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 3mfe_1_F DATA FIRST_RESID 11 DATA SEQUENCE QAMRERSELA RKGIARAKSV VALAYAGGVL FVAENPSRSL QKISELYDRV DATA SEQUENCE GFAAAGKFNE FDNLRRGGIQ FADTRGYAYD RRDVTGRQLA NVYAQTLGTI DATA SEQUENCE FTEQAKPYEV ELCVAEVAHY GETKRPELYR ITYDGSIADE PHFVVMGGTT DATA SEQUENCE EPIANALKES YAENASLTDA LRIAVAALRA GSXXXXXXXX XXXXVASLEV DATA SEQUENCE AVLDANRPRR AFRRITGSAL QALL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 11 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 11 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 12 A N 1.322 124.142 122.820 -0.000 0.000 1.930 12 A HA -0.124 4.196 4.320 0.000 0.000 0.217 12 A C 1.818 179.401 177.584 -0.001 0.000 1.175 12 A CA 1.808 53.844 52.037 -0.000 0.000 0.627 12 A CB -0.506 18.494 19.000 -0.001 0.000 0.815 12 A HN 0.329 nan 8.150 nan 0.000 0.443 13 M N -0.879 118.720 119.600 -0.001 0.000 2.086 13 M HA -0.133 4.347 4.480 0.000 0.000 0.261 13 M C 2.245 178.545 176.300 -0.001 0.000 1.067 13 M CA 1.725 57.024 55.300 -0.001 0.000 1.116 13 M CB -1.021 31.578 32.600 -0.001 0.000 1.348 13 M HN 0.334 nan 8.290 nan 0.000 0.407 14 R N 0.302 120.802 120.500 -0.001 0.000 2.090 14 R HA -0.139 4.201 4.340 0.000 0.000 0.228 14 R C 2.232 178.532 176.300 -0.000 0.000 1.110 14 R CA 1.466 57.566 56.100 -0.001 0.000 0.973 14 R CB -0.187 30.113 30.300 -0.000 0.000 0.869 14 R HN 0.419 nan 8.270 nan 0.000 0.440 15 E N 0.524 120.724 120.200 -0.000 0.000 2.058 15 E HA -0.191 4.159 4.350 0.000 0.000 0.194 15 E C 1.822 178.422 176.600 -0.000 0.000 0.997 15 E CA 1.326 57.726 56.400 -0.000 0.000 0.801 15 E CB 0.127 29.827 29.700 -0.000 0.000 0.746 15 E HN 0.083 nan 8.360 nan 0.000 0.450 16 R N 0.172 120.672 120.500 -0.001 0.000 2.081 16 R HA -0.097 4.243 4.340 0.000 0.000 0.235 16 R C 2.674 178.974 176.300 -0.001 0.000 1.131 16 R CA 1.329 57.428 56.100 -0.001 0.000 0.960 16 R CB -0.947 29.353 30.300 -0.001 0.000 0.856 16 R HN 0.288 nan 8.270 nan 0.000 0.436 17 S N 0.894 116.593 115.700 -0.001 0.000 2.370 17 S HA -0.163 4.307 4.470 0.000 0.000 0.226 17 S C 1.869 176.469 174.600 -0.001 0.000 1.033 17 S CA 1.197 59.397 58.200 -0.001 0.000 1.011 17 S CB -0.017 63.182 63.200 -0.001 0.000 0.852 17 S HN 0.167 nan 8.310 nan 0.000 0.457 18 E N 1.019 121.219 120.200 -0.000 0.000 2.110 18 E HA -0.028 4.322 4.350 0.000 0.000 0.193 18 E C 2.088 178.688 176.600 -0.000 0.000 0.988 18 E CA 0.940 57.340 56.400 -0.000 0.000 0.804 18 E CB -0.558 29.142 29.700 -0.000 0.000 0.745 18 E HN 0.583 nan 8.360 nan 0.000 0.458 19 L N 0.054 121.277 121.223 -0.000 0.000 2.017 19 L HA -0.200 4.140 4.340 0.000 0.000 0.208 19 L C 2.488 179.358 176.870 -0.000 0.000 1.073 19 L CA 1.374 56.214 54.840 -0.000 0.000 0.745 19 L CB -0.440 41.619 42.059 -0.000 0.000 0.894 19 L HN 0.076 nan 8.230 nan 0.000 0.432 20 A N 0.244 123.063 122.820 -0.001 0.000 1.877 20 A HA -0.270 4.050 4.320 0.000 0.000 0.216 20 A C 2.290 179.874 177.584 -0.000 0.000 1.186 20 A CA 2.017 54.054 52.037 -0.001 0.000 0.620 20 A CB -0.528 18.471 19.000 -0.001 0.000 0.822 20 A HN 0.386 nan 8.150 nan 0.000 0.443 21 R N 0.418 120.917 120.500 -0.000 0.000 2.096 21 R HA -0.064 4.276 4.340 0.000 0.000 0.235 21 R C 1.832 178.133 176.300 0.000 0.000 1.127 21 R CA 2.127 58.226 56.100 -0.000 0.000 0.968 21 R CB -0.598 29.702 30.300 -0.000 0.000 0.861 21 R HN 0.497 nan 8.270 nan 0.000 0.440 22 K N -0.352 120.048 120.400 0.000 0.000 2.057 22 K HA -0.032 4.288 4.320 0.000 0.000 0.207 22 K C 2.027 178.628 176.600 0.002 0.000 1.049 22 K CA 1.496 57.784 56.287 0.001 0.000 0.931 22 K CB -0.494 32.007 32.500 0.001 0.000 0.714 22 K HN 0.479 nan 8.250 nan 0.000 0.440 23 G N 1.279 110.080 108.800 0.001 0.000 2.462 23 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 23 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 23 G C 1.310 176.212 174.900 0.002 0.000 1.121 23 G CA 0.479 45.580 45.100 0.001 0.000 0.758 23 G HN 0.141 nan 8.290 nan 0.000 0.559 24 I N 1.108 121.679 120.570 0.002 0.000 3.444 24 I HA 0.181 4.351 4.170 0.000 0.000 0.287 24 I C 2.299 178.418 176.117 0.004 0.000 1.302 24 I CA 0.548 61.850 61.300 0.003 0.000 1.368 24 I CB 0.386 38.387 38.000 0.001 0.000 1.048 24 I HN 0.178 nan 8.210 nan 0.000 0.487 25 A N 0.341 123.163 122.820 0.004 0.000 2.503 25 A HA 0.242 4.562 4.320 0.000 0.000 0.263 25 A C 0.968 178.557 177.584 0.008 0.000 1.258 25 A CA -0.541 51.499 52.037 0.006 0.000 0.936 25 A CB -0.333 18.669 19.000 0.004 0.000 1.070 25 A HN 0.342 nan 8.150 nan 0.000 0.522 26 R N -0.388 120.117 120.500 0.008 0.000 2.774 26 R HA 0.586 4.926 4.340 0.000 0.000 0.269 26 R C 0.358 176.667 176.300 0.015 0.000 1.068 26 R CA 0.106 56.212 56.100 0.010 0.000 1.180 26 R CB 0.318 30.622 30.300 0.008 0.000 1.077 26 R HN 0.124 nan 8.270 nan 0.000 0.513 27 A N 2.338 125.169 122.820 0.017 0.000 2.488 27 A HA 0.140 4.460 4.320 0.000 0.000 0.249 27 A C -0.203 177.396 177.584 0.026 0.000 1.083 27 A CA -0.431 51.622 52.037 0.026 0.000 0.768 27 A CB 0.200 19.215 19.000 0.025 0.000 1.017 27 A HN 0.545 nan 8.150 nan 0.000 0.496 28 K N 1.678 122.099 120.400 0.035 0.000 2.202 28 K HA 0.420 4.740 4.320 0.000 0.000 0.264 28 K C 0.058 176.675 176.600 0.027 0.000 1.010 28 K CA 0.058 56.364 56.287 0.032 0.000 0.940 28 K CB 0.998 33.524 32.500 0.043 0.000 0.983 28 K HN 0.628 nan 8.250 nan 0.000 0.475 29 S N 0.169 115.880 115.700 0.019 0.000 2.621 29 S HA 0.581 5.051 4.470 0.000 0.000 0.302 29 S C -0.582 174.024 174.600 0.010 0.000 1.093 29 S CA -0.874 57.332 58.200 0.010 0.000 1.017 29 S CB 1.797 65.001 63.200 0.006 0.000 1.077 29 S HN 0.249 nan 8.310 nan 0.000 0.517 30 V N 1.969 121.885 119.914 0.002 0.000 2.604 30 V HA 0.588 4.708 4.120 0.000 0.000 0.305 30 V C -0.681 175.433 176.094 0.034 0.000 1.043 30 V CA -0.646 61.663 62.300 0.015 0.000 0.888 30 V CB 1.782 33.591 31.823 -0.022 0.000 0.995 30 V HN 0.635 nan 8.190 nan 0.000 0.429 31 V N 3.212 123.161 119.914 0.058 0.000 2.540 31 V HA 0.862 4.982 4.120 0.000 0.000 0.302 31 V C 0.074 176.218 176.094 0.084 0.000 1.035 31 V CA -0.383 61.950 62.300 0.055 0.000 0.873 31 V CB 1.954 33.784 31.823 0.013 0.000 0.992 31 V HN 1.044 nan 8.190 nan 0.000 0.428 32 A N 6.727 129.586 122.820 0.066 0.000 2.319 32 A HA 0.922 5.242 4.320 0.000 0.000 0.310 32 A C -0.926 176.640 177.584 -0.029 0.000 1.152 32 A CA -0.475 51.538 52.037 -0.040 0.000 0.783 32 A CB 0.966 19.968 19.000 0.003 0.000 1.184 32 A HN 1.073 nan 8.150 nan 0.000 0.474 33 L N 0.381 121.573 121.223 -0.052 0.000 2.409 33 L HA 0.998 5.338 4.340 0.000 0.000 0.262 33 L C -0.087 176.869 176.870 0.145 0.000 0.992 33 L CA -1.042 53.852 54.840 0.091 0.000 0.817 33 L CB 2.066 44.237 42.059 0.187 0.000 1.350 33 L HN 0.673 nan 8.230 nan 0.000 0.411 34 A N 2.180 125.143 122.820 0.238 0.000 2.401 34 A HA 0.635 4.955 4.320 0.000 0.000 0.259 34 A C -0.739 177.069 177.584 0.374 0.000 1.103 34 A CA -0.082 52.106 52.037 0.252 0.000 0.789 34 A CB 0.033 19.152 19.000 0.199 0.000 1.035 34 A HN 0.934 nan 8.150 nan 0.000 0.491 35 Y N -1.179 119.164 120.300 0.072 0.000 2.965 35 Y HA 0.686 5.236 4.550 0.000 0.000 0.310 35 Y C 1.177 177.084 175.900 0.012 0.000 1.480 35 Y CA -0.367 57.750 58.100 0.028 0.000 1.094 35 Y CB 0.664 39.127 38.460 0.005 0.000 1.377 35 Y HN 0.610 nan 8.280 nan 0.000 0.514 36 A N 0.694 123.436 122.820 -0.129 0.000 1.858 36 A HA 0.040 4.360 4.320 0.000 0.000 0.216 36 A C 