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 2zmk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.053 0.000 0.988 1 K CA 0.000 56.315 56.287 0.046 0.000 0.838 1 K CB 0.000 32.531 32.500 0.052 0.000 1.064 2 T N -0.520 114.061 114.554 0.046 0.000 2.881 2 T HA 0.747 5.097 4.350 0.000 0.000 0.291 2 T C -0.222 174.509 174.700 0.052 0.000 0.990 2 T CA -0.695 61.430 62.100 0.042 0.000 0.976 2 T CB 0.859 69.736 68.868 0.015 0.000 0.970 2 T HN 0.820 nan 8.240 nan 0.000 0.438 3 I N 2.962 123.581 120.570 0.081 0.000 2.577 3 I HA 0.781 4.951 4.170 0.000 0.000 0.305 3 I C -0.417 175.753 176.117 0.088 0.000 0.986 3 I CA -0.199 61.173 61.300 0.120 0.000 1.189 3 I CB 1.688 39.806 38.000 0.197 0.000 1.355 3 I HN 1.112 nan 8.210 nan 0.000 0.476 4 S N 5.493 121.252 115.700 0.097 0.000 2.597 4 S HA 0.651 5.121 4.470 0.000 0.000 0.274 4 S C -1.131 173.489 174.600 0.033 0.000 1.132 4 S CA -0.799 57.379 58.200 -0.038 0.000 0.835 4 S CB 1.393 64.520 63.200 -0.120 0.000 1.092 4 S HN 0.770 nan 8.310 nan 0.000 0.457 5 F N -0.496 119.322 119.950 -0.220 0.000 2.713 5 F HA 0.884 5.411 4.527 0.000 0.000 0.311 5 F C -1.133 174.434 175.800 -0.389 0.000 1.141 5 F CA -0.838 56.951 58.000 -0.351 0.000 0.939 5 F CB 1.153 39.841 39.000 -0.519 0.000 1.325 5 F HN 0.862 nan 8.300 nan 0.000 0.453 6 N N 0.094 118.634 118.700 -0.266 0.000 2.308 6 N HA 0.685 5.425 4.740 0.000 0.000 0.283 6 N C -2.386 172.868 175.510 -0.428 0.000 1.105 6 N CA -0.554 52.341 53.050 -0.258 0.000 0.840 6 N CB 1.863 40.252 38.487 -0.163 0.000 1.633 6 N HN 0.630 nan 8.380 nan 0.000 0.476 7 F N 1.790 121.734 119.950 -0.010 0.000 2.610 7 F HA 0.418 4.945 4.527 0.000 0.000 0.355 7 F C 0.998 176.652 175.800 -0.243 0.000 1.140 7 F CA -0.672 57.230 58.000 -0.163 0.000 1.037 7 F CB 1.471 40.311 39.000 -0.266 0.000 1.287 7 F HN 0.583 nan 8.300 nan 0.000 0.457 8 N N 1.541 120.205 118.700 -0.060 0.000 2.463 8 N HA -0.025 4.715 4.740 0.000 0.000 0.181 8 N C 0.042 175.469 175.510 -0.138 0.000 1.078 8 N CA 0.237 53.248 53.050 -0.064 0.000 0.902 8 N CB 0.324 38.792 38.487 -0.030 0.000 0.970 8 N HN 0.553 nan 8.380 nan 0.000 0.451 9 Q N -0.353 119.276 119.800 -0.284 0.000 2.829 9 Q HA 0.180 4.520 4.340 0.000 0.000 0.296 9 Q C -1.929 173.725 176.000 -0.575 0.000 0.893 9 Q CA -0.596 54.998 55.803 -0.349 0.000 0.772 9 Q CB 0.462 29.124 28.738 -0.125 0.000 1.489 9 Q HN -0.098 nan 8.270 nan 0.000 0.420 10 F N 1.252 121.146 119.950 -0.093 0.000 2.458 10 F HA 0.536 5.063 4.527 0.000 0.000 0.336 10 F C 0.455 176.171 175.800 -0.139 0.000 1.114 10 F CA -0.503 57.410 58.000 -0.144 0.000 0.987 10 F CB 1.275 40.218 39.000 -0.095 0.000 1.130 10 F HN 0.362 nan 8.300 nan 0.000 0.458 11 H N 1.163 120.393 119.070 0.267 0.000 2.508 11 H HA 0.298 4.854 4.556 0.000 0.000 0.344 11 H C -0.335 175.077 175.328 0.141 0.000 1.192 11 H CA -0.758 55.393 56.048 0.171 0.000 1.290 11 H CB 0.950 30.799 29.762 0.144 0.000 1.571 11 H HN 0.508 nan 8.280 nan 0.000 0.555 12 Q N 1.125 121.069 119.800 0.241 0.000 2.313 12 Q HA -0.024 4.316 4.340 0.000 0.000 0.266 12 Q C -0.074 176.002 176.000 0.127 0.000 0.989 12 Q CA -0.083 55.804 55.803 0.141 0.000 0.890 12 Q CB 0.474 29.272 28.738 0.100 0.000 1.200 12 Q HN 0.602 nan 8.270 nan 0.000 0.396 13 N N 1.998 120.753 118.700 0.092 0.000 2.573 13 N HA -0.219 4.521 4.740 0.000 0.000 0.280 13 N C -1.300 174.273 175.510 0.105 0.000 1.187 13 N CA 0.411 53.505 53.050 0.073 0.000 0.717 13 N CB -0.159 38.359 38.487 0.052 0.000 0.899 13 N HN 0.567 nan 8.380 nan 0.000 0.546 14 E N 0.775 121.050 120.200 0.125 0.000 2.313 14 E HA 0.192 4.543 4.350 0.000 0.000 0.276 14 E C 0.695 177.360 176.600 0.108 0.000 1.031 14 E CA -0.357 56.148 56.400 0.176 0.000 0.857 14 E CB 1.020 30.858 29.700 0.230 0.000 1.040 14 E HN 0.392 nan 8.360 nan 0.000 0.408 15 E N 2.418 122.678 120.200 0.101 0.000 2.427 15 E HA -0.073 4.277 4.350 0.000 0.000 0.196 15 E C 0.751 177.348 176.600 -0.006 0.000 1.028 15 E CA 0.915 57.337 56.400 0.036 0.000 0.864 15 E CB 0.213 29.929 29.700 0.027 0.000 0.813 15 E HN 0.577 nan 8.360 nan 0.000 0.514 16 Q N -0.853 118.980 119.800 0.055 0.000 2.408 16 Q HA 0.223 4.563 4.340 0.000 0.000 0.205 16 Q C -0.137 175.828 176.000 -0.059 0.000 0.919 16 Q CA 0.058 55.844 55.803 -0.028 0.000 0.932 16 Q CB 0.713 29.579 28.738 0.214 0.000 1.058 16 Q HN 0.200 nan 8.270 nan 0.000 0.517 17 L N 0.710 121.943 121.223 0.016 0.000 2.334 17 L HA 0.448 4.788 4.340 0.000 0.000 0.273 17 L C -0.249 176.596 176.870 -0.043 0.000 1.013 17 L CA -0.816 54.020 54.840 -0.008 0.000 0.816 17 L CB 1.493 43.539 42.059 -0.021 0.000 1.278 17 L HN -0.222 nan 8.230 nan 0.000 0.431 18 K N 3.488 123.861 120.400 -0.046 0.000 2.449 18 K HA 0.435 4.755 4.320 0.000 0.000 0.257 18 K C -1.397 175.181 176.600 -0.036 0.000 0.989 18 K CA -0.698 55.559 56.287 -0.050 0.000 0.916 18 K CB 1.121 33.582 32.500 -0.066 0.000 1.136 18 K HN 0.305 nan 8.250 nan 0.000 0.439 19 L N 3.220 124.421 121.223 -0.036 0.000 2.325 19 L HA 0.433 4.773 4.340 0.000 0.000 0.279 19 L C 0.262 177.116 176.870 -0.027 0.000 1.054 19 L CA -0.092 54.726 54.840 -0.037 0.000 0.804 19 L CB 1.450 43.482 42.059 -0.045 0.000 1.200 19 L HN 0.494 nan 8.230 nan 0.000 0.436 20 Q N 2.951 122.738 119.800 -0.022 0.000 2.397 20 Q HA 0.643 4.983 4.340 0.000 0.000 0.275 20 Q C -0.416 175.573 176.000 -0.019 0.000 1.090 20 Q CA -0.977 54.815 55.803 -0.018 0.000 0.809 20 Q CB 2.632 31.363 28.738 -0.013 0.000 1.362 20 Q HN 0.420 nan 8.270 nan 0.000 0.431 21 R N 0.655 121.144 120.500 -0.018 0.000 3.910 21 R HA -0.217 4.123 4.340 0.000 0.000 0.415 21 R C 0.266 176.558 176.300 -0.013 0.000 0.241 21 R CA 1.673 57.762 56.100 -0.017 0.000 1.327 21 R CB -1.523 28.764 30.300 -0.021 0.000 1.012 21 R HN 0.849 nan 8.270 nan 0.000 0.557 22 D N 1.618 122.012 120.400 -0.010 0.000 2.371 22 D HA 0.171 4.811 4.640 0.000 0.000 0.221 22 D C 0.516 176.813 176.300 -0.006 0.000 0.986 22 D CA 1.071 55.070 54.000 -0.001 0.000 0.899 22 D CB -0.253 40.553 40.800 0.011 0.000 0.902 22 D HN 0.574 nan 8.370 nan 0.000 0.530 23 A N 1.076 123.885 122.820 -0.019 0.000 2.540 23 A HA 0.320 4.640 4.320 0.000 0.000 0.239 23 A C 0.650 178.211 177.584 -0.039 0.000 1.061 23 A CA 0.123 52.138 52.037 -0.037 0.000 0.758 23 A CB 0.183 19.152 19.000 -0.052 0.000 0.991 23 A HN 0.225 nan 8.150 nan 0.000 0.502 24 