942 57.427 56.400 0.142 0.000 0.824 76 E CB -0.593 29.183 29.700 0.126 0.000 0.756 76 E HN 0.232 nan 8.360 nan 0.000 0.477 77 K N 0.192 120.619 120.400 0.046 0.000 2.459 77 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 77 K C 0.943 177.534 176.600 -0.014 0.000 1.030 77 K CA 0.523 56.813 56.287 0.005 0.000 1.026 77 K CB 0.261 32.750 32.500 -0.017 0.000 0.809 77 K HN 0.369 nan 8.250 nan 0.000 0.504 78 G N 2.174 110.968 108.800 -0.010 0.000 2.160 78 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 78 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 78 G C 0.549 175.415 174.900 -0.056 0.000 1.008 78 G CA 0.928 46.016 45.100 -0.020 0.000 0.724 78 G HN 0.407 nan 8.290 nan 0.000 0.514 79 T N -3.156 111.334 114.554 -0.107 0.000 3.228 79 T HA 0.725 5.075 4.350 -0.000 0.000 0.278 79 T C 0.967 175.528 174.700 -0.231 0.000 1.014 79 T CA 1.077 63.096 62.100 -0.135 0.000 0.904 79 T CB 0.842 69.639 68.868 -0.120 0.000 1.110 79 T HN 1.596 nan 8.240 nan 0.000 0.541 80 A N 1.359 123.986 122.820 -0.322 0.000 2.386 80 A HA 0.788 5.108 4.320 -0.000 0.000 0.248 80 A C 0.890 178.322 177.584 -0.254 0.000 1.082 80 A CA -0.298 51.413 52.037 -0.544 0.000 0.789 80 A CB -0.225 18.142 19.000 -1.055 0.000 1.025 80 A HN 0.890 nan 8.150 nan 0.000 0.490 81 A N 1.116 123.809 122.820 -0.212 0.000 2.407 81 A HA 0.425 4.745 4.320 -0.000 0.000 0.248 81 A C 0.192 177.830 177.584 0.091 0.000 1.082 81 A CA -0.102 51.912 52.037 -0.038 0.000 0.785 81 A CB -0.007 19.002 19.000 0.015 0.000 1.020 81 A HN 0.858 nan 8.150 nan 0.000 0.489 82 D N 1.531 121.988 120.400 0.096 0.000 2.343 82 D HA 0.224 4.863 4.640 -0.000 0.000 0.255 82 D C 0.505 176.905 176.300 0.165 0.000 1.187 82 D CA 0.126 54.204 54.000 0.130 0.000 0.875 82 D CB 0.404 41.259 40.800 0.091 0.000 1.136 82 D HN 0.379 nan 8.370 nan 0.000 0.469 83 L N 3.239 124.563 121.223 0.167 0.000 2.585 83 L HA 0.238 4.578 4.340 -0.000 0.000 0.226 83 L C 2.293 179.211 176.870 0.081 0.000 1.113 83 L CA 0.053 54.972 54.840 0.132 0.000 0.876 83 L CB 0.231 42.359 42.059 0.116 0.000 1.072 83 L HN 0.529 nan 8.230 nan 0.000 0.468 84 G N 0.695 109.545 108.800 0.083 0.000 2.459 84 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 84 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 84 G C 1.555 176.491 174.900 0.060 0.000 1.183 84 G CA 0.894 46.030 45.100 0.060 0.000 0.776 84 G HN 0.440 nan 8.290 nan 0.000 0.552 85 G N 0.645 109.489 108.800 0.072 0.000 2.421 85 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 85 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 85 G C 1.764 176.719 174.900 0.092 0.000 1.171 85 G CA 1.068 46.212 45.100 0.073 0.000 0.775 85 G HN 0.409 nan 8.290 nan 0.000 0.543 86 L N 0.801 122.085 121.223 0.100 0.000 2.017 86 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 86 L C 2.927 179.883 176.870 0.144 0.000 1.073 86 L CA 1.523 56.434 54.840 0.118 0.000 0.745 86 L CB -0.622 41.444 42.059 0.011 0.000 0.894 86 L HN 0.086 nan 8.230 nan 0.000 0.432 87 V N -0.077 119.872 119.914 0.059 0.000 2.295 87 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 87 V C 2.655 178.811 176.094 0.103 0.000 1.049 87 V CA 2.122 64.453 62.300 0.050 0.000 1.024 87 V CB -0.704 31.116 31.823 -0.004 0.000 0.648 87 V HN 0.545 nan 8.190 nan 0.000 0.447 88 K N 0.233 120.679 120.400 0.077 0.000 2.063 88 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 88 K C 2.389 179.027 176.600 0.065 0.000 1.048 88 K CA 1.855 58.177 56.287 0.059 0.000 0.928 88 K CB -0.224 32.300 32.500 0.041 0.000 0.713 88 K HN 0.307 nan 8.250 nan 0.000 0.442 89 R N -0.456 120.097 120.500 0.088 0.000 2.096 89 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 89 R C 2.099 178.369 176.300 -0.050 0.000 1.139 89 R CA 2.121 58.237 56.100 0.027 0.000 0.952 89 R CB -0.356 29.980 30.300 0.060 0.000 0.854 89 R HN 0.186 nan 8.270 nan 0.000 0.436 90 F N 0.511 120.441 119.950 -0.034 0.000 2.113 90 F HA -0.057 4.470 4.527 -0.000 0.000 0.297 90 F C 2.689 178.467 175.800 -0.037 0.000 1.103 90 F CA 1.147 59.123 