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 3lhd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIREGDKVVL VDPRGKRYLI TVSKRDFHTD LGILKLEEII GRNFGEAIKS DATA SEQUENCE HKGHEFKILR PRIVDYLDKM KRGPQIVHPK DAALIVAYAG ISPGDFIVEA DATA SEQUENCE GVGSGALTLF LANIVGPEGR VVSYEIREDF AKLAWENIKW AGFDDRVTIK DATA SEQUENCE LKDIYEGIEE ENVDHVILDL PQPERVVEHA AKALKPGGFF VAYTPCSNQV DATA SEQUENCE MRLHEKLREF KDYFMKPRTI NVLVFDQEVK KECMRPRTTA LVHTGYITFA DATA SEQUENCE RRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 I N 4.549 124.981 120.570 -0.229 0.000 2.441 2 I HA 0.228 4.406 4.170 0.014 0.000 0.287 2 I C 0.297 176.346 176.117 -0.113 0.000 1.049 2 I CA -0.106 61.065 61.300 -0.214 0.000 1.381 2 I CB 0.739 38.550 38.000 -0.314 0.000 1.409 2 I HN 0.216 nan 8.210 nan 0.000 0.523 3 R N 4.234 124.692 120.500 -0.070 0.000 2.873 3 R HA 0.505 4.853 4.340 0.014 0.000 0.264 3 R C -0.620 175.662 176.300 -0.029 0.000 1.026 3 R CA -1.042 55.032 56.100 -0.044 0.000 1.002 3 R CB 0.949 31.231 30.300 -0.031 0.000 1.174 3 R HN 0.457 nan 8.270 nan 0.000 0.488 4 E N -0.033 120.153 120.200 -0.022 0.000 2.529 4 E HA 0.058 4.417 4.350 0.014 0.000 0.259 4 E C 0.620 177.218 176.600 -0.004 0.000 0.966 4 E CA 1.771 58.164 56.400 -0.012 0.000 0.937 4 E CB 0.126 29.821 29.700 -0.008 0.000 0.923 4 E HN 0.789 nan 8.360 nan 0.000 0.468 5 G N 3.971 112.773 108.800 0.003 0.000 2.284 5 G HA2 -0.235 3.733 3.960 0.014 0.000 0.230 5 G HA3 -0.235 3.733 3.960 0.014 0.000 0.230 5 G C -0.071 174.837 174.900 0.013 0.000 1.021 5 G CA 0.061 45.168 45.100 0.011 0.000 0.619 5 G HN 0.649 nan 8.290 nan 0.000 0.510 6 D N 1.383 121.790 120.400 0.010 0.000 2.378 6 D HA 0.476 5.125 4.640 0.014 0.000 0.238 6 D C 0.729 177.049 176.300 0.033 0.000 1.180 6 D CA 0.451 54.465 54.000 0.024 0.000 0.895 6 D CB 0.623 41.445 40.800 0.035 0.000 1.192 6 D HN 0.416 nan 8.370 nan 0.000 0.438 7 K N -0.004 120.421 120.400 0.041 0.000 2.123 7 K HA 0.667 4.995 4.320 0.014 0.000 0.259 7 K C -0.901 175.733 176.600 0.055 0.000 0.960 7 K CA -0.831 55.472 56.287 0.027 0.000 0.872 7 K CB 2.025 34.517 32.500 -0.015 0.000 1.079 7 K HN 0.050 nan 8.250 nan 0.000 0.440 8 V N 2.045 121.975 119.914 0.026 0.000 2.932 8 V HA 0.221 4.350 4.120 0.014 0.000 0.307 8 V C -1.173 174.921 176.094 -0.001 0.000 1.147 8 V CA -0.940 61.406 62.300 0.078 0.000 0.951 8 V CB 2.415 34.305 31.823 0.111 0.000 1.031 8 V HN 0.443 nan 8.190 nan 0.000 0.426 9 V N 6.063 125.974 119.914 -0.005 0.000 2.364 9 V HA 0.430 4.559 4.120 0.014 0.000 0.272 9 V C -0.087 176.053 176.094 0.077 0.000 1.036 9 V CA -0.345 61.951 62.300 -0.007 0.000 0.880 9 V CB 1.253 33.029 31.823 -0.078 0.000 0.991 9 V HN 0.581 nan 8.190 nan 0.000 0.460 10 L N 5.931 127.234 121.223 0.133 0.000 2.276 10 L HA 0.519 4.867 4.340 0.014 0.000 0.286 10 L C -0.407 176.665 176.870 0.336 0.000 1.061 10 L CA -0.507 54.471 54.840 0.230 0.000 0.807 10 L CB 1.584 43.759 42.059 0.194 0.000 1.177 10 L HN 0.348 nan 8.230 nan 0.000 0.429 11 V N 2.329 122.398 119.914 0.258 0.000 2.357 11 V HA 0.194 4.323 4.120 0.014 0.000 0.284 11 V C -0.125 176.016 176.094 0.077 0.000 1.018 11 V CA -0.930 61.473 62.300 0.172 0.000 0.841 11 V CB 1.492 33.356 31.823 0.068 0.000 0.991 11 V HN 0.771 nan 8.190 nan 0.000 0.437 12 D N 6.024 126.428 120.400 0.006 0.000 2.398 12 D HA 0.246 4.894 4.640 0.014 0.000 0.247 12 D C -1.922 174.214 176.300 -0.272 0.000 1.227 12 D CA -2.089 51.632 54.000 -0.465 0.000 0.980 12 D CB 0.620 41.189 40.800 -0.384 0.000 1.106 12 D HN 0.185 nan 8.370 nan 0.000 0.493 13 P HA -0.056 nan 4.420 nan 0.000 0.218 13 P C 0.995 178.239 177.300 -0.093 0.000 1.148 13 P CA 1.270 64.278 63.100 -0.152 0.000 0.822 13 P CB 0.113 31.738 31.700 -0.125 0.000 0.784 14 R N -1.690 118.756 120.500 -0.090 0.000 2.323 14 R HA 0.201 4.550 4.340 0.014 0.000 0.198 14 R C 1.345 177.622 176.300 -0.038 0.000 0.988 14 R CA 0.760 56.829 56.100 -0.052 0.000 1.041 14 R CB -0.542 29.734 30.300 -0.040 0.000 0.926 14 R HN 0.180 nan 8.270 nan 0.000 0.476 15 G N 1.754 110.529 108.800 -0.041 0.000 2.157 15 G HA2 -0.342 3.627 3.960 0.014 0.000 0.248 15 G HA3 -0.342 3.627 3.960 0.014 0.000 0.248 15 G C 0.027 174.910 174.900 -0.028 0.000 0.979 15 G CA 0.166 45.249 45.100 -0.029 0.000 0.650 15 G HN 0.341 nan 8.290 nan 0.000 0.529 16 K N 0.668 121.053 120.400 -0.025 0.000 2.298 16 K HA 0.581 4.909 4.320 0.014 0.000 0.280 16 K C 0.648 177.201 176.600 -0.078 0.000 1.032 16 K CA -0.458 55.786 56.287 -0.072 0.000 0.958 16 K CB 0.343 32.801 32.500 -0.071 0.000 0.978 16 K HN 0.319 nan 8.250 nan 0.000 0.472 17 R N 2.979 123.366 120.500 -0.189 0.000 2.532 17 R HA 0.310 4.659 4.340 0.014 0.000 0.295 17 R C -1.192 174.924 176.300 -0.307 0.000 0.968 17 R CA -0.702 55.331 56.100 -0.112 0.000 0.916 17 R CB 1.192 31.450 30.300 -0.069 0.000 1.124 17 R HN 0.527 nan 8.270 nan 0.000 0.463 18 Y N 1.994 122.340 120.300 0.076 0.000 2.326 18 Y HA 0.297 4.856 4.550 0.014 0.000 0.329 18 Y C -0.250 175.635 175.900 -0.025 0.000 0.973 18 Y CA -0.727 57.400 58.100 0.046 0.000 1.162 18 Y CB 1.492 39.961 38.460 0.014 0.000 1.147 18 Y HN 0.314 nan 8.280 nan 0.000 0.456 19 L N 5.410 126.712 121.223 0.130 0.000 2.283 19 L HA 0.473 4.821 4.340 0.014 0.000 0.287 19 L C -1.156 175.787 176.870 0.121 0.000 1.073 19 L CA -0.323 54.563 54.840 0.078 0.000 0.822 19 L CB 0.117 42.233 42.059 0.095 0.000 1.186 19 L HN 0.629 nan 8.230 nan 0.000 0.436 20 I N 3.019 123.598 120.570 0.015 0.000 2.646 20 I HA 0.346 4.525 4.170 0.014 0.000 0.299 20 I C -0.053 176.069 176.117 0.008 0.000 1.036 20 I CA -0.033 61.232 61.300 -0.058 0.000 1.074 20 I CB 2.490 40.323 38.000 -0.278 0.000 1.258 20 I HN 0.393 nan 8.210 nan 0.000 0.430 21 T N 5.070 119.647 114.554 0.039 0.000 2.767 21 T HA 0.385 4.744 4.350 0.014 0.000 0.288 21 T C -0.247 174.456 174.700 0.006 0.000 0.963 21 T CA -0.444 61.684 62.100 0.047 0.000 1.019 21 T CB 0.874 69.795 68.868 0.089 0.000 0.923 21 T HN 0.235 nan 8.240 nan 0.000 0.468 22 V N 4.825 124.739 119.914 -0.001 0.000 2.521 22 V HA 0.469 4.598 4.120 0.014 0.000 0.286 22 V C 0.459 176.552 176.094 -0.002 0.000 1.034 22 V CA 0.143 62.435 62.300 -0.014 0.000 1.045 22 V CB -0.033 31.776 31.823 -0.022 0.000 0.974 22 V HN 1.174 nan 8.190 nan 0.000 0.480 23 S N 2.666 118.366 115.700 -0.001 0.000 2.611 23 S HA 0.614 5.093 4.470 0.014 0.000 0.270 23 S C -0.440 174.167 174.600 0.011 0.000 1.131 23 S CA -0.473 57.733 58.200 0.010 0.000 0.826 23 S CB 1.553 64.767 63.200 0.024 0.000 1.095 23 S HN 0.962 nan 8.310 nan 0.000 0.461 24 K N 1.136 121.543 120.400 0.012 0.000 2.243 24 K HA 0.549 4.877 4.320 0.014 0.000 0.232 24 K C 0.384 176.997 176.600 0.021 0.000 1.237 24 K CA -0.097 56.197 56.287 0.011 0.000 1.161 24 K CB -0.924 31.580 32.500 0.006 0.000 1.505 24 K HN 0.894 nan 8.250 nan 0.000 0.271 25 R N -0.523 119.996 120.500 0.032 0.000 2.710 25 R HA 0.484 4.833 4.340 0.014 0.000 0.270 25 R C -2.087 174.252 176.300 0.066 0.000 1.021 25 R CA -0.630 55.501 56.100 0.052 0.000 0.889 25 R CB 1.171 31.513 30.300 0.071 0.000 1.243 25 R HN 0.351 nan 8.270 nan 0.000 0.464 26 D N 1.328 121.775 120.400 0.079 0.000 2.349 26 D HA 0.238 4.886 4.640 0.014 0.000 0.232 26 D C -0.951 175.445 176.300 0.160 0.000 1.071 26 D CA -0.414 53.628 54.000 0.070 0.000 0.832 26 D CB 0.791 41.582 40.800 -0.015 0.000 1.086 26 D HN 0.399 nan 8.370 nan 0.000 0.504 27 F N 2.765 122.697 119.950 -0.030 0.000 2.456 27 F HA 0.214 4.749 4.527 0.015 0.000 0.358 27 F C 0.582 176.357 175.800 -0.042 0.000 1.095 27 F CA -0.173 57.817 58.000 -0.017 0.000 1.216 27 F CB 0.551 39.475 39.000 -0.127 0.000 1.125 27 F HN 0.328 nan 8.300 nan 0.000 0.549 28 H N 3.899 122.603 119.070 -0.610 0.000 2.487 28 H HA 0.380 4.945 4.556 0.014 0.000 0.333 28 H C -0.435 174.609 175.328 -0.473 0.000 1.114 28 H CA -0.640 55.164 56.048 -0.406 0.000 1.310 28 H CB 1.672 31.258 29.762 -0.295 0.000 1.462 28 H HN 0.550 nan 8.280 nan 0.000 0.516 29 T N 1.373 115.853 114.554 -0.124 0.000 2.864 29 T HA 0.009 4.367 4.350 0.014 0.000 0.299 29 T C 0.811 175.548 174.700 0.062 0.000 1.166 29 T CA -0.779 61.296 62.100 -0.042 0.000 1.007 29 T CB 2.135 70.977 68.868 -0.043 0.000 1.219 29 T HN 0.560 nan 8.240 nan 0.000 0.506 30 D N 0.665 121.138 120.400 0.123 0.000 2.191 30 D HA -0.123 4.525 4.640 0.014 0.000 0.190 30 D C 1.048 177.385 176.300 0.062 0.000 1.007 30 D CA 1.746 55.805 54.000 0.097 0.000 0.865 30 D CB 0.125 40.995 40.800 0.117 0.000 0.929 30 D HN 0.341 nan 8.370 nan 0.000 0.447 31 L N -0.381 120.901 121.223 0.098 0.000 3.094 31 L HA 0.416 4.765 4.340 0.014 0.000 0.254 31 L C 0.818 177.785 176.870 0.160 0.000 1.298 31 L CA -0.260 54.595 54.840 0.024 0.000 1.050 31 L CB 0.860 42.840 42.059 -0.132 0.000 1.420 31 L HN 0.048 nan 8.230 nan 0.000 0.548 32 G N 0.191 109.057 108.800 0.109 0.000 2.525 32 G HA2 -0.105 3.864 3.960 