1.900 179.217 177.584 -0.446 0.000 1.190 36 A CA 1.851 53.763 52.037 -0.208 0.000 0.617 36 A CB -1.725 17.256 19.000 -0.033 0.000 0.827 36 A HN 1.149 nan 8.150 nan 0.000 0.443 37 G N -2.204 106.063 108.800 -0.888 0.000 3.026 37 G HA2 0.443 4.403 3.960 0.000 0.000 0.208 37 G HA3 0.443 4.403 3.960 0.000 0.000 0.208 37 G C 0.763 175.218 174.900 -0.742 0.000 1.169 37 G CA 0.788 45.483 45.100 -0.675 0.000 0.788 37 G HN 1.485 nan 8.290 nan 0.000 0.533 38 G N -1.356 106.889 108.800 -0.926 0.000 2.113 38 G HA2 0.098 4.058 3.960 0.000 0.000 0.082 38 G HA3 0.098 4.058 3.960 0.000 0.000 0.082 38 G C -1.257 173.538 174.900 -0.175 0.000 1.155 38 G CA -0.011 44.854 45.100 -0.392 0.000 1.241 38 G HN 0.655 nan 8.290 nan 0.000 0.453 39 V N 0.979 120.932 119.914 0.065 0.000 2.638 39 V HA 0.731 4.851 4.120 0.000 0.000 0.306 39 V C -0.794 175.331 176.094 0.051 0.000 1.052 39 V CA -0.523 61.811 62.300 0.056 0.000 0.885 39 V CB 1.563 33.299 31.823 -0.145 0.000 0.999 39 V HN 1.006 nan 8.190 nan 0.000 0.424 40 L N 5.096 126.287 121.223 -0.054 0.000 2.322 40 L HA 0.738 5.078 4.340 0.000 0.000 0.281 40 L C -1.386 175.311 176.870 -0.289 0.000 1.014 40 L CA 0.162 54.910 54.840 -0.153 0.000 0.815 40 L CB 1.311 43.236 42.059 -0.224 0.000 1.247 40 L HN 0.456 nan 8.230 nan 0.000 0.421 41 F N 4.823 124.796 119.950 0.037 0.000 2.426 41 F HA 0.647 5.174 4.527 -0.000 0.000 0.348 41 F C -0.319 175.489 175.800 0.014 0.000 1.124 41 F CA -0.686 57.339 58.000 0.041 0.000 1.008 41 F CB 1.973 41.021 39.000 0.081 0.000 1.139 41 F HN 0.124 nan 8.300 nan 0.000 0.452 42 V N 3.062 123.081 119.914 0.176 0.000 2.483 42 V HA 0.868 4.988 4.120 0.000 0.000 0.297 42 V C -0.442 175.703 176.094 0.085 0.000 1.027 42 V CA -0.829 61.529 62.300 0.097 0.000 0.855 42 V CB 1.409 33.254 31.823 0.036 0.000 0.995 42 V HN 0.879 nan 8.190 nan 0.000 0.424 43 A N 3.452 126.316 122.820 0.074 0.000 2.435 43 A HA 0.796 5.116 4.320 0.000 0.000 0.304 43 A C -0.475 177.137 177.584 0.046 0.000 1.064 43 A CA -0.737 51.334 52.037 0.055 0.000 0.727 43 A CB 1.225 20.259 19.000 0.056 0.000 1.284 43 A HN 0.812 nan 8.150 nan 0.000 0.415 44 E N 1.816 122.039 120.200 0.039 0.000 2.052 44 E HA 0.240 4.590 4.350 0.000 0.000 0.283 44 E C -0.968 175.660 176.600 0.046 0.000 1.071 44 E CA -0.232 56.189 56.400 0.035 0.000 0.851 44 E CB 0.532 30.248 29.700 0.026 0.000 1.066 44 E HN 0.421 nan 8.360 nan 0.000 0.396 45 N N 4.170 122.898 118.700 0.047 0.000 2.558 45 N HA 0.166 4.906 4.740 0.000 0.000 0.285 45 N C -2.145 173.386 175.510 0.036 0.000 1.112 45 N CA -2.101 50.981 53.050 0.054 0.000 0.857 45 N CB 1.526 40.060 38.487 0.077 0.000 1.376 45 N HN 0.120 nan 8.380 nan 0.000 0.526 46 P HA -0.056 nan 4.420 nan 0.000 0.217 46 P C 0.366 177.669 177.300 0.005 0.000 1.151 46 P CA 0.598 63.705 63.100 0.012 0.000 0.828 46 P CB 0.261 31.965 31.700 0.005 0.000 0.788 47 S N 0.701 116.400 115.700 -0.001 0.000 2.505 47 S HA 0.111 4.581 4.470 0.000 0.000 0.276 47 S C 1.606 176.203 174.600 -0.004 0.000 1.274 47 S CA -0.712 57.476 58.200 -0.019 0.000 1.053 47 S CB 0.450 63.614 63.200 -0.060 0.000 0.919 47 S HN 0.070 nan 8.310 nan 0.000 0.490 48 R N 3.582 124.079 120.500 -0.005 0.000 2.075 48 R HA -0.065 4.275 4.340 0.000 0.000 0.232 48 R C 2.100 178.406 176.300 0.010 0.000 1.126 48 R CA 1.744 57.850 56.100 0.011 0.000 0.963 48 R CB -1.287 29.017 30.300 0.008 0.000 0.858 48 R HN 0.731 nan 8.270 nan 0.000 0.435 49 S N 1.628 117.316 115.700 -0.020 0.000 2.368 49 S HA 0.004 4.474 4.470 0.000 0.000 0.224 49 S C 1.249 175.822 174.600 -0.046 0.000 1.029 49 S CA 0.386 58.568 58.200 -0.031 0.000 0.988 49 S CB -0.389 62.776 63.200 -0.058 0.000 0.838 49 S HN 0.205 nan 8.310 nan 0.000 0.462 50 L N 1.971 123.114 121.223 -0.133 0.000 2.264 50 L HA 0.489 4.829 4.340 0.000 0.000 0.289 50 L C -0.296 176.644 176.870 0.117 0.000 1.044 50 L CA -0.359 54.337 54.840 -0.240 0.000 0.807 50 L CB 1.168 42.725 42.059 -0.836 0.000 1.192 50 L HN 0.224 nan 8.230 nan 0.000 0.425 51 Q N 2.119 122.162 119.800 0.404 0.000 2.316 51 Q HA 0.285 4.625 4.340 0.000 0.000 0.264 51 Q C 0.065 176.388 176.000 0.539 0.000 0.987 51 Q CA -0.512 55.524 55.803 0.388 0.000 0.852 51 Q CB 2.459 31.353 28.738 0.260 0.000 1.287 51 Q HN 0.420 nan 8.270 nan 0.000 0.448 52 K N 1.508 122.125 120.400 0.361 0.000 2.379 52 K HA 0.244 4.564 4.320 0.000 0.000 0.194 52 K C -0.054 176.569 176.600 0.039 0.000 1.031 52 K CA 0.476 56.869 56.287 0.176 0.000 1.037 52 K CB 0.578 33.112 32.500 0.057 0.000 0.824 52 K HN 0.455 nan 8.250 nan 0.000 0.516 53 I N 0.115 120.753 120.570 0.112 0.000 2.509 53 I HA 0.227 4.397 4.170 0.000 0.000 0.293 53 I C -0.474 175.712 176.117 0.115 0.000 1.020 53 I CA -0.729 60.595 61.300 0.039 0.000 1.088 53 I CB 2.135 40.154 38.000 0.033 0.000 1.267 53 I HN -0.152 nan 8.210 nan 0.000 0.430 54 S N 3.772 119.481 115.700 0.015 0.000 2.588 54 S HA 0.284 4.754 4.470 0.000 0.000 0.269 54 S C -1.394 172.833 174.600 -0.623 0.000 1.157 54 S CA -0.740 57.300 58.200 -0.268 0.000 0.824 54 S CB 1.773 64.891 63.200 -0.137 0.000 1.126 54 S HN 0.681 nan 8.310 nan 0.000 0.464 55 E N 1.995 121.575 120.200 -1.035 0.000 2.289 55 E HA 0.348 4.698 4.350 0.000 0.000 0.278 55 E C 0.252 176.709 176.600 -0.238 0.000 1.032 55 E CA -0.304 55.657 56.400 -0.732 0.000 0.854 55 E CB 0.598 29.889 29.700 -0.681 0.000 1.046 55 E HN 0.640 nan 8.360 nan 0.000 0.409 56 L N 3.900 125.106 121.223 -0.029 0.000 2.347 56 L HA 0.223 4.563 4.340 0.000 0.000 0.196 56 L C 0.177 177.178 176.870 0.218 0.000 1.072 56 L CA 0.197 55.088 54.840 0.085 0.000 0.817 56 L CB 0.281 42.443 42.059 0.172 0.000 1.029 56 L HN 0.596 nan 8.230 nan 0.000 0.478 57 Y N -0.908 119.417 120.300 0.041 0.000 2.840 57 Y HA 0.125 4.675 4.550 -0.000 0.000 0.324 57 Y C 0.445 176.388 175.900 0.072 0.000 1.378 57 Y CA -1.139 56.994 58.100 0.054 0.000 1.077 57 Y CB 0.669 39.172 38.460 0.073 0.000 1.361 57 Y HN -0.069 nan 8.280 nan 0.000 0.459 58 D N 0.267 120.579 120.400 -0.146 0.000 2.268 58 D HA -0.220 4.420 4.640 0.000 0.000 0.189 58 D C 1.188 177.521 176.300 0.055 0.000 1.010 58 D CA 1.993 55.955 54.000 -0.063 0.000 0.862 58 D CB 0.125 40.902 40.800 -0.039 0.000 0.943 58 D HN 0.377 nan 8.370 nan 0.000 0.451 59 R N -0.437 120.116 120.500 0.088 0.000 2.437 59 R HA 0.234 4.574 4.340 0.000 0.000 0.257 59 R C -0.316 176.077 176.300 0.155 0.000 0.927 59 R CA -0.014 56.116 56.100 0.049 0.000 1.078 59 R CB 1.244 31.444 30.300 -0.166 0.000 1.161 59 R HN 0.063 nan 8.270 nan 0.000 0.529 60 V N 0.572 120.620 119.914 0.223 0.000 2.417 60 V HA 0.635 4.755 4.120 0.000 0.000 0.291 60 V C 0.521 176.791 176.094 0.294 0.000 1.024 60 V CA -0.886 61.572 62.300 0.264 0.000 0.861 60 V CB 1.713 33.689 31.823 0.255 0.000 0.985 60 V HN 0.224 nan 8.190 nan 0.000 0.436 61 G N 2.526 111.550 108.800 0.374 0.000 2.511 61 G HA2 0.744 4.704 3.960 0.000 0.000 0.318 61 G HA3 0.744 4.704 3.960 0.000 0.000 0.318 61 G C -1.733 173.358 174.900 0.318 0.000 1.210 61 G CA -0.536 44.787 45.100 0.371 0.000 0.969 61 G HN 0.526 nan 8.290 nan 0.000 0.484 62 F N 0.430 120.307 119.950 -0.123 0.000 2.576 62 F HA 0.764 5.291 4.527 0.000 0.000 0.313 62 F C -0.270 175.296 175.800 -0.390 0.000 1.078 62 F CA -0.694 57.218 58.000 -0.146 0.000 0.921 62 F CB 2.317 41.269 39.000 -0.080 0.000 1.232 62 F HN 0.775 nan 8.300 nan 0.000 0.459 63 A N 3.593 125.891 122.820 -0.870 0.000 2.517 63 A HA 0.935 5.255 