58.000 -0.041 0.000 1.248 90 F CB -0.220 38.747 39.000 -0.055 0.000 0.999 90 F HN -0.074 nan 8.300 nan 0.000 0.475 91 R N 0.375 120.956 120.500 0.135 0.000 2.096 91 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 91 R C 1.568 177.878 176.300 0.015 0.000 1.127 91 R CA 1.404 57.539 56.100 0.059 0.000 0.968 91 R CB -0.990 29.335 30.300 0.040 0.000 0.861 91 R HN 0.266 nan 8.270 nan 0.000 0.440 92 D N 0.210 120.610 120.400 0.000 0.000 2.264 92 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 92 D C 1.185 177.459 176.300 -0.043 0.000 0.966 92 D CA 0.820 54.807 54.000 -0.021 0.000 0.864 92 D CB 0.074 40.859 40.800 -0.025 0.000 0.933 92 D HN 0.047 nan 8.370 nan 0.000 0.499 93 R N 0.827 121.286 120.500 -0.068 0.000 2.466 93 R HA 0.054 4.394 4.340 -0.000 0.000 0.279 93 R C -0.331 175.936 176.300 -0.054 0.000 0.976 93 R CA -0.148 55.901 56.100 -0.085 0.000 1.081 93 R CB 0.137 30.343 30.300 -0.157 0.000 1.215 93 R HN -0.018 nan 8.270 nan 0.000 0.546 94 D N 1.500 121.885 120.400 -0.025 0.000 2.772 94 D HA -0.155 4.485 4.640 -0.000 0.000 0.233 94 D C -0.336 175.968 176.300 0.006 0.000 1.143 94 D CA 1.021 55.017 54.000 -0.008 0.000 0.700 94 D CB -0.324 40.467 40.800 -0.015 0.000 1.076 94 D HN 0.106 nan 8.370 nan 0.000 0.430 95 R N 0.370 120.890 120.500 0.034 0.000 2.457 95 R HA 0.412 4.752 4.340 -0.000 0.000 0.284 95 R C 0.554 176.907 176.300 0.089 0.000 1.024 95 R CA -1.111 55.040 56.100 0.086 0.000 1.025 95 R CB 0.653 31.081 30.300 0.214 0.000 1.063 95 R HN 0.140 nan 8.270 nan 0.000 0.493 96 L N 2.203 123.455 121.223 0.049 0.000 2.578 96 L HA -0.002 4.338 4.340 -0.000 0.000 0.279 96 L C -0.698 176.167 176.870 -0.007 0.000 1.227 96 L CA 0.635 55.477 54.840 0.003 0.000 0.900 96 L CB 0.470 42.508 42.059 -0.035 0.000 1.144 96 L HN 0.269 nan 8.230 nan 0.000 0.496 97 V N 5.543 125.439 119.914 -0.030 0.000 2.487 97 V HA 0.849 4.969 4.120 -0.000 0.000 0.298 97 V C 0.009 176.067 176.094 -0.061 0.000 1.028 97 V CA -0.124 62.135 62.300 -0.069 0.000 0.860 97 V CB 1.228 33.021 31.823 -0.050 0.000 0.991 97 V HN 1.078 nan 8.190 nan 0.000 0.427 98 A N 3.392 126.175 122.820 -0.061 0.000 2.393 98 A HA 0.968 5.288 4.320 -0.000 0.000 0.306 98 A C -0.122 177.574 177.584 0.187 0.000 1.050 98 A CA -0.189 51.870 52.037 0.038 0.000 0.724 98 A CB 1.939 20.836 19.000 -0.171 0.000 1.248 98 A HN 1.171 nan 8.150 nan 0.000 0.424 99 G N 0.587 109.540 108.800 0.256 0.000 2.701 99 G HA2 0.584 4.544 3.960 -0.000 0.000 0.300 99 G HA3 0.584 4.544 3.960 -0.000 0.000 0.300 99 G C -1.332 173.461 174.900 -0.179 0.000 1.410 99 G CA -0.356 44.769 45.100 0.041 0.000 1.014 99 G HN 1.015 nan 8.290 nan 0.000 0.509 100 I N 1.606 121.870 120.570 -0.509 0.000 2.646 100 I HA 0.574 4.744 4.170 -0.000 0.000 0.299 100 I C 0.950 176.805 176.117 -0.437 0.000 1.036 100 I CA -0.232 60.617 61.300 -0.751 0.000 1.074 100 I CB 1.516 38.616 38.000 -1.500 0.000 1.258 100 I HN 1.062 nan 8.210 nan 0.000 0.430 101 C N 4.061 123.176 119.300 -0.309 0.000 0.168 101 C HA -0.332 4.128 4.460 -0.000 0.000 0.017 101 C C 2.368 177.216 174.990 -0.236 0.000 0.171 101 C CA 1.072 59.973 59.018 -0.196 0.000 0.499 101 C CB -1.629 26.006 27.740 -0.175 0.000 3.212 101 C HN 1.163 nan 8.230 nan 0.000 1.118 102 A N 0.532 123.189 122.820 -0.272 0.000 2.024 102 A HA 0.217 4.537 4.320 -0.000 0.000 0.220 102 A C 2.365 179.399 177.584 -0.916 0.000 1.164 102 A CA 3.216 54.987 52.037 -0.443 0.000 0.643 102 A CB -1.026 17.812 19.000 -0.270 0.000 0.806 102 A HN 2.174 nan 8.150 nan 0.000 0.451 103 A N -0.329 121.951 122.820 -0.900 0.000 2.015 103 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 103 A C 2.400 179.663 177.584 -0.534 0.000 1.163 103 A CA 1.639 53.167 52.037 -0.849 0.000 0.646 103 A CB -0.745 17.982 19.000 -0.455 0.000 0.806 103 A HN 0.958 nan 8.150 nan 0.000 0.448 104 A N -0.433 122.153 122.820 -0.391 0.000 1.902 104 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 104 A C 2.421 179.716 177.584 -0.481 0.000 1.181 104 A CA 2.000 53.873 52.037 -0.274 0.000 0.623 