0.014 0.000 0.685 32 G HA3 -0.105 3.864 3.960 0.014 0.000 0.685 32 G C -0.910 174.049 174.900 0.099 0.000 1.290 32 G CA -1.006 44.164 45.100 0.116 0.000 0.915 32 G HN 0.005 nan 8.290 nan 0.000 0.548 33 I N 0.818 121.555 120.570 0.278 0.000 2.315 33 I HA 0.391 4.569 4.170 0.014 0.000 0.291 33 I C 0.537 176.626 176.117 -0.047 0.000 1.006 33 I CA -0.538 60.724 61.300 -0.062 0.000 1.265 33 I CB 1.071 38.888 38.000 -0.305 0.000 1.387 33 I HN 0.348 nan 8.210 nan 0.000 0.475 34 L N 7.296 128.442 121.223 -0.129 0.000 2.312 34 L HA 0.371 4.719 4.340 0.014 0.000 0.281 34 L C 0.270 177.105 176.870 -0.059 0.000 1.070 34 L CA -0.621 54.141 54.840 -0.130 0.000 0.805 34 L CB 0.640 42.548 42.059 -0.253 0.000 1.174 34 L HN 0.444 nan 8.230 nan 0.000 0.434 35 K N 4.524 124.896 120.400 -0.046 0.000 2.257 35 K HA 0.246 4.574 4.320 0.014 0.000 0.270 35 K C 0.825 177.408 176.600 -0.030 0.000 1.098 35 K CA -0.261 56.010 56.287 -0.027 0.000 0.943 35 K CB 1.012 33.498 32.500 -0.023 0.000 1.316 35 K HN 0.625 nan 8.250 nan 0.000 0.447 36 L N 2.390 123.600 121.223 -0.021 0.000 2.349 36 L HA -0.229 4.120 4.340 0.014 0.000 0.220 36 L C 2.636 179.487 176.870 -0.032 0.000 1.130 36 L CA 1.442 56.258 54.840 -0.039 0.000 0.791 36 L CB -0.641 41.397 42.059 -0.036 0.000 0.918 36 L HN 0.715 nan 8.230 nan 0.000 0.444 37 E N 0.773 120.961 120.200 -0.020 0.000 2.204 37 E HA -0.232 4.127 4.350 0.014 0.000 0.194 37 E C 1.841 178.425 176.600 -0.026 0.000 0.989 37 E CA 1.281 57.669 56.400 -0.020 0.000 0.824 37 E CB -0.587 29.105 29.700 -0.013 0.000 0.756 37 E HN 0.657 nan 8.360 nan 0.000 0.477 38 E N -0.532 119.652 120.200 -0.027 0.000 2.401 38 E HA -0.012 4.346 4.350 0.014 0.000 0.199 38 E C 1.955 178.534 176.600 -0.036 0.000 1.023 38 E CA 0.700 57.084 56.400 -0.027 0.000 0.859 38 E CB -0.199 29.489 29.700 -0.020 0.000 0.780 38 E HN 0.653 nan 8.360 nan 0.000 0.523 39 I N 0.787 121.331 120.570 -0.044 0.000 2.716 39 I HA -0.074 4.105 4.170 0.014 0.000 0.259 39 I C 1.005 177.076 176.117 -0.077 0.000 1.172 39 I CA 0.086 61.350 61.300 -0.060 0.000 1.478 39 I CB 0.092 38.056 38.000 -0.060 0.000 1.104 39 I HN -0.000 nan 8.210 nan 0.000 0.439 40 I N 2.099 122.632 120.570 -0.061 0.000 2.828 40 I HA -0.091 4.087 4.170 0.014 0.000 0.292 40 I C 1.422 177.499 176.117 -0.067 0.000 1.206 40 I CA 1.157 62.419 61.300 -0.063 0.000 1.420 40 I CB 0.097 38.071 38.000 -0.043 0.000 1.368 40 I HN 0.455 nan 8.210 nan 0.000 0.556 41 G N 4.902 113.652 108.800 -0.084 0.000 2.175 41 G HA2 -0.232 3.736 3.960 0.014 0.000 0.244 41 G HA3 -0.232 3.736 3.960 0.014 0.000 0.244 41 G C 0.570 175.413 174.900 -0.096 0.000 0.982 41 G CA -0.393 44.660 45.100 -0.079 0.000 0.641 41 G HN 0.554 nan 8.290 nan 0.000 0.527 42 R N 0.035 120.463 120.500 -0.120 0.000 2.541 42 R HA 0.496 4.844 4.340 0.014 0.000 0.263 42 R C -0.076 176.095 176.300 -0.215 0.000 1.112 42 R CA -0.501 55.519 56.100 -0.132 0.000 1.170 42 R CB 0.283 30.518 30.300 -0.108 0.000 1.167 42 R HN 0.239 nan 8.270 nan 0.000 0.582 43 N N 0.223 118.807 118.700 -0.194 0.000 2.362 43 N HA 0.267 5.016 4.740 0.014 0.000 0.299 43 N C -0.896 174.475 175.510 -0.231 0.000 1.170 43 N CA -0.516 52.381 53.050 -0.254 0.000 0.825 43 N CB 0.900 39.326 38.487 -0.102 0.000 1.299 43 N HN 0.186 nan 8.380 nan 0.000 0.502 44 F N 0.779 120.721 119.950 -0.013 0.000 2.578 44 F HA 0.221 4.757 4.527 0.015 0.000 0.381 44 F C 1.807 177.601 175.800 -0.009 0.000 1.069 44 F CA 0.802 58.793 58.000 -0.014 0.000 1.231 44 F CB -0.203 38.784 39.000 -0.021 0.000 1.086 44 F HN 0.789 nan 8.300 nan 0.000 0.564 45 G N 1.764 110.668 108.800 0.173 0.000 2.259 45 G HA2 -0.209 3.759 3.960 0.014 0.000 0.217 45 G HA3 -0.209 3.759 3.960 0.014 0.000 0.217 45 G C 0.287 175.223 174.900 0.059 0.000 1.001 45 G CA -0.286 44.871 45.100 0.095 0.000 0.627 45 G HN 0.543 nan 8.290 nan 0.000 0.501 46 E N 0.495 120.719 120.200 0.041 0.000 2.376 46 E HA 0.618 4.977 4.350 0.014 0.000 0.254 46 E C 0.477 177.101 176.600 0.040 0.000 1.213 46 E CA 0.172 56.586 56.400 0.023 0.000 0.945 46 E CB 0.994 30.689 29.700 -0.008 0.000 1.057 46 E HN 0.784 nan 8.360 nan 0.000 0.479 47 A N 1.051 123.894 122.820 0.038 0.000 2.423 47 A HA 0.686 5.015 4.320 0.014 0.000 0.304 47 A C -1.109 176.511 177.584 0.060 0.000 1.104 47 A CA -0.639 51.437 52.037 0.064 0.000 0.757 47 A CB 1.088 20.127 19.000 0.065 0.000 1.313 47 A HN 0.565 nan 8.150 nan 0.000 0.423 48 I N -0.228 120.399 120.570 0.096 0.000 2.785 48 I HA 0.763 4.942 4.170 0.014 0.000 0.302 48 I C -0.098 176.107 176.117 0.146 0.000 1.069 48 I CA -0.665 60.683 61.300 0.080 0.000 1.045 48 I CB 1.905 39.927 38.000 0.037 0.000 1.236 48 I HN 0.829 nan 8.210 nan 0.000 0.429 49 K N 4.285 124.750 120.400 0.110 0.000 2.270 49 K HA 0.656 4.984 4.320 0.014 0.000 0.255 49 K C -0.129 176.541 176.600 0.117 0.000 0.936 49 K CA -0.191 56.187 56.287 0.151 0.000 0.809 49 K CB 1.380 33.929 32.500 0.083 0.000 1.131 49 K HN 0.805 nan 8.250 nan 0.000 0.427 50 S N 0.398 116.208 115.700 0.182 0.000 2.633 50 S HA 0.024 4.502 4.470 0.014 0.000 0.257 50 S C 1.314 175.967 174.600 0.088 0.000 1.265 50 S CA 0.469 58.732 58.200 0.105 0.000 0.980 50 S CB 0.219 63.522 63.200 0.172 0.000 1.017 50 S HN 1.001 nan 8.310 nan 0.000 0.577 51 H N 0.195 119.269 119.070 0.007 0.000 2.495 51 H HA 0.138 4.702 4.556 0.014 0.000 0.287 51 H C 0.913 176.246 175.328 0.008 0.000 1.033 51 H CA 1.235 57.279 56.048 -0.006 0.000 1.307 51 H CB -0.270 29.471 29.762 -0.035 0.000 1.401 51 H HN 0.668 nan 8.280 nan 0.000 0.555 52 K N 0.113 120.256 120.400 -0.429 0.000 2.404 52 K HA 0.166 4.494 4.320 0.014 0.000 0.194 52 K C 0.917 177.353 176.600 -0.273 0.000 1.023 52 K CA 0.376 56.472 56.287 -0.318 0.000 1.094 52 K CB 0.679 33.051 32.500 -0.213 0.000 0.841 52 K HN 0.511 nan 8.250 nan 0.000 0.523 53 G N 1.601 110.298 108.800 -0.172 0.000 2.157 53 G HA2 -0.209 3.760 3.960 0.014 0.000 0.239 53 G HA3 -0.209 3.760 3.960 0.014 0.000 0.239 53 G C -0.311 174.467 174.900 -0.202 0.000 0.982 53 G CA -0.379 44.615 45.100 -0.177 0.000 0.650 53 G HN 0.383 nan 8.290 nan 0.000 0.527 54 H N 1.081 120.187 119.070 0.059 0.000 2.610 54 H HA 0.571 5.135 4.556 0.014 0.000 0.336 54 H C 0.633 176.041 175.328 0.133 0.000 1.087 54 H CA 0.623 56.705 56.048 0.058 0.000 1.405 54 H CB 1.041 30.834 29.762 0.051 0.000 1.460 54 H HN 0.677 nan 8.280 nan 0.000 0.538 55 E N 4.104 124.373 120.200 0.115 0.000 2.200 55 E HA 0.420 4.778 4.350 0.014 0.000 0.283 55 E C -1.114 175.485 176.600 -0.001 0.000 1.015 55 E CA -0.611 55.856 56.400 0.112 0.000 0.819 55 E CB 0.561 30.290 29.700 0.047 0.000 1.081 55 E HN 0.471 nan 8.360 nan 0.000 0.397 56 F N 1.724 121.709 119.950 0.058 0.000 2.458 56 F HA 0.399 4.935 4.527 0.014 0.000 0.336 56 F C 0.842 176.671 175.800 0.048 0.000 1.114 56 F CA -0.800 57.236 58.000 0.061 0.000 0.987 56 F CB 2.306 41.336 39.000 0.049 0.000 1.130 56 F HN 0.280 nan 8.300 nan 0.000 0.458 57 K N 4.040 124.547 120.400 0.179 0.000 2.110 57 K HA 0.569 4.898 4.320 0.014 0.000 0.263 57 K C -0.793 175.892 176.600 0.141 0.000 0.975 57 K CA -0.667 55.696 56.287 0.126 0.000 0.895 57 K CB 2.007 34.551 32.500 0.073 0.000 1.060 57 K HN 0.543 nan 8.250 nan 0.000 0.448 58 I N 4.586 125.233 120.570 0.129 0.000 2.307 58 I HA 0.233 4.412 4.170 0.014 0.000 0.289 58 I C -0.303 175.956 176.117 0.238 0.000 1.021 58 I CA -0.416 60.981 61.300 0.163 0.000 1.224 58 I CB 0.397 38.467 38.000 0.116 0.000 1.376 58 I HN 0.270 nan 8.210 nan 0.000 0.470 59 L N 5.725 127.055 121.223 0.179 0.000 2.330 59 L HA 0.555 4.904 4.340 0.014 0.000 0.271 59 L C 0.352 177.125 176.870 -0.162 0.000 1.013 59 L CA -0.937 53.933 54.840 0.050 0.000 0.816 59 L CB 1.878 43.912 42.059 -0.041 0.000 1.287 59 L HN 0.568 nan 8.230 nan 0.000 0.435 60 R N 2.411 122.473 120.500 -0.730 0.000 2.347 60 R HA 0.251 4.599 4.340 0.014 0.000 0.304 60 R C -2.357 173.633 176.300 -0.518 0.000 1.072 60 R CA -1.355 54.085 56.100 -1.099 0.000 0.980 60 R CB 0.760 30.219 30.300 -1.402 0.000 0.986 60 R HN 0.237 nan 8.270 nan 0.000 0.448 61 P HA 0.065 nan 4.420 nan 0.000 0.267 61 P C -0.762 176.272 177.300 -0.444 0.000 1.205 61 P CA 0.096 62.883 63.100 -0.521 0.000 0.765 61 P CB 0.651 31.884 31.700 -0.778 0.000 0.828 62 R N 2.055 122.326 120.500 -0.381 0.000 2.893 62 R HA 0.357 4.706 4.340 0.014 0.000 0.245 62 R C 1.251 177.498 176.300 -0.088 0.000 1.192 62 R CA -1.056 54.934 56.100 -0.184 0.000 1.077 62 R CB 0.144 30.364 30.300 -0.134 0.000 1.253 62 R HN 0.324 nan 8.270 nan 0.000 0.505 63 I N 1.682 122.289 120.570 0.061 0.000 2.264 63 I HA -0.253 3.926 4.170 0.014 0.000 0.248 63 I C 2.113 178.300 176.117 0.117 0.000 1.111 63 I CA 1.488 62.890 61.300 0.170 0.000 1.382 63 I CB -0.145 37.925 38.000 0.116 0.000 1.060 63 I HN 0.534 nan 8.210 nan 0.000 0.418 64 V N -1.590 118.349 119.914 0.042 0.000 2.407 64 V HA -0.244 