4.320 0.000 0.000 0.297 63 A C -1.846 175.141 177.584 -0.995 0.000 1.050 63 A CA -0.083 51.535 52.037 -0.700 0.000 0.694 63 A CB 1.205 20.028 19.000 -0.295 0.000 1.277 63 A HN 1.604 nan 8.150 nan 0.000 0.400 64 A N 0.386 122.682 122.820 -0.873 0.000 2.566 64 A HA 1.041 5.361 4.320 0.000 0.000 0.292 64 A C -0.463 176.627 177.584 -0.823 0.000 1.112 64 A CA -0.086 51.383 52.037 -0.948 0.000 0.707 64 A CB 1.475 19.741 19.000 -1.223 0.000 1.302 64 A HN 2.623 nan 8.150 nan 0.000 0.409 65 A N -0.402 122.090 122.820 -0.546 0.000 2.486 65 A HA 1.001 5.321 4.320 0.000 0.000 0.300 65 A C 0.275 177.877 177.584 0.030 0.000 1.048 65 A CA 0.320 52.226 52.037 -0.218 0.000 0.696 65 A CB 1.157 20.095 19.000 -0.105 0.000 1.278 65 A HN 2.875 nan 8.150 nan 0.000 0.405 66 G N 0.638 109.588 108.800 0.250 0.000 2.250 66 G HA2 0.116 4.076 3.960 0.000 0.000 0.196 66 G HA3 0.116 4.076 3.960 0.000 0.000 0.196 66 G C -0.488 174.624 174.900 0.355 0.000 1.308 66 G CA -0.233 45.036 45.100 0.282 0.000 1.207 66 G HN 0.906 nan 8.290 nan 0.000 0.505 67 K N 0.639 121.153 120.400 0.190 0.000 2.316 67 K HA 0.486 4.806 4.320 0.000 0.000 0.289 67 K C 1.235 177.653 176.600 -0.304 0.000 1.070 67 K CA -0.301 55.985 56.287 -0.001 0.000 0.928 67 K CB 0.240 32.706 32.500 -0.056 0.000 1.039 67 K HN 0.420 nan 8.250 nan 0.000 0.480 68 F N 5.054 124.641 119.950 -0.605 0.000 2.027 68 F HA -0.385 4.142 4.527 0.000 0.000 0.297 68 F C 1.622 176.922 175.800 -0.834 0.000 1.129 68 F CA 2.746 60.067 58.000 -1.132 0.000 1.195 68 F CB -0.403 38.263 39.000 -0.555 0.000 0.960 68 F HN 0.844 nan 8.300 nan 0.000 0.485 69 N N -0.566 117.934 118.700 -0.333 0.000 2.258 69 N HA -0.237 4.503 4.740 0.000 0.000 0.187 69 N C 1.440 176.718 175.510 -0.387 0.000 1.012 69 N CA 1.895 54.763 53.050 -0.303 0.000 0.870 69 N CB -0.640 37.778 38.487 -0.115 0.000 0.977 69 N HN 0.564 nan 8.380 nan 0.000 0.434 70 E N -0.270 119.669 120.200 -0.435 0.000 2.060 70 E HA -0.073 4.277 4.350 0.000 0.000 0.189 70 E C 1.525 178.044 176.600 -0.134 0.000 0.974 70 E CA 1.065 57.208 56.400 -0.427 0.000 0.808 70 E CB -0.180 29.134 29.700 -0.642 0.000 0.768 70 E HN 0.667 nan 8.360 nan 0.000 0.453 71 F N 0.788 120.655 119.950 -0.139 0.000 2.456 71 F HA 0.105 4.632 4.527 -0.000 0.000 0.298 71 F C 1.562 177.288 175.800 -0.123 0.000 1.104 71 F CA 0.775 58.755 58.000 -0.034 0.000 1.435 71 F CB -0.498 38.521 39.000 0.033 0.000 1.078 71 F HN -0.134 nan 8.300 nan 0.000 0.546 72 D N 0.366 120.552 120.400 -0.357 0.000 2.183 72 D HA -0.173 4.468 4.640 0.000 0.000 0.203 72 D C 2.067 178.244 176.300 -0.205 0.000 0.969 72 D CA 1.017 54.773 54.000 -0.406 0.000 0.842 72 D CB -0.305 39.939 40.800 -0.927 0.000 0.957 72 D HN 0.200 nan 8.370 nan 0.000 0.484 73 N N -0.193 118.420 118.700 -0.146 0.000 2.120 73 N HA -0.128 4.612 4.740 0.000 0.000 0.188 73 N C 1.569 177.107 175.510 0.047 0.000 1.024 73 N CA 0.632 53.667 53.050 -0.025 0.000 0.852 73 N CB -0.053 38.457 38.487 0.038 0.000 1.003 73 N HN 0.189 nan 8.380 nan 0.000 0.424 74 L N 1.700 122.988 121.223 0.110 0.000 2.093 74 L HA -0.028 4.312 4.340 0.000 0.000 0.208 74 L C 2.508 179.424 176.870 0.076 0.000 1.085 74 L CA 1.147 56.094 54.840 0.179 0.000 0.755 74 L CB -0.952 41.227 42.059 0.200 0.000 0.904 74 L HN 0.148 nan 8.230 nan 0.000 0.435 75 R N -0.414 119.957 120.500 -0.214 0.000 2.073 75 R HA -0.138 4.202 4.340 0.000 0.000 0.234 75 R C 2.381 178.516 176.300 -0.275 0.000 1.134 75 R CA 1.352 57.067 56.100 -0.642 0.000 0.952 75 R CB -0.040 29.834 30.300 -0.711 0.000 0.850 75 R HN 0.281 nan 8.270 nan 0.000 0.433 76 R N -0.677 119.734 120.500 -0.148 0.000 2.092 76 R HA -0.052 4.288 4.340 0.000 0.000 0.231 76 R C 2.390 178.680 176.300 -0.016 0.000 1.119 76 R CA 1.236 57.292 56.100 -0.073 0.000 0.970 76 R CB -0.489 29.780 30.300 -0.052 0.000 0.864 76 R HN 0.378 nan 8.270 nan 0.000 0.440 77 G N 0.519 109.332 108.800 0.022 0.000 2.418 77 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 77 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 77 G C 1.506 176.437 174.900 0.052 0.000 1.158 77 G CA 0.837 45.970 45.100 0.055 0.000 0.771 77 G HN 0.450 nan 8.290 nan 0.000 0.545 78 G N 0.889 109.718 108.800 0.047 0.000 2.402 78 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 78 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 78 G C 1.769 176.704 174.900 0.059 0.000 1.162 78 G CA 0.689 45.774 45.100 -0.025 0.000 0.777 78 G HN 0.432 nan 8.290 nan 0.000 0.539 79 I N 0.314 120.900 120.570 0.028 0.000 2.286 79 I HA -0.189 3.981 4.170 0.000 0.000 0.248 79 I C 2.831 178.988 176.117 0.066 0.000 1.115 79 I CA 1.465 62.792 61.300 0.045 0.000 1.392 79 I CB -0.083 37.913 38.000 -0.006 0.000 1.065 79 I HN 0.224 nan 8.210 nan 0.000 0.418 80 Q N 0.987 120.820 119.800 0.056 0.000 2.084 80 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 80 Q C 2.079 178.119 176.000 0.067 0.000 0.978 80 Q CA 1.957 57.790 55.803 0.051 0.000 0.844 80 Q CB -0.540 28.226 28.738 0.047 0.000 0.898 80 Q HN 0.495 nan 8.270 nan 0.000 0.426 81 F N 0.215 120.131 119.950 -0.058 0.000 2.134 81 F HA -0.049 4.478 4.527 0.000 0.000 0.299 81 F C 1.922 177.666 175.800 -0.094 0.000 1.097 81 F CA 1.599 59.552 58.000 -0.078 0.000 1.264 81 F CB -0.594 38.331 39.000 -0.124 0.000 1.001 81 F HN 0.165 nan 8.300 nan 0.000 0.479 82 A N 0.011 122.824 122.820 -0.013 0.000 1.902 82 A HA -0.177 4.143 4.320 0.000 0.000 0.217 82 A C 1.908 179.330 177.584 -0.270 0.000 1.181 82 A CA 1.982 53.875 52.037 -0.240 0.000 0.623 82 A CB -1.021 17.909 19.000 -0.117 0.000 0.818 82 A HN 0.438 nan 8.150 nan 0.000 0.443 83 D N -0.861 119.544 120.400 0.008 0.000 2.117 83 D HA -0.071 4.569 4.640 0.000 0.000 0.198 83 D C 2.001 178.318 176.300 0.027 0.000 0.982 83 D CA 1.723 55.805 54.000 0.136 0.000 0.828 83 D CB -0.560 40.310 40.800 0.116 0.000 0.967 83 D HN 0.357 nan 8.370 nan 0.000 0.464 84 T N 0.676 115.185 114.554 -0.075 0.000 2.777 84 T HA -0.092 4.258 4.350 0.000 0.000 0.266 84 T C 1.904 176.527 174.700 -0.129 0.000 1.040 84 T CA 0.765 62.811 62.100 -0.089 0.000 1.141 84 T CB 0.152 68.946 68.868 -0.123 0.000 0.868 84 T HN 0.004 nan 8.240 nan 0.000 0.444 85 R N 0.657 120.974 120.500 -0.305 0.000 2.081 85 R HA 0.028 4.368 4.340 0.000 0.000 0.235 85 R C 2.746 179.009 176.300 -0.061 0.000 1.131 85 R CA 1.409 57.363 56.100 -0.245 0.000 0.960 85 R CB -1.297 28.697 30.300 -0.510 0.000 0.856 85 R HN 0.486 nan 8.270 nan 0.000 0.436 86 G N -0.452 108.285 108.800 -0.106 0.000 2.418 86 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 86 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 86 G C 1.445 176.424 174.900 0.132 0.000 1.158 86 G CA 0.513 45.645 45.100 0.053 0.000 0.771 86 G HN 0.331 nan 8.290 nan 0.000 0.545 87 Y N 1.851 122.148 120.300 -0.004 0.000 2.200 87 Y HA 0.111 4.660 4.550 -0.000 0.000 0.290 87 Y C 2.913 178.749 175.900 -0.107 0.000 1.137 87 Y CA 1.099 59.180 58.100 -0.031 0.000 1.163 87 Y CB -0.248 38.191 38.460 -0.035 0.000 0.988 87 Y HN 0.242 nan 8.280 nan 0.000 0.518 88 A N -1.199 121.535 122.820 -0.143 0.000 1.930 88 A HA -0.068 4.252 4.320 0.000 0.000 0.217 88 A C 0.954 178.118 177.584 -0.701 0.000 1.175 88 A CA 1.652 53.415 52.037 -0.456 0.000 0.627 88 A CB -0.660 18.016 19.000 -0.539 0.000 0.815 88 A HN 0.539 nan 8.150 nan 0.000 0.443 89 Y N -0.509 119.732 120.300 -0.098 0.000 2.518 89 Y HA 0.325 4.875 4.550 0.000 0.000 0.150 89 Y