104 A CB -0.747 18.229 19.000 -0.039 0.000 0.818 104 A HN 0.435 nan 8.150 nan 0.000 0.443 105 S N -0.168 115.265 115.700 -0.444 0.000 2.383 105 S HA 0.034 4.504 4.470 -0.000 0.000 0.227 105 S C 2.289 176.213 174.600 -1.127 0.000 1.026 105 S CA 0.973 58.780 58.200 -0.655 0.000 0.981 105 S CB -0.408 62.726 63.200 -0.109 0.000 0.818 105 S HN 0.782 nan 8.310 nan 0.000 0.472 106 A N 1.716 123.945 122.820 -0.985 0.000 1.908 106 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 106 A C 2.080 179.301 177.584 -0.605 0.000 1.181 106 A CA 1.160 52.669 52.037 -0.880 0.000 0.627 106 A CB -0.763 17.916 19.000 -0.535 0.000 0.818 106 A HN 0.455 nan 8.150 nan 0.000 0.445 107 L N -0.791 120.140 121.223 -0.486 0.000 2.046 107 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 107 L C 2.841 179.495 176.870 -0.360 0.000 1.077 107 L CA 1.138 55.778 54.840 -0.333 0.000 0.747 107 L CB -0.959 40.940 42.059 -0.268 0.000 0.896 107 L HN 0.512 nan 8.230 nan 0.000 0.432 108 G N -0.222 108.248 108.800 -0.549 0.000 2.475 108 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 108 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 108 G C 1.520 176.300 174.900 -0.200 0.000 1.125 108 G CA 0.791 45.666 45.100 -0.375 0.000 0.755 108 G HN 0.515 nan 8.290 nan 0.000 0.565 109 G N 0.119 108.660 108.800 -0.431 0.000 2.534 109 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.217 109 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.217 109 G C 1.817 176.709 174.900 -0.013 0.000 1.128 109 G CA 1.720 46.744 45.100 -0.128 0.000 0.784 109 G HN 0.598 nan 8.290 nan 0.000 0.542 110 T N -3.058 111.452 114.554 -0.075 0.000 3.113 110 T HA 0.350 4.700 4.350 -0.000 0.000 0.256 110 T C 2.001 176.695 174.700 -0.011 0.000 1.131 110 T CA 0.978 63.065 62.100 -0.022 0.000 1.074 110 T CB 0.030 68.876 68.868 -0.036 0.000 0.944 110 T HN 1.211 nan 8.240 nan 0.000 0.516 111 G N 0.852 109.643 108.800 -0.015 0.000 2.199 111 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.254 111 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.254 111 G C 1.037 175.920 174.900 -0.029 0.000 0.982 111 G CA 0.576 45.671 45.100 -0.009 0.000 0.632 111 G HN 1.349 nan 8.290 nan 0.000 0.529 112 V N -0.710 119.175 119.914 -0.047 0.000 3.141 112 V HA 0.315 4.435 4.120 -0.000 0.000 0.265 112 V C 2.209 178.267 176.094 -0.060 0.000 1.126 112 V CA 1.868 64.140 62.300 -0.047 0.000 1.141 112 V CB -0.412 31.382 31.823 -0.048 0.000 0.743 112 V HN 0.434 nan 8.190 nan 0.000 0.492 113 L N 0.278 121.446 121.223 -0.092 0.000 2.592 113 L HA 0.240 4.580 4.340 -0.000 0.000 0.227 113 L C 1.925 178.769 176.870 -0.042 0.000 1.127 113 L CA 0.075 54.829 54.840 -0.143 0.000 0.884 113 L CB -0.685 41.129 42.059 -0.409 0.000 1.065 113 L HN 0.270 nan 8.230 nan 0.000 0.457 114 N N 0.579 119.261 118.700 -0.029 0.000 2.244 114 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 114 N C 0.653 176.229 175.510 0.110 0.000 1.016 114 N CA 1.182 54.230 53.050 -0.003 0.000 0.866 114 N CB 0.086 38.558 38.487 -0.025 0.000 0.980 114 N HN 0.327 nan 8.380 nan 0.000 0.430 115 D N -0.148 120.259 120.400 0.012 0.000 2.673 115 D HA 0.118 4.758 4.640 -0.000 0.000 0.278 115 D C -0.328 175.805 176.300 -0.278 0.000 1.393 115 D CA 0.027 53.954 54.000 -0.121 0.000 0.805 115 D CB 1.111 41.881 40.800 -0.051 0.000 1.110 115 D HN -0.001 nan 8.370 nan 0.000 0.476 116 V N -2.297 117.511 119.914 -0.176 0.000 2.962 116 V HA 0.871 4.991 4.120 -0.000 0.000 0.313 116 V C 0.021 176.132 176.094 0.028 0.000 1.099 116 V CA -1.336 60.891 62.300 -0.121 0.000 0.971 116 V CB 1.686 33.500 31.823 -0.015 0.000 1.028 116 V HN 0.026 nan 8.190 nan 0.000 0.430 117 A N 3.599 126.404 122.820 -0.025 0.000 2.462 117 A HA 0.683 5.003 4.320 -0.000 0.000 0.243 117 A C 0.226 177.843 177.584 0.055 0.000 1.076 117 A CA 0.495 52.532 52.037 -0.000 0.000 0.773 117 A CB -0.323 18.656 19.000 -0.035 0.000 1.010 117 A HN 1.866 nan 8.150 nan 0.000 0.493 118 H N -0.870 118.199 119.070 -0.002 0.000 2.932 118 H HA 0.755 5.311 4.556 -0.000 0.000 