3.885 4.120 0.014 0.000 0.248 64 V C 2.045 178.137 176.094 -0.003 0.000 1.055 64 V CA 2.156 64.479 62.300 0.038 0.000 1.049 64 V CB -1.300 30.530 31.823 0.012 0.000 0.662 64 V HN 0.375 nan 8.190 nan 0.000 0.455 65 D N -0.299 120.038 120.400 -0.106 0.000 2.084 65 D HA -0.137 4.511 4.640 0.014 0.000 0.196 65 D C 2.149 178.365 176.300 -0.141 0.000 0.985 65 D CA 2.060 55.950 54.000 -0.184 0.000 0.826 65 D CB -0.394 40.189 40.800 -0.361 0.000 0.978 65 D HN 0.617 nan 8.370 nan 0.000 0.456 66 Y N 1.322 121.562 120.300 -0.100 0.000 2.128 66 Y HA -0.146 4.412 4.550 0.014 0.000 0.284 66 Y C 2.699 178.672 175.900 0.121 0.000 1.154 66 Y CA 0.539 58.557 58.100 -0.136 0.000 1.149 66 Y CB -0.330 37.955 38.460 -0.290 0.000 0.976 66 Y HN -0.097 nan 8.280 nan 0.000 0.505 67 L N -0.328 121.048 121.223 0.254 0.000 2.046 67 L HA -0.246 4.103 4.340 0.014 0.000 0.208 67 L C 1.700 178.662 176.870 0.154 0.000 1.077 67 L CA 1.271 56.235 54.840 0.207 0.000 0.747 67 L CB -0.501 41.667 42.059 0.182 0.000 0.896 67 L HN 0.236 nan 8.230 nan 0.000 0.432 68 D N 0.105 120.574 120.400 0.115 0.000 2.264 68 D HA -0.107 4.541 4.640 0.014 0.000 0.208 68 D C 1.358 177.717 176.300 0.098 0.000 0.966 68 D CA 1.119 55.164 54.000 0.076 0.000 0.864 68 D CB 0.112 40.932 40.800 0.034 0.000 0.933 68 D HN 0.351 nan 8.370 nan 0.000 0.499 69 K N -0.039 120.472 120.400 0.185 0.000 2.564 69 K HA 0.209 4.537 4.320 0.014 0.000 0.201 69 K C 0.450 177.190 176.600 0.233 0.000 1.086 69 K CA -0.151 56.256 56.287 0.199 0.000 1.062 69 K CB 0.664 33.285 32.500 0.203 0.000 0.849 69 K HN 0.199 nan 8.250 nan 0.000 0.529 70 M N 0.071 119.820 119.600 0.248 0.000 2.228 70 M HA 0.302 4.790 4.480 0.014 0.000 0.326 70 M C 0.341 176.591 176.300 -0.082 0.000 1.122 70 M CA -0.268 55.053 55.300 0.035 0.000 1.161 70 M CB -0.105 32.633 32.600 0.230 0.000 1.437 70 M HN -0.115 nan 8.290 nan 0.000 0.465 71 K N 0.670 120.956 120.400 -0.190 0.000 2.382 71 K HA 0.541 4.870 4.320 0.014 0.000 0.286 71 K C -0.085 176.477 176.600 -0.064 0.000 1.062 71 K CA 0.217 56.432 56.287 -0.120 0.000 1.000 71 K CB -0.817 31.596 32.500 -0.144 0.000 0.954 71 K HN 0.852 nan 8.250 nan 0.000 0.470 72 R N 0.959 121.431 120.500 -0.047 0.000 2.589 72 R HA 0.773 5.122 4.340 0.014 0.000 0.293 72 R C 0.667 176.938 176.300 -0.049 0.000 0.963 72 R CA -0.290 55.777 56.100 -0.055 0.000 0.905 72 R CB 1.432 31.699 30.300 -0.056 0.000 1.144 72 R HN 1.300 nan 8.270 nan 0.000 0.459 73 G N 3.986 112.737 108.800 -0.082 0.000 3.628 73 G HA2 0.469 4.437 3.960 0.014 0.000 0.328 73 G HA3 0.469 4.437 3.960 0.014 0.000 0.328 73 G C -2.016 172.830 174.900 -0.091 0.000 1.200 73 G CA -1.073 43.992 45.100 -0.058 0.000 1.364 73 G HN 0.642 nan 8.290 nan 0.000 0.503 74 P HA -0.076 nan 4.420 nan 0.000 0.261 74 P C 0.287 177.559 177.300 -0.046 0.000 1.165 74 P CA 0.367 63.436 63.100 -0.052 0.000 0.759 74 P CB 1.151 32.842 31.700 -0.014 0.000 0.772 75 Q N 3.949 123.713 119.800 -0.061 0.000 3.042 75 Q HA 0.552 4.900 4.340 0.014 0.000 0.201 75 Q C 0.564 176.446 176.000 -0.196 0.000 1.156 75 Q CA -0.301 55.439 55.803 -0.105 0.000 0.440 75 Q CB 0.624 29.330 28.738 -0.053 0.000 5.406 75 Q HN 0.567 nan 8.270 nan 0.000 0.316 76 I N -3.725 116.666 120.570 -0.298 0.000 3.421 76 I HA 0.496 4.674 4.170 0.014 0.000 0.319 76 I C -0.873 174.951 176.117 -0.488 0.000 1.258 76 I CA -1.481 59.600 61.300 -0.366 0.000 0.913 76 I CB 1.765 39.544 38.000 -0.367 0.000 1.328 76 I HN 0.177 nan 8.210 nan 0.000 0.480 77 V N 2.421 122.026 119.914 -0.516 0.000 2.406 77 V HA 0.329 4.458 4.120 0.014 0.000 0.272 77 V C -0.038 175.751 176.094 -0.509 0.000 1.043 77 V CA -0.250 61.665 62.300 -0.640 0.000 0.915 77 V CB 0.517 31.945 31.823 -0.658 0.000 0.988 77 V HN 0.517 nan 8.190 nan 0.000 0.466 78 H N 6.618 125.493 119.070 -0.325 0.000 2.615 78 H HA 0.156 4.721 4.556 0.014 0.000 0.363 78 H C -1.441 173.708 175.328 -0.299 0.000 1.148 78 H CA -1.629 54.273 56.048 -0.242 0.000 1.401 78 H CB 1.214 30.868 29.762 -0.180 0.000 1.461 78 H HN 0.382 nan 8.280 nan 0.000 0.588 79 P HA -0.286 nan 4.420 nan 0.000 0.219 79 P C 1.361 178.477 177.300 -0.307 0.000 1.161 79 P CA 2.426 65.363 63.100 -0.272 0.000 0.909 79 P CB 0.187 31.819 31.700 -0.112 0.000 0.793 80 K N -1.221 119.072 120.400 -0.179 0.000 2.147 80 K HA -0.140 4.189 4.320 0.014 0.000 0.205 80 K C 1.567 178.061 176.600 -0.177 0.000 1.049 80 K CA 1.774 57.961 56.287 -0.165 0.000 0.936 80 K CB -0.767 31.650 32.500 -0.138 0.000 0.722 80 K HN 0.105 nan 8.250 nan 0.000 0.446 81 D N 1.472 121.767 120.400 -0.175 0.000 2.137 81 D HA -0.038 4.611 4.640 0.014 0.000 0.202 81 D C 2.153 178.319 176.300 -0.223 0.000 0.970 81 D CA 1.443 55.358 54.000 -0.141 0.000 0.837 81 D CB -0.305 40.436 40.800 -0.098 0.000 0.981 81 D HN 0.354 nan 8.370 nan 0.000 0.475 82 A N 1.444 124.028 122.820 -0.392 0.000 1.940 82 A HA -0.122 4.207 4.320 0.014 0.000 0.219 82 A C 2.323 179.627 177.584 -0.467 0.000 1.176 82 A CA 2.286 53.984 52.037 -0.565 0.000 0.631 82 A CB -0.634 17.696 19.000 -1.116 0.000 0.814 82 A HN 0.249 nan 8.150 nan 0.000 0.446 83 A N -0.713 121.858 122.820 -0.416 0.000 1.898 83 A HA 0.021 4.349 4.320 0.014 0.000 0.216 83 A C 2.031 179.530 177.584 -0.143 0.000 1.181 83 A CA 1.496 53.427 52.037 -0.176 0.000 0.620 83 A CB -0.401 18.511 19.000 -0.147 0.000 0.819 83 A HN 0.389 nan 8.150 nan 0.000 0.442 84 L N -0.463 120.655 121.223 -0.174 0.000 2.156 84 L HA -0.018 4.330 4.340 0.014 0.000 0.208 84 L C 2.381 179.223 176.870 -0.046 0.000 1.095 84 L CA 1.231 55.925 54.840 -0.244 0.000 0.770 84 L CB -1.048 40.904 42.059 -0.178 0.000 0.914 84 L HN 0.397 nan 8.230 nan 0.000 0.439 85 I N -1.048 119.561 120.570 0.065 0.000 2.179 85 I HA -0.273 3.905 4.170 0.014 0.000 0.242 85 I C 2.489 178.638 176.117 0.054 0.000 1.088 85 I CA 0.833 62.227 61.300 0.157 0.000 1.357 85 I CB -0.210 37.770 38.000 -0.034 0.000 1.051 85 I HN -0.023 nan 8.210 nan 0.000 0.409 86 V N 0.878 120.792 119.914 -0.000 0.000 2.295 86 V HA -0.318 3.811 4.120 0.014 0.000 0.246 86 V C 2.642 178.690 176.094 -0.076 0.000 1.049 86 V CA 2.113 64.407 62.300 -0.010 0.000 1.024 86 V CB -1.007 30.891 31.823 0.125 0.000 0.648 86 V HN 0.501 nan 8.190 nan 0.000 0.447 87 A N -0.794 121.952 122.820 -0.124 0.000 1.835 87 A HA -0.208 4.120 4.320 0.014 0.000 0.215 87 A C 2.086 179.588 177.584 -0.137 0.000 1.199 87 A CA 1.997 53.931 52.037 -0.171 0.000 0.615 87 A CB -0.863 17.944 19.000 -0.322 0.000 0.838 87 A HN 0.538 nan 8.150 nan 0.000 0.444 88 Y N -0.423 119.702 120.300 -0.293 0.000 2.439 88 Y HA 0.162 4.719 4.550 0.012 0.000 0.292 88 Y C 2.689 178.146 175.900 -0.739 0.000 1.130 88 Y CA 0.029 57.782 58.100 -0.578 0.000 1.254 88 Y CB -0.860 36.976 38.460 -1.040 0.000 1.000 88 Y HN 0.341 nan 8.280 nan 0.000 0.554 89 A N -0.673 121.887 122.820 -0.433 0.000 2.178 89 A HA 0.378 4.707 4.320 0.014 0.000 0.211 89 A C 2.014 179.320 177.584 -0.463 0.000 1.157 89 A CA 0.712 52.258 52.037 -0.819 0.000 0.780 89 A CB -0.869 17.847 19.000 -0.473 0.000 0.828 89 A HN 0.480 nan 8.150 nan 0.000 0.476 90 G N -0.083 108.587 108.800 -0.217 0.000 2.273 90 G HA2 -0.243 3.726 3.960 0.014 0.000 0.280 90 G HA3 -0.243 3.726 3.960 0.014 0.000 0.280 90 G C 0.083 174.985 174.900 0.004 0.000 1.047 90 G CA 0.321 45.395 45.100 -0.043 0.000 0.869 90 G HN 0.502 nan 8.290 nan 0.000 0.502 91 I N 0.761 121.256 120.570 -0.124 0.000 2.775 91 I HA 0.250 4.428 4.170 0.014 0.000 0.290 91 I C 0.833 176.965 176.117 0.025 0.000 1.203 91 I CA 0.808 62.064 61.300 -0.074 0.000 1.433 91 I CB 0.734 38.631 38.000 -0.172 0.000 1.354 91 I HN 0.206 nan 8.210 nan 0.000 0.579 92 S N 6.007 121.759 115.700 0.087 0.000 2.595 92 S HA 0.470 4.948 4.470 0.014 0.000 0.281 92 S C -2.572 172.057 174.600 0.048 0.000 1.117 92 S CA -1.240 56.998 58.200 0.063 0.000 0.873 92 S CB 2.012 65.268 63.200 0.093 0.000 1.108 92 S HN 0.296 nan 8.310 nan 0.000 0.477 93 P HA 0.221 nan 4.420 nan 0.000 0.262 93 P C 0.934 178.255 177.300 0.035 0.000 1.182 93 P CA 1.254 64.360 63.100 0.010 0.000 0.761 93 P CB 0.113 31.814 31.700 0.000 0.000 0.795 94 G N 2.018 110.839 108.800 0.036 0.000 2.234 94 G HA2 -0.194 3.774 3.960 0.014 0.000 0.235 94 G HA3 -0.194 3.774 3.960 0.014 0.000 0.235 94 G C 0.041 174.994 174.900 0.089 0.000 0.997 94 G CA -0.294 44.835 45.100 0.050 0.000 0.623 94 G HN 0.498 nan 8.290 nan 0.000 0.514 95 D N 0.151 120.623 120.400 0.119 0.000 2.423 95 D HA 0.400 5.048 4.640 0.014 0.000 0.238 95 D C -0.084 176.365 176.300 0.248 0.000 1.142 95 D CA 0.192 54.301 54.000 0.182 0.000 0.884 95 D CB 0.487 41.431 40.800 0.240 0.000 1.199 95 D HN 0.070 nan 8.370 nan 0.000 0.438 96 F N 2.918 122.906 119.950 0.063 0.000 2.388 96 F HA 0.429 4.963 4.527 0.012 0.000 0.358 96 F C -0.675 175.176 175.800 0.085 0.000 1.122 96 F CA -1.275 56.761 58.000 0.059 0.000 1.056 96 F CB 0.092 39.116 