R N 1.604 122.074 120.500 -0.050 0.000 2.664 24 R HA 0.546 4.886 4.340 0.000 0.000 0.266 24 R C -2.062 174.208 176.300 -0.051 0.000 1.046 24 R CA -0.796 55.282 56.100 -0.037 0.000 0.885 24 R CB 0.949 31.242 30.300 -0.011 0.000 1.254 24 R HN 0.586 nan 8.270 nan 0.000 0.465 25 I N 3.457 124.011 120.570 -0.028 0.000 2.321 25 I HA 0.213 4.383 4.170 0.000 0.000 0.291 25 I C 0.777 176.913 176.117 0.032 0.000 0.998 25 I CA -0.610 60.686 61.300 -0.007 0.000 1.227 25 I CB 1.864 39.880 38.000 0.026 0.000 1.368 25 I HN 0.801 nan 8.210 nan 0.000 0.466 26 S N 3.705 119.430 115.700 0.041 0.000 2.626 26 S HA 0.187 4.657 4.470 0.000 0.000 0.257 26 S C 1.120 175.762 174.600 0.070 0.000 1.288 26 S CA -0.435 57.795 58.200 0.050 0.000 0.980 26 S CB 1.163 64.392 63.200 0.047 0.000 0.975 26 S HN 0.593 nan 8.310 nan 0.000 0.577 27 S N 1.334 117.071 115.700 0.062 0.000 2.387 27 S HA -0.036 4.434 4.470 0.000 0.000 0.226 27 S C 1.573 176.221 174.600 0.081 0.000 1.026 27 S CA 0.655 58.896 58.200 0.068 0.000 0.972 27 S CB -0.667 62.565 63.200 0.052 0.000 0.814 27 S HN 0.720 nan 8.310 nan 0.000 0.477 28 N N 1.603 120.348 118.700 0.075 0.000 2.609 28 N HA 0.009 4.749 4.740 0.000 0.000 0.190 28 N C 0.966 176.537 175.510 0.103 0.000 1.157 28 N CA 0.968 54.065 53.050 0.079 0.000 0.918 28 N CB -0.276 38.251 38.487 0.066 0.000 0.978 28 N HN 0.569 nan 8.380 nan 0.000 0.448 29 S N -1.015 114.760 115.700 0.125 0.000 3.391 29 S HA -0.144 4.326 4.470 0.000 0.000 0.283 29 S C 0.262 174.990 174.600 0.214 0.000 1.272 29 S CA 0.794 59.092 58.200 0.162 0.000 0.912 29 S CB -2.238 nan 63.200 nan 0.000 1.109 29 S HN 0.345 nan 8.310 nan 0.000 0.648 30 V N -0.841 119.176 119.914 0.173 0.000 2.612 30 V HA 0.925 5.045 4.120 0.000 0.000 0.301 30 V C 0.236 176.379 176.094 0.081 0.000 1.046 30 V CA -1.122 61.294 62.300 0.193 0.000 0.946 30 V CB 1.734 33.626 31.823 0.115 0.000 1.003 30 V HN 1.213 nan 8.190 nan 0.000 0.459 31 L N 4.428 125.619 121.223 -0.053 0.000 2.295 31 L HA 0.494 4.834 4.340 0.000 0.000 0.288 31 L C 0.243 176.999 176.870 -0.191 0.000 1.079 31 L CA 0.338 54.973 54.840 -0.341 0.000 0.830 31 L CB 0.017 41.511 42.059 -0.941 0.000 1.200 31 L HN 0.850 nan 8.230 nan 0.000 0.438 32 E N 5.895 126.029 120.200 -0.110 0.000 2.014 32 E HA 0.130 4.480 4.350 0.000 0.000 0.275 32 E C 0.796 177.365 176.600 -0.051 0.000 0.997 32 E CA -0.201 56.170 56.400 -0.049 0.000 0.804 32 E CB 1.030 30.724 29.700 -0.010 0.000 1.090 32 E HN 0.726 nan 8.360 nan 0.000 0.401 33 L N 1.777 122.974 121.223 -0.043 0.000 2.046 33 L HA -0.088 4.252 4.340 0.000 0.000 0.208 33 L C 1.444 178.325 176.870 0.018 0.000 1.077 33 L CA 1.123 55.944 54.840 -0.032 0.000 0.747 33 L CB -0.454 41.583 42.059 -0.037 0.000 0.896 33 L HN 0.489 nan 8.230 nan 0.000 0.432 34 T N -3.206 111.399 114.554 0.085 0.000 2.940 34 T HA 0.290 4.640 4.350 0.000 0.000 0.288 34 T C -0.114 174.637 174.700 0.086 0.000 1.033 34 T CA -1.009 61.155 62.100 0.107 0.000 1.033 34 T CB 1.973 70.975 68.868 0.225 0.000 1.079 34 T HN -0.108 nan 8.240 nan 0.000 0.496 35 K N 0.742 121.190 120.400 0.079 0.000 2.511 35 K HA 0.270 4.590 4.320 0.000 0.000 0.280 35 K C -0.895 175.752 176.600 0.077 0.000 1.008 35 K CA -0.009 56.321 56.287 0.072 0.000 1.050 35 K CB 0.717 33.264 32.500 0.078 0.000 0.889 35 K HN 0.506 nan 8.250 nan 0.000 0.484 36 V N 5.066 125.016 119.914 0.059 0.000 2.567 36 V HA 0.252 4.373 4.120 0.000 0.000 0.298 36 V C -1.041 175.082 176.094 0.048 0.000 1.047 36 V CA -0.764 61.567 62.300 0.052 0.000 0.880 36 V CB 1.758 33.601 31.823 0.032 0.000 1.009 36 V HN 0.463 nan 8.190 nan 0.000 0.429 37 V N 3.569 123.517 119.914 0.056 0.000 2.370 37 V HA 0.604 4.724 4.120 0.000 0.000 0.283 37 V C 0.385 176.504 176.094 0.042 0.000 1.023 37 V CA 0.142 62.471 62.300 0.049 0.000 0.857 37 V CB 0.653 32.508 31.823 0.054 0.000 0.985 37 V HN 1.053 nan 8.190 nan 0.000 0.443 38 N N 3.804 122.524 118.700 0.033 0.000 2.727 38 N HA -0.198 4.543 4.740 0.000 0.000 0.249 38 N C 1.065 176.590 175.510 0.026 0.000 1.048 38 N CA 0.635 53.702 53.050 0.028 0.000 0.714 38 N CB -1.118 37.386 38.487 0.028 0.000 0.959 38 N HN 1.888 nan 8.380 nan 0.000 0.544 39 G N -2.029 106.784 108.800 0.023 0.000 2.143 39 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 39 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 39 G C -0.057 174.847 174.900 0.006 0.000 0.981 39 G CA 0.307 45.414 45.100 0.011 0.000 0.665 39 G HN 0.411 nan 8.290 nan 0.000 0.528 40 V N 2.411 122.343 119.914 0.029 0.000 2.487 40 V HA 0.558 4.678 4.120 0.000 0.000 0.298 40 V C -1.862 174.275 176.094 0.071 0.000 1.028 40 V CA -1.673 60.655 62.300 0.047 0.000 0.860 40 V CB 2.413 34.303 31.823 0.111 0.000 0.991 40 V HN 0.172 nan 8.190 nan 0.000 0.427 41 P HA 0.161 nan 4.420 nan 0.000 0.276 41 P C -0.359 177.048 177.300 0.179 0.000 1.230 41 P CA 0.204 63.357 63.100 0.089 0.000 0.776 41 P CB 1.308 33.026 31.700 0.029 0.000 0.888 42 T N 3.141 117.802 114.554 0.178 0.000 2.944 42 T HA 0.541 4.891 4.350 0.000 0.000 0.284 42 T C -0.229 174.666 174.700 0.325 0.000 1.010 42 T CA -0.709 61.531 62.100 0.233 0.000 1.025 42 T CB 0.262 69.257 68.868 0.211 0.000 1.079 42 T HN 0.418 nan 8.240 nan 0.000 0.516 43 W N 3.051 124.385 121.300 0.057 0.000 2.030 43 W HA 0.400 5.060 4.660 0.000 0.000 0.412 43 W C 0.372 176.904 176.519 0.021 0.000 1.715 43 W CA -1.367 56.001 57.345 0.038 0.000 1.895 43 W CB -1.546 27.922 29.460 0.013 0.000 1.381 43 W HN 0.817 nan 8.180 nan 0.000 0.717 44 N N 0.033 118.576 118.700 -0.262 0.000 2.716 44 N HA -0.247 4.493 4.740 0.000 0.000 0.250 44 N C -1.223 174.199 175.510 -0.147 0.000 1.033 44 N CA 1.262 54.059 53.050 -0.421 0.000 0.727 44 N CB -1.229 36.791 38.487 -0.780 0.000 0.950 44 N HN 0.709 nan 8.380 nan 0.000 0.541 45 S N -0.620 115.059 115.700 -0.035 0.000 2.513 45 S HA 0.821 5.291 4.470 0.000 0.000 0.299 45 S C -0.737 173.862 174.600 -0.002 0.000 1.087 45 S CA 0.019 58.223 58.200 0.007 0.000 1.012 45 S CB 1.529 64.772 63.200 0.072 0.000 1.044 45 S HN 0.253 nan 8.310 nan 0.000 0.485 46 T N 2.462 117.009 114.554 -0.012 0.000 2.993 46 T HA 0.742 5.092 4.350 0.000 0.000 0.312 46 T C -0.436 174.253 174.700 -0.019 0.000 1.115 46 T CA -0.684 61.403 62.100 -0.022 0.000 1.027 46 T CB 1.586 70.432 68.868 -0.037 0.000 1.116 46 T HN 0.943 nan 8.240 nan 0.000 0.464 47 G