0.307 118 H C -0.937 174.246 175.328 -0.242 0.000 1.391 118 H CA 0.047 56.072 56.048 -0.037 0.000 1.130 118 H CB 0.917 30.727 29.762 0.079 0.000 1.836 118 H HN 0.709 nan 8.280 nan 0.000 0.522 119 T N -1.338 113.134 114.554 -0.136 0.000 2.618 119 T HA 0.712 5.062 4.350 -0.000 0.000 0.286 119 T C -0.509 174.140 174.700 -0.085 0.000 1.027 119 T CA 0.092 61.877 62.100 -0.527 0.000 1.063 119 T CB 1.671 70.293 68.868 -0.411 0.000 1.440 119 T HN 1.203 nan 8.240 nan 0.000 0.505 120 G N 0.421 109.146 108.800 -0.124 0.000 2.427 120 G HA2 0.284 4.244 3.960 -0.000 0.000 0.306 120 G HA3 0.284 4.244 3.960 -0.000 0.000 0.306 120 G C -0.160 174.739 174.900 -0.003 0.000 1.280 120 G CA -0.303 44.791 45.100 -0.011 0.000 0.837 120 G HN 0.530 nan 8.290 nan 0.000 0.482 121 N N 0.172 118.860 118.700 -0.019 0.000 2.244 121 N HA 0.300 5.040 4.740 -0.000 0.000 0.183 121 N C 0.731 176.240 175.510 -0.002 0.000 1.016 121 N CA 1.530 54.577 53.050 -0.006 0.000 0.866 121 N CB 0.137 38.620 38.487 -0.006 0.000 0.980 121 N HN 1.091 nan 8.380 nan 0.000 0.430 122 A N -1.066 121.722 122.820 -0.054 0.000 2.597 122 A HA 0.350 4.670 4.320 -0.000 0.000 0.292 122 A C 0.293 177.611 177.584 -0.443 0.000 1.057 122 A CA -0.654 51.307 52.037 -0.127 0.000 0.674 122 A CB 0.053 18.988 19.000 -0.109 0.000 1.278 122 A HN -0.008 nan 8.150 nan 0.000 0.416 123 L N 1.466 122.211 121.223 -0.797 0.000 2.079 123 L HA -0.002 4.337 4.340 -0.000 0.000 0.210 123 L C 2.417 179.020 176.870 -0.445 0.000 1.081 123 L CA 3.504 57.691 54.840 -1.089 0.000 0.752 123 L CB -0.762 40.759 42.059 -0.898 0.000 0.896 123 L HN 1.088 nan 8.230 nan 0.000 0.433 124 A N -1.718 120.942 122.820 -0.266 0.000 1.969 124 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 124 A C 2.510 180.050 177.584 -0.074 0.000 1.169 124 A CA 1.664 53.628 52.037 -0.122 0.000 0.635 124 A CB -0.990 17.959 19.000 -0.084 0.000 0.810 124 A HN 0.538 nan 8.150 nan 0.000 0.445 125 S N -1.112 114.535 115.700 -0.089 0.000 2.370 125 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 125 S C 2.031 176.701 174.600 0.117 0.000 1.033 125 S CA 1.779 59.986 58.200 0.012 0.000 1.011 125 S CB -0.484 62.721 63.200 0.009 0.000 0.852 125 S HN 0.721 nan 8.310 nan 0.000 0.457 126 H N 1.106 120.039 119.070 -0.228 0.000 2.389 126 H HA 0.170 4.726 4.556 -0.000 0.000 0.299 126 H C 2.114 177.260 175.328 -0.304 0.000 1.081 126 H CA 1.167 56.914 56.048 -0.502 0.000 1.345 126 H CB -0.259 28.804 29.762 -1.165 0.000 1.393 126 H HN 0.425 nan 8.280 nan 0.000 0.520 127 K N 0.282 120.678 120.400 -0.006 0.000 2.362 127 K HA 0.049 4.368 4.320 -0.000 0.000 0.200 127 K C 2.080 178.758 176.600 0.130 0.000 1.046 127 K CA 0.597 56.985 56.287 0.168 0.000 0.952 127 K CB 0.148 32.723 32.500 0.126 0.000 0.753 127 K HN 0.190 nan 8.250 nan 0.000 0.466 128 A N 0.621 123.492 122.820 0.085 0.000 2.070 128 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 128 A C 0.268 177.788 177.584 -0.107 0.000 1.159 128 A CA 0.856 52.880 52.037 -0.022 0.000 0.656 128 A CB -0.310 18.644 19.000 -0.076 0.000 0.800 128 A HN 0.204 nan 8.150 nan 0.000 0.453 129 Y N -0.341 119.978 120.300 0.032 0.000 2.404 129 Y HA 0.298 4.848 4.550 -0.000 0.000 0.344 129 Y C -1.450 174.511 175.900 0.101 0.000 0.970 129 Y CA -2.195 55.938 58.100 0.054 0.000 1.180 129 Y CB 0.913 39.387 38.460 0.022 0.000 1.138 129 Y HN 0.139 nan 8.280 nan 0.000 0.510 130 P HA -0.202 nan 4.420 nan 0.000 0.219 130 P C 1.119 178.508 177.300 0.148 0.000 1.146 130 P CA 1.480 64.660 63.100 0.135 0.000 0.808 130 P CB 0.256 32.003 31.700 0.079 0.000 0.779 131 A N -1.683 121.243 122.820 0.176 0.000 2.168 131 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 131 A C 0.848 178.518 177.584 0.142 0.000 1.152 131 A CA 0.045 52.162 52.037 0.133 0.000 0.716 131 A CB -1.441 17.629 19.000 0.117 0.000 0.794 131 A HN 0.185 nan 8.150 nan 0.000 0.465 132 Y N 1.526 121.865 120.300 0.065 0.000 2.531 132 Y HA 0.327 4.877 4.550 -0.000 0.000 0.347 132 Y C 0.598 176.531 175.900 0.054 0.000 1.024 132 Y CA -0.743 57.376 