39.000 0.041 0.000 1.155 96 F HN 0.147 nan 8.300 nan 0.000 0.461 97 I N 6.821 127.448 120.570 0.095 0.000 2.406 97 I HA 0.345 4.524 4.170 0.014 0.000 0.290 97 I C -0.912 175.137 176.117 -0.112 0.000 0.999 97 I CA -1.111 60.179 61.300 -0.016 0.000 1.124 97 I CB 2.005 40.062 38.000 0.095 0.000 1.289 97 I HN 0.156 nan 8.210 nan 0.000 0.441 98 V N 5.562 125.380 119.914 -0.161 0.000 2.394 98 V HA 0.342 4.470 4.120 0.014 0.000 0.282 98 V C -0.201 175.892 176.094 -0.002 0.000 1.031 98 V CA -0.357 61.910 62.300 -0.055 0.000 0.881 98 V CB 1.548 33.315 31.823 -0.093 0.000 0.982 98 V HN 0.859 nan 8.190 nan 0.000 0.451 99 E N 4.473 124.711 120.200 0.062 0.000 2.317 99 E HA 0.840 5.199 4.350 0.014 0.000 0.270 99 E C -0.988 175.653 176.600 0.068 0.000 0.885 99 E CA -0.742 55.674 56.400 0.026 0.000 0.760 99 E CB 2.190 31.897 29.700 0.012 0.000 1.227 99 E HN 0.761 nan 8.360 nan 0.000 0.434 100 A N 2.056 124.874 122.820 -0.002 0.000 2.356 100 A HA 0.811 5.140 4.320 0.014 0.000 0.310 100 A C 0.283 177.861 177.584 -0.010 0.000 1.075 100 A CA -0.438 51.604 52.037 0.009 0.000 0.746 100 A CB 0.954 19.901 19.000 -0.088 0.000 1.221 100 A HN 1.741 nan 8.150 nan 0.000 0.443 101 G N 1.075 109.883 108.800 0.014 0.000 3.026 101 G HA2 0.064 4.033 3.960 0.014 0.000 0.252 101 G HA3 0.064 4.033 3.960 0.014 0.000 0.252 101 G C 0.360 175.254 174.900 -0.010 0.000 1.070 101 G CA 0.081 45.180 45.100 -0.002 0.000 1.183 101 G HN 1.730 nan 8.290 nan 0.000 0.571 102 V N 1.755 121.684 119.914 0.024 0.000 2.667 102 V HA 0.345 4.473 4.120 0.014 0.000 0.252 102 V C 2.575 178.645 176.094 -0.039 0.000 1.065 102 V CA 3.121 65.433 62.300 0.021 0.000 1.083 102 V CB -0.674 31.194 31.823 0.075 0.000 0.692 102 V HN 2.533 nan 8.190 nan 0.000 0.468 103 G N 0.252 108.990 108.800 -0.103 0.000 2.652 103 G HA2 -0.422 3.546 3.960 0.014 0.000 0.318 103 G HA3 -0.422 3.546 3.960 0.014 0.000 0.318 103 G C 1.100 175.858 174.900 -0.237 0.000 1.295 103 G CA 0.775 45.680 45.100 -0.324 0.000 0.999 103 G HN 0.548 nan 8.290 nan 0.000 0.548 104 S N 1.009 116.568 115.700 -0.235 0.000 2.481 104 S HA 0.304 4.782 4.470 0.014 0.000 0.231 104 S C 2.004 176.594 174.600 -0.017 0.000 0.996 104 S CA 1.776 59.912 58.200 -0.108 0.000 0.942 104 S CB -0.201 62.931 63.200 -0.114 0.000 0.768 104 S HN 2.410 nan 8.310 nan 0.000 0.520 105 G N 0.141 108.930 108.800 -0.019 0.000 2.163 105 G HA2 -0.193 3.776 3.960 0.014 0.000 0.213 105 G HA3 -0.193 3.776 3.960 0.014 0.000 0.213 105 G C 0.790 175.713 174.900 0.037 0.000 0.991 105 G CA 0.357 45.479 45.100 0.037 0.000 0.653 105 G HN 0.574 nan 8.290 nan 0.000 0.518 106 A N -0.033 122.780 122.820 -0.012 0.000 1.845 106 A HA 0.279 4.607 4.320 0.014 0.000 0.215 106 A C 2.354 179.941 177.584 0.005 0.000 1.195 106 A CA 2.274 54.308 52.037 -0.004 0.000 0.616 106 A CB -0.388 18.563 19.000 -0.082 0.000 0.832 106 A HN 1.285 nan 8.150 nan 0.000 0.443 107 L N -0.056 121.129 121.223 -0.063 0.000 2.079 107 L HA -0.118 4.230 4.340 0.014 0.000 0.210 107 L C 2.402 179.289 176.870 0.028 0.000 1.081 107 L CA 2.757 57.565 54.840 -0.054 0.000 0.752 107 L CB -1.094 40.887 42.059 -0.130 0.000 0.896 107 L HN 0.396 nan 8.230 nan 0.000 0.433 108 T N -0.306 114.262 114.554 0.023 0.000 2.737 108 T HA -0.141 4.217 4.350 0.014 0.000 0.265 108 T C 1.975 176.687 174.700 0.021 0.000 1.038 108 T CA 1.665 63.785 62.100 0.034 0.000 1.144 108 T CB -0.269 68.634 68.868 0.058 0.000 0.866 108 T HN 0.296 nan 8.240 nan 0.000 0.434 109 L N -0.232 121.038 121.223 0.080 0.000 2.042 109 L HA -0.075 4.274 4.340 0.014 0.000 0.210 109 L C 2.275 179.148 176.870 0.004 0.000 1.076 109 L CA 1.480 56.389 54.840 0.114 0.000 0.749 109 L CB -0.550 41.653 42.059 0.240 0.000 0.893 109 L HN 0.222 nan 8.230 nan 0.000 0.432 110 F N 0.595 120.509 119.950 -0.060 0.000 2.102 110 F HA -0.219 4.316 4.527 0.013 0.000 0.298 110 F C 2.268 177.982 175.800 -0.143 0.000 1.105 110 F CA 1.522 59.472 58.000 -0.083 0.000 1.239 110 F CB -0.067 38.891 39.000 -0.070 0.000 0.991 110 F HN -0.127 nan 8.300 nan 0.000 0.474 111 L N -0.331 120.921 121.223 0.048 0.000 2.056 111 L HA -0.177 4.171 4.340 0.014 0.000 0.207 111 L C 2.793 179.540 176.870 -0.204 0.000 1.078 111 L CA 1.049 55.863 54.840 -0.043 0.000 0.749 111 L CB -1.336 40.730 42.059 0.013 0.000 0.901 111 L HN 0.206 nan 8.230 nan 0.000 0.433 112 A N 0.258 122.890 122.820 -0.313 0.000 1.908 112 A HA -0.282 4.046 4.320 0.014 0.000 0.218 112 A C 2.185 179.319 177.584 -0.750 0.000 1.181 112 A CA 2.211 53.922 52.037 -0.543 0.000 0.627 112 A CB -0.887 17.646 19.000 -0.779 0.000 0.818 112 A HN 0.544 nan 8.150 nan 0.000 0.445 113 N N -0.235 117.972 118.700 -0.822 0.000 2.084 113 N HA -0.147 4.601 4.740 0.014 0.000 0.190 113 N C 1.642 176.931 175.510 -0.368 0.000 1.030 113 N CA 1.666 54.373 53.050 -0.572 0.000 0.849 113 N CB -0.149 38.107 38.487 -0.386 0.000 1.012 113 N HN 0.325 nan 8.380 nan 0.000 0.423 114 I N 1.642 121.982 120.570 -0.383 0.000 2.226 114 I HA -0.176 4.002 4.170 0.014 0.000 0.245 114 I C 2.436 178.462 176.117 -0.152 0.000 1.100 114 I CA 0.898 62.041 61.300 -0.262 0.000 1.374 114 I CB -1.408 36.445 38.000 -0.244 0.000 1.057 114 I HN 0.112 nan 8.210 nan 0.000 0.413 115 V N -0.971 118.860 119.914 -0.139 0.000 3.217 115 V HA 0.397 4.526 4.120 0.014 0.000 0.264 115 V C 1.199 177.255 176.094 -0.062 0.000 1.135 115 V CA 0.276 62.539 62.300 -0.061 0.000 1.142 115 V CB -1.310 30.503 31.823 -0.017 0.000 0.754 115 V HN 0.513 nan 8.190 nan 0.000 0.484 116 G N 0.634 109.369 108.800 -0.108 0.000 2.877 116 G HA2 -0.193 3.775 3.960 0.014 0.000 0.279 116 G HA3 -0.193 3.775 3.960 0.014 0.000 0.279 116 G C -1.237 173.644 174.900 -0.032 0.000 1.431 116 G CA -0.103 44.959 45.100 -0.063 0.000 0.883 116 G HN 0.383 nan 8.290 nan 0.000 0.547 117 P HA 0.106 nan 4.420 nan 0.000 0.219 117 P C 1.545 178.853 177.300 0.013 0.000 1.146 117 P CA 2.790 65.905 63.100 0.025 0.000 0.808 117 P CB -0.059 31.657 31.700 0.028 0.000 0.779 118 E N -0.147 120.055 120.200 0.004 0.000 2.481 118 E HA 0.331 4.690 4.350 0.014 0.000 0.198 118 E C 1.044 177.646 176.600 0.003 0.000 1.027 118 E CA 0.260 56.661 56.400 0.001 0.000 0.900 118 E CB -0.464 29.236 29.700 0.001 0.000 0.993 118 E HN 0.297 nan 8.360 nan 0.000 0.482 119 G N 0.035 108.841 108.800 0.009 0.000 2.488 119 G HA2 0.585 4.553 3.960 0.014 0.000 0.318 119 G HA3 0.585 4.553 3.960 0.014 0.000 0.318 119 G C -0.237 174.692 174.900 0.048 0.000 1.188 119 G CA -0.607 44.515 45.100 0.035 0.000 0.944 119 G HN 0.113 nan 8.290 nan 0.000 0.495 120 R N -0.201 120.373 120.500 0.123 0.000 2.513 120 R HA 0.453 4.801 4.340 0.014 0.000 0.301 120 R C -1.356 175.112 176.300 0.280 0.000 0.968 120 R CA -0.644 55.560 56.100 0.172 0.000 0.872 120 R CB 1.988 32.345 30.300 0.096 0.000 1.177 120 R HN 0.288 nan 8.270 nan 0.000 0.444 121 V N 3.514 123.540 119.914 0.186 0.000 2.384 121 V HA 0.361 4.489 4.120 0.014 0.000 0.287 121 V C -0.043 176.162 176.094 0.185 0.000 1.020 121 V CA -0.842 61.557 62.300 0.166 0.000 0.850 121 V CB 2.057 33.928 31.823 0.079 0.000 0.987 121 V HN 0.388 nan 8.190 nan 0.000 0.436 122 V N 4.010 124.041 119.914 0.195 0.000 2.328 122 V HA 0.404 4.532 4.120 0.014 0.000 0.278 122 V C 0.310 176.496 176.094 0.153 0.000 1.021 122 V CA -0.127 62.272 62.300 0.165 0.000 0.838 122 V CB 1.573 33.521 31.823 0.209 0.000 0.999 122 V HN 0.860 nan 8.190 nan 0.000 0.447 123 S N 4.127 119.892 115.700 0.108 0.000 2.462 123 S HA 0.657 5.135 4.470 0.014 0.000 0.294 123 S C -0.797 173.852 174.600 0.082 0.000 1.144 123 S CA -0.327 57.951 58.200 0.129 0.000 1.088 123 S CB 0.621 63.884 63.200 0.105 0.000 1.009 123 S HN 0.559 nan 8.310 nan 0.000 0.484 124 Y N 1.784 122.081 120.300 -0.005 0.000 2.352 124 Y HA 0.570 5.128 4.550 0.014 0.000 0.326 124 Y C 0.526 176.415 175.900 -0.017 0.000 1.166 124 Y CA -0.445 57.642 58.100 -0.021 0.000 1.182 124 Y CB 1.229 39.661 38.460 -0.047 0.000 1.216 124 Y HN 0.512 nan 8.280 nan 0.000 0.474 125 E N 2.158 122.422 120.200 0.106 0.000 2.372 125 E HA 0.315 4.673 4.350 0.014 0.000 0.279 125 E C -0.624 176.009 176.600 0.055 0.000 0.946 125 E CA -0.502 55.949 56.400 0.085 0.000 0.769 125 E CB 1.166 30.922 29.700 0.093 0.000 1.230 125 E HN 0.571 nan 8.360 nan 0.000 0.442 126 I N -0.350 120.251 120.570 0.052 0.000 4.187 126 I HA 0.517 4.695 4.170 0.014 0.000 0.326 126 I C 0.736 176.859 176.117 0.009 0.000 1.302 126 I CA -0.395 60.918 61.300 0.022 0.000 1.196 126 I CB 0.479 38.482 38.000 0.005 0.000 1.095 126 I HN 0.112 nan 8.210 nan 0.000 0.411 127 R N 2.318 122.835 120.500 0.029 0.000 2.207 127 R HA 0.225 4.574 4.340 0.014 0.000 0.334 127 R C 0.875 177.138 176.300 -0.061 0.000 1.013 127 R CA -0.099 55.962 56.100 -0.065 0.000 0.858 127 R CB 0.814 31.017 30.300 -0.161 0.000 1.094 127 R HN 0.182 nan 8.270 nan 0.000 0.457 128 E N 1.884 122.032 120.200 -0.086 0.000 2.058 128 E HA -0.239 4.120 4.350 0.014 0.000 0.194 128 E C 0.785 177.356 176.600 -0.048 0.000 0.997 128 E CA 1.830 58.196 56.400 -0.056 0.000 0.801 128 E CB 0.245 29.910 29.700 -0.058 0.000 0.746 128 E HN 0.774 nan 8.360 nan 0.000 0.450 129 D N -0.110 120.215 120.400 -0.126 0.000 2.178 129 D HA -0.192 4.457 4.640 0.014 0.000 0.202 129 D C 1.726 178.056 176.300 0.049 0.000 0.974 129 D CA 1.070 55.017 54.000 -0.089 0.000 0.841 129 D CB -0.910 39.789 40.800 -0.168 0.000 0.953 129 D HN 0.314 nan 8.370 nan 0.000 0.478 130 F N 1.160 121.119 119.950 0.016 0.000 2.186 130 F HA 0.023 4.559 4.527 0.015 0.000 0.299 130 F C 2.833 178.657 175.800 0.041 0.000 1.090 130 F CA 0.503 58.517 58.000 0.023 0.000 1.307 130 F CB -0.059 38.951 39.000 0.017 0.000 1.019 130 F HN 0.039 nan 8.300 nan 0.000 0.489 131 A N 0.534 123.484 122.820 0.215 0.000 1.902 131 A HA -0.183 4.146 4.320 0.014 0.000 0.217 131 A C 2.130 179.812 177.584 0.164 0.000 1.181 131 A CA 1.418 53.543 52.037 0.147 0.000 0.623 131 A CB -0.472 18.566 19.000 0.063 0.000 0.818 131 A HN 0.262 nan 8.150 nan 0.000 0.443 132 K N -0.837 119.643 120.400 0.133 0.000 2.155 132 K HA 0.023 4.351 4.320 0.014 0.000 0.203 132 K C 1.943 178.652 176.600 0.182 0.000 1.052 132 K CA 1.207 57.581 56.287 0.145 0.000 0.948 132 K CB -0.255 32.294 32.500 0.082 0.000 0.728 132 K HN 0.528 nan 8.250 nan 0.000 0.448 133 L N 0.493 121.814 121.223 0.163 0.000 2.162 133 L HA 0.014 4.363 4.340 0.014 0.000 0.205 133 L C 2.338 179.285 176.870 0.128 0.000 1.086 133 L CA 0.895 55.812 54.840 0.129 0.000 0.778 133 L CB -0.222 41.916 42.059 0.132 0.000 0.928 133 L HN 0.054 nan 8.230 nan 0.000 0.446 134 A N 0.115 123.033 122.820 0.164 0.000 1.865 134 A HA -0.314 4.015 4.320 0.014 0.000 0.217 134 A C 2.241 179.947 177.584 0.202 0.000 1.191 134 A CA 1.945 54.076 52.037 0.157 0.000 0.623 134 A CB -1.603 17.495 19.000 0.164 0.000 0.826 134 A HN 0.803 nan 8.150 nan 0.000 0.444 135 W N 0.596 121.929 121.300 0.055 0.000 2.325 135 W HA -0.244 4.424 4.660 0.014 0.000 0.299 135 W C 1.869 178.424 176.519 0.060 0.000 1.215 135 W CA 2.283 59.660 57.345 0.053 0.000 1.244 135 W CB -0.075 29.408 29.460 0.038 0.000 1.140 135 W HN 0.491 nan 8.180 nan 0.000 0.523 136 E N 0.604 120.843 120.200 0.064 0.000 2.106 136 E HA -0.194 4.164 4.350 0.014 0.000 0.192 136 E C 1.804 178.379 176.600 -0.041 0.000 0.984 136 E CA 1.464 57.839 56.400 -0.041 0.000 0.806 136 E CB -0.579 29.131 29.700 0.016 0.000 0.750 136 E HN 0.125 nan 8.360 nan 0.000 0.458 137 N N 0.156 118.865 118.700 0.015 0.000 2.142 137 N HA -0.143 4.606 4.740 0.014 0.000 0.186 137 N C 2.053 177.633 175.510 0.117 0.000 1.023 137 N CA 1.430 54.557 53.050 0.128 0.000 0.852 137 N CB -0.299 38.260 38.487 0.120 0.000 0.998 137 N HN 0.442 nan 8.380 nan 0.000 0.424 138 I N -0.573 119.969 120.570 -0.045 0.000 2.439 138 I HA -0.083 4.096 4.170 0.014 0.000 0.251 138 I C 1.903 177.816 176.117 -0.340 0.000 1.139 138 I CA 1.306 62.528 61.300 -0.131 0.000 1.438 138 I CB -0.019 37.940 38.000 -0.069 0.000 1.085 138 I HN -0.138 nan 8.210 nan 0.000 0.427 139 K N 0.169 120.272 120.400 -0.495 0.000 2.057 139 K HA -0.207 4.121 4.320 0.014 0.000 0.206 139 K C 1.881 178.331 176.600 -0.250 0.000 1.050 139 K CA 1.956 57.972 56.287 -0.452 0.000 0.935 139 K CB -0.490 31.721 32.500 -0.482 0.000 0.715 139 K HN 0.577 nan 8.250 nan 0.000 0.439 140 W N 1.427 122.526 121.300 -0.335 0.000 2.350 140 W HA -0.171 4.498 4.660 0.015 0.000 0.289 140 W C 1.690 177.947 176.519 -0.437 0.000 1.215 140 W CA 1.791 58.980 57.345 -0.259 0.000 1.236 140 W CB -0.154 29.217 29.460 -0.149 0.000 1.130 140 W HN 0.018 nan 8.180 nan 0.000 0.541 141 A N -0.242 122.128 122.820 -0.751 0.000 2.218 141 A HA 0.405 4.733 4.320 0.014 0.000 0.209 141 A C 1.846 178.538 177.584 -1.487 0.000 1.168 141 A CA 1.068 52.138 52.037 -1.613 0.000 0.804 141 A CB -0.948 17.306 19.000 -1.243 0.000 0.834 141 A HN 0.934 nan 8.150 nan 0.000 0.482 142 G N -1.748 106.518 108.800 -0.890 0.000 2.157 142 G HA2 -0.295 3.673 3.960 0.014 0.000 0.248 142 G HA3 -0.295 3.673 3.960 0.014 0.000 0.248 142 G C 0.448 175.036 174.900 -0.520 0.000 0.979 142 G CA 0.394 45.100 45.100 -0.658 0.000 0.650 142 G HN 0.543 nan 8.290 nan 0.000 0.529 143 F N 0.753 120.542 119.950 -0.267 0.000 2.765 143 F HA 0.139 4.675 4.527 0.015 0.000 0.302 143 F C 2.092 177.796 175.800 -0.161 0.000 1.111 143 F CA 0.118 58.009 58.000 -0.182 0.000 1.359 143 F CB 0.146 39.051 39.000 -0.157 0.000 1.097 143 F HN 0.249 nan 8.300 nan 0.000 0.577 144 D N 2.405 122.724 120.400 -0.135 0.000 2.558 144 D HA -0.332 4.316 4.640 0.014 0.000 0.190 144 D C 1.524 177.862 176.300 0.063 0.000 1.047 144 D CA 2.496 56.404 54.000 -0.154 0.000 0.880 144 D CB -0.218 40.480 40.800 -0.170 0.000 0.926 144 D HN 0.433 nan 8.370 nan 0.000 0.465 145 D N -0.297 120.142 120.400 0.064 0.000 2.269 145 D HA -0.181 4.467 4.640 0.014 0.000 0.208 145 D C 2.092 178.453 176.300 0.101 0.000 0.963 145 D CA 1.128 55.179 54.000 0.085 0.000 0.864 145 D CB -0.590 40.244 40.800 0.057 0.000 0.936 145 D HN 0.592 nan 8.370 nan 0.000 0.505 146 R N -0.257 120.315 120.500 0.120 0.000 2.487 146 R HA 0.329 4.678 4.340 0.014 0.000 0.272 146 R C -0.399 175.971 176.300 0.117 0.000 0.928 146 R CA -0.263 55.892 56.100 0.092 0.000 1.077 146 R CB 0.564 30.892 30.300 0.047 0.000 1.265 146 R HN -0.021 nan 8.270 nan 0.000 0.537 147 V N 1.531 121.552 119.914 0.179 0.000 2.555 147 V HA 0.445 4.573 4.120 0.014 0.000 0.302 147 V C -0.553 175.730 176.094 0.314 0.000 1.038 147 V CA -0.538 61.895 62.300 0.221 0.000 0.887 147 V CB 2.007 33.963 31.823 0.221 0.000 0.991 147 V HN 0.176 nan 8.190 nan 0.000 0.434 148 T N 5.420 120.098 114.554 0.207 0.000 2.841 148 T HA 0.611 4.969 4.350 0.014 0.000 0.285 148 T C -0.471 174.250 174.700 0.036 0.000 0.991 148 T CA -0.215 61.942 62.100 0.095 0.000 0.966 148 T CB 1.207 70.095 68.868 0.034 0.000 0.962 148 T HN 0.380 nan 8.240 nan 0.000 0.438 149 I N 3.317 123.851 120.570 -0.060 0.000 2.321 149 I HA 0.351 4.530 4.170 0.014 0.000 0.291 149 I C 0.262 176.267 176.117 -0.186 0.000 0.998 149 I CA -0.689 60.566 61.300 -0.076 0.000 1.227 149 I CB 1.145 39.132 38.000 -0.021 0.000 1.368 149 I HN 0.315 nan 8.210 nan 0.000 0.466 150 K N 6.197 126.448 120.400 -0.247 0.000 2.293 150 K HA 0.306 4.635 4.320 0.014 0.000 0.267 150 K C -0.500 175.961 176.600 -0.230 0.000 1.010 150 K CA -0.917 55.175 56.287 -0.325 0.000 0.875 150 K CB 1.865 34.002 32.500 -0.605 0.000 1.106 150 K HN 0.364 nan 8.250 nan 0.000 0.450 151 L N 4.760 125.891 121.223 -0.154 0.000 2.400 151 L HA 0.061 4.410 4.340 0.014 0.000 0.262 151 L C -0.436 176.394 176.870 -0.067 0.000 1.309 151 L CA 1.095 55.884 54.840 -0.086 0.000 1.186 151 L CB -0.832 41.181 42.059 -0.076 0.000 1.375 151 L HN 0.492 nan 8.230 nan 0.000 0.433 152 K N 1.631 122.008 120.400 -0.038 0.000 2.557 152 K HA 0.179 4.507 4.320 0.014 0.000 0.261 152 K C -1.436 175.258 176.600 0.157 0.000 0.932 152 K CA -0.762 55.545 56.287 0.033 0.000 0.829 152 K CB 1.402 33.888 32.500 -0.023 0.000 1.358 152 K HN 0.103 nan 8.250 nan 0.000 0.430 153 D N 4.969 125.429 120.400 0.100 0.000 2.359 153 D HA 0.053 4.702 4.640 0.014 0.000 0.250 153 D C 1.098 177.408 176.300 0.016 0.000 1.264 153 D CA 0.002 54.015 54.000 0.021 0.000 0.911 153 D CB 0.579 41.389 40.800 0.016 0.000 1.056 153 D HN 0.634 nan 8.370 nan 0.000 0.499 154 I N 4.060 124.567 120.570 -0.104 0.000 2.530 154 I HA -0.302 3.877 4.170 0.014 0.000 0.257 154 I C 1.160 177.234 176.117 -0.072 0.000 1.179 154 I CA 0.976 62.088 61.300 -0.313 0.000 1.440 154 I CB 0.070 37.727 38.000 -0.572 0.000 1.087 154 I HN 0.533 nan 8.210 nan 0.000 0.440 155 Y N 0.383 120.694 120.300 0.018 0.000 2.274 155 Y HA -0.251 4.307 4.550 0.014 0.000 0.290 155 Y C 2.345 178.322 175.900 0.127 0.000 1.145 155 Y CA 0.696 58.846 58.100 0.083 0.000 1.203 155 Y CB -0.173 38.327 38.460 0.066 0.000 0.984 155 Y HN 0.224 nan 8.280 nan 0.000 0.533 156 E N -0.051 120.263 120.200 0.190 0.000 2.427 156 E HA 0.138 4.496 4.350 0.014 0.000 0.196 156 E C 0.568 177.114 176.600 -0.090 0.000 1.028 156 E CA 0.381 56.842 56.400 0.101 0.000 0.864 156 E CB 0.178 29.924 29.700 0.076 0.000 0.813 156 E HN 0.465 nan 8.360 nan 0.000 0.514 157 G N 0.170 108.803 108.800 -0.278 0.000 2.333 157 G HA2 0.053 4.021 3.960 0.014 0.000 0.330 157 G HA3 0.053 4.021 3.960 0.014 0.000 0.330 157 G C -1.353 173.340 174.900 -0.346 0.000 1.465 157 G CA -1.056 43.626 45.100 -0.697 0.000 0.996 157 G HN 0.031 nan 8.290 nan 0.000 0.655 158 I N 1.050 121.433 120.570 -0.312 0.000 2.354 158 I HA 0.273 4.451 4.170 0.014 0.000 0.286 158 I C 1.292 177.412 176.117 0.005 0.000 1.007 158 I CA -0.584 60.650 61.300 -0.109 0.000 1.167 158 I CB 1.805 39.742 38.000 -0.106 0.000 1.320 158 I HN 0.837 nan 8.210 nan 0.000 0.458 159 E N 4.549 