N 1.796 110.581 108.800 -0.025 0.000 2.720 47 G HA2 0.732 4.692 3.960 0.000 0.000 0.295 47 G HA3 0.732 4.692 3.960 0.000 0.000 0.295 47 G C -1.739 173.146 174.900 -0.025 0.000 1.437 47 G CA -0.905 44.181 45.100 -0.023 0.000 0.886 47 G HN 0.644 nan 8.290 nan 0.000 0.509 48 R N -0.594 119.899 120.500 -0.011 0.000 2.808 48 R HA 0.842 5.182 4.340 0.000 0.000 0.272 48 R C -0.940 175.372 176.300 0.021 0.000 0.995 48 R CA -0.884 55.233 56.100 0.029 0.000 0.917 48 R CB 2.658 32.993 30.300 0.058 0.000 1.217 48 R HN 0.874 nan 8.270 nan 0.000 0.471 49 A N 2.344 125.195 122.820 0.051 0.000 2.414 49 A HA 0.546 4.866 4.320 0.000 0.000 0.286 49 A C -1.439 176.163 177.584 0.030 0.000 1.073 49 A CA -0.657 51.386 52.037 0.010 0.000 0.727 49 A CB 0.959 19.927 19.000 -0.053 0.000 1.215 49 A HN 0.315 nan 8.150 nan 0.000 0.430 50 L N 1.742 122.975 121.223 0.018 0.000 2.342 50 L HA 0.418 4.758 4.340 0.000 0.000 0.271 50 L C -0.196 176.728 176.870 0.090 0.000 1.008 50 L CA -0.675 54.162 54.840 -0.005 0.000 0.818 50 L CB 1.094 43.110 42.059 -0.071 0.000 1.296 50 L HN 0.789 nan 8.230 nan 0.000 0.427 51 Y N 1.394 121.700 120.300 0.011 0.000 2.526 51 Y HA 0.183 4.733 4.550 0.000 0.000 0.330 51 Y C 1.303 177.116 175.900 -0.145 0.000 1.156 51 Y CA 0.324 58.355 58.100 -0.116 0.000 1.419 51 Y CB 1.260 39.511 38.460 -0.350 0.000 1.250 51 Y HN 0.785 nan 8.280 nan 0.000 0.540 52 A N 5.975 128.430 122.820 -0.608 0.000 1.917 52 A HA -0.154 4.166 4.320 0.000 0.000 0.219 52 A C 1.050 178.370 177.584 -0.440 0.000 1.182 52 A CA 1.379 53.141 52.037 -0.458 0.000 0.633 52 A CB -0.464 18.294 19.000 -0.402 0.000 0.819 52 A HN 0.739 nan 8.150 nan 0.000 0.448 53 K N 0.312 120.306 120.400 -0.677 0.000 2.118 53 K HA 0.385 4.705 4.320 0.000 0.000 0.264 53 K C -2.695 173.855 176.600 -0.083 0.000 1.000 53 K CA -2.029 54.079 56.287 -0.298 0.000 0.929 53 K CB 0.694 33.070 32.500 -0.207 0.000 1.021 53 K HN 0.202 nan 8.250 nan 0.000 0.463 54 P HA 0.090 nan 4.420 nan 0.000 0.281 54 P C -0.790 176.535 177.300 0.043 0.000 1.249 54 P CA -0.532 62.560 63.100 -0.013 0.000 0.810 54 P CB 1.159 32.836 31.700 -0.040 0.000 1.008 55 V N -0.399 119.536 119.914 0.035 0.000 2.715 55 V HA 0.472 4.592 4.120 0.000 0.000 0.310 55 V C -0.263 175.866 176.094 0.059 0.000 1.054 55 V CA -0.981 61.365 62.300 0.077 0.000 0.928 55 V CB 1.627 33.504 31.823 0.090 0.000 1.007 55 V HN 0.511 nan 8.190 nan 0.000 0.437 56 Q N 1.905 121.752 119.800 0.078 0.000 2.360 56 Q HA 0.427 4.767 4.340 0.000 0.000 0.254 56 Q C 0.623 176.698 176.000 0.126 0.000 0.975 56 Q CA -0.326 55.508 55.803 0.051 0.000 0.912 56 Q CB 1.801 30.551 28.738 0.021 0.000 1.212 56 Q HN 1.017 nan 8.270 nan 0.000 0.452 57 V N 2.811 122.824 119.914 0.165 0.000 2.878 57 V HA 0.221 4.341 4.120 0.000 0.000 0.250 57 V C 0.312 176.659 176.094 0.421 0.000 1.075 57 V CA 0.172 62.652 62.300 0.299 0.000 1.096 57 V CB -0.572 31.448 31.823 0.327 0.000 0.724 57 V HN 0.694 nan 8.190 nan 0.000 0.467 58 W N -0.334 121.025 121.300 0.099 0.000 3.137 58 W HA 0.701 5.362 4.660 0.000 0.000 0.324 58 W C -2.341 174.219 176.519 0.068 0.000 1.253 58 W CA -1.322 56.078 57.345 0.091 0.000 1.183 58 W CB 1.372 30.888 29.460 0.092 0.000 1.424 58 W HN 0.070 nan 8.180 nan 0.000 0.566 59 D N 0.745 121.259 120.400 0.190 0.000 2.408 59 D HA 0.339 4.979 4.640 0.000 0.000 0.243 59 D C 1.115 177.476 176.300 0.100 0.000 1.075 59 D CA -0.242 53.753 54.000 -0.009 0.000 0.832 59 D CB 2.205 43.033 40.800 0.047 0.000 1.162 59 D HN 0.354 nan 8.370 nan 0.000 0.515 60 S N 1.529 117.163 115.700 -0.110 0.000 2.481 60 S HA -0.121 4.349 4.470 0.000 0.000 0.231 60 S C 1.541 176.202 174.600 0.102 0.000 0.996 60 S CA 0.809 59.057 58.200 0.081 0.000 0.942 60 S CB -0.176 62.985 63.200 -0.065 0.000 0.768 60 S HN 0.498 nan 8.310 nan 0.000 0.520 61 T N 2.636 117.219 114.554 0.048 0.000 2.770 61 T HA -0.051 4.299 4.350 0.000 0.000 0.263 61 T C 2.218 176.961 174.700 0.072 0.000 1.039 61 T CA 1.924 64.053 62.100 0.048 0.000 1.142 61 T CB -0.703 68.179 68.868 0.024 0.000 0.868 61 T HN 0.843 nan 8.240 nan 0.000 0.435 62 T N -1.653 112.954 114.554 0.088 0.000 3.051 62 T HA 0.403 4.753 4.350 0.000 0.000 0.255 62 T C 1.913 176.687 174.700 0.122 0.000 1.085 62 T CA 0.928 63.083 62.100 0.092 0.000 1.109 62 T CB -0.019 68.899 68.868 0.083 0.000 0.921 62 T HN 0.521 nan 8.240 nan 0.000 0.488 63 G N 1.676 110.588 108.800 0.187 0.000 2.176 63 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 63 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 63 G C -0.087 174.937 174.900 0.207 0.000 0.979 63 G CA -0.036 45.194 45.100 0.217 0.000 0.641 63 G HN 0.684 nan 8.290 nan 0.000 0.530 64 N N -0.201 118.618 118.700 0.197 0.000 2.518 64 N HA 0.428 5.169 4.740 0.000 0.000 0.266 64 N C -0.169 175.497 175.510 0.260 0.000 1.196 64 N CA 0.306 53.463 53.050 0.178 0.000 0.947 64 N CB 2.234 40.804 38.487 0.138 0.000 1.098 64 N HN 0.290 nan 8.380 nan 0.000 0.450 65 V N 1.403 121.452 119.914 0.224 0.000 2.667 65 V HA 0.729 4.849 4.120 0.000 0.000 0.308 65 V C -0.387 175.871 176.094 0.273 0.000 1.048 65 V CA -0.552 61.922 62.300 0.290 0.000 0.928 65 V CB 1.414 33.373 31.823 0.225 0.000 1.004 65 V HN 0.747 nan 8.190 nan 0.000 0.444 66 A N 4.383 127.400 122.820 0.328 0.000 2.322 66 A HA 0.755 5.075 4.320 0.000 0.000 0.269 66 A C 0.270 178.079 177.584 0.375 0.000 1.094 66 A CA -0.213 52.007 52.037 0.305 0.000 0.807 66 A CB 0.640 19.826 19.000 0.310 0.000 1.047 66 A HN 0.987 nan 8.150 nan 0.000 0.487 67 S N -0.038 115.815 115.700 0.255 0.000 2.565 67 S HA 0.803 5.273 4.470 0.000 0.000 0.290 67 S C -0.747 173.987 174.600 0.224 0.000 1.150 67 S CA -0.249 58.056 58.200 0.176 0.000 1.058 67 S CB 0.768 63.980 63.200 0.020 0.000 1.032 67 S HN 0.887 nan 8.310 nan 0.000 0.510 68 F N -0.152 119.852 119.950 0.090 0.000 2.686 68 F HA 0.801 5.328 4.527 0.000 0.000 0.311 68 F C -1.029 174.690 175.800 -0.135 0.000 1.128 68 F CA -0.993 56.948 58.000 -0.099 0.000 0.946 68 F CB 1.312 40.242 39.000 -0.117 0.000 1.336 68 F HN 0.536 nan 8.300 nan 0.000 0.457 69 E N 0.809 121.010 120.200 0.002 0.000 2.308 69 E HA 0.526 4.876 4.350 0.000 0.000 0.275 69 E C -1.958 174.598 176.600 -0.074 0.000 0.890 69 E CA -0.638 55.725 56.400 -0.063 0.000 0.754 69 E CB 2.420 32.039 29.700 -0.136 0.000 1.207 69 E HN 0.950 nan 8.360 nan 0.000 