58.100 0.030 0.000 1.306 132 Y CB 0.464 38.957 38.460 0.054 0.000 1.149 132 Y HN 0.061 nan 8.280 nan 0.000 0.527 133 R N 4.316 124.565 120.500 -0.418 0.000 2.613 133 R HA 0.229 4.569 4.340 -0.000 0.000 0.361 133 R C 1.088 177.114 176.300 -0.458 0.000 1.072 133 R CA 0.469 56.353 56.100 -0.360 0.000 1.089 133 R CB 0.507 30.726 30.300 -0.135 0.000 1.343 133 R HN 0.907 nan 8.270 nan 0.000 0.571 134 G N 0.372 108.608 108.800 -0.941 0.000 3.284 134 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.236 134 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.236 134 G C 1.077 175.963 174.900 -0.023 0.000 1.158 134 G CA -0.227 44.687 45.100 -0.310 0.000 0.774 134 G HN 0.304 nan 8.290 nan 0.000 0.545 135 E N 0.822 120.902 120.200 -0.202 0.000 2.147 135 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 135 E C 2.557 179.207 176.600 0.083 0.000 1.005 135 E CA 1.224 57.713 56.400 0.148 0.000 0.810 135 E CB -0.123 29.628 29.700 0.085 0.000 0.736 135 E HN 0.349 nan 8.360 nan 0.000 0.460 136 A N -0.180 122.570 122.820 -0.117 0.000 2.076 136 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 136 A C 1.288 178.690 177.584 -0.304 0.000 1.160 136 A CA 1.723 53.604 52.037 -0.259 0.000 0.653 136 A CB -0.643 18.109 19.000 -0.414 0.000 0.801 136 A HN 0.450 nan 8.150 nan 0.000 0.455 137 H N -4.203 114.921 119.070 0.089 0.000 2.652 137 H HA 0.218 4.774 4.556 -0.000 0.000 0.274 137 H C -0.127 175.053 175.328 -0.247 0.000 1.021 137 H CA -0.347 55.696 56.048 -0.009 0.000 1.187 137 H CB 0.090 29.897 29.762 0.075 0.000 1.505 137 H HN 0.546 nan 8.280 nan 0.000 0.530 138 Y N 2.696 122.879 120.300 -0.194 0.000 2.544 138 Y HA 0.072 4.622 4.550 -0.000 0.000 0.330 138 Y C 0.025 175.824 175.900 -0.169 0.000 1.136 138 Y CA -0.316 57.596 58.100 -0.312 0.000 1.417 138 Y CB 0.309 38.797 38.460 0.047 0.000 1.229 138 Y HN 0.022 nan 8.280 nan 0.000 0.532 139 R N 4.840 124.990 120.500 -0.583 0.000 2.246 139 R HA 0.102 4.442 4.340 -0.000 0.000 0.332 139 R C -1.200 174.921 176.300 -0.299 0.000 0.974 139 R CA -0.785 55.137 56.100 -0.296 0.000 0.837 139 R CB 0.655 30.805 30.300 -0.250 0.000 1.145 139 R HN 0.637 nan 8.270 nan 0.000 0.467 140 D N 4.355 124.771 120.400 0.026 0.000 2.483 140 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 140 D C -0.543 175.768 176.300 0.018 0.000 1.173 140 D CA 0.054 54.129 54.000 0.123 0.000 0.964 140 D CB 0.371 41.284 40.800 0.189 0.000 1.046 140 D HN 0.464 nan 8.370 nan 0.000 0.517 141 Q N 2.142 121.923 119.800 -0.033 0.000 2.462 141 Q HA 0.499 4.839 4.340 -0.000 0.000 0.285 141 Q C -2.385 173.595 176.000 -0.034 0.000 1.035 141 Q CA -1.410 54.374 55.803 -0.032 0.000 0.799 141 Q CB 1.671 30.380 28.738 -0.049 0.000 1.452 141 Q HN -0.053 nan 8.270 nan 0.000 0.404 142 P HA 0.015 nan 4.420 nan 0.000 0.227 142 P C -0.337 176.949 177.300 -0.023 0.000 1.161 142 P CA 0.656 63.742 63.100 -0.022 0.000 0.788 142 P CB 0.443 32.130 31.700 -0.022 0.000 0.822 143 R N 0.064 120.550 120.500 -0.024 0.000 2.532 143 R HA 0.593 4.933 4.340 -0.000 0.000 0.272 143 R C 0.322 176.612 176.300 -0.016 0.000 1.032 143 R CA -0.753 55.340 56.100 -0.013 0.000 1.089 143 R CB 0.719 31.012 30.300 -0.012 0.000 1.098 143 R HN -0.019 nan 8.270 nan 0.000 0.526 144 A N 1.450 124.279 122.820 0.015 0.000 2.547 144 A HA 0.185 4.505 4.320 -0.000 0.000 0.233 144 A C -0.083 177.501 177.584 0.000 0.000 1.067 144 A CA -0.033 52.028 52.037 0.041 0.000 0.763 144 A CB 0.328 19.399 19.000 0.118 0.000 1.007 144 A HN 0.380 nan 8.150 nan 0.000 0.506 145 V N 1.336 121.253 119.914 0.004 0.000 2.628 145 V HA 0.616 4.736 4.120 -0.000 0.000 0.306 145 V C 0.270 176.363 176.094 -0.001 0.000 1.045 145 V CA -0.308 61.980 62.300 -0.020 0.000 0.905 145 V CB 1.875 33.668 31.823 -0.051 0.000 0.997 145 V HN 0.958 nan 8.190 nan 0.000 0.436 146 S N 2.827 118.514 115.700 -0.022 0.000 2.561 146 S HA 0.698 5.168 4.470 -0.000 0.000 0.303 146 S C -1.483 173.103 174.600 -0.023 0.000 1.110 146 S CA -0.458 57.727 58.200 -0.025 0.000 1.034 146 S CB 1.084 64.253 63.200 -0.051 0.000 1.010 146 S HN 0.925 nan 8.310 nan 0.000 0.482 147 D N 2.104 122.495 120.400 -0.015 0.000 2.836 147 D HA 0.515 5.155 4.640 -0.000 0.000 0.215 147 D C 0.474 176.762 176.300 -0.020 0.000 1.255 147 D CA 0.704 54.692 54.000 -0.020 0.000 0.822 147 D CB 1.294 42.081 40.800 -0.022 0.000 1.656 147 D HN 0.872 nan 8.370 nan 0.000 0.511 148 G N 1.846 110.630 108.800 -0.027 0.000 2.258 148 G HA2 0.076 4.036 3.960 -0.000 0.000 0.274 148 G HA3 0.076 4.036 3.960 -0.000 0.000 0.274 148 G C 1.105 175.993 174.900 -0.020 0.000 1.021 148 G CA 1.086 46.170 45.100 -0.026 0.000 0.798 148 G HN 1.738 nan 8.290 nan 0.000 0.507 149 G N -3.237 105.551 108.800 -0.020 0.000 2.143 149 G HA2 0.041 4.001 3.960 -0.000 0.000 0.248 149 G HA3 0.041 4.001 3.960 -0.000 0.000 0.248 149 G C 0.193 175.082 174.900 -0.018 0.000 0.991 149 G CA 0.534 45.623 45.100 -0.018 0.000 0.689 149 G HN 1.683 nan 8.290 nan 0.000 0.522 150 V N 0.186 120.091 119.914 -0.016 0.000 2.531 150 V HA 0.662 4.782 4.120 -0.000 0.000 0.301 150 V C 0.136 176.231 176.094 0.002 0.000 1.034 150 V CA -0.880 61.414 62.300 -0.009 0.000 0.865 150 V CB 2.087 33.909 31.823 -0.002 0.000 0.995 150 V HN 0.243 nan 8.190 nan 0.000 0.424 151 V N 4.400 124.316 119.914 0.004 0.000 2.459 151 V HA 0.762 4.882 4.120 -0.000 0.000 0.295 151 V C 0.222 176.408 176.094 0.154 0.000 1.029 151 V CA -0.235 62.086 62.300 0.034 0.000 0.874 151 V CB 2.168 33.950 31.823 -0.069 0.000 0.985 151 V HN 1.062 nan 8.190 nan 0.000 0.438 152 T N 1.550 116.204 114.554 0.165 0.000 2.906 152 T HA 0.958 5.308 4.350 -0.000 0.000 0.295 152 T C -0.599 174.176 174.700 0.125 0.000 1.075 152 T CA -0.517 61.678 62.100 0.158 0.000 1.005 152 T CB 2.306 71.247 68.868 0.122 0.000 1.136 152 T HN 1.298 nan 8.240 nan 0.000 0.498 153 A N 0.586 123.397 122.820 -0.014 0.000 2.608 153 A HA 0.911 5.231 4.320 -0.000 0.000 0.292 153 A C -0.356 177.140 177.584 -0.146 0.000 1.066 153 A CA -0.679 51.312 52.037 -0.078 0.000 0.676 153 A CB 0.786 19.731 19.000 -0.092 0.000 1.277 153 A HN 1.636 nan 8.150 nan 0.000 0.413 154 A N -0.066 122.701 122.820 -0.088 0.000 2.313 154 A HA 0.559 4.879 4.320 -0.000 0.000 0.261 154 A C 1.471 179.013 177.584 -0.070 0.000 1.090 154 A CA 0.299 52.299 52.037 -0.062 0.000 0.807 154 A CB -0.132 18.856 19.000 -0.020 0.000 1.055 154 A HN 2.196 nan 8.150 nan 0.000 0.492 155 G N -0.150 108.646 108.800 -0.007 0.000 2.470 155 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.220 155 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.220 155 G C 1.426 176.490 174.900 0.272 0.000 1.121 155 G CA 1.372 46.548 45.100 0.126 0.000 0.766 155 G HN 1.187 nan 8.290 nan 0.000 0.553 156 S N -0.416 115.357 115.700 0.122 0.000 2.607 156 S HA 0.445 4.915 4.470 -0.000 0.000 0.224 156 S C 1.326 175.952 174.600 0.043 0.000 0.969 156 S CA 0.621 58.859 58.200 0.064 0.000 0.927 156 S CB 0.269 63.471 63.200 0.003 0.000 0.772 156 S HN 0.601 nan 8.310 nan 0.000 0.533 157 A N 2.285 125.134 122.820 0.049 0.000 3.113 157 A HA 0.528 4.848 4.320 -0.000 0.000 0.307 157 A C -1.242 176.389 177.584 0.079 0.000 1.025 157 A CA -1.207 50.852 52.037 0.038 0.000 1.012 157 A CB 0.448 19.459 19.000 0.017 0.000 1.085 157 A HN 0.355 nan 8.150 nan 0.000 0.519 158 P HA -0.110 nan 4.420 nan 0.000 0.219 158 P C 1.518 178.899 177.300 0.134 0.000 1.150 158 P CA 1.112 64.302 63.100 0.151 0.000 0.814 158 P CB 0.154 31.975 31.700 0.203 0.000 0.787 159 V N 1.513 121.466 119.914 0.064 0.000 2.283 159 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 159 V C 2.926 179.060 176.094 0.068 0.000 1.039 159 V CA 2.569 64.893 62.300 0.040 0.000 1.016 159 V CB -1.740 30.116 31.823 0.055 0.000 0.650 159 V HN 0.271 nan 8.190 nan 0.000 0.449 160 S N -0.093 115.648 115.700 0.069 0.000 2.423 160 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 160 S C 1.928 176.565 174.600 0.061 0.000 1.014 160 S CA 1.268 59.487 58.200 0.032 0.000 0.965 160 S CB -0.739 62.474 63.200 0.022 0.000 0.785 160 S HN 0.456 nan 8.310 nan 0.000 0.495 161 F N 3.253 123.172 