124.816 120.200 0.112 0.000 2.110 159 E HA -0.151 4.208 4.350 0.014 0.000 0.193 159 E C 0.272 176.936 176.600 0.107 0.000 0.988 159 E CA 1.479 57.936 56.400 0.096 0.000 0.804 159 E CB 0.198 29.962 29.700 0.107 0.000 0.745 159 E HN 0.547 nan 8.360 nan 0.000 0.458 160 E N 0.912 121.200 120.200 0.145 0.000 2.390 160 E HA 0.167 4.526 4.350 0.014 0.000 0.261 160 E C -0.080 176.596 176.600 0.126 0.000 1.076 160 E CA 0.256 56.764 56.400 0.180 0.000 0.905 160 E CB 0.690 30.505 29.700 0.193 0.000 0.984 160 E HN 0.380 nan 8.360 nan 0.000 0.427 161 E N 0.391 120.701 120.200 0.184 0.000 2.392 161 E HA 0.427 4.786 4.350 0.014 0.000 0.269 161 E C -0.858 175.859 176.600 0.194 0.000 0.924 161 E CA -1.105 55.376 56.400 0.134 0.000 0.784 161 E CB 0.923 30.683 29.700 0.099 0.000 1.292 161 E HN 0.470 nan 8.360 nan 0.000 0.447 162 N N -0.787 117.987 118.700 0.123 0.000 2.740 162 N HA -0.196 4.553 4.740 0.014 0.000 0.248 162 N C -0.292 175.323 175.510 0.176 0.000 1.062 162 N CA 0.840 53.971 53.050 0.134 0.000 0.704 162 N CB -1.374 37.200 38.487 0.145 0.000 0.968 162 N HN 0.516 nan 8.380 nan 0.000 0.547 163 V N -2.998 116.927 119.914 0.018 0.000 2.732 163 V HA 0.288 4.416 4.120 0.014 0.000 0.297 163 V C 1.102 177.134 176.094 -0.103 0.000 1.060 163 V CA -0.168 62.023 62.300 -0.182 0.000 1.038 163 V CB 1.730 33.290 31.823 -0.439 0.000 1.003 163 V HN 0.064 nan 8.190 nan 0.000 0.481 164 D N 1.115 121.436 120.400 -0.131 0.000 2.183 164 D HA 0.058 4.706 4.640 0.014 0.000 0.205 164 D C 0.228 176.151 176.300 -0.627 0.000 0.962 164 D CA 1.484 55.296 54.000 -0.313 0.000 0.849 164 D CB 0.089 40.747 40.800 -0.236 0.000 0.978 164 D HN 0.777 nan 8.370 nan 0.000 0.488 165 H N -0.791 118.317 119.070 0.063 0.000 2.954 165 H HA 0.324 4.887 4.556 0.012 0.000 0.361 165 H C -0.917 174.416 175.328 0.008 0.000 1.122 165 H CA -0.513 55.593 56.048 0.097 0.000 1.217 165 H CB 1.866 31.693 29.762 0.108 0.000 1.776 165 H HN -0.290 nan 8.280 nan 0.000 0.533 166 V N 4.985 124.985 119.914 0.144 0.000 2.370 166 V HA 0.358 4.486 4.120 0.014 0.000 0.283 166 V C 0.304 176.333 176.094 -0.108 0.000 1.023 166 V CA -0.411 61.896 62.300 0.011 0.000 0.857 166 V CB 1.133 32.987 31.823 0.051 0.000 0.985 166 V HN 0.504 nan 8.190 nan 0.000 0.443 167 I N 6.464 126.964 120.570 -0.117 0.000 2.418 167 I HA 0.530 4.709 4.170 0.014 0.000 0.287 167 I C -0.727 175.284 176.117 -0.176 0.000 1.008 167 I CA -0.255 60.942 61.300 -0.172 0.000 1.104 167 I CB 1.692 39.633 38.000 -0.099 0.000 1.264 167 I HN 0.370 nan 8.210 nan 0.000 0.438 168 L N 5.884 126.966 121.223 -0.236 0.000 2.381 168 L HA 0.548 4.896 4.340 0.014 0.000 0.268 168 L C -0.625 176.199 176.870 -0.075 0.000 0.997 168 L CA -0.537 54.210 54.840 -0.155 0.000 0.818 168 L CB 2.098 44.046 42.059 -0.185 0.000 1.310 168 L HN 0.607 nan 8.230 nan 0.000 0.416 169 D N 1.498 121.888 120.400 -0.016 0.000 2.692 169 D HA 0.206 4.854 4.640 0.014 0.000 0.290 169 D C -0.499 175.856 176.300 0.091 0.000 1.455 169 D CA -0.265 53.783 54.000 0.079 0.000 0.796 169 D CB 0.017 40.821 40.800 0.005 0.000 1.131 169 D HN 0.230 nan 8.370 nan 0.000 0.467 170 L N -2.812 118.454 121.223 0.071 0.000 2.431 170 L HA 0.655 5.004 4.340 0.014 0.000 0.260 170 L C -1.463 175.493 176.870 0.143 0.000 1.098 170 L CA -1.867 53.030 54.840 0.095 0.000 0.800 170 L CB -0.733 41.364 42.059 0.063 0.000 1.210 170 L HN -0.397 nan 8.230 nan 0.000 0.465 171 P HA -0.097 nan 4.420 nan 0.000 0.216 171 P C -0.160 177.223 177.300 0.139 0.000 1.150 171 P CA 1.404 64.592 63.100 0.146 0.000 0.837 171 P CB 0.108 31.897 31.700 0.148 0.000 0.786 172 Q N -0.829 119.093 119.800 0.204 0.000 2.849 172 Q HA 0.180 4.529 4.340 0.014 0.000 0.289 172 Q C -1.893 174.178 176.000 0.118 0.000 1.012 172 Q CA -1.605 54.245 55.803 0.079 0.000 0.899 172 Q CB 1.063 29.735 28.738 -0.110 0.000 1.235 172 Q HN 0.216 nan 8.270 nan 0.000 0.457 173 P HA -0.237 nan 4.420 nan 0.000 0.225 173 P C 0.844 178.254 177.300 0.183 0.000 1.148 173 P CA 1.167 64.392 63.100 0.207 0.000 0.779 173 P CB 0.372 32.186 31.700 0.189 0.000 0.780 174 E N 1.133 121.365 120.200 0.052 0.000 2.204 174 E HA -0.170 4.189 4.350 0.014 0.000 0.194 174 E C 1.688 178.226 176.600 -0.104 0.000 0.989 174 E CA 0.856 57.231 56.400 -0.041 0.000 0.824 174 E CB -0.781 28.893 29.700 -0.044 0.000 0.756 174 E HN 0.286 nan 8.360 nan 0.000 0.477 175 R N 0.683 121.100 120.500 -0.138 0.000 2.323 175 R HA 0.080 4.428 4.340 0.014 0.000 0.198 175 R C 1.626 177.894 176.300 -0.053 0.000 0.988 175 R CA 0.457 56.431 56.100 -0.209 0.000 1.041 175 R CB 0.255 30.217 30.300 -0.563 0.000 0.926 175 R HN 0.074 nan 8.270 nan 0.000 0.476 176 V N -1.138 118.808 119.914 0.053 0.000 3.621 176 V HA -0.022 4.106 4.120 0.014 0.000 0.263 176 V C 1.977 178.061 176.094 -0.017 0.000 1.272 176 V CA 0.328 62.708 62.300 0.134 0.000 1.080 176 V CB 0.710 32.686 31.823 0.254 0.000 0.816 176 V HN -0.003 nan 8.190 nan 0.000 0.451 177 V N 0.848 120.630 119.914 -0.221 0.000 2.282 177 V HA -0.345 3.783 4.120 0.014 0.000 0.249 177 V C 2.513 178.213 176.094 -0.657 0.000 1.057 177 V CA 2.767 64.722 62.300 -0.576 0.000 1.032 177 V CB -0.419 30.939 31.823 -0.774 0.000 0.645 177 V HN 0.698 nan 8.190 nan 0.000 0.447 178 E N -0.985 118.729 120.200 -0.809 0.000 2.072 178 E HA -0.236 4.123 4.350 0.014 0.000 0.191 178 E C 2.251 178.596 176.600 -0.425 0.000 0.985 178 E CA 1.230 57.123 56.400 -0.845 0.000 0.801 178 E CB -0.076 29.285 29.700 -0.564 0.000 0.750 178 E HN 0.716 nan 8.360 nan 0.000 0.452 179 H N -0.178 118.786 119.070 -0.177 0.000 2.389 179 H HA -0.033 4.532 4.556 0.014 0.000 0.299 179 H C 1.999 177.292 175.328 -0.057 0.000 1.081 179 H CA 1.274 57.269 56.048 -0.089 0.000 1.345 179 H CB -0.464 29.268 29.762 -0.051 0.000 1.393 179 H HN 0.294 nan 8.280 nan 0.000 0.520 180 A N 1.236 124.113 122.820 0.095 0.000 1.933 180 A HA -0.070 4.259 4.320 0.014 0.000 0.218 180 A C 2.689 180.342 177.584 0.116 0.000 1.175 180 A CA 1.656 53.797 52.037 0.174 0.000 0.628 180 A CB -0.801 18.435 19.000 0.394 0.000 0.814 180 A HN 0.426 nan 8.150 nan 0.000 0.444 181 A N -0.664 122.144 122.820 -0.019 0.000 2.019 181 A HA 0.042 4.370 4.320 0.014 0.000 0.219 181 A C 2.306 179.824 177.584 -0.110 0.000 1.164 181 A CA 2.598 54.499 52.037 -0.227 0.000 0.644 181 A CB -0.695 18.021 19.000 -0.474 0.000 0.805 181 A HN 0.682 nan 8.150 nan 0.000 0.449 182 K N -0.813 119.555 120.400 -0.054 0.000 2.098 182 K HA 0.451 4.779 4.320 0.014 0.000 0.203 182 K C 2.340 178.951 176.600 0.018 0.000 1.051 182 K CA 1.408 57.695 56.287 -0.001 0.000 0.957 182 K CB -1.186 31.330 32.500 0.026 0.000 0.738 182 K HN 0.785 nan 8.250 nan 0.000 0.447 183 A N 0.429 123.265 122.820 0.027 0.000 1.968 183 A HA 0.271 4.600 4.320 0.014 0.000 0.217 183 A C 1.273 178.865 177.584 0.014 0.000 1.169 183 A CA 0.368 52.419 52.037 0.023 0.000 0.638 183 A CB -0.245 18.763 19.000 0.013 0.000 0.812 183 A HN 0.423 nan 8.150 nan 0.000 0.446 184 L N 0.917 122.153 121.223 0.020 0.000 2.380 184 L HA 0.124 4.472 4.340 0.014 0.000 0.273 184 L C 0.431 177.300 176.870 -0.001 0.000 1.138 184 L CA -0.417 54.433 54.840 0.015 0.000 0.832 184 L CB 0.747 42.845 42.059 0.065 0.000 1.124 184 L HN 0.225 nan 8.230 nan 0.000 0.454 185 K N 4.041 124.438 120.400 -0.004 0.000 2.494 185 K HA 0.036 4.365 4.320 0.014 0.000 0.273 185 K C -2.147 174.440 176.600 -0.022 0.000 0.970 185 K CA -1.247 55.038 56.287 -0.003 0.000 0.963 185 K CB -0.003 32.496 32.500 -0.001 0.000 0.913 185 K HN 0.306 nan 8.250 nan 0.000 0.502 186 P HA -0.121 nan 4.420 nan 0.000 0.261 186 P C 0.502 177.780 177.300 -0.037 0.000 1.173 186 P CA 0.863 63.941 63.100 -0.036 0.000 0.760 186 P CB 0.312 31.998 31.700 -0.023 0.000 0.783 187 G N 1.973 110.736 108.800 -0.063 0.000 2.168 187 G HA2 -0.197 3.772 3.960 0.014 0.000 0.263 187 G HA3 -0.197 3.772 3.960 0.014 0.000 0.263 187 G C 0.601 175.444 174.900 -0.095 0.000 0.977 187 G CA 0.005 45.058 45.100 -0.078 0.000 0.659 187 G HN 0.903 nan 8.290 nan 0.000 0.533 188 G N -0.945 107.813 108.800 -0.069 0.000 2.572 188 G HA2 0.541 4.509 3.960 0.014 0.000 0.261 188 G HA3 0.541 4.509 3.960 0.014 0.000 0.261 188 G C -0.479 174.441 174.900 0.033 0.000 1.197 188 G CA -0.647 44.436 45.100 -0.029 0.000 0.870 188 G HN 0.263 nan 8.290 nan 0.000 0.548 189 F N -0.312 119.795 119.950 0.262 0.000 2.436 189 F HA 0.434 4.967 4.527 0.010 0.000 0.340 189 F C -0.113 175.923 175.800 0.393 0.000 1.113 189 F CA -0.578 57.681 58.000 0.431 0.000 1.022 189 F CB 2.016 41.352 39.000 0.560 0.000 1.128 189 F HN 0.402 nan 8.300 nan 0.000 0.466 190 F N 4.712 124.900 119.950 0.396 0.000 2.410 190 F HA 0.699 5.234 4.527 0.013 0.000 0.349 190 F C -1.216 174.660 175.800 0.126 0.000 1.117 190 F CA -0.667 57.432 58.000 0.166 0.000 1.104 190 F CB 0.713 39.642 39.000 -0.118 0.000 1.122 190 F HN 0.096 nan 8.300 nan 0.000 0.483 