0.426 70 T N 3.153 117.743 114.554 0.059 0.000 2.933 70 T HA 0.603 4.953 4.350 0.000 0.000 0.305 70 T C -1.431 173.378 174.700 0.181 0.000 1.092 70 T CA -0.567 61.627 62.100 0.157 0.000 1.008 70 T CB 0.964 70.056 68.868 0.373 0.000 1.102 70 T HN 0.475 nan 8.240 nan 0.000 0.469 71 R N 2.602 123.272 120.500 0.284 0.000 2.686 71 R HA 0.791 5.131 4.340 0.000 0.000 0.283 71 R C -1.285 175.309 176.300 0.489 0.000 0.978 71 R CA -0.750 55.467 56.100 0.195 0.000 0.897 71 R CB 1.727 32.063 30.300 0.061 0.000 1.192 71 R HN 0.645 nan 8.270 nan 0.000 0.457 72 F N -1.998 118.093 119.950 0.235 0.000 2.713 72 F HA 0.689 5.216 4.527 0.000 0.000 0.311 72 F C -1.180 174.677 175.800 0.096 0.000 1.141 72 F CA -0.997 57.168 58.000 0.275 0.000 0.939 72 F CB 1.744 40.977 39.000 0.388 0.000 1.325 72 F HN 0.216 nan 8.300 nan 0.000 0.453 73 S N 1.278 117.149 115.700 0.285 0.000 2.521 73 S HA 0.828 5.298 4.470 0.000 0.000 0.295 73 S C -1.331 173.378 174.600 0.182 0.000 1.098 73 S CA -0.599 57.624 58.200 0.039 0.000 0.999 73 S CB 1.561 64.761 63.200 0.001 0.000 1.034 73 S HN 0.750 nan 8.310 nan 0.000 0.483 74 F N -0.279 119.684 119.950 0.020 0.000 2.650 74 F HA 0.913 5.440 4.527 0.000 0.000 0.320 74 F C -0.497 175.311 175.800 0.014 0.000 1.091 74 F CA -1.086 56.922 58.000 0.014 0.000 0.962 74 F CB 1.289 40.289 39.000 0.000 0.000 1.363 74 F HN 0.447 nan 8.300 nan 0.000 0.482 75 S N 1.065 117.018 115.700 0.421 0.000 2.548 75 S HA 0.781 5.251 4.470 0.000 0.000 0.276 75 S C -1.580 173.218 174.600 0.329 0.000 1.129 75 S CA -0.577 57.800 58.200 0.295 0.000 0.931 75 S CB 0.988 64.265 63.200 0.130 0.000 1.068 75 S HN 0.680 nan 8.310 nan 0.000 0.480 76 I N 4.029 124.784 120.570 0.308 0.000 2.439 76 I HA 0.461 4.631 4.170 0.000 0.000 0.283 76 I C -0.055 176.105 176.117 0.072 0.000 1.023 76 I CA -0.528 60.864 61.300 0.154 0.000 1.100 76 I CB 1.691 39.831 38.000 0.234 0.000 1.238 76 I HN 0.467 nan 8.210 nan 0.000 0.445 77 R N 5.489 125.978 120.500 -0.018 0.000 2.338 77 R HA 0.436 4.776 4.340 0.000 0.000 0.317 77 R C -0.797 175.447 176.300 -0.094 0.000 0.968 77 R CA -0.490 55.583 56.100 -0.045 0.000 0.849 77 R CB 1.188 31.452 30.300 -0.060 0.000 1.128 77 R HN 0.561 nan 8.270 nan 0.000 0.448 78 Q N 5.065 124.814 119.800 -0.085 0.000 2.560 78 Q HA 0.207 4.548 4.340 0.000 0.000 0.238 78 Q C -1.910 173.977 176.000 -0.189 0.000 1.079 78 Q CA -1.821 53.921 55.803 -0.102 0.000 0.866 78 Q CB 1.895 30.620 28.738 -0.020 0.000 1.153 78 Q HN 0.485 nan 8.270 nan 0.000 0.530 79 P HA -0.138 nan 4.420 nan 0.000 0.217 79 P C -0.473 176.502 177.300 -0.543 0.000 1.150 79 P CA 1.140 63.873 63.100 -0.612 0.000 0.832 79 P CB 0.286 31.331 31.700 -1.091 0.000 0.787 80 F N -0.048 119.901 119.950 -0.002 0.000 2.293 80 F HA 0.313 4.840 4.527 0.000 0.000 0.370 80 F C -1.159 174.643 175.800 0.003 0.000 1.090 80 F CA -2.994 55.001 58.000 -0.009 0.000 1.133 80 F CB 0.099 39.086 39.000 -0.021 0.000 1.360 80 F HN -0.048 nan 8.300 nan 0.000 0.489 81 P HA -0.159 nan 4.420 nan 0.000 0.215 81 P C 0.510 177.863 177.300 0.088 0.000 1.153 81 P CA 1.334 64.484 63.100 0.084 0.000 0.853 81 P CB 0.197 31.928 31.700 0.051 0.000 0.788 82 R N 0.502 121.048 120.500 0.075 0.000 2.778 82 R HA 0.452 4.792 4.340 0.000 0.000 0.277 82 R C -2.014 174.267 176.300 -0.033 0.000 0.977 82 R CA -1.654 54.456 56.100 0.017 0.000 0.950 82 R CB -0.765 29.533 30.300 -0.004 0.000 1.165 82 R HN 0.080 nan 8.270 nan 0.000 0.474 83 P HA -0.050 nan 4.420 nan 0.000 0.220 83 P C -0.458 176.769 177.300 -0.121 0.000 1.152 83 P CA 1.282 64.246 63.100 -0.226 0.000 0.812 83 P CB 0.095 31.520 31.700 -0.459 0.000 0.792 84 H N -3.636 115.508 119.070 0.124 0.000 3.156 84 H HA 0.404 4.960 4.556 0.000 0.000 0.319 84 H C -3.385 172.059 175.328 0.193 0.000 1.067 84 H CA -2.159 53.994 56.048 0.176 0.000 1.417 84 H CB 0.360 30.288 29.762 0.276 0.000 2.050 84 H HN -0.190 nan 8.280 nan 0.000 0.473 85 P HA 0.474 nan 4.420 nan 0.000 0.274 85 P C -0.801 176.664 177.300 0.276 0.000 1.237 85 P CA -0.009 63.249 63.100 0.264 0.000 0.793 85 P CB 1.061 32.867 31.700 0.177 0.000 0.977 86 A N 1.026 123.971 122.820 0.208 0.000 2.608 86 A HA 0.458 4.778 4.320 0.000 0.000 0.292 86 A C -0.627 177.090 177.584 0.221 0.000 1.066 86 A CA -0.293 51.833 52.037 0.148 0.000 0.676 86 A CB 0.722 19.612 19.000 -0.183 0.000 1.277 86 A HN 0.428 nan 8.150 nan 0.000 0.413 87 D N -0.595 119.946 120.400 0.235 0.000 2.469 87 D HA 0.454 5.094 4.640 0.000 0.000 0.240 87 D C 0.712 177.243 176.300 0.386 0.000 1.087 87 D CA 1.460 55.577 54.000 0.196 0.000 0.876 87 D CB 1.008 41.808 40.800 0.000 0.000 1.160 87 D HN 1.414 nan 8.370 nan 0.000 0.497 88 G N -0.018 109.010 108.800 0.379 0.000 2.353 88 G HA2 0.300 4.260 3.960 0.000 0.000 0.424 88 G HA3 0.300 4.260 3.960 0.000 0.000 0.424 88 G C -1.895 172.975 174.900 -0.051 0.000 1.320 88 G CA -0.618 44.676 45.100 0.325 0.000 0.995 88 G HN 0.314 nan 8.290 nan 0.000 0.580 89 L N -1.734 119.430 121.223 -0.099 0.000 2.327 89 L HA 1.020 5.360 4.340 0.000 0.000 0.258 89 L C 0.106 176.871 176.870 -0.176 0.000 1.024 89 L CA -1.115 53.607 54.840 -0.198 0.000 0.825 89 L CB 1.906 43.874 42.059 -0.152 0.000 1.386 89 L HN 2.030 nan 8.230 nan 0.000 0.417 90 V N -1.290 118.558 119.914 -0.111 0.000 3.114 90 V HA 0.694 4.814 4.120 0.000 0.000 0.308 90 V C -1.271 174.940 176.094 0.196 0.000 1.168 90 V CA -0.616 61.683 62.300 -0.002 0.000 1.015 90 V CB 1.795 33.462 31.823 -0.259 0.000 1.050 90 V HN 1.011 nan 8.190 nan 0.000 0.433 91 F N 5.305 125.334 119.950 0.132 0.000 2.436 91 F HA 0.926 5.453 4.527 0.000 0.000 0.340 91 F C -0.928 174.929 175.800 0.095 0.000 1.113 91 F CA -1.284 56.660 58.000 -0.095 0.000 1.022 91 F CB 1.553 40.542 39.000 -0.020 0.000 1.128 91 F HN 0.794 nan 8.300 nan 0.000 0.466 92 F N 5.144 124.442 119.950 -1.086 0.000 2.662 92 F HA 0.800 5.327 4.527 0.000 0.000 0.312 92 F C -2.080 173.297 175.800 -0.705 0.000 1.113 92 F CA -1.994 55.612 58.000 -0.656 0.000 0.951 92 F CB 1.079 39.879 39.000 -0.334 0.000 1.344 92 F HN 0.306 nan 8.300 nan 0.000 0.462 93 I N 2.201 122.577 120.570 -0.324 0.000 2.465 93 I HA 0.821 4.991 4.170 0.000 0.000 0.291 93 I C -0.473 175.679 176.117 0.059 0.000 1.014 93 I CA -0.906 60.219 61.300 -0.291 0.000 1.093 93 I CB 1.600 39.532 38.000 -0.113 0.000 1.267 93 I HN 1.050 nan 8.210 nan 0.000 0.431 