C 0.156 176.015 175.900 -0.069 0.000 1.318 89 Y CA -0.380 57.670 58.100 -0.084 0.000 1.605 89 Y CB 0.141 38.556 38.460 -0.076 0.000 1.099 89 Y HN 0.310 nan 8.280 nan 0.000 0.380 90 D N -0.723 119.771 120.400 0.157 0.000 2.531 90 D HA 0.304 4.944 4.640 0.000 0.000 0.244 90 D C 0.087 176.462 176.300 0.126 0.000 1.090 90 D CA -0.677 53.380 54.000 0.094 0.000 0.989 90 D CB 1.861 42.702 40.800 0.068 0.000 1.433 90 D HN 0.211 nan 8.370 nan 0.000 0.492 91 R N -0.323 120.279 120.500 0.170 0.000 2.159 91 R HA -0.060 4.280 4.340 0.000 0.000 0.237 91 R C 1.792 178.254 176.300 0.270 0.000 1.131 91 R CA 0.997 57.281 56.100 0.306 0.000 0.982 91 R CB -0.058 30.428 30.300 0.309 0.000 0.868 91 R HN 0.300 nan 8.270 nan 0.000 0.453 92 R N 0.246 120.832 120.500 0.143 0.000 2.313 92 R HA -0.047 4.293 4.340 0.000 0.000 0.199 92 R C 1.049 177.388 176.300 0.066 0.000 0.958 92 R CA 0.518 56.681 56.100 0.106 0.000 1.047 92 R CB 0.019 30.304 30.300 -0.026 0.000 0.955 92 R HN 0.182 nan 8.270 nan 0.000 0.481 93 D N 0.474 120.893 120.400 0.032 0.000 2.183 93 D HA -0.081 4.559 4.640 0.000 0.000 0.203 93 D C 0.095 176.363 176.300 -0.054 0.000 0.969 93 D CA 0.587 54.565 54.000 -0.037 0.000 0.842 93 D CB 0.360 41.127 40.800 -0.055 0.000 0.957 93 D HN -0.146 nan 8.370 nan 0.000 0.484 94 V N 1.906 121.767 119.914 -0.088 0.000 2.397 94 V HA 0.266 4.386 4.120 0.000 0.000 0.262 94 V C 0.658 176.765 176.094 0.021 0.000 1.047 94 V CA 0.234 62.444 62.300 -0.150 0.000 1.003 94 V CB 0.044 31.521 31.823 -0.578 0.000 1.037 94 V HN 0.324 nan 8.190 nan 0.000 0.480 95 T N 1.429 116.004 114.554 0.034 0.000 2.930 95 T HA 0.587 4.937 4.350 0.000 0.000 0.290 95 T C 1.282 176.017 174.700 0.058 0.000 1.052 95 T CA 0.018 62.165 62.100 0.078 0.000 1.017 95 T CB 1.957 70.864 68.868 0.064 0.000 1.137 95 T HN 0.516 nan 8.240 nan 0.000 0.511 96 G N 0.342 109.201 108.800 0.098 0.000 2.422 96 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 96 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 96 G C 1.456 176.263 174.900 -0.155 0.000 1.146 96 G CA 0.592 45.749 45.100 0.096 0.000 0.769 96 G HN 0.831 nan 8.290 nan 0.000 0.547 97 R N 0.263 120.625 120.500 -0.229 0.000 2.092 97 R HA -0.061 4.279 4.340 0.000 0.000 0.231 97 R C 2.487 178.608 176.300 -0.297 0.000 1.119 97 R CA 1.689 57.498 56.100 -0.485 0.000 0.970 97 R CB -0.402 29.765 30.300 -0.222 0.000 0.864 97 R HN 0.528 nan 8.270 nan 0.000 0.440 98 Q N 0.536 120.248 119.800 -0.148 0.000 2.079 98 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 98 Q C 2.209 178.120 176.000 -0.148 0.000 0.974 98 Q CA 1.344 57.089 55.803 -0.097 0.000 0.840 98 Q CB -0.046 28.687 28.738 -0.008 0.000 0.898 98 Q HN 0.422 nan 8.270 nan 0.000 0.430 99 L N 0.372 121.516 121.223 -0.132 0.000 2.093 99 L HA -0.142 4.198 4.340 0.000 0.000 0.208 99 L C 2.601 179.312 176.870 -0.265 0.000 1.085 99 L CA 1.016 55.716 54.840 -0.232 0.000 0.755 99 L CB -0.506 41.505 42.059 -0.080 0.000 0.904 99 L HN 0.300 nan 8.230 nan 0.000 0.435 100 A N -0.008 122.717 122.820 -0.158 0.000 1.902 100 A HA -0.217 4.103 4.320 0.000 0.000 0.217 100 A C 2.044 179.567 177.584 -0.101 0.000 1.181 100 A CA 1.870 53.863 52.037 -0.074 0.000 0.623 100 A CB -0.539 18.296 19.000 -0.275 0.000 0.818 100 A HN 0.415 nan 8.150 nan 0.000 0.443 101 N N -0.109 118.479 118.700 -0.186 0.000 2.166 101 N HA -0.112 4.628 4.740 0.000 0.000 0.186 101 N C 1.690 177.090 175.510 -0.183 0.000 1.019 101 N CA 1.364 54.320 53.050 -0.157 0.000 0.856 101 N CB -0.610 37.786 38.487 -0.151 0.000 0.993 101 N HN 0.232 nan 8.380 nan 0.000 0.426 102 V N 0.463 120.186 119.914 -0.318 0.000 2.343 102 V HA -0.231 3.889 4.120 0.000 0.000 0.247 102 V C 1.631 177.551 176.094 -0.289 0.000 1.051 102 V CA 1.472 63.501 62.300 -0.452 0.000 1.036 102 V CB -0.466 30.794 31.823 -0.939 0.000 0.654 102 V HN 0.208 nan 8.190 nan 0.000 0.451 103 Y N 0.555 120.751 120.300 -0.173 0.000 2.181 103 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 103 Y C 2.505 178.354 175.900 -0.084 0.000 1.146 103 Y CA 1.105 59.151 58.100 -0.090 0.000 1.164 103 Y CB -1.277 37.172 38.460 -0.019 0.000 0.982 103 Y HN 0.284 nan 8.280 nan 0.000 0.515 104 A N -0.390 122.468 122.820 0.064 0.000 1.902 104 A HA -0.261 4.059 4.320 0.000 0.000 0.217 104 A C 2.252 179.813 177.584 -0.039 0.000 1.181 104 A CA 1.825 53.858 52.037 -0.007 0.000 0.623 104 A CB -0.785 18.194 19.000 -0.035 0.000 0.818 104 A HN 0.525 nan 8.150 nan 0.000 0.443 105 Q N -0.908 118.859 119.800 -0.056 0.000 2.079 105 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 105 Q C 2.045 178.013 176.000 -0.053 0.000 0.974 105 Q CA 1.991 57.756 55.803 -0.063 0.000 0.840 105 Q CB -0.201 28.486 28.738 -0.085 0.000 0.898 105 Q HN 0.635 nan 8.270 nan 0.000 0.430 106 T N 1.189 115.716 114.554 -0.046 0.000 2.777 106 T HA -0.121 4.229 4.350 0.000 0.000 0.266 106 T C 1.673 176.333 174.700 -0.066 0.000 1.040 106 T CA 0.781 62.854 62.100 -0.045 0.000 1.141 106 T CB -0.114 68.748 68.868 -0.010 0.000 0.868 106 T HN 0.118 nan 8.240 nan 0.000 0.444 107 L N 1.289 122.486 121.223 -0.043 0.000 2.046 107 L HA 0.103 4.443 4.340 0.000 0.000 0.208 107 L C 2.771 179.617 176.870 -0.040 0.000 1.077 107 L CA 1.600 56.404 54.840 -0.061 0.000 0.747 107 L CB -1.489 40.552 42.059 -0.030 0.000 0.896 107 L HN 0.361 nan 8.230 nan 0.000 0.432 108 G N -2.109 106.660 108.800 -0.051 0.000 2.418 108 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 108 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 108 G C 1.555 176.483 174.900 0.047 0.000 1.158 108 G CA 1.234 46.319 45.100 -0.025 0.000 0.771 108 G HN 0.373 nan 8.290 nan 0.000 0.545 109 T N 1.209 115.764 114.554 0.001 0.000 2.777 109 T HA -0.018 4.333 4.350 0.000 0.000 0.266 109 T C 2.373 177.074 174.700 0.002 0.000 1.040 109 T CA 0.813 62.912 62.100 -0.000 0.000 1.141 109 T CB -0.131 68.721 68.868 -0.026 0.000 0.868 109 T HN 0.221 nan 8.240 nan 0.000 0.444 110 I N 0.220 120.769 120.570 -0.036 0.000 2.286 110 I HA -0.131 4.039 4.170 0.000 0.000 0.248 110 I C 2.094 178.235 176.117 0.039 0.000 1.115 110 I CA 1.215 62.474 61.300 -0.067 0.000 1.392 110 I CB -0.304 37.536 38.000 -0.267 0.000 1.065 110 I HN 0.162 nan 8.210 nan 0.000 0.418 111 F N 1.443 121.353 119.950 -0.066 0.000 2.102 111 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 111 F C 2.548 178.339 175.800 -0.016 0.000 1.105 111 F CA 2.021 60.007 58.000 -0.023 0.000 1.239 111 F CB -0.494 38.471 39.000 -0.059 0.000 0.991 111 F HN -0.073 nan 8.300 nan 0.000 0.474 112 T N -0.500 114.105 114.554 0.086 0.000 2.770 112 T HA -0.131 4.219 4.350 0.000 0.000 0.263 112 T C 1.692 176.362 174.700 -0.050 0.000 1.039 112 T CA 1.570 63.661 62.100 -0.015 0.000 1.142 112 T CB -0.187 68.709 68.868 0.046 0.000 0.868 112 T HN 0.125 nan 8.240 nan 0.000 0.435 113 E N 1.188 121.375 120.200 -0.023 0.000 2.028 113 E HA 0.032 4.382 4.350 0.000 0.000 0.191 113 E C 1.083 177.666 176.600 -0.029 0.000 0.988 113 E CA 0.872 57.258 56.400 -0.023 0.000 0.799 113 E CB -0.005 29.687 29.700 -0.014 0.000 0.755 113 E HN 0.521 nan 8.360 nan 0.000 0.447 114 Q N -0.700 119.085 119.800 -0.025 0.000 2.340 114 Q HA 0.279 4.619 4.340 0.000 0.000 0.249 114 Q C 0.849 176.823 176.000 -0.044 0.000 0.957 114 Q CA 0.080 55.877 55.803 -0.011 0.000 0.882 114 Q CB 1.392 30.148 28.738 0.030 0.000 1.235 114 Q HN 0.255 nan 8.270 nan 0.000 0.439 115 A N 3.016 125.818 