119.950 -0.053 0.000 2.095 161 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 161 F C 2.571 178.331 175.800 -0.067 0.000 1.104 161 F CA 0.767 58.733 58.000 -0.058 0.000 1.232 161 F CB -1.102 37.872 39.000 -0.043 0.000 0.987 161 F HN 0.282 nan 8.300 nan 0.000 0.475 162 A N -0.339 122.475 122.820 -0.010 0.000 1.902 162 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 162 A C 2.355 179.846 177.584 -0.156 0.000 1.181 162 A CA 1.990 53.959 52.037 -0.113 0.000 0.623 162 A CB -1.379 17.627 19.000 0.010 0.000 0.818 162 A HN 0.265 nan 8.150 nan 0.000 0.443 163 V N 0.303 120.118 119.914 -0.165 0.000 2.343 163 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 163 V C 2.522 178.347 176.094 -0.447 0.000 1.051 163 V CA 2.087 64.138 62.300 -0.414 0.000 1.036 163 V CB -0.673 30.863 31.823 -0.478 0.000 0.654 163 V HN 0.520 nan 8.190 nan 0.000 0.451 164 E N -0.196 119.826 120.200 -0.297 0.000 2.150 164 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 164 E C 2.149 178.606 176.600 -0.238 0.000 0.985 164 E CA 1.051 57.303 56.400 -0.245 0.000 0.814 164 E CB -0.171 29.436 29.700 -0.155 0.000 0.752 164 E HN 0.578 nan 8.360 nan 0.000 0.466 165 I N 0.821 121.211 120.570 -0.301 0.000 2.202 165 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 165 I C 2.436 178.453 176.117 -0.167 0.000 1.091 165 I CA 0.861 61.993 61.300 -0.281 0.000 1.368 165 I CB -0.239 37.520 38.000 -0.401 0.000 1.058 165 I HN 0.043 nan 8.210 nan 0.000 0.410 166 L N 0.391 121.533 121.223 -0.135 0.000 2.046 166 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 166 L C 2.572 179.446 176.870 0.007 0.000 1.077 166 L CA 1.524 56.355 54.840 -0.016 0.000 0.747 166 L CB -0.607 41.522 42.059 0.116 0.000 0.896 166 L HN 0.189 nan 8.230 nan 0.000 0.432 167 K N -0.295 120.051 120.400 -0.091 0.000 2.026 167 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 167 K C 2.270 178.853 176.600 -0.028 0.000 1.048 167 K CA 1.667 57.929 56.287 -0.042 0.000 0.929 167 K CB -0.207 32.206 32.500 -0.145 0.000 0.713 167 K HN 0.148 nan 8.250 nan 0.000 0.439 168 S N 1.400 117.060 115.700 -0.066 0.000 2.400 168 S HA -0.078 4.391 4.470 -0.000 0.000 0.232 168 S C 1.669 176.253 174.600 -0.028 0.000 1.025 168 S CA 1.013 59.183 58.200 -0.050 0.000 0.993 168 S CB -0.126 63.031 63.200 -0.071 0.000 0.808 168 S HN 0.218 nan 8.310 nan 0.000 0.478 169 L N 0.777 121.985 121.223 -0.024 0.000 2.591 169 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 169 L C 1.539 178.418 176.870 0.014 0.000 1.133 169 L CA 0.206 55.041 54.840 -0.008 0.000 0.880 169 L CB -0.643 41.407 42.059 -0.014 0.000 1.033 169 L HN 0.458 nan 8.230 nan 0.000 0.450 170 G N 0.678 109.494 108.800 0.027 0.000 2.225 170 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 170 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 170 G C 0.549 175.485 174.900 0.060 0.000 1.024 170 G CA 0.350 45.476 45.100 0.043 0.000 0.784 170 G HN 0.409 nan 8.290 nan 0.000 0.507 171 L N -1.325 119.949 121.223 0.085 0.000 2.808 171 L HA 0.418 4.758 4.340 -0.000 0.000 0.246 171 L C 0.918 177.885 176.870 0.161 0.000 1.153 171 L CA -0.443 54.454 54.840 0.094 0.000 0.956 171 L CB 0.318 42.423 42.059 0.077 0.000 1.270 171 L HN 0.209 nan 8.230 nan 0.000 0.528 172 F N 1.996 121.945 119.950 -0.001 0.000 2.606 172 F HA 0.484 5.011 4.527 0.000 0.000 0.347 172 F C 1.107 176.911 175.800 0.006 0.000 1.207 172 F CA -1.082 56.920 58.000 0.005 0.000 1.306 172 F CB -0.307 38.694 39.000 0.001 0.000 1.657 172 F HN -0.095 nan 8.300 nan 0.000 0.606 173 G N 2.947 111.656 108.800 -0.152 0.000 2.510 173 G HA2 0.243 4.203 3.960 -0.000 0.000 0.280 173 G HA3 0.243 4.203 3.960 -0.000 0.000 0.280 173 G C -1.728 172.984 174.900 -0.314 0.000 1.386 173 G CA -0.988 44.006 45.100 -0.177 0.000 1.047 173 G HN 0.242 nan 8.290 nan 0.000 0.527 174 P HA -0.030 nan 4.420 nan 0.000 0.217 174 P C 1.335 178.516 177.300 -0.198 0.000 1.150 174 P CA 1.248 64.230 63.100 -0.197 0.000 0.832 174 P CB 0.210 31.840 31.700 -0.117 0.000 0.787 175 E N -0.007 120.102 