191 V N 5.590 125.181 119.914 -0.538 0.000 2.623 191 V HA 0.815 4.944 4.120 0.014 0.000 0.304 191 V C -0.661 175.031 176.094 -0.669 0.000 1.054 191 V CA -0.687 61.303 62.300 -0.516 0.000 0.882 191 V CB 1.276 32.875 31.823 -0.373 0.000 1.002 191 V HN 1.025 nan 8.190 nan 0.000 0.424 192 A N 3.934 126.454 122.820 -0.499 0.000 2.393 192 A HA 0.817 5.145 4.320 0.014 0.000 0.306 192 A C -1.702 175.810 177.584 -0.120 0.000 1.050 192 A CA -0.588 51.272 52.037 -0.296 0.000 0.724 192 A CB 1.439 20.322 19.000 -0.195 0.000 1.248 192 A HN 0.983 nan 8.150 nan 0.000 0.424 193 Y N 2.195 122.394 120.300 -0.167 0.000 2.331 193 Y HA 0.584 5.143 4.550 0.014 0.000 0.338 193 Y C 0.103 175.987 175.900 -0.027 0.000 0.976 193 Y CA 0.114 58.152 58.100 -0.103 0.000 1.137 193 Y CB 1.604 39.989 38.460 -0.126 0.000 1.172 193 Y HN 0.757 nan 8.280 nan 0.000 0.478 194 T N 4.776 119.067 114.554 -0.438 0.000 2.937 194 T HA 0.344 4.702 4.350 0.014 0.000 0.297 194 T C -2.685 171.844 174.700 -0.285 0.000 0.991 194 T CA -2.147 59.806 62.100 -0.245 0.000 0.990 194 T CB 2.032 70.888 68.868 -0.020 0.000 0.991 194 T HN 0.347 nan 8.240 nan 0.000 0.440 195 P HA 0.091 nan 4.420 nan 0.000 0.217 195 P C 0.138 177.539 177.300 0.169 0.000 1.150 195 P CA 0.282 63.347 63.100 -0.057 0.000 0.832 195 P CB 0.059 31.763 31.700 0.007 0.000 0.787 196 C N -0.997 118.390 119.300 0.145 0.000 2.370 196 C HA 0.331 4.799 4.460 0.014 0.000 0.354 196 C C 2.315 177.399 174.990 0.157 0.000 1.218 196 C CA -0.211 58.896 59.018 0.147 0.000 2.154 196 C CB 0.575 28.355 27.740 0.066 0.000 2.391 196 C HN 0.181 nan 8.230 nan 0.000 0.540 197 S N 2.074 117.831 115.700 0.095 0.000 2.372 197 S HA -0.193 4.286 4.470 0.014 0.000 0.227 197 S C 1.664 176.219 174.600 -0.076 0.000 1.044 197 S CA 2.357 60.505 58.200 -0.087 0.000 1.050 197 S CB -0.396 62.762 63.200 -0.070 0.000 0.901 197 S HN 0.855 nan 8.310 nan 0.000 0.447 198 N N 1.403 120.089 118.700 -0.023 0.000 2.069 198 N HA -0.138 4.611 4.740 0.014 0.000 0.191 198 N C 1.804 177.308 175.510 -0.011 0.000 1.031 198 N CA 1.344 54.384 53.050 -0.017 0.000 0.852 198 N CB -0.425 38.061 38.487 -0.001 0.000 1.018 198 N HN 0.502 nan 8.380 nan 0.000 0.423 199 Q N 0.159 119.962 119.800 0.005 0.000 2.096 199 Q HA -0.105 4.244 4.340 0.014 0.000 0.204 199 Q C 2.004 178.008 176.000 0.007 0.000 0.982 199 Q CA 1.341 57.154 55.803 0.016 0.000 0.850 199 Q CB -0.181 28.577 28.738 0.033 0.000 0.901 199 Q HN 0.235 nan 8.270 nan 0.000 0.422 200 V N 0.717 120.614 119.914 -0.028 0.000 2.261 200 V HA -0.317 3.812 4.120 0.014 0.000 0.246 200 V C 2.216 178.299 176.094 -0.019 0.000 1.047 200 V CA 1.947 64.215 62.300 -0.053 0.000 1.015 200 V CB -0.554 31.143 31.823 -0.208 0.000 0.642 200 V HN 0.376 nan 8.190 nan 0.000 0.446 201 M N -0.617 118.955 119.600 -0.046 0.000 2.073 201 M HA -0.248 4.240 4.480 0.014 0.000 0.258 201 M C 2.444 178.765 176.300 0.034 0.000 1.070 201 M CA 2.190 57.480 55.300 -0.016 0.000 1.103 201 M CB -0.522 32.057 32.600 -0.035 0.000 1.321 201 M HN 0.181 nan 8.290 nan 0.000 0.405 202 R N -0.267 120.244 120.500 0.018 0.000 2.080 202 R HA -0.197 4.152 4.340 0.014 0.000 0.236 202 R C 2.163 178.480 176.300 0.029 0.000 1.137 202 R CA 1.627 57.738 56.100 0.019 0.000 0.943 202 R CB -0.975 29.329 30.300 0.006 0.000 0.846 202 R HN 0.262 nan 8.270 nan 0.000 0.431 203 L N 0.605 121.850 121.223 0.036 0.000 2.012 203 L HA -0.233 4.116 4.340 0.014 0.000 0.210 203 L C 2.361 179.249 176.870 0.029 0.000 1.073 203 L CA 1.948 56.808 54.840 0.034 0.000 0.748 203 L CB -0.908 41.193 42.059 0.071 0.000 0.891 203 L HN 0.297 nan 8.230 nan 0.000 0.431 204 H N -0.534 118.524 119.070 -0.021 0.000 2.421 204 H HA -0.181 4.383 4.556 0.014 0.000 0.298 204 H C 2.052 177.375 175.328 -0.008 0.000 1.087 204 H CA 1.801 57.839 56.048 -0.017 0.000 1.330 204 H CB 0.275 30.026 29.762 -0.018 0.000 1.388 204 H HN 0.635 nan 8.280 nan 0.000 0.526 205 E N 0.421 120.663 120.200 0.069 0.000 2.076 205 E HA -0.151 4.207 4.350 0.014 0.000 0.190 205 E C 2.200 178.797 176.600 -0.006 0.000 0.979 205 E CA 0.679 57.098 56.400 0.032 0.000 0.807 205 E CB 0.106 29.837 29.700 0.052 0.000 0.761 205 E HN 0.121 nan 8.360 nan 0.000 0.454 206 K N 1.001 121.404 120.400 0.004 0.000 2.057 206 K HA -0.088 4.241 4.320 0.014 0.000 0.207 206 K C 2.115 178.770 176.600 0.092 0.000 1.049 206 K CA 1.142 57.460 56.287 0.052 0.000 0.931 206 K CB -0.449 32.052 32.500 0.001 0.000 0.714 206 K HN 0.189 nan 8.250 nan 0.000 0.440 207 L N -0.023 121.159 121.223 -0.069 0.000 2.275 207 L HA -0.071 4.278 4.340 0.014 0.000 0.215 207 L C 2.527 179.379 176.870 -0.030 0.000 1.119 207 L CA 0.915 55.689 54.840 -0.109 0.000 0.790 207 L CB -0.204 41.692 42.059 -0.271 0.000 0.919 207 L HN 0.171 nan 8.230 nan 0.000 0.443 208 R N -0.097 120.338 120.500 -0.107 0.000 2.073 208 R HA -0.186 4.162 4.340 0.014 0.000 0.229 208 R C 2.186 178.481 176.300 -0.009 0.000 1.120 208 R CA 1.395 57.447 56.100 -0.079 0.000 0.967 208 R CB -0.120 30.115 30.300 -0.109 0.000 0.862 208 R HN 0.358 nan 8.270 nan 0.000 0.436 209 E N 0.002 120.198 120.200 -0.006 0.000 2.130 209 E HA -0.194 4.165 4.350 0.014 0.000 0.196 209 E C -0.022 176.467 176.600 -0.185 0.000 0.998 209 E CA 1.185 57.517 56.400 -0.113 0.000 0.806 209 E CB 0.021 29.627 29.700 -0.156 0.000 0.738 209 E HN 0.205 nan 8.360 nan 0.000 0.459 210 F N -0.001 119.995 119.950 0.076 0.000 2.899 210 F HA 0.277 4.812 4.527 0.014 0.000 0.308 210 F C 1.610 177.556 175.800 0.244 0.000 1.221 210 F CA 0.295 58.440 58.000 0.240 0.000 1.265 210 F CB 0.375 39.510 39.000 0.224 0.000 1.253 210 F HN -0.009 nan 8.300 nan 0.000 0.534 211 K N -0.653 119.865 120.400 0.198 0.000 2.211 211 K HA -0.130 4.199 4.320 0.014 0.000 0.203 211 K C 1.456 178.090 176.600 0.056 0.000 1.050 211 K CA 1.768 58.121 56.287 0.110 0.000 0.945 211 K CB -0.537 31.978 32.500 0.026 0.000 0.732 211 K HN 0.215 nan 8.250 nan 0.000 0.451 212 D N -1.299 119.087 120.400 -0.022 0.000 2.347 212 D HA 0.019 4.668 4.640 0.014 0.000 0.215 212 D C 0.768 176.802 176.300 -0.444 0.000 0.976 212 D CA 0.763 54.592 54.000 -0.284 0.000 0.884 212 D CB 0.104 40.612 40.800 -0.486 0.000 0.915 212 D HN 0.725 nan 8.370 nan 0.000 0.526 213 Y N -1.785 118.486 120.300 -0.048 0.000 2.444 213 Y HA 0.272 4.830 4.550 0.014 0.000 0.252 213 Y C 0.284 175.845 175.900 -0.564 0.000 1.091 213 Y CA -0.252 57.678 58.100 -0.283 0.000 1.276 213 Y CB 0.602 38.879 38.460 -0.305 0.000 1.170 213 Y HN -0.237 nan 8.280 nan 0.000 0.517 214 F N -0.356 119.667 119.950 0.122 0.000 2.576 214 F HA 0.480 5.014 4.527 0.013 0.000 0.313 214 F C 0.060 175.867 175.800 0.011 0.000 1.078 214 F CA -1.360 56.663 58.000 0.038 0.000 0.921 214 F CB 1.470 40.476 39.000 0.010 0.000 1.232 214 F HN -0.296 nan 8.300 nan 0.000 0.459 215 M N 1.855 121.576 119.600 0.201 0.000 2.167 215 M HA 0.269 4.757 4.480 0.014 0.000 0.300 215 M C 0.564 176.942 176.300 0.130 0.000 1.171 215 M CA -0.164 55.207 55.300 0.118 0.000 1.171 215 M CB 0.353 33.000 32.600 0.079 0.000 1.396 215 M HN 0.689 nan 8.290 nan 0.000 0.466 216 K N 1.883 122.339 120.400 0.093 0.000 2.453 216 K HA 0.250 4.578 4.320 0.014 0.000 0.280 216 K C -2.695 173.976 176.600 0.118 0.000 1.045 216 K CA -1.047 55.292 56.287 0.088 0.000 1.059 216 K CB -1.593 30.954 32.500 0.079 0.000 0.901 216 K HN 0.353 nan 8.250 nan 0.000 0.475 217 P HA 0.294 nan 4.420 nan 0.000 0.272 217 P C -0.539 176.885 177.300 0.207 0.000 1.240 217 P CA -0.525 62.672 63.100 0.161 0.000 0.791 217 P CB 0.573 32.341 31.700 0.113 0.000 0.978 218 R N 0.169 120.825 120.500 0.261 0.000 2.538 218 R HA 0.485 4.833 4.340 0.014 0.000 0.292 218 R C -1.384 175.101 176.300 0.308 0.000 1.008 218 R CA -0.332 55.914 56.100 0.243 0.000 0.896 218 R CB 1.183 31.601 30.300 0.196 0.000 1.187 218 R HN 0.389 nan 8.270 nan 0.000 0.440 219 T N 6.148 120.834 114.554 0.220 0.000 2.792 219 T HA 0.459 4.817 4.350 0.014 0.000 0.280 219 T C -0.009 174.830 174.700 0.232 0.000 0.990 219 T CA -0.578 61.650 62.100 0.213 0.000 0.960 219 T CB 0.793 69.719 68.868 0.097 0.000 0.939 219 T HN 0.597 nan 8.240 nan 0.000 0.439 220 I N 0.636 121.395 120.570 0.314 0.000 3.108 220 I HA 0.715 4.893 4.170 0.014 0.000 0.312 220 I C -0.780 175.519 176.117 0.303 0.000 1.095 220 I CA -1.001 60.480 61.300 0.302 0.000 1.000 220 I CB 2.447 40.658 38.000 0.353 0.000 1.229 220 I HN 0.482 nan 8.210 nan 0.000 0.454 221 N N 2.149 120.983 118.700 0.224 0.000 2.371 221 N HA 0.450 5.199 4.740 0.014 0.000 0.291 221 N C -2.064 173.474 175.510 0.047 0.000 1.053 221 N CA -0.500 52.610 53.050 0.099 0.000 0.870 221 N CB 3.113 41.681 38.487 0.136 0.000 1.503 221 N HN 0.611 nan 8.380 nan 0.000 0.485 222 V N 4.593 124.486 119.914 -0.033 0.000 2.398 222 V HA 0.567 4.695 4.120 0.014 0.000 0.286 222 V C -1.064 174.946 176.094 -0.138 0.000 1.026 222 V CA -0.363 61.904 