122.820 -0.030 0.000 1.902 115 A HA -0.147 4.173 4.320 0.000 0.000 0.217 115 A C 0.871 178.422 177.584 -0.055 0.000 1.181 115 A CA 1.436 53.443 52.037 -0.049 0.000 0.623 115 A CB -0.018 18.967 19.000 -0.025 0.000 0.818 115 A HN 0.592 nan 8.150 nan 0.000 0.443 116 K N 0.405 120.803 120.400 -0.003 0.000 2.235 116 K HA 0.534 4.854 4.320 0.000 0.000 0.266 116 K C -3.245 173.419 176.600 0.106 0.000 0.980 116 K CA -2.133 54.176 56.287 0.038 0.000 0.849 116 K CB 1.509 34.044 32.500 0.058 0.000 1.098 116 K HN -0.036 nan 8.250 nan 0.000 0.445 117 P HA 0.110 nan 4.420 nan 0.000 0.277 117 P C -1.082 176.461 177.300 0.405 0.000 1.240 117 P CA -0.363 62.930 63.100 0.321 0.000 0.798 117 P CB 0.256 32.280 31.700 0.539 0.000 0.979 118 Y N 0.898 121.314 120.300 0.194 0.000 2.610 118 Y HA 0.003 4.553 4.550 -0.000 0.000 0.332 118 Y C 1.227 177.223 175.900 0.160 0.000 1.201 118 Y CA 0.162 58.350 58.100 0.147 0.000 1.465 118 Y CB -0.176 38.364 38.460 0.134 0.000 1.283 118 Y HN 0.396 nan 8.280 nan 0.000 0.563 119 E N 3.043 123.356 120.200 0.188 0.000 2.028 119 E HA 0.369 4.719 4.350 0.000 0.000 0.275 119 E C -0.887 175.796 176.600 0.138 0.000 1.171 119 E CA -0.337 56.135 56.400 0.121 0.000 1.186 119 E CB 0.078 29.811 29.700 0.055 0.000 1.256 119 E HN 0.400 nan 8.360 nan 0.000 0.474 120 V N -1.411 118.615 119.914 0.186 0.000 3.159 120 V HA 0.600 4.720 4.120 0.000 0.000 0.308 120 V C -0.716 175.442 176.094 0.106 0.000 1.190 120 V CA -1.077 61.327 62.300 0.174 0.000 1.037 120 V CB 2.422 34.390 31.823 0.241 0.000 1.060 120 V HN 0.292 nan 8.190 nan 0.000 0.437 121 E N 1.113 121.322 120.200 0.015 0.000 2.274 121 E HA 0.652 5.002 4.350 0.000 0.000 0.269 121 E C -2.126 174.376 176.600 -0.163 0.000 0.891 121 E CA -0.650 55.728 56.400 -0.036 0.000 0.784 121 E CB 2.011 31.692 29.700 -0.032 0.000 1.225 121 E HN 0.677 nan 8.360 nan 0.000 0.412 122 L N 2.719 123.835 121.223 -0.178 0.000 2.330 122 L HA 0.551 4.891 4.340 0.000 0.000 0.271 122 L C -0.784 175.942 176.870 -0.239 0.000 1.013 122 L CA -0.872 53.763 54.840 -0.341 0.000 0.816 122 L CB 1.712 43.544 42.059 -0.378 0.000 1.287 122 L HN 0.659 nan 8.230 nan 0.000 0.435 123 C N 2.784 121.892 119.300 -0.320 0.000 2.397 123 C HA 0.818 5.278 4.460 0.000 0.000 0.325 123 C C -0.748 174.244 174.990 0.003 0.000 1.201 123 C CA -0.497 58.471 59.018 -0.084 0.000 1.377 123 C CB 0.761 28.505 27.740 0.006 0.000 2.038 123 C HN 0.519 nan 8.230 nan 0.000 0.457 124 V N 5.874 125.902 119.914 0.190 0.000 2.384 124 V HA 0.805 4.925 4.120 0.000 0.000 0.287 124 V C 0.470 176.788 176.094 0.374 0.000 1.020 124 V CA -0.031 62.458 62.300 0.315 0.000 0.850 124 V CB 1.380 33.410 31.823 0.345 0.000 0.987 124 V HN 1.123 nan 8.190 nan 0.000 0.436 125 A N 4.322 127.384 122.820 0.403 0.000 2.365 125 A HA 0.888 5.208 4.320 0.000 0.000 0.318 125 A C -0.641 177.130 177.584 0.312 0.000 1.091 125 A CA -0.595 51.647 52.037 0.341 0.000 0.763 125 A CB 1.625 20.828 19.000 0.339 0.000 1.248 125 A HN 0.793 nan 8.150 nan 0.000 0.442 126 E N 1.063 121.400 120.200 0.229 0.000 2.292 126 E HA 0.578 4.928 4.350 0.000 0.000 0.272 126 E C -1.205 175.463 176.600 0.114 0.000 0.881 126 E CA -0.662 55.850 56.400 0.187 0.000 0.754 126 E CB 2.103 31.924 29.700 0.201 0.000 1.201 126 E HN 0.768 nan 8.360 nan 0.000 0.425 127 V N 0.294 120.257 119.914 0.082 0.000 3.096 127 V HA 0.908 5.028 4.120 0.000 0.000 0.319 127 V C 0.256 176.355 176.094 0.007 0.000 1.103 127 V CA -0.672 61.650 62.300 0.037 0.000 1.016 127 V CB 1.202 33.041 31.823 0.027 0.000 1.090 127 V HN 0.815 nan 8.190 nan 0.000 0.449 128 A N 0.902 123.732 122.820 0.017 0.000 2.406 128 A HA 0.378 4.698 4.320 0.000 0.000 0.243 128 A C 0.396 177.993 177.584 0.021 0.000 1.082 128 A CA -0.265 51.802 52.037 0.049 0.000 0.786 128 A CB -0.397 18.637 19.000 0.057 0.000 1.029 128 A HN 1.005 nan 8.150 nan 0.000 0.495 129 H N -0.669 118.454 119.070 0.088 0.000 2.679 129 H HA 0.057 4.613 4.556 0.000 0.000 0.369 129 H C -0.467 174.943 175.328 0.138 0.000 1.178 129 H CA 0.449 56.568 56.048 0.118 0.000 1.419 129 H CB 0.352 30.178 29.762 0.107 0.000 1.458 129 H HN 0.665 nan 8.280 nan 0.000 0.605 130 Y N 0.621 121.007 120.300 0.144 0.000 2.805 130 Y HA -0.023 4.527 4.550 -0.000 0.000 0.331 130 Y C 1.389 177.334 175.900 0.074 0.000 1.241 130 Y CA 1.272 59.422 58.100 0.083 0.000 1.546 130 Y CB -0.154 38.348 38.460 0.069 0.000 1.248 130 Y HN 0.968 nan 8.280 nan 0.000 0.559 131 G N 3.775 112.313 108.800 -0.436 0.000 2.155 131 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 131 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 131 G C 0.110 174.928 174.900 -0.136 0.000 0.983 131 G CA 0.356 45.225 45.100 -0.385 0.000 0.676 131 G HN 0.677 nan 8.290 nan 0.000 0.528 132 E N -0.374 119.800 120.200 -0.043 0.000 2.227 132 E HA 0.620 4.970 4.350 0.000 0.000 0.268 132 E C -0.315 176.284 176.600 -0.001 0.000 0.990 132 E CA -0.311 56.093 56.400 0.007 0.000 0.856 132 E CB 1.280 31.028 29.700 0.080 0.000 1.159 132 E HN 0.058 nan 8.360 nan 0.000 0.401 133 T N 2.973 117.528 114.554 0.002 0.000 2.842 133 T HA 0.378 4.728 4.350 0.000 0.000 0.308 133 T C -1.221 173.486 174.700 0.012 0.000 1.041 133 T CA -0.482 61.616 62.100 -0.003 0.000 0.964 133 T CB 0.075 68.934 68.868 -0.014 0.000 0.972 133 T HN 0.349 nan 8.240 nan 0.000 0.460 134 K N 4.134 124.543 120.400 0.016 0.000 2.557 134 K HA 0.371 4.691 4.320 0.000 0.000 0.257 134 K C -0.649 175.959 176.600 0.013 0.000 0.933 134 K CA -0.821 55.480 56.287 0.024 0.000 0.820 134 K CB 1.609 34.139 32.500 0.050 0.000 1.330 134 K HN 0.539 nan 8.250 nan 0.000 0.432 135 R N 3.059 123.563 120.500 0.007 0.000 2.491 135 R HA 0.173 4.513 4.340 0.000 0.000 0.283 135 R C -2.230 174.068 176.300 -0.004 0.000 1.072 135 R CA -1.485 54.614 56.100 -0.002 0.000 1.048 135 R CB 0.205 30.501 30.300 -0.006 0.000 0.983 135 R HN 0.356 nan 8.270 nan 0.000 0.450 136 P HA -0.052 nan 4.420 nan 0.000 0.267 136 P C -0.997 176.278 177.300 -0.041 0.000 1.200 136 P CA 0.391 63.485 63.100 -0.009 0.000 0.772 136 P CB 0.564 32.257 31.700 -0.012 0.000 0.855 137 E N 1.831 122.013 120.200 -0.030 0.000 2.176 137 E HA 0.457 4.807 4.350 0.000 0.000 0.267 137 E C -0.829 175.657 176.600 -0.189 0.000 0.893 137 E CA -0.597 55.719 56.400 -0.139 0.000 0.761 137 E CB 1.320 31.011 29.700 -0.015 0.000 1.133 137 E HN 0.301 nan 8.360 nan 0.000 0.409 138 L N 3.480 124.469 121.223 -0.390 0.000 2.333 138 L HA 0.480 4.820 4.340 0.000 0.000 0.280 138 L C -1.234 175.345 176.870 -0.484 0.000 1.004 138 L CA -0.870 53.806 54.840 -0.272 0.000 0.820 138 L CB 0.809 42.762 42.059 -0.176 0.000 1.247 138 L HN 0.519 nan 8.230 nan 0.000 0.416 139 Y N 2.027 122.340 120.300 0.022 0.000 2.376 139 Y HA 0.535 5.085 4.550 0.000 0.000 0.340 139 Y C -0.082 175.819 175.900 0.002 0.000 0.965 139 Y CA -0.686 57.420 58.100 0.010 0.000 1.078 139 Y CB 1.927 40.409 38.460 0.036 0.000 1.193 139 Y HN 0.446 nan 8.280 nan 0.000 0.452 140 R N 3.709 124.274 120.500 0.108 0.000 2.310 140 R HA 0.682 5.022 4.340 0.000 0.000 0.324 140 R C -1.840 174.487 176.300 0.045 0.000 0.955 140 R CA -0.617 55.508 56.100 0.042 0.000 0.830 140 R CB 0.471 30.770 30.300 -0.001 0.000 1.154 140 R HN 0.694 nan 8.270 nan 0.000 0.458 141 I N 3.680 124.263 120.570 0.021 0.000 2.378 141 I HA 0.279 4.449 4.170 0.000 0.000 0.291 141 I C 0.660 176.778 176.117 0.002 0.000 0.992 141 I CA -0.423 60.885 61.300 0.013 