120.200 -0.152 0.000 2.047 175 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 175 E C 2.197 178.712 176.600 -0.142 0.000 0.987 175 E CA 1.525 57.850 56.400 -0.125 0.000 0.799 175 E CB -1.179 28.482 29.700 -0.065 0.000 0.752 175 E HN 0.132 nan 8.360 nan 0.000 0.449 176 A N 1.056 123.779 122.820 -0.162 0.000 1.877 176 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 176 A C 2.189 179.638 177.584 -0.225 0.000 1.186 176 A CA 1.840 53.807 52.037 -0.118 0.000 0.620 176 A CB -0.599 18.381 19.000 -0.033 0.000 0.822 176 A HN 0.298 nan 8.150 nan 0.000 0.443 177 E N -0.249 119.575 120.200 -0.627 0.000 2.110 177 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 177 E C 2.095 178.608 176.600 -0.144 0.000 0.988 177 E CA 1.033 57.107 56.400 -0.545 0.000 0.804 177 E CB -0.254 29.034 29.700 -0.688 0.000 0.745 177 E HN 0.550 nan 8.360 nan 0.000 0.458 178 A N 1.213 123.938 122.820 -0.157 0.000 1.902 178 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 178 A C 1.984 179.517 177.584 -0.085 0.000 1.181 178 A CA 1.480 53.451 52.037 -0.110 0.000 0.623 178 A CB -0.417 18.504 19.000 -0.132 0.000 0.818 178 A HN 0.214 nan 8.150 nan 0.000 0.443 179 E N -0.082 120.072 120.200 -0.077 0.000 2.150 179 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 179 E C 1.789 178.479 176.600 0.150 0.000 0.985 179 E CA 0.824 57.209 56.400 -0.024 0.000 0.814 179 E CB -0.241 29.447 29.700 -0.019 0.000 0.752 179 E HN 0.671 nan 8.360 nan 0.000 0.466 180 L N 0.689 122.039 121.223 0.211 0.000 2.590 180 L HA 0.034 4.374 4.340 -0.000 0.000 0.227 180 L C 2.313 179.404 176.870 0.367 0.000 1.099 180 L CA 0.156 55.233 54.840 0.395 0.000 0.872 180 L CB -0.064 42.248 42.059 0.421 0.000 1.088 180 L HN 0.095 nan 8.230 nan 0.000 0.479 181 Q N 1.110 121.025 119.800 0.191 0.000 2.451 181 Q HA -0.061 4.279 4.340 -0.000 0.000 0.206 181 Q C 1.889 177.920 176.000 0.053 0.000 0.947 181 Q CA 0.683 56.572 55.803 0.145 0.000 0.937 181 Q CB -0.183 28.605 28.738 0.083 0.000 1.025 181 Q HN 0.713 nan 8.270 nan 0.000 0.511 182 I N -3.637 116.875 120.570 -0.096 0.000 3.111 182 I HA 0.030 4.200 4.170 -0.000 0.000 0.272 182 I C 0.812 176.722 176.117 -0.345 0.000 1.268 182 I CA 0.350 61.477 61.300 -0.288 0.000 1.467 182 I CB -0.236 37.476 38.000 -0.481 0.000 1.087 182 I HN -0.098 nan 8.210 nan 0.000 0.467 183 F N 1.963 121.962 119.950 0.083 0.000 2.780 183 F HA 0.275 4.803 4.527 0.000 0.000 0.299 183 F C 2.600 178.492 175.800 0.153 0.000 1.146 183 F CA 0.697 58.761 58.000 0.107 0.000 1.428 183 F CB -0.334 38.747 39.000 0.134 0.000 1.115 183 F HN 0.114 nan 8.300 nan 0.000 0.583 184 A N 0.018 122.984 122.820 0.243 0.000 1.970 184 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 184 A C 2.410 180.089 177.584 0.158 0.000 1.170 184 A CA 1.169 53.348 52.037 0.236 0.000 0.645 184 A CB -0.916 18.175 19.000 0.151 0.000 0.816 184 A HN 0.248 nan 8.150 nan 0.000 0.447 185 A N 1.144 123.998 122.820 0.056 0.000 1.972 185 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 185 A C 1.856 179.421 177.584 -0.031 0.000 1.169 185 A CA 1.619 53.660 52.037 0.007 0.000 0.635 185 A CB -0.612 18.369 19.000 -0.030 0.000 0.810 185 A HN 0.782 nan 8.150 nan 0.000 0.446 186 E N -1.228 118.908 120.200 -0.107 0.000 2.478 186 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 186 E C 0.960 177.360 176.600 -0.333 0.000 1.046 186 E CA 1.053 57.314 56.400 -0.231 0.000 0.870 186 E CB -0.349 29.175 29.700 -0.294 0.000 0.818 186 E HN 0.759 nan 8.360 nan 0.000 0.527 187 H N 0.550 119.643 119.070 0.037 0.000 2.652 187 H HA 0.385 4.941 4.556 0.000 0.000 0.274 187 H C 0.167 175.508 175.328 0.022 0.000 1.021 187 H CA 0.091 56.158 56.048 0.030 0.000 1.187 187 H CB 0.452 30.238 29.762 0.039 0.000 1.505 187 H HN 0.040 nan 8.280 nan 0.000 0.530 188 R N 0.000 120.555 120.500 0.091 0.000 2.786 188 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 188 R CA 0.000 56.131 56.100 0.051 0.000 0.921 188 R CB 0.000 30.326 30.300 0.043 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535