62.300 -0.054 0.000 0.868 222 V CB 1.222 33.013 31.823 -0.054 0.000 0.982 222 V HN 0.533 nan 8.190 nan 0.000 0.443 223 L N 6.599 127.727 121.223 -0.158 0.000 2.346 223 L HA 0.658 5.007 4.340 0.014 0.000 0.276 223 L C -0.463 176.164 176.870 -0.405 0.000 1.006 223 L CA -0.184 54.455 54.840 -0.335 0.000 0.817 223 L CB 2.192 44.011 42.059 -0.400 0.000 1.272 223 L HN 0.464 nan 8.230 nan 0.000 0.421 224 V N 3.750 123.374 119.914 -0.483 0.000 2.407 224 V HA 0.439 4.567 4.120 0.014 0.000 0.291 224 V C -0.700 175.134 176.094 -0.433 0.000 1.018 224 V CA -0.547 61.546 62.300 -0.345 0.000 0.842 224 V CB 1.240 32.949 31.823 -0.190 0.000 0.996 224 V HN 0.394 nan 8.190 nan 0.000 0.426 225 F N 2.160 122.095 119.950 -0.026 0.000 2.385 225 F HA 0.424 4.960 4.527 0.014 0.000 0.360 225 F C 0.622 176.410 175.800 -0.020 0.000 1.122 225 F CA -0.582 57.405 58.000 -0.021 0.000 1.090 225 F CB 0.958 39.950 39.000 -0.014 0.000 1.150 225 F HN 0.468 nan 8.300 nan 0.000 0.472 226 D N 2.716 123.192 120.400 0.126 0.000 2.389 226 D HA 0.137 4.785 4.640 0.014 0.000 0.247 226 D C -0.340 176.010 176.300 0.083 0.000 1.128 226 D CA -0.005 54.039 54.000 0.075 0.000 0.884 226 D CB 0.685 41.506 40.800 0.036 0.000 1.194 226 D HN 0.305 nan 8.370 nan 0.000 0.441 227 Q N 1.757 121.590 119.800 0.054 0.000 2.271 227 Q HA 0.260 4.609 4.340 0.014 0.000 0.258 227 Q C -0.699 175.314 176.000 0.022 0.000 0.936 227 Q CA -0.391 55.434 55.803 0.036 0.000 0.909 227 Q CB 1.691 30.445 28.738 0.027 0.000 1.253 227 Q HN 0.454 nan 8.270 nan 0.000 0.440 228 E N 1.600 121.810 120.200 0.016 0.000 2.089 228 E HA 0.325 4.684 4.350 0.014 0.000 0.284 228 E C -1.108 175.495 176.600 0.005 0.000 1.023 228 E CA -0.318 56.088 56.400 0.010 0.000 0.819 228 E CB 0.785 30.490 29.700 0.008 0.000 1.076 228 E HN 0.233 nan 8.360 nan 0.000 0.396 229 V N 5.097 125.013 119.914 0.004 0.000 2.459 229 V HA 0.487 4.616 4.120 0.014 0.000 0.295 229 V C 0.180 176.275 176.094 0.001 0.000 1.029 229 V CA -0.712 61.589 62.300 0.002 0.000 0.874 229 V CB 1.433 33.257 31.823 0.002 0.000 0.985 229 V HN 0.619 nan 8.190 nan 0.000 0.438 230 K N 1.922 122.322 120.400 -0.001 0.000 2.318 230 K HA 0.634 4.962 4.320 0.014 0.000 0.265 230 K C 1.140 177.739 176.600 -0.002 0.000 1.055 230 K CA -0.308 55.979 56.287 -0.001 0.000 0.896 230 K CB 1.661 34.160 32.500 -0.001 0.000 1.479 230 K HN 0.385 nan 8.250 nan 0.000 0.449 231 K N 0.991 121.390 120.400 -0.002 0.000 1.987 231 K HA -0.174 4.154 4.320 0.014 0.000 0.216 231 K C 1.667 178.265 176.600 -0.002 0.000 1.051 231 K CA 1.963 58.248 56.287 -0.002 0.000 0.942 231 K CB -0.590 31.909 32.500 -0.002 0.000 0.722 231 K HN 0.521 nan 8.250 nan 0.000 0.444 232 E N -0.585 119.614 120.200 -0.002 0.000 2.023 232 E HA 0.041 4.399 4.350 0.014 0.000 0.195 232 E C 0.972 177.570 176.600 -0.004 0.000 0.964 232 E CA 0.174 56.572 56.400 -0.003 0.000 0.845 232 E CB -1.010 28.689 29.700 -0.003 0.000 0.813 232 E HN 0.490 nan 8.360 nan 0.000 0.476 233 C N 3.352 122.649 119.300 -0.004 0.000 2.624 233 C HA 0.248 4.717 4.460 0.014 0.000 0.397 233 C C 0.501 175.489 174.990 -0.004 0.000 1.331 233 C CA -0.171 58.844 59.018 -0.005 0.000 1.716 233 C CB -1.684 26.053 27.740 -0.005 0.000 2.452 233 C HN 0.299 nan 8.230 nan 0.000 0.586 234 M N 8.220 127.816 119.600 -0.006 0.000 2.149 234 M HA 0.543 5.031 4.480 0.014 0.000 0.342 234 M C -0.300 175.994 176.300 -0.010 0.000 1.068 234 M CA -0.127 55.170 55.300 -0.006 0.000 0.991 234 M CB 0.481 33.078 32.600 -0.005 0.000 1.596 234 M HN 0.907 nan 8.290 nan 0.000 0.439 235 R N 4.229 124.723 120.500 -0.010 0.000 2.710 235 R HA 0.743 5.092 4.340 0.014 0.000 0.270 235 R C -3.275 173.017 176.300 -0.013 0.000 1.021 235 R CA -1.730 54.360 56.100 -0.016 0.000 0.889 235 R CB 0.557 30.848 30.300 -0.015 0.000 1.243 235 R HN 0.289 nan 8.270 nan 0.000 0.464 236 P HA -0.014 nan 4.420 nan 0.000 0.267 236 P C -0.809 176.498 177.300 0.011 0.000 1.200 236 P CA -0.288 62.804 63.100 -0.013 0.000 0.772 236 P CB 0.532 32.187 31.700 -0.075 0.000 0.855 237 R N 1.731 122.255 120.500 0.040 0.000 2.585 237 R HA 0.021 4.369 4.340 0.014 0.000 0.275 237 R C 0.900 177.228 176.300 0.046 0.000 1.018 237 R CA 0.524 56.648 56.100 0.041 0.000 1.072 237 R CB -0.063 30.265 30.300 0.047 0.000 0.953 237 R HN 0.481 nan 8.270 nan 0.000 0.419 238 T N 1.900 116.472 114.554 0.030 0.000 2.684 238 T HA -0.108 4.250 4.350 0.014 0.000 0.267 238 T C 0.518 175.242 174.700 0.040 0.000 1.036 238 T CA 1.596 63.712 62.100 0.026 0.000 1.148 238 T CB -0.008 68.870 68.868 0.015 0.000 0.863 238 T HN 0.591 nan 8.240 nan 0.000 0.436 239 T N 1.191 115.770 114.554 0.041 0.000 2.925 239 T HA 0.737 5.095 4.350 0.014 0.000 0.285 239 T C -0.483 174.251 174.700 0.056 0.000 1.021 239 T CA -0.550 61.576 62.100 0.044 0.000 1.042 239 T CB 1.696 70.578 68.868 0.024 0.000 1.037 239 T HN 0.363 nan 8.240 nan 0.000 0.481 240 A N 1.529 124.379 122.820 0.051 0.000 2.609 240 A HA 0.706 5.035 4.320 0.014 0.000 0.291 240 A C -1.373 176.182 177.584 -0.047 0.000 1.096 240 A CA -0.741 51.304 52.037 0.013 0.000 0.684 240 A CB 1.050 20.088 19.000 0.064 0.000 1.282 240 A HN 0.807 nan 8.150 nan 0.000 0.412 241 L N 2.427 123.579 121.223 -0.117 0.000 2.342 241 L HA 0.260 4.609 4.340 0.014 0.000 0.285 241 L C 0.231 176.988 176.870 -0.188 0.000 1.095 241 L CA -0.151 54.595 54.840 -0.156 0.000 0.843 241 L CB 0.936 42.858 42.059 -0.229 0.000 1.201 241 L HN 0.600 nan 8.230 nan 0.000 0.445 242 V N 4.378 124.225 119.914 -0.111 0.000 2.825 242 V HA 0.047 4.175 4.120 0.014 0.000 0.246 242 V C 0.521 176.589 176.094 -0.043 0.000 1.068 242 V CA 0.562 62.812 62.300 -0.083 0.000 1.088 242 V CB -0.305 31.519 31.823 0.002 0.000 0.733 242 V HN 0.688 nan 8.190 nan 0.000 0.468 243 H N -0.650 118.328 119.070 -0.154 0.000 3.042 243 H HA 0.286 4.851 4.556 0.014 0.000 0.345 243 H C 0.289 175.525 175.328 -0.153 0.000 1.052 243 H CA 0.670 56.613 56.048 -0.176 0.000 1.311 243 H CB 2.443 32.102 29.762 -0.171 0.000 1.810 243 H HN 0.247 nan 8.280 nan 0.000 0.505 244 T N 1.418 115.597 114.554 -0.625 0.000 3.348 244 T HA 0.431 4.789 4.350 0.014 0.000 0.233 244 T C 0.910 175.306 174.700 -0.507 0.000 0.960 244 T CA 0.396 62.319 62.100 -0.296 0.000 1.343 244 T CB 0.616 69.466 68.868 -0.030 0.000 1.068 244 T HN 0.571 nan 8.240 nan 0.000 0.410 245 G N -0.623 107.725 108.800 -0.754 0.000 2.687 245 G HA2 0.595 4.563 3.960 0.014 0.000 0.291 245 G HA3 0.595 4.563 3.960 0.014 0.000 0.291 245 G C -1.999 172.423 174.900 -0.797 0.000 1.420 245 G CA -1.123 43.405 45.100 -0.953 0.000 0.796 245 G HN 0.343 nan 8.290 nan 0.000 0.485 246 Y N -0.814 119.288 120.300 -0.330 0.000 2.376 246 Y HA 0.689 5.247 4.550 0.013 0.000 0.325 246 Y C 0.544 176.352 175.900 -0.153 0.000 1.199 246 Y CA -0.510 57.511 58.100 -0.130 0.000 1.206 246 Y CB 1.850 40.292 38.460 -0.031 0.000 1.229 246 Y HN 0.233 nan 8.280 nan 0.000 0.480 247 I N 1.588 122.233 120.570 0.125 0.000 2.436 247 I HA 0.374 4.552 4.170 0.014 0.000 0.289 247 I C -0.754 175.354 176.117 -0.016 0.000 1.010 247 I CA -0.539 60.748 61.300 -0.022 0.000 1.098 247 I CB 1.968 39.941 38.000 -0.045 0.000 1.266 247 I HN 0.530 nan 8.210 nan 0.000 0.434 248 T N 5.782 120.244 114.554 -0.152 0.000 2.779 248 T HA 0.619 4.977 4.350 0.014 0.000 0.280 248 T C -0.676 173.931 174.700 -0.155 0.000 0.987 248 T CA -0.339 61.761 62.100 0.001 0.000 0.966 248 T CB 0.664 69.585 68.868 0.088 0.000 0.933 248 T HN 0.114 nan 8.240 nan 0.000 0.442 249 F N 1.500 121.571 119.950 0.202 0.000 2.480 249 F HA 0.765 5.302 4.527 0.017 0.000 0.329 249 F C 0.314 176.309 175.800 0.325 0.000 1.091 249 F CA -1.082 57.095 58.000 0.295 0.000 0.972 249 F CB 1.691 40.863 39.000 0.288 0.000 1.150 249 F HN 0.628 nan 8.300 nan 0.000 0.467 250 A N 2.978 126.138 122.820 0.566 0.000 2.429 250 A HA 0.608 4.936 4.320 0.014 0.000 0.289 250 A C -0.781 176.974 177.584 0.284 0.000 1.043 250 A CA -0.887 51.339 52.037 0.315 0.000 0.722 250 A CB 1.212 20.175 19.000 -0.060 0.000 1.243 250 A HN 0.668 nan 8.150 nan 0.000 0.415 251 R N 1.511 122.038 120.500 0.045 0.000 2.490 251 R HA 0.208 4.557 4.340 0.014 0.000 0.280 251 R C -0.132 176.230 176.300 0.103 0.000 1.077 251 R CA -0.398 55.519 56.100 -0.306 0.000 1.065 251 R CB 0.750 30.834 30.300 -0.360 0.000 1.003 251 R HN 0.730 nan 8.270 nan 0.000 0.470 252 R N 4.862 125.355 120.500 -0.012 0.000 2.265 252 R HA 0.116 4.464 4.340 0.014 0.000 0.314 252 R C 0.654 176.862 176.300 -0.154 0.000 1.053 252 R CA -0.109 55.910 56.100 -0.135 0.000 0.931 252 R CB -0.382 29.842 30.300 -0.126 0.000 1.024 252 R HN 0.771 nan 8.270 nan 0.000 0.457 253 I N 0.000 120.455 120.570 -0.192 0.000 2.984 253 I HA 0.000 4.179 4.170 0.014 0.000 0.288 253 I CA 0.000 61.223 61.300 -0.129 0.000 1.566 253 I CB 0.000 37.924 38.000 -0.127 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494