0.000 1.154 141 I CB 1.970 39.988 38.000 0.030 0.000 1.315 141 I HN 0.638 nan 8.210 nan 0.000 0.448 142 T N 1.458 116.013 114.554 0.002 0.000 2.897 142 T HA 0.326 4.676 4.350 0.000 0.000 0.278 142 T C 1.230 175.953 174.700 0.038 0.000 0.981 142 T CA -0.312 61.828 62.100 0.067 0.000 0.973 142 T CB 0.563 69.498 68.868 0.111 0.000 1.092 142 T HN 0.646 nan 8.240 nan 0.000 0.543 143 Y N 0.513 120.778 120.300 -0.059 0.000 2.207 143 Y HA -0.080 4.470 4.550 0.000 0.000 0.287 143 Y C 1.827 177.603 175.900 -0.206 0.000 1.156 143 Y CA 1.379 59.458 58.100 -0.035 0.000 1.182 143 Y CB -0.803 37.686 38.460 0.048 0.000 0.979 143 Y HN 0.629 nan 8.280 nan 0.000 0.521 144 D N -0.229 119.373 120.400 -1.330 0.000 2.349 144 D HA 0.086 4.726 4.640 0.000 0.000 0.224 144 D C 1.742 177.622 176.300 -0.701 0.000 1.029 144 D CA 0.788 53.896 54.000 -1.487 0.000 0.879 144 D CB -0.062 39.793 40.800 -1.575 0.000 0.906 144 D HN 0.634 nan 8.370 nan 0.000 0.528 145 G N -0.259 108.299 108.800 -0.404 0.000 2.157 145 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 145 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 145 G C 0.207 175.006 174.900 -0.167 0.000 0.982 145 G CA 0.142 45.115 45.100 -0.212 0.000 0.650 145 G HN 0.400 nan 8.290 nan 0.000 0.527 146 S N -0.040 115.540 115.700 -0.200 0.000 2.564 146 S HA 0.589 5.059 4.470 0.000 0.000 0.278 146 S C 0.252 174.815 174.600 -0.061 0.000 1.333 146 S CA 0.187 58.311 58.200 -0.126 0.000 1.048 146 S CB 1.559 64.679 63.200 -0.134 0.000 0.900 146 S HN 0.841 nan 8.310 nan 0.000 0.505 147 I N 1.984 122.535 120.570 -0.030 0.000 2.465 147 I HA 0.715 4.885 4.170 0.000 0.000 0.291 147 I C -0.739 175.396 176.117 0.031 0.000 1.014 147 I CA -0.816 60.494 61.300 0.017 0.000 1.093 147 I CB 1.266 39.283 38.000 0.028 0.000 1.267 147 I HN 0.637 nan 8.210 nan 0.000 0.431 148 A N 5.815 128.662 122.820 0.044 0.000 2.304 148 A HA 0.406 4.726 4.320 0.000 0.000 0.314 148 A C -1.093 176.495 177.584 0.006 0.000 1.187 148 A CA -0.590 51.453 52.037 0.011 0.000 0.810 148 A CB 0.900 19.886 19.000 -0.023 0.000 1.183 148 A HN 0.727 nan 8.150 nan 0.000 0.487 149 D N 2.607 122.994 120.400 -0.021 0.000 2.339 149 D HA 0.220 4.860 4.640 0.000 0.000 0.241 149 D C -0.582 175.587 176.300 -0.220 0.000 1.183 149 D CA 0.235 54.155 54.000 -0.133 0.000 0.859 149 D CB 0.737 41.504 40.800 -0.055 0.000 1.067 149 D HN 0.431 nan 8.370 nan 0.000 0.484 150 E N 4.950 124.966 120.200 -0.306 0.000 2.158 150 E HA 0.212 4.562 4.350 0.000 0.000 0.271 150 E C -1.548 174.820 176.600 -0.388 0.000 0.911 150 E CA -1.739 54.463 56.400 -0.331 0.000 0.767 150 E CB 2.113 31.622 29.700 -0.318 0.000 1.120 150 E HN 0.355 nan 8.360 nan 0.000 0.405 151 P HA -0.094 nan 4.420 nan 0.000 0.216 151 P C 0.590 177.527 177.300 -0.605 0.000 1.153 151 P CA 1.484 64.244 63.100 -0.567 0.000 0.844 151 P CB 0.466 31.705 31.700 -0.768 0.000 0.787 152 H N -1.701 117.176 119.070 -0.322 0.000 2.426 152 H HA 0.289 4.845 4.556 0.000 0.000 0.286 152 H C 0.534 175.676 175.328 -0.311 0.000 0.990 152 H CA -0.018 55.835 56.048 -0.324 0.000 1.237 152 H CB 0.106 29.552 29.762 -0.527 0.000 1.466 152 H HN 0.158 nan 8.280 nan 0.000 0.525 153 F N -1.422 118.380 119.950 -0.246 0.000 2.668 153 F HA 0.675 5.202 4.527 0.000 0.000 0.309 153 F C -1.712 174.002 175.800 -0.142 0.000 1.117 153 F CA -1.575 56.298 58.000 -0.212 0.000 0.951 153 F CB 1.282 40.113 39.000 -0.282 0.000 1.323 153 F HN -0.310 nan 8.300 nan 0.000 0.451 154 V N 2.332 122.317 119.914 0.119 0.000 2.638 154 V HA 0.688 4.808 4.120 0.000 0.000 0.306 154 V C -0.980 175.184 176.094 0.117 0.000 1.052 154 V CA -0.791 61.546 62.300 0.062 0.000 0.885 154 V CB 1.908 33.736 31.823 0.008 0.000 0.999 154 V HN 0.791 nan 8.190 nan 0.000 0.424 155 V N 6.055 126.033 119.914 0.106 0.000 2.495 155 V HA 0.645 4.765 4.120 0.000 0.000 0.298 155 V C -0.202 175.910 176.094 0.031 0.000 1.031 155 V CA -0.365 61.978 62.300 0.073 0.000 0.871 155 V CB 1.740 33.613 31.823 0.084 0.000 0.988 155 V HN 0.864 nan 8.190 nan 0.000 0.432 156 M N 2.683 122.288 119.600 0.009 0.000 2.531 156 M HA 0.783 5.263 4.480 0.000 0.000 0.286 156 M C 0.122 176.413 176.300 -0.015 0.000 1.232 156 M CA -0.310 54.981 55.300 -0.014 0.000 0.877 156 M CB 2.583 35.152 32.600 -0.051 0.000 1.726 156 M HN 0.964 nan 8.290 nan 0.000 0.463 157 G N 0.667 109.459 108.800 -0.013 0.000 2.705 157 G HA2 0.306 4.266 3.960 0.000 0.000 0.686 157 G HA3 0.306 4.266 3.960 0.000 0.000 0.686 157 G C 0.142 175.045 174.900 0.005 0.000 1.285 157 G CA -0.201 44.898 45.100 -0.002 0.000 0.800 157 G HN 1.590 nan 8.290 nan 0.000 0.611 158 G N -0.023 108.782 108.800 0.010 0.000 2.651 158 G HA2 0.024 3.985 3.960 0.000 0.000 0.315 158 G HA3 0.024 3.985 3.960 0.000 0.000 0.315 158 G C 0.634 175.536 174.900 0.003 0.000 1.258 158 G CA 1.259 46.364 45.100 0.008 0.000 1.002 158 G HN 2.155 nan 8.290 nan 0.000 0.551 159 T N 1.301 115.858 114.554 0.004 0.000 3.145 159 T HA 0.512 4.862 4.350 0.000 0.000 0.362 159 T C 1.736 176.439 174.700 0.005 0.000 1.340 159 T CA 0.962 63.064 62.100 0.003 0.000 1.069 159 T CB 0.636 69.505 68.868 0.002 0.000 1.129 159 T HN 1.096 nan 8.240 nan 0.000 0.585 160 T N 0.711 115.270 114.554 0.008 0.000 2.788 160 T HA -0.143 4.207 4.350 0.000 0.000 0.268 160 T C 1.613 176.326 174.700 0.021 0.000 1.044 160 T CA 1.061 63.170 62.100 0.016 0.000 1.139 160 T CB -0.108 68.772 68.868 0.021 0.000 0.867 160 T HN 0.387 nan 8.240 nan 0.000 0.454 161 E N 2.333 122.544 120.200 0.018 0.000 2.058 161 E HA 0.000 4.350 4.350 0.000 0.000 0.194 161 E C -0.314 176.294 176.600 0.014 0.000 0.997 161 E CA 1.498 57.910 56.400 0.021 0.000 0.801 161 E CB -1.326 28.384 29.700 0.017 0.000 0.746 161 E HN 0.476 nan 8.360 nan 0.000 0.450 162 P HA -0.102 nan 4.420 nan 0.000 0.216 162 P C 1.157 178.449 177.300 -0.014 0.000 1.153 162 P CA 1.077 64.175 63.100 -0.004 0.000 0.848 162 P CB 0.019 31.716 31.700 -0.005 0.000 0.787 163 I N -0.627 119.935 120.570 -0.014 0.000 2.208 163 I HA -0.249 3.921 4.170 0.000 0.000 0.245 163 I C 2.260 178.339 176.117 -0.063 0.000 1.097 163 I CA 1.701 62.980 61.300 -0.035 0.000 1.363 163 I CB -1.171 36.813 38.000 -0.027 0.000 1.051 163 I HN -0.080 nan 8.210 nan 0.000 0.413 164 A N 1.306 124.117 122.820 -0.015 0.000 1.902 164 A HA -0.202 4.118 4.320 0.000 0.000 0.217 164 A C 2.086 179.663 177.584 -0.010 0.000 1.181 164 A CA 1.823 53.873 52.037 0.022 0.000 0.623 164 A CB -0.632 18.448 19.000 0.133 0.000 0.818 164 A HN 0.409 nan 8.150 nan 0.000 0.443 165 N N 0.482 119.183 118.700 0.001 0.000 2.120 165 N HA -0.097 4.643 4.740 0.000 0.000 0.188 165 N C 1.901 177.388 175.510 -0.039 0.000 1.024 165 N CA 1.567 54.618 53.050 0.001 0.000 0.852 165 N CB -0.609 37.881 38.487 0.006 0.000 1.003 165 N HN 0.461 nan 8.380 nan 0.000 0.424 166 A N 1.316 124.098 122.820 -0.063 0.000 1.902 166 A HA -0.066 4.254 4.320 0.000 0.000 0.217 166 A C 2.395 179.899 177.584 -0.133 0.000 1.181 166 A CA 0.935 52.925 52.037 -0.078 0.000 0.623 166 A CB -0.763 18.194 19.000 -0.072 0.000 0.818 166 A HN 0.219 nan 8.150 nan 0.000 0.443 167 L N -0.889 120.182 121.223 -0.254 0.000 2.046 167 L HA -0.200 4.140 4.340 0.000 0.000 0.208 167 L C 2.671 179.320 176.870 -0.368 0.000 1.077 167 L CA 1.892 56.455 54.840 -0.461 0.000 0.747 167 L CB -0.410 41.037 42.059 -1.020 0.000 0.896 167 L HN 0.455 nan 8.230 nan 0.000 0.432 168 K N 0.211 120.488 120.400 -0.205 