94 A N 6.965 129.779 122.820 -0.009 0.000 2.602 94 A HA 0.886 5.206 4.320 0.000 0.000 0.290 94 A C -2.967 174.623 177.584 0.010 0.000 1.114 94 A CA -1.585 50.547 52.037 0.158 0.000 0.683 94 A CB 1.604 20.788 19.000 0.308 0.000 1.281 94 A HN 0.364 nan 8.150 nan 0.000 0.416 95 P HA 0.323 nan 4.420 nan 0.000 0.271 95 P C -2.521 174.718 177.300 -0.103 0.000 1.233 95 P CA -0.673 62.407 63.100 -0.033 0.000 0.789 95 P CB -0.246 31.445 31.700 -0.014 0.000 0.951 96 P HA 0.080 nan 4.420 nan 0.000 0.272 96 P C -0.535 176.697 177.300 -0.113 0.000 1.230 96 P CA 0.060 63.101 63.100 -0.098 0.000 0.788 96 P CB -0.096 31.559 31.700 -0.076 0.000 0.949 97 N N -2.301 116.333 118.700 -0.110 0.000 2.727 97 N HA -0.145 4.595 4.740 0.000 0.000 0.249 97 N C -0.327 175.104 175.510 -0.133 0.000 1.048 97 N CA 0.427 53.415 53.050 -0.103 0.000 0.714 97 N CB -1.600 36.841 38.487 -0.078 0.000 0.959 97 N HN 0.578 nan 8.380 nan 0.000 0.544 98 T N -4.143 110.291 114.554 -0.200 0.000 2.902 98 T HA 0.668 5.018 4.350 0.000 0.000 0.280 98 T C 0.216 174.821 174.700 -0.157 0.000 0.992 98 T CA -0.285 61.632 62.100 -0.305 0.000 1.015 98 T CB 1.843 70.229 68.868 -0.803 0.000 1.044 98 T HN 0.340 nan 8.240 nan 0.000 0.520 99 Q N 0.534 120.288 119.800 -0.078 0.000 2.297 99 Q HA 0.602 4.942 4.340 0.000 0.000 0.268 99 Q C 0.286 176.306 176.000 0.032 0.000 1.045 99 Q CA -1.044 54.749 55.803 -0.016 0.000 0.861 99 Q CB 0.253 28.987 28.738 -0.006 0.000 1.344 99 Q HN 0.922 nan 8.270 nan 0.000 0.452 100 T N 1.804 116.361 114.554 0.005 0.000 2.891 100 T HA 0.376 4.727 4.350 0.000 0.000 0.296 100 T C 0.983 175.680 174.700 -0.004 0.000 1.025 100 T CA 0.557 62.652 62.100 -0.007 0.000 1.149 100 T CB 0.164 69.015 68.868 -0.027 0.000 1.007 100 T HN 0.918 nan 8.240 nan 0.000 0.528 101 G N 1.871 110.656 108.800 -0.026 0.000 2.582 101 G HA2 0.410 4.370 3.960 0.000 0.000 0.232 101 G HA3 0.410 4.370 3.960 0.000 0.000 0.232 101 G C -0.179 174.669 174.900 -0.086 0.000 1.458 101 G CA -0.594 44.452 45.100 -0.089 0.000 1.062 101 G HN 0.698 nan 8.290 nan 0.000 0.566 102 E N -0.886 119.249 120.200 -0.108 0.000 2.392 102 E HA 0.431 4.781 4.350 0.000 0.000 0.264 102 E C 0.994 177.627 176.600 0.056 0.000 1.024 102 E CA 0.554 56.940 56.400 -0.023 0.000 0.903 102 E CB 0.670 30.358 29.700 -0.022 0.000 0.963 102 E HN 0.504 nan 8.360 nan 0.000 0.432 103 G N 2.253 111.069 108.800 0.026 0.000 2.580 103 G HA2 0.451 4.411 3.960 0.000 0.000 0.225 103 G HA3 0.451 4.411 3.960 0.000 0.000 0.225 103 G C 0.624 175.508 174.900 -0.027 0.000 1.521 103 G CA -0.126 44.968 45.100 -0.011 0.000 1.068 103 G HN 0.956 nan 8.290 nan 0.000 0.564 104 G N -0.846 107.891 108.800 -0.105 0.000 2.596 104 G HA2 0.035 3.995 3.960 0.000 0.000 0.295 104 G HA3 0.035 3.995 3.960 0.000 0.000 0.295 104 G C 1.439 176.143 174.900 -0.326 0.000 1.240 104 G CA 0.966 45.951 45.100 -0.192 0.000 0.985 104 G HN 1.784 nan 8.290 nan 0.000 0.555 105 G N -1.369 107.189 108.800 -0.403 0.000 2.708 105 G HA2 0.151 4.112 3.960 0.000 0.000 0.210 105 G HA3 0.151 4.112 3.960 0.000 0.000 0.210 105 G C 1.146 175.534 174.900 -0.853 0.000 1.141 105 G CA 1.645 46.414 45.100 -0.551 0.000 0.788 105 G HN 0.587 nan 8.290 nan 0.000 0.531 106 Y N -1.226 118.857 120.300 -0.363 0.000 2.457 106 Y HA 0.316 4.866 4.550 0.000 0.000 0.263 106 Y C 1.093 176.872 175.900 -0.203 0.000 1.164 106 Y CA -1.706 56.240 58.100 -0.257 0.000 1.274 106 Y CB -0.213 38.229 38.460 -0.029 0.000 1.097 106 Y HN 0.162 nan 8.280 nan 0.000 0.523 107 F N -0.892 119.083 119.950 0.042 0.000 2.945 107 F HA -0.328 4.199 4.527 0.000 0.000 0.334 107 F C 1.737 177.452 175.800 -0.142 0.000 0.683 107 F CA 1.111 59.065 58.000 -0.077 0.000 1.044 107 F CB -1.764 37.170 39.000 -0.109 0.000 1.478 107 F HN 0.162 nan 8.300 nan 0.000 0.324 108 G N 0.146 108.961 108.800 0.025 0.000 2.157 108 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 108 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 108 G C 0.715 175.507 174.900 -0.180 0.000 0.979 108 G CA 0.409 45.469 45.100 -0.067 0.000 0.650 108 G HN 1.039 nan 8.290 nan 0.000 0.529 109 I N -3.917 116.504 120.570 -0.248 0.000 4.187 109 I HA 0.536 4.706 4.170 0.000 0.000 0.326 109 I C 0.731 176.571 176.117 -0.461 0.000 1.302 109 I CA -0.512 60.491 61.300 -0.495 0.000 1.196 109 I CB 0.409 37.829 38.000 -0.967 0.000 1.095 109 I HN 0.044 nan 8.210 nan 0.000 0.411 110 Y N 3.513 123.577 120.300 -0.394 0.000 2.328 110 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 110 Y C -0.476 175.165 175.900 -0.430 0.000 1.008 110 Y CA -1.430 56.447 58.100 -0.372 0.000 1.129 110 Y CB 0.728 39.047 38.460 -0.234 0.000 1.185 110 Y HN 0.036 nan 8.280 nan 0.000 0.476 111 N N 8.684 126.774 118.700 -1.017 0.000 2.706 111 N HA 0.277 5.017 4.740 0.000 0.000 0.240 111 N C -2.354 172.583 175.510 -0.954 0.000 1.039 111 N CA -2.138 50.445 53.050 -0.779 0.000 0.888 111 N CB 1.673 39.877 38.487 -0.472 0.000 1.128 111 N HN 0.403 nan 8.380 nan 0.000 0.512 112 P HA -0.165 nan 4.420 nan 0.000 0.217 112 P C 1.670 178.743 177.300 -0.377 0.000 1.151 112 P CA 1.427 64.127 63.100 -0.667 0.000 0.849 112 P CB 0.333 31.786 31.700 -0.411 0.000 0.787 113 L N -1.978 119.065 121.223 -0.300 0.000 2.131 113 L HA 0.198 4.538 4.340 0.000 0.000 0.206 113 L C 1.723 178.498 176.870 -0.159 0.000 1.087 113 L CA 2.157 56.886 54.840 -0.183 0.000 0.767 113 L CB -1.283 40.694 42.059 -0.136 0.000 0.917 113 L HN 0.062 nan 8.230 nan 0.000 0.441 114 S N -0.131 115.457 115.700 -0.187 0.000 2.235 114 S HA 0.534 5.004 4.470 0.000 0.000 0.152 114 S C -2.837 171.673 174.600 -0.149 0.000 1.649 114 S CA -1.096 57.035 58.200 -0.115 0.000 1.277 114 S CB -0.091 63.081 63.200 -0.047 0.000 1.299 114 S HN 0.350 nan 8.310 nan 0.000 0.388 115 P HA 0.158 nan 4.420 nan 0.000 0.264 115 P C -1.065 176.184 177.300 -0.084 0.000 1.183 115 P CA 0.170 63.091 63.100 -0.298 0.000 0.763 115 P CB 0.012 31.581 31.700 -0.218 0.000 0.807 116 Y N 2.021 122.352 120.300 0.051 0.000 2.499 116 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 116 Y C -2.668 173.339 175.900 0.179 0.000 0.987 116 Y CA -3.834 54.322 58.100 0.093 0.000 1.044 116 Y CB -0.042 38.470 38.460 0.086 0.000 1.245 116 Y HN 0.241 nan 8.280 nan 0.000 0.461 117 P HA 0.315 nan 4.420 nan 0.000 0.272 117 P C -1.089 176.446 177.300 0.392 0.000 1.230 117 P CA 