0.000 2.057 168 K HA -0.257 4.063 4.320 0.000 0.000 0.207 168 K C 2.040 178.666 176.600 0.044 0.000 1.049 168 K CA 1.659 57.984 56.287 0.063 0.000 0.931 168 K CB 0.032 32.621 32.500 0.149 0.000 0.714 168 K HN 0.250 nan 8.250 nan 0.000 0.440 169 E N -0.446 119.753 120.200 -0.001 0.000 2.106 169 E HA -0.123 4.227 4.350 0.000 0.000 0.192 169 E C 1.241 177.841 176.600 0.001 0.000 0.984 169 E CA 1.111 57.513 56.400 0.004 0.000 0.806 169 E CB 0.090 29.785 29.700 -0.009 0.000 0.750 169 E HN 0.129 nan 8.360 nan 0.000 0.458 170 S N -0.821 114.870 115.700 -0.015 0.000 2.568 170 S HA 0.051 4.521 4.470 0.000 0.000 0.232 170 S C -0.409 174.199 174.600 0.013 0.000 0.975 170 S CA -0.634 57.559 58.200 -0.013 0.000 0.949 170 S CB -0.016 63.163 63.200 -0.034 0.000 0.829 170 S HN 0.289 nan 8.310 nan 0.000 0.479 171 Y N 2.422 122.662 120.300 -0.101 0.000 2.309 171 Y HA 0.592 5.142 4.550 -0.000 0.000 0.327 171 Y C 0.039 175.898 175.900 -0.068 0.000 1.172 171 Y CA -0.646 57.402 58.100 -0.087 0.000 1.280 171 Y CB 0.801 39.220 38.460 -0.070 0.000 1.234 171 Y HN 0.233 nan 8.280 nan 0.000 0.512 172 A N 4.994 127.360 122.820 -0.757 0.000 2.356 172 A HA 0.418 4.738 4.320 0.000 0.000 0.323 172 A C 0.633 177.696 177.584 -0.867 0.000 1.119 172 A CA -0.652 51.036 52.037 -0.582 0.000 0.790 172 A CB 0.954 19.751 19.000 -0.338 0.000 1.273 172 A HN 0.858 nan 8.150 nan 0.000 0.452 173 E N 0.608 120.564 120.200 -0.406 0.000 2.106 173 E HA -0.116 4.234 4.350 0.000 0.000 0.192 173 E C -0.244 176.284 176.600 -0.120 0.000 0.984 173 E CA 1.306 57.584 56.400 -0.204 0.000 0.806 173 E CB 0.077 29.745 29.700 -0.053 0.000 0.750 173 E HN 0.643 nan 8.360 nan 0.000 0.458 174 N N -0.422 118.204 118.700 -0.122 0.000 2.687 174 N HA 0.234 4.974 4.740 0.000 0.000 0.275 174 N C -1.224 174.262 175.510 -0.040 0.000 1.789 174 N CA -0.032 52.987 53.050 -0.052 0.000 0.806 174 N CB 1.311 39.779 38.487 -0.032 0.000 1.256 174 N HN 0.050 nan 8.380 nan 0.000 0.500 175 A N -0.060 122.728 122.820 -0.054 0.000 2.366 175 A HA 0.513 4.833 4.320 0.000 0.000 0.249 175 A C 0.839 178.480 177.584 0.095 0.000 1.084 175 A CA -0.167 51.855 52.037 -0.024 0.000 0.794 175 A CB 0.450 19.398 19.000 -0.087 0.000 1.034 175 A HN 0.334 nan 8.150 nan 0.000 0.491 176 S N -0.560 115.175 115.700 0.058 0.000 2.624 176 S HA 0.224 4.694 4.470 0.000 0.000 0.263 176 S C 1.236 175.863 174.600 0.046 0.000 1.287 176 S CA -0.118 58.141 58.200 0.098 0.000 0.990 176 S CB 0.362 63.583 63.200 0.035 0.000 0.950 176 S HN 1.028 nan 8.310 nan 0.000 0.561 177 L N 3.135 124.371 121.223 0.021 0.000 2.046 177 L HA -0.009 4.331 4.340 0.000 0.000 0.208 177 L C 2.374 179.126 176.870 -0.197 0.000 1.077 177 L CA 2.492 57.177 54.840 -0.258 0.000 0.747 177 L CB -1.484 40.506 42.059 -0.115 0.000 0.896 177 L HN 0.900 nan 8.230 nan 0.000 0.432 178 T N -0.879 113.621 114.554 -0.090 0.000 2.777 178 T HA -0.130 4.220 4.350 0.000 0.000 0.266 178 T C 1.487 176.143 174.700 -0.073 0.000 1.040 178 T CA 1.394 63.451 62.100 -0.071 0.000 1.141 178 T CB -0.397 68.448 68.868 -0.039 0.000 0.868 178 T HN 0.371 nan 8.240 nan 0.000 0.444 179 D N 1.604 121.964 120.400 -0.066 0.000 2.097 179 D HA 0.053 4.693 4.640 0.000 0.000 0.197 179 D C 2.446 178.700 176.300 -0.078 0.000 0.984 179 D CA 1.231 55.194 54.000 -0.062 0.000 0.826 179 D CB -0.540 40.229 40.800 -0.052 0.000 0.973 179 D HN 0.416 nan 8.370 nan 0.000 0.460 180 A N 0.775 123.532 122.820 -0.105 0.000 1.972 180 A HA -0.118 4.202 4.320 0.000 0.000 0.219 180 A C 2.140 179.656 177.584 -0.114 0.000 1.169 180 A CA 0.846 52.818 52.037 -0.108 0.000 0.635 180 A CB -0.590 18.311 19.000 -0.165 0.000 0.810 180 A HN 0.212 nan 8.150 nan 0.000 0.446 181 L N -0.274 120.864 121.223 -0.142 0.000 2.056 181 L HA -0.071 4.269 4.340 0.000 0.000 0.207 181 L C 2.410 179.238 176.870 -0.070 0.000 1.078 181 L CA 1.800 56.574 54.840 -0.110 0.000 0.749 181 L CB -0.516 41.476 42.059 -0.112 0.000 0.901 181 L HN 0.324 nan 8.230 nan 0.000 0.433 182 R N -0.651 119.811 120.500 -0.064 0.000 2.075 182 R HA -0.059 4.281 4.340 0.000 0.000 0.232 182 R C 2.293 178.566 176.300 -0.046 0.000 1.126 182 R CA 1.723 57.794 56.100 -0.049 0.000 0.963 182 R CB -0.420 29.854 30.300 -0.044 0.000 0.858 182 R HN 0.388 nan 8.270 nan 0.000 0.435 183 I N 0.448 120.989 120.570 -0.049 0.000 2.361 183 I HA -0.255 3.915 4.170 0.000 0.000 0.251 183 I C 2.461 178.546 176.117 -0.052 0.000 1.133 183 I CA 1.174 62.447 61.300 -0.045 0.000 1.413 183 I CB -0.230 37.752 38.000 -0.030 0.000 1.073 183 I HN 0.203 nan 8.210 nan 0.000 0.424 184 A N 0.084 122.875 122.820 -0.050 0.000 1.898 184 A HA -0.063 4.258 4.320 0.000 0.000 0.214 184 A C 2.346 179.904 177.584 -0.043 0.000 1.183 184 A CA 1.011 53.017 52.037 -0.051 0.000 0.622 184 A CB -0.713 18.262 19.000 -0.042 0.000 0.824 184 A HN 0.193 nan 8.150 nan 0.000 0.444 185 V N 0.022 119.914 119.914 -0.037 0.000 2.515 185 V HA -0.187 3.933 4.120 0.000 0.000 0.250 185 V C 2.947 179.023 176.094 -0.029 0.000 1.058 185 V CA 1.746 64.029 62.300 -0.028 0.000 1.064 185 V CB -1.036 30.771 31.823 -0.026 0.000 0.675 185 V HN 0.583 nan 8.190 nan 0.000 0.461 186 A N 0.000 122.799 122.820 -0.036 0.000 1.929 186 A HA 0.045 4.365 4.320 0.000 0.000 0.216 186 A C 2.359 179.919 177.584 -0.041 0.000 1.176 186 A CA 1.629 53.645 52.037 -0.035 0.000 0.628 186 A CB -0.550 18.428 19.000 -0.037 0.000 0.816 186 A HN 0.533 nan 8.150 nan 0.000 0.444 187 A N -0.775 122.012 122.820 -0.054 0.000 2.014 187 A HA 0.152 4.472 4.320 0.000 0.000 0.218 187 A C 2.047 179.601 177.584 -0.050 0.000 1.163 187 A CA 1.082 53.078 52.037 -0.068 0.000 0.652 187 A CB -0.402 18.532 19.000 -0.110 0.000 0.808 187 A HN 0.440 nan 8.150 nan 0.000 0.449 188 L N -1.173 120.027 121.223 -0.037 0.000 2.240 188 L HA -0.016 4.324 4.340 0.000 0.000 0.211 188 L C 2.654 179.514 176.870 -0.017 0.000 1.106 188 L CA 0.552 55.379 54.840 -0.023 0.000 0.793 188 L CB -0.167 41.883 42.059 -0.015 0.000 0.927 188 L HN 0.293 nan 8.230 nan 0.000 0.446 189 R N -0.468 120.021 120.500 -0.019 0.000 2.189 189 R HA -0.019 4.321 4.340 0.000 0.000 0.218 189 R C 2.076 178.367 176.300 -0.014 0.000 1.074 189 R CA 1.007 57.098 56.100 -0.015 0.000 0.991 189 R CB -0.202 30.089 30.300 -0.015 0.000 0.883 189 R HN 0.291 nan 8.270 nan 0.000 0.457 190 A N 0.593 123.401 122.820 -0.019 0.000 2.168 190 A HA 0.018 4.338 4.320 0.000 0.000 0.215 190 A C 1.536 179.113 177.584 -0.013 0.000 1.152 190 A CA 1.022 53.049 52.037 -0.018 0.000 0.716 190 A CB -0.115 18.871 19.000 -0.025 0.000 0.794 190 A HN 0.309 nan 8.150 nan 0.000 0.465 191 G N 0.422 109.215 108.800 -0.012 0.000 3.741 191 G HA2 0.415 4.375 3.960 0.000 0.000 0.263 191 G HA3 0.415 4.375 3.960 0.000 0.000 0.263 191 G C 0.223 175.120 174.900 -0.004 0.000 1.175 191 G CA 0.624 45.719 45.100 -0.007 0.000 1.642 191 G HN 0.659 nan 8.290 nan 0.000 0.644 206 A N 0.291 123.115 122.820 0.006 0.000 2.178 206 A HA 0.353 4.673 4.320 0.000 0.000 0.211 206 A C 1.894 179.485 177.584 0.010 0.000 1.157 206 A CA 1.572 53.614 52.037 0.008 0.000 0.780 206 A CB 0.063 19.066 19.000 0.005 0.000 0.828 206 A HN 0.756 nan 8.150 nan 0.000 0.476 207 S N -0.832 114.874 115.700 0.011 0.000 2.568 207 S HA 0.478 4.948 4.470 0.000 0.000 0.232 207 S C 0.055 174.667 174.600 0.020 0.000 0.975 207 S CA -0.374 57.834 58.200 0.014 0.000 0.949 207 S CB -0.382 62.825 63.200 0.010 0.000 0.829 207 S HN 0.341 nan 8.310 nan 0.000 0.479 208 L N 1.537 122.773 121.223 0.021 0.000 2.342 208 L HA 0.620 4.960 4.340 0.000 0.000 0.271 208 L C -0.332 176.561 176.870 0.039 0.000 1.008 208 L CA -0.587 54.270 54.840 0.028 0.000 0.818 208 L CB 2.053 44.123 42.059 0.019 0.000 1.296 208 L HN 0.150 nan 8.230 nan 0.000 0.427 209 E N 1.941 122.172 120.200 0.052 0.000 2.155 209 E HA 0.556 4.907 4.350 0.000 0.000 0.264 209 E C -1.761 174.884 176.600 0.075 0.000 0.886 209 E CA -0.493 55.948 56.400 0.070 0.000 0.752 209 E CB 1.943 31.696 29.700 0.089 0.000 1.133 209 E HN 0.290 nan 8.360 nan 0.000 0.414 210 V N 2.232 122.185 119.914 0.065 0.000 2.823 210 V HA 0.925 5.045 4.120 0.000 0.000 0.312 210 V C -0.506 175.616 176.094 0.046 0.000 1.072 210 V CA -0.567 61.769 62.300 0.060 0.000 0.937 210 V CB 1.657 33.493 31.823 0.021 0.000 1.013 210 V HN 0.824 nan 8.190 nan 0.000 0.430 211 A N 2.696 125.554 122.820 0.063 0.000 2.608 211 A HA 0.932 5.252 4.320 0.000 0.000 0.292 211 A C -1.205 176.402 177.584 0.038 0.000 1.066 211 A CA -0.259 51.743 52.037 -0.058 0.000 0.676 211 A CB 1.905 20.803 19.000 -0.170 0.000 1.277 211 A HN 1.724 nan 8.150 nan 0.000 0.413 212 V N -1.634 118.215 119.914 -0.108 0.000 3.102 212 V HA 0.825 4.945 4.120 0.000 0.000 0.312 212 V C -0.794 175.332 176.094 0.054 0.000 1.135 212 V CA -0.911 61.423 62.300 0.056 0.000 1.022 212 V CB 1.872 33.759 31.823 0.107 0.000 1.056 212 V HN 0.843 nan 8.190 nan 0.000 0.436 213 L N 1.978 123.311 121.223 0.183 0.000 2.301 213 L HA 0.513 4.853 4.340 0.000 0.000 0.278 213 L C -0.938 176.007 176.870 0.126 0.000 1.022 213 L CA -0.172 54.789 54.840 0.202 0.000 0.854 213 L CB 1.260 43.472 42.059 0.255 0.000 1.226 213 L HN 0.797 nan 8.230 nan 0.000 0.429 214 D N 2.402 122.861 120.400 0.099 0.000 2.347 214 D HA 0.301 4.941 4.640 0.000 0.000 0.235 214 D C 0.864 177.200 176.300 0.060 0.000 1.149 214 D CA -0.092 53.951 54.000 0.072 0.000 0.850 214 D CB 2.046 42.891 40.800 0.075 0.000 1.061 214 D HN 0.550 nan 8.370 nan 0.000 0.487 215 A N 4.450 127.283 122.820 0.022 0.000 1.972 215 A HA -0.202 4.118 4.320 0.000 0.000 0.219 215 A C 1.962 179.621 177.584 0.126 0.000 1.169 215 A CA 1.010 53.073 52.037 0.043 0.000 0.635 215 A CB -0.483 18.508 19.000 -0.016 0.000 0.810 215 A HN 0.764 nan 8.150 nan 0.000 0.446 216 N N -0.364 118.406 118.700 0.116 0.000 2.223 216 N HA -0.103 4.637 4.740 0.000 0.000 0.185 216 N C 0.396 176.047 175.510 0.234 0.000 1.016 216 N CA 0.220 53.393 53.050 0.204 0.000 0.863 216 N CB -0.025 38.537 38.487 0.125 0.000 0.983 216 N HN 0.472 nan 8.380 nan 0.000 0.429 217 R N 0.737 121.300 120.500 0.105 0.000 2.590 217 R HA 0.035 4.375 4.340 0.000 0.000 0.274 217 R C -1.599 174.645 176.300 -0.093 0.000 1.061 217 R CA -1.280 54.816 56.100 -0.008 0.000 1.081 217 R CB 0.464 30.771 30.300 0.011 0.000 0.984 217 R HN 0.156 nan 8.270 nan 0.000 0.448 218 P HA -0.135 nan 4.420 nan 0.000 0.215 218 P C 0.792 178.024 177.300 -0.115 0.000 1.157 218 P CA 1.396 64.219 63.100 -0.461 0.000 0.863 218 P CB 0.259 31.692 31.700 -0.444 0.000 0.787 219 R N -1.880 118.585 120.500 -0.059 0.000 2.342 219 R HA 0.221 4.561 4.340 0.000 0.000 0.179 219 R C 0.306 176.610 176.300 0.007 0.000 0.989 219 R CA -0.037 56.065 56.100 0.002 0.000 1.125 219 R CB 0.570 30.863 30.300 -0.011 0.000 1.211 219 R HN -0.083 nan 8.270 nan 0.000 0.568 220 R N 0.997 121.498 120.500 0.001 0.000 2.205 220 R HA 0.287 4.627 4.340 0.000 0.000 0.342 220 R C 0.490 176.836 176.300 0.076 0.000 1.058 220 R CA 0.115 56.233 56.100 0.031 0.000 0.904 220 R CB 1.578 31.896 30.300 0.030 0.000 1.089 220 R HN 0.320 nan 8.270 nan 0.000 0.471 221 A N 4.554 127.436 122.820 0.103 0.000 1.930 221 A HA -0.138 4.182 4.320 0.000 0.000 0.217 221 A C 0.659 178.348 177.584 0.175 0.000 1.175 221 A CA 0.625 52.738 52.037 0.126 0.000 0.627 221 A CB -0.178 18.897 19.000 0.125 0.000 0.815 221 A HN 0.651 nan 8.150 nan 0.000 0.443 222 F N 0.868 120.874 119.950 0.093 0.000 2.578 222 F HA 0.357 4.884 4.527 -0.000 0.000 0.381 222 F C 0.674 176.530 175.800 0.093 0.000 1.069 222 F CA 0.293 58.363 58.000 0.117 0.000 1.231 222 F CB 0.297 39.361 39.000 0.106 0.000 1.086 222 F HN 0.273 nan 8.300 nan 0.000 0.564 223 R N 6.451 126.663 120.500 -0.479 0.000 2.548 223 R HA 0.425 4.765 4.340 0.000 0.000 0.280 223 R C -1.304 174.743 176.300 -0.421 0.000 1.061 223 R CA -0.837 55.099 56.100 -0.274 0.000 0.915 223 R CB 1.179 31.424 30.300 -0.090 0.000 1.210 223 R HN 0.739 nan 8.270 nan 0.000 0.442 224 R N 3.955 124.334 120.500 -0.203 0.000 2.410 224 R HA 0.397 4.737 4.340 0.000 0.000 0.288 224 R C -0.304 175.966 176.300 -0.051 0.000 1.051 224 R CA -0.432 55.601 56.100 -0.113 0.000 1.021 224 R CB 1.107 31.430 30.300 0.039 0.000 1.032 224 R HN 0.489 nan 8.270 nan 0.000 0.481 225 I N 1.802 122.349 120.570 -0.037 0.000 2.359 225 I HA 0.170 4.340 4.170 0.000 0.000 0.284 225 I C 0.228 176.345 176.117 0.000 0.000 1.018 225 I CA -0.125 61.164 61.300 -0.019 0.000 1.173 225 I CB 1.765 39.747 38.000 -0.029 0.000 1.326 225 I HN 0.491 nan 8.210 nan 0.000 0.462 226 T N 3.532 118.090 114.554 0.008 0.000 2.916 226 T HA 0.696 5.046 4.350 0.000 0.000 0.292 226 T C 0.751 175.458 174.700 0.011 0.000 1.064 226 T CA 0.572 62.681 62.100 0.016 0.000 1.011 226 T CB 1.542 70.426 68.868 0.026 0.000 1.152 226 T HN 0.900 nan 8.240 nan 0.000 0.510 227 G N 2.526 111.333 108.800 0.012 0.000 2.685 227 G HA2 -0.385 3.575 3.960 0.000 0.000 0.329 227 G HA3 -0.385 3.575 3.960 0.000 0.000 0.329 227 G C 1.506 176.409 174.900 0.005 0.000 1.271 227 G CA 2.153 47.258 45.100 0.009 0.000 1.003 227 G HN 1.805 nan 8.290 nan 0.000 0.549 228 S N 0.434 116.137 115.700 0.005 0.000 2.374 228 S HA 0.054 4.524 4.470 0.000 0.000 0.227 228 S C 2.671 177.271 174.600 0.001 0.000 1.037 228 S CA 2.687 60.889 58.200 0.003 0.000 1.024 228 S CB -0.789 62.414 63.200 0.004 0.000 0.861 228 S HN 1.998 nan 8.310 nan 0.000 0.456 229 A N 1.184 124.005 122.820 0.001 0.000 2.015 229 A HA 0.178 4.498 4.320 0.000 0.000 0.219 229 A C 2.171 179.751 177.584 -0.006 0.000 1.163 229 A CA 1.311 53.347 52.037 -0.001 0.000 0.646 229 A CB -0.627 18.373 19.000 0.001 0.000 0.806 229 A HN 0.500 nan 8.150 nan 0.000 0.448 230 L N -0.935 120.285 121.223 -0.005 0.000 2.179 230 L HA -0.005 4.335 4.340 0.000 0.000 0.208 230 L C 2.303 179.167 176.870 -0.010 0.000 1.096 230 L CA 2.196 57.030 54.840 -0.009 0.000 0.779 230 L CB -0.598 41.458 42.059 -0.004 0.000 0.922 230 L HN 0.418 nan 8.230 nan 0.000 0.443 231 Q N -0.268 119.529 119.800 -0.006 0.000 2.119 231 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 231 Q C 2.184 178.179 176.000 -0.009 0.000 0.972 231 Q CA 1.884 57.683 55.803 -0.007 0.000 0.847 231 Q CB -0.302 28.434 28.738 -0.004 0.000 0.903 231 Q HN 0.591 nan 8.270 nan 0.000 0.433 232 A N -0.315 122.500 122.820 -0.008 0.000 1.877 232 A HA -0.151 4.169 4.320 0.000 0.000 0.216 232 A C 1.839 179.415 177.584 -0.013 0.000 1.186 232 A CA 1.449 53.481 52.037 -0.008 0.000 0.620 232 A CB -0.637 18.360 19.000 -0.006 0.000 0.822 232 A HN 0.406 nan 8.150 nan 0.000 0.443 233 L N -0.592 120.620 121.223 -0.018 0.000 2.217 233 L HA 0.062 4.402 4.340 0.000 0.000 0.211 233 L C 1.220 178.072 176.870 -0.030 0.000 1.107 233 L CA 0.675 55.499 54.840 -0.027 0.000 0.783 233 L CB -0.628 41.410 42.059 -0.036 0.000 0.919 233 L HN 0.274 nan 8.230 nan 0.000 0.442 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502