0.260 63.474 63.100 0.190 0.000 0.788 117 P CB 0.924 32.696 31.700 0.119 0.000 0.949 118 F N -1.585 118.483 119.950 0.197 0.000 2.746 118 F HA 0.524 5.051 4.527 0.000 0.000 0.311 118 F C -2.222 173.668 175.800 0.150 0.000 1.135 118 F CA -1.317 56.813 58.000 0.216 0.000 0.954 118 F CB 0.409 39.598 39.000 0.314 0.000 1.276 118 F HN 0.063 nan 8.300 nan 0.000 0.440 119 V N 2.262 122.426 119.914 0.416 0.000 2.540 119 V HA 0.963 5.083 4.120 0.000 0.000 0.302 119 V C -0.311 176.041 176.094 0.430 0.000 1.035 119 V CA -0.125 62.357 62.300 0.304 0.000 0.873 119 V CB 1.124 33.059 31.823 0.187 0.000 0.992 119 V HN 1.355 nan 8.190 nan 0.000 0.428 120 A N 4.066 127.141 122.820 0.424 0.000 2.572 120 A HA 0.899 5.219 4.320 0.000 0.000 0.295 120 A C -1.465 176.283 177.584 0.274 0.000 1.072 120 A CA -0.570 51.676 52.037 0.348 0.000 0.691 120 A CB 2.197 21.374 19.000 0.296 0.000 1.291 120 A HN 0.606 nan 8.150 nan 0.000 0.404 121 V N 2.320 122.402 119.914 0.280 0.000 2.378 121 V HA 0.445 4.566 4.120 0.000 0.000 0.288 121 V C -0.104 175.977 176.094 -0.022 0.000 1.016 121 V CA -0.329 62.066 62.300 0.158 0.000 0.840 121 V CB 1.194 33.192 31.823 0.292 0.000 0.994 121 V HN 1.011 nan 8.190 nan 0.000 0.431 122 E N 4.149 124.211 120.200 -0.230 0.000 2.212 122 E HA 0.666 5.016 4.350 0.000 0.000 0.270 122 E C -1.618 174.617 176.600 -0.608 0.000 0.956 122 E CA -0.758 55.414 56.400 -0.379 0.000 0.825 122 E CB 1.947 31.426 29.700 -0.369 0.000 1.167 122 E HN 0.406 nan 8.360 nan 0.000 0.400 123 F N 1.431 121.338 119.950 -0.071 0.000 2.451 123 F HA 0.226 4.753 4.527 0.000 0.000 0.367 123 F C -0.280 175.561 175.800 0.068 0.000 1.100 123 F CA -0.914 57.151 58.000 0.109 0.000 1.171 123 F CB 1.194 40.201 39.000 0.011 0.000 1.405 123 F HN 0.426 nan 8.300 nan 0.000 0.482 124 D N 1.443 121.885 120.400 0.071 0.000 2.312 124 D HA 0.155 4.796 4.640 0.000 0.000 0.252 124 D C 1.026 177.287 176.300 -0.066 0.000 1.150 124 D CA 0.265 54.270 54.000 0.009 0.000 0.870 124 D CB 1.565 42.204 40.800 -0.269 0.000 1.153 124 D HN 0.579 nan 8.370 nan 0.000 0.457 125 T N 0.607 115.231 114.554 0.117 0.000 2.985 125 T HA 0.169 4.519 4.350 0.000 0.000 0.254 125 T C 0.383 175.153 174.700 0.118 0.000 1.021 125 T CA -0.400 61.755 62.100 0.091 0.000 0.957 125 T CB 0.045 69.028 68.868 0.192 0.000 1.047 125 T HN 0.212 nan 8.240 nan 0.000 0.511 126 F N 2.324 122.250 119.950 -0.040 0.000 2.482 126 F HA 0.630 5.157 4.527 0.000 0.000 0.331 126 F C -0.087 175.619 175.800 -0.157 0.000 1.115 126 F CA -1.882 56.051 58.000 -0.112 0.000 0.955 126 F CB 1.766 40.678 39.000 -0.148 0.000 1.136 126 F HN -0.136 nan 8.300 nan 0.000 0.452 127 R N 5.102 124.980 120.500 -1.037 0.000 2.248 127 R HA 0.284 4.624 4.340 0.000 0.000 0.337 127 R C -0.738 174.964 176.300 -0.997 0.000 1.106 127 R CA -0.211 55.426 56.100 -0.772 0.000 0.959 127 R CB -0.257 29.737 30.300 -0.510 0.000 1.075 127 R HN 0.773 nan 8.270 nan 0.000 0.480 128 N N 0.178 118.399 118.700 -0.799 0.000 2.364 128 N HA 0.030 4.770 4.740 0.000 0.000 0.264 128 N C 1.247 176.254 175.510 -0.838 0.000 1.263 128 N CA 0.136 52.612 53.050 -0.955 0.000 0.959 128 N CB 0.790 38.221 38.487 -1.760 0.000 1.204 128 N HN 0.539 nan 8.380 nan 0.000 0.550 129 T N -2.707 111.407 114.554 -0.734 0.000 2.833 129 T HA -0.166 4.184 4.350 0.000 0.000 0.269 129 T C 1.280 175.859 174.700 -0.202 0.000 1.054 129 T CA 1.283 63.179 62.100 -0.341 0.000 1.135 129 T CB -0.490 68.298 68.868 -0.134 0.000 0.869 129 T HN 0.781 nan 8.240 nan 0.000 0.466 130 W N 1.393 122.667 121.300 -0.043 0.000 3.256 130 W HA 0.523 5.183 4.660 0.000 0.000 0.269 130 W C -0.713 175.789 176.519 -0.029 0.000 1.310 130 W CA -1.304 56.022 57.345 -0.031 0.000 1.673 130 W CB -0.272 29.174 29.460 -0.024 0.000 1.115 130 W HN -0.074 nan 8.180 nan 0.000 0.686 131 D N 2.234 122.527 120.400 -0.177 0.000 2.217 131 D HA 0.314 4.954 4.640 0.000 0.000 0.248 131 D C -1.938 174.313 176.300 -0.080 0.000 1.008 131 D CA -1.578 52.392 54.000 -0.049 0.000 0.914 131 D CB 1.897 42.670 40.800 -0.046 0.000 1.182 131 D HN -0.139 nan 8.370 nan 0.000 0.451 132 P HA 0.204 nan 4.420 nan 0.000 0.310 132 P C -0.437 176.839 177.300 -0.040 0.000 1.309 132 P CA -0.586 62.447 63.100 -0.112 0.000 0.769 132 P CB 0.904 32.493 31.700 -0.184 0.000 1.327 133 Q N -0.539 119.249 119.800 -0.020 0.000 2.394 133 Q HA 0.132 4.472 4.340 0.000 0.000 0.303 133 Q C -0.058 176.023 176.000 0.134 0.000 1.117 133 Q CA 1.020 56.830 55.803 0.013 0.000 0.966 133 Q CB -0.385 28.353 28.738 -0.000 0.000 1.275 133 Q HN 0.315 nan 8.270 nan 0.000 0.429 134 I N -0.551 120.036 120.570 0.029 0.000 2.846 134 I HA 0.690 4.860 4.170 0.000 0.000 0.307 134 I C -2.474 173.551 176.117 -0.154 0.000 1.053 134 I CA -2.706 58.569 61.300 -0.041 0.000 1.050 134 I CB 1.057 38.983 38.000 -0.123 0.000 1.239 134 I HN 0.430 nan 8.210 nan 0.000 0.439 135 P HA 0.400 nan 4.420 nan 0.000 0.274 135 P C -1.310 175.712 177.300 -0.464 0.000 1.246 135 P CA -0.030 62.752 63.100 -0.531 0.000 0.795 135 P CB 0.389 31.504 31.700 -0.974 0.000 1.006 136 H N -1.253 117.728 119.070 -0.148 0.000 3.064 136 H HA 0.486 5.042 4.556 0.000 0.000 0.352 136 H C -1.246 174.294 175.328 0.354 0.000 1.260 136 H CA -0.911 55.216 56.048 0.131 0.000 1.160 136 H CB 0.546 30.350 29.762 0.071 0.000 1.879 136 H HN 0.152 nan 8.280 nan 0.000 0.544 137 I N 1.351 122.219 120.570 0.496 0.000 2.440 137 I HA 0.513 4.683 4.170 0.000 0.000 0.294 137 I C 0.608 176.823 176.117 0.165 0.000 0.995 137 I CA -0.300 61.076 61.300 0.126 0.000 1.306 137 I CB 1.737 39.746 38.000 0.015 0.000 1.407 137 I HN 0.761 nan 8.210 nan 0.000 0.501 138 G N 5.890 114.717 108.800 0.045 0.000 2.667 138 G HA2 0.699 4.659 3.960 0.000 0.000 0.298 138 G HA3 0.699 4.659 3.960 0.000 0.000 0.298 138 G C -1.179 173.757 174.900 0.059 0.000 1.377 138 G CA -0.522 44.646 45.100 0.113 0.000 0.964 138 G HN 0.450 nan 8.290 nan 0.000 0.493 139 I N 1.840 122.463 120.570 0.088 0.000 2.330 139 I HA 0.270 4.440 4.170 0.000 0.000 0.289 139 I C -1.012 175.175 176.117 0.117 0.000 1.001 139 I CA -0.730 60.634 61.300 0.107 0.000 1.193 139 I CB 1.749 39.812 38.000 0.105 0.000 1.345 139 I HN 0.241 nan 8.210 nan 0.000 0.461 140 D N 6.554 127.049 120.400 0.158 0.000 2.278 140 D HA 0.435 5.075 4.640 0.000 0.000 0.245 140 D C -0.609 175.758 176.300 0.111 0.000 1.052 140 D CA -0.223 53.880 54.000 0.171 0.000 0.834 140 D CB 2.803 43.798 40.800 0.325 0.000 1.194 140 D HN 0.032 nan 8.370 nan 0.000 0.481 141 V N 3.517 123.401 119.914 -0.049 0.000 2.380 141 V HA 0.209 4.329 4.120 0.000 0.000 0.286 141 V C 0.268 176.115 176.094 -0.412 0.000 1.015 141 V CA -0.861 61.330 62.300 -0.181 0.000 0.834 141 V CB 1.019 32.790 31.823 -0.086 0.000 1.009 141 V HN 0.532 nan 8.190 nan 0.000 0.428 142 N N 1.720 119.877 118.700 -0.905 0.000 2.765 142 N HA -0.189 4.551 4.740 0.000 0.000 0.248 142 N C 0.139 175.227 175.510 -0.704 0.000 1.063 142 N CA 1.761 54.232 53.050 -0.965 0.000 0.862 142 N CB -0.678 37.570 38.487 -0.398 0.000 1.145 142 N HN 0.975 nan 8.380 nan 0.000 0.581 143 S N -2.035 113.337 115.700 -0.547 0.000 2.567 143 S HA 0.469 4.940 4.470 0.000 0.000 0.270 143 S C 0.352 174.933 174.600 -0.031 0.000 1.152 143 S CA -0.353 57.683 58.200 -0.274 0.000 0.835 143 S CB 1.403 64.421 63.200 -0.304 0.000 1.115 143 S HN -0.163 nan 8.310 nan 0.000 0.459 144 V N 2.594 122.415 119.914 -0.156 0.000 3.461 144 V HA 0.259 4.379 4.120 0.000 0.000 0.267 144 V C 0.532 176.551 176.094 -0.126 0.000 1.186 144 V CA 0.701 62.982 62.300 -0.032 0.000 1.154 144 V CB -0.625 31.111 31.823 -0.146 0.000 0.802 144 V HN 0.679 nan 8.190 nan 0.000 0.474 145 I N 1.293 121.719 120.570 -0.241 0.000 2.260 145 I HA 0.124 4.294 4.170 0.000 0.000 0.297 145 I C 0.656 176.774 176.117 0.001 0.000 1.143 145 I CA 0.057 61.290 61.300 -0.112 0.000 1.271 145 I CB 0.253 38.164 38.000 -0.148 0.000 1.461 145 I HN 0.132 nan 8.210 nan 0.000 0.530 146 S N 3.256 119.008 115.700 0.087 0.000 2.554 146 S HA -0.061 4.409 4.470 0.000 0.000 0.290 146 S C 1.621 176.246 174.600 0.042 0.000 1.309 146 S CA 0.145 58.394 58.200 0.081 0.000 1.047 146 S CB 0.822 64.087 63.200 0.108 0.000 0.828 146 S HN 0.799 nan 8.310 nan 0.000 0.509 147 T N -0.340 114.237 114.554 0.039 0.000 2.937 147 T HA 0.155 4.505 4.350 0.000 0.000 0.260 147 T C 0.406 175.125 174.700 0.031 0.000 1.051 147 T CA 0.588 62.704 62.100 0.026 0.000 1.141 147 T CB -0.011 68.874 68.868 0.028 0.000 0.879 147 T HN 0.352 nan 8.240 nan 0.000 0.459 148 K N 0.073 120.499 120.400 0.043 0.000 2.426 148 K HA 0.729 5.049 4.320 0.000 0.000 0.251 148 K C -1.294 175.332 176.600 0.043 0.000 0.941 148 K CA -0.420 55.892 56.287 0.042 0.000 0.808 148 K CB 2.621 35.154 32.500 0.055 0.000 1.265 148 K HN 0.072 nan 8.250 nan 0.000 0.432 149 T N 0.781 115.352 114.554 0.028 0.000 2.900 149 T HA 0.663 5.013 4.350 0.000 0.000 0.303 149 T C -1.916 172.819 174.700 0.058 0.000 1.142 149 T CA -0.596 61.513 62.100 0.015 0.000 1.007 149 T CB 1.532 70.328 68.868 -0.120 0.000 1.156 149 T HN 0.272 nan 8.240 nan 0.000 0.490 150 V N 5.252 125.239 119.914 0.123 0.000 2.817 150 V HA 0.676 4.796 4.120 0.000 0.000 0.303 150 V C -2.653 173.589 176.094 0.246 0.000 1.151 150 V CA -2.165 60.238 62.300 0.171 0.000 0.929 150 V CB 2.706 34.649 31.823 0.199 0.000 1.030 150 V HN 0.697 nan 8.190 nan 0.000 0.427 151 P HA 0.451 nan 4.420 nan 0.000 0.277 151 P C -1.389 176.011 177.300 0.167 0.000 1.240 151 P CA -0.049 63.150 63.100 0.166 0.000 0.798 151 P CB 1.117 32.879 31.700 0.105 0.000 0.979 152 F N -1.906 117.976 119.950 -0.114 0.000 2.654 152 F HA 0.565 5.092 4.527 0.000 0.000 0.308 152 F C -1.230 174.459 175.800 -0.185 0.000 1.108 152 F CA -0.924 56.760 58.000 -0.526 0.000 0.957 152 F CB 0.839 39.243 39.000 -0.994 0.000 1.309 152 F HN 0.030 nan 8.300 nan 0.000 0.446 153 T N 4.342 118.935 114.554 0.065 0.000 2.744 153 T HA 0.459 4.809 4.350 0.000 0.000 0.291 153 T C -0.535 174.182 174.700 0.028 0.000 0.957 153 T CA -0.325 61.786 62.100 0.019 0.000 1.002 153 T CB 0.934 69.861 68.868 0.099 0.000 0.919 153 T HN 0.734 nan 8.240 nan 0.000 0.468 154 L N 3.417 124.599 121.223 -0.068 0.000 2.426 154 L HA 0.327 4.667 4.340 0.000 0.000 0.271 154 L C 0.188 176.834 176.870 -0.374 0.000 1.169 154 L CA -0.118 54.669 54.840 -0.089 0.000 0.836 154 L CB 0.590 42.714 42.059 0.108 0.000 1.112 154 L HN 0.486 nan 8.230 nan 0.000 0.465 155 D N 3.572 123.545 120.400 -0.711 0.000 2.479 155 D HA 0.070 4.710 4.640 0.000 0.000 0.218 155 D C -0.269 175.954 176.300 -0.128 0.000 1.131 155 D CA -0.242 53.508 54.000 -0.418 0.000 0.916 155 D CB -0.175 40.355 40.800 -0.450 0.000 1.022 155 D HN 0.446 nan 8.370 nan 0.000 0.515 156 N N 2.767 121.422 118.700 -0.075 0.000 2.332 156 N HA 0.030 4.770 4.740 0.000 0.000 0.274 156 N C 1.392 176.897 175.510 -0.007 0.000 1.351 156 N CA 1.561 54.599 53.050 -0.020 0.000 0.875 156 N CB 0.291 38.760 38.487 -0.030 0.000 1.140 156 N HN 0.734 nan 8.380 nan 0.000 0.489 157 G N 1.787 110.600 108.800 0.021 0.000 2.245 157 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 157 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 157 G C 0.616 175.538 174.900 0.036 0.000 0.985 157 G CA 0.498 45.610 45.100 0.020 0.000 0.625 157 G HN 0.891 nan 8.290 nan 0.000 0.536 158 G N -0.625 108.201 108.800 0.042 0.000 2.621 158 G HA2 0.556 4.516 3.960 0.000 0.000 0.271 158 G HA3 0.556 4.516 3.960 0.000 0.000 0.271 158 G C 0.149 175.097 174.900 0.080 0.000 1.236 158 G CA -0.452 44.681 45.100 0.056 0.000 0.958 158 G HN 0.624 nan 8.290 nan 0.000 0.512 159 I N 0.550 121.155 120.570 0.058 0.000 2.385 159 I HA 0.485 4.655 4.170 0.000 0.000 0.294 159 I C 0.492 176.552 176.117 -0.096 0.000 0.988 159 I CA -0.490 60.794 61.300 -0.026 0.000 1.265 159 I CB 1.759 39.739 38.000 -0.034 0.000 1.388 159 I HN 0.485 nan 8.210 nan 0.000 0.480 160 A N 6.022 128.576 122.820 -0.444 0.000 2.343 160 A HA 0.642 4.962 4.320 0.000 0.000 0.316 160 A C -0.916 176.196 177.584 -0.787 0.000 1.104 160 A CA -0.765 50.755 52.037 -0.862 0.000 0.768 160 A CB 0.837 18.853 19.000 -1.641 0.000 1.213 160 A HN 0.679 nan 8.150 nan 0.000 0.456 161 N N 0.860 119.189 118.700 -0.618 0.000 2.400 161 N HA 0.567 5.308 4.740 0.000 0.000 0.288 161 N C -1.071 174.133 175.510 -0.511 0.000 1.024 161 N CA -0.216 52.563 53.050 -0.452 0.000 0.894 161 N CB 1.948 40.269 38.487 -0.276 0.000 1.173 161 N HN 0.317 nan 8.380 nan 0.000 0.487 162 V N 1.718 121.292 119.914 -0.568 0.000 2.656 162 V HA 0.517 4.637 4.120 0.000 0.000 0.307 162 V C -0.312 175.523 176.094 -0.432 0.000 1.051 162 V CA -0.777 61.174 62.300 -0.581 0.000 0.893 162 V CB 2.298 33.511 31.823 -1.017 0.000 0.999 162 V HN 0.297 nan 8.190 nan 0.000 0.426 163 V N 5.770 125.537 119.914 -0.245 0.000 2.483 163 V HA 0.559 4.679 4.120 0.000 0.000 0.297 163 V C -0.541 175.482 176.094 -0.119 0.000 1.027 163 V CA -0.340 61.865 62.300 -0.159 0.000 0.855 163 V CB 1.820 33.567 31.823 -0.127 0.000 0.995 163 V HN 0.693 nan 8.190 nan 0.000 0.424 164 I N 4.533 125.050 120.570 -0.088 0.000 2.436 164 I HA 0.565 4.735 4.170 0.000 0.000 0.289 164 I C -0.365 175.663 176.117 -0.150 0.000 1.010 164 I CA -0.562 60.701 61.300 -0.062 0.000 1.098 164 I CB 1.998 40.029 38.000 0.052 0.000 1.266 164 I HN 0.515 nan 8.210 nan 0.000 0.434 165 K N 5.382 125.566 120.400 -0.361 0.000 2.378 165 K HA 0.465 4.785 4.320 0.000 0.000 0.252 165 K C -1.925 174.394 176.600 -0.468 0.000 0.931 165 K CA -0.692 55.299 56.287 -0.493 0.000 0.794 165 K CB 2.239 34.335 32.500 -0.674 0.000 1.181 165 K HN 0.460 nan 8.250 nan 0.000 0.425 166 Y N 2.749 122.611 120.300 -0.730 0.000 2.338 166 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 166 Y C -1.314 174.401 175.900 -0.308 0.000 0.968 166 Y CA -1.032 56.722 58.100 -0.576 0.000 1.123 166 Y CB 1.463 39.306 38.460 -1.029 0.000 1.165 166 Y HN 0.557 nan 8.280 nan 0.000 0.452 167 D N 4.876 124.848 120.400 -0.713 0.000 2.427 167 D HA 0.349 4.989 4.640 0.000 0.000 0.226 167 D C 0.623 176.497 176.300 -0.710 0.000 1.076 167 D CA 0.271 53.975 54.000 -0.493 0.000 0.849 167 D CB 1.802 42.454 40.800 -0.246 0.000 1.052 167 D HN 0.826 nan 8.370 nan 0.000 0.515 168 A N 3.053 125.598 122.820 -0.457 0.000 1.940 168 A HA -0.191 4.129 4.320 0.000 0.000 0.219 168 A C 2.124 179.616 177.584 -0.153 0.000 1.176 168 A CA 2.058 53.954 52.037 -0.234 0.000 0.631 168 A CB -0.449 18.576 19.000 0.041 0.000 0.814 168 A HN 0.621 nan 8.150 nan 0.000 0.446 169 S N -0.375 115.245 115.700 -0.132 0.000 2.382 169 S HA -0.155 4.315 4.470 0.000 0.000 0.228 169 S C 1.764 176.305 174.600 -0.098 0.000 1.027 169 S CA 1.967 60.116 58.200 -0.085 0.000 0.991 169 S CB -1.066 62.093 63.200 -0.068 0.000 0.823 169 S HN 0.810 nan 8.310 nan 0.000 0.469 170 T N -1.967 112.499 114.554 -0.147 0.000 3.022 170 T HA 0.360 4.710 4.350 0.000 0.000 0.250 170 T C 0.525 175.147 174.700 -0.130 0.000 1.060 170 T CA 0.061 62.086 62.100 -0.124 0.000 1.013 170 T CB -0.472 68.318 68.868 -0.129 0.000 0.982 170 T HN 0.446 nan 8.240 nan 0.000 0.508 171 K N 0.594 120.861 120.400 -0.221 0.000 3.230 171 K HA -0.118 4.202 4.320 0.000 0.000 0.285 171 K C -0.566 175.982 176.600 -0.087 0.000 1.196 171 K CA 0.396 56.591 56.287 -0.154 0.000 0.838 171 K CB -2.093 30.424 32.500 0.027 0.000 1.262 171 K HN 0.549 nan 8.250 nan 0.000 0.492 172 I N 1.559 122.008 120.570 -0.201 0.000 2.342 172 I HA 0.171 4.341 4.170 0.000 0.000 0.291 172 I C 0.026 176.191 176.117 0.080 0.000 1.010 172 I CA -0.932 60.345 61.300 -0.039 0.000 1.308 172 I CB 0.872 38.821 38.000 -0.085 0.000 1.400 172 I HN -0.001 nan 8.210 nan 0.000 0.488 173 L N 8.557 129.926 121.223 0.245 0.000 2.294 173 L HA 0.420 4.760 4.340 0.000 0.000 0.283 173 L C -0.679 176.351 176.870 0.266 0.000 1.015 173 L CA 0.007 55.034 54.840 0.311 0.000 0.831 173 L CB 0.386 42.641 42.059 0.326 0.000 1.217 173 L HN 0.605 nan 8.230 nan 0.000 0.420 174 H N 3.153 122.246 119.070 0.040 0.000 2.529 174 H HA 0.747 5.303 4.556 0.000 0.000 0.348 174 H C -0.880 174.474 175.328 0.042 0.000 1.079 174 H CA -1.262 54.806 56.048 0.033 0.000 1.198 174 H CB 1.716 31.478 29.762 0.001 0.000 1.521 174 H HN 0.452 nan 8.280 nan 0.000 0.514 175 V N 2.755 122.740 119.914 0.118 0.000 2.680 175 V HA 0.703 4.823 4.120 0.000 0.000 0.309 175 V C -1.190 174.952 176.094 0.079 0.000 1.052 175 V CA -0.676 61.665 62.300 0.069 0.000 0.908 175 V CB 1.639 33.531 31.823 0.115 0.000 1.001 175 V HN 0.700 nan 8.190 nan 0.000 0.431 176 V N 6.511 126.443 119.914 0.030 0.000 2.540 176 V HA 0.597 4.717 4.120 0.000 0.000 0.302 176 V C -0.564 175.513 176.094 -0.028 0.000 1.035 176 V CA -0.541 61.771 62.300 0.020 0.000 0.873 176 V CB 1.434 33.249 31.823 -0.014 0.000 0.992 176 V HN 0.963 nan 8.190 nan 0.000 0.428 177 L N 6.242 127.461 121.223 -0.006 0.000 2.356 177 L HA 0.850 5.190 4.340 0.000 0.000 0.277 177 L C -0.867 175.900 176.870 -0.172 0.000 0.996 177 L CA -0.052 54.703 54.840 -0.141 0.000 0.822 177 L CB 1.815 43.812 42.059 -0.102 0.000 1.256 177 L HN 0.454 nan 8.230 nan 0.000 0.413 178 V N 5.468 125.167 119.914 -0.358 0.000 2.638 178 V HA 0.466 4.586 4.120 0.000 0.000 0.306 178 V C -0.960 174.880 176.094 -0.423 0.000 1.052 178 V CA -0.313 61.828 62.300 -0.265 0.000 0.885 178 V CB 1.786 33.511 31.823 -0.163 0.000 0.999 178 V HN 0.533 nan 8.190 nan 0.000 0.424 179 F N 6.430 126.372 119.950 -0.013 0.000 2.307 179 F HA 0.408 4.935 4.527 0.000 0.000 0.369 179 F C -1.099 174.687 175.800 -0.024 0.000 1.076 179 F CA -2.300 55.684 58.000 -0.027 0.000 1.149 179 F CB 1.435 40.469 39.000 0.057 0.000 1.410 179 F HN 0.370 nan 8.300 nan 0.000 0.481 180 P HA -0.211 nan 4.420 nan 0.000 0.217 180 P C 1.454 178.790 177.300 0.060 0.000 1.151 180 P CA 1.456 64.580 63.100 0.041 0.000 0.849 180 P CB 0.337 32.036 31.700 -0.002 0.000 0.787 181 S N -0.428 115.319 115.700 0.079 0.000 2.419 181 S HA -0.019 4.451 4.470 0.000 0.000 0.233 181 S C 1.913 176.547 174.600 0.057 0.000 1.016 181 S CA 0.935 59.169 58.200 0.056 0.000 0.974 181 S CB -0.615 62.614 63.200 0.048 0.000 0.786 181 S HN 0.190 nan 8.310 nan 0.000 0.492 182 L N -0.351 120.928 121.223 0.092 0.000 2.556 182 L HA 0.293 4.633 4.340 0.000 0.000 0.226 182 L C 1.739 178.653 176.870 0.074 0.000 1.089 182 L CA 0.436 55.323 54.840 0.078 0.000 0.864 182 L CB -0.424 41.690 42.059 0.092 0.000 1.067 182 L HN 0.441 nan 8.230 nan 0.000 0.477 183 G N 1.329 110.177 108.800 0.080 0.000 2.148 183 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 183 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 183 G C 0.404 175.322 174.900 0.031 0.000 0.981 183 G CA 0.492 45.617 45.100 0.042 0.000 0.670 183 G HN 0.407 nan 8.290 nan 0.000 0.528 184 T N -0.877 113.728 114.554 0.086 0.000 2.889 184 T HA 0.712 5.062 4.350 0.000 0.000 0.291 184 T C 0.192 174.849 174.700 -0.071 0.000 0.995 184 T CA -0.538 61.567 62.100 0.007 0.000 1.092 184 T CB 2.261 71.219 68.868 0.149 0.000 0.954 184 T HN 0.532 nan 8.240 nan 0.000 0.506 185 I N 2.312 122.700 120.570 -0.303 0.000 2.498 185 I HA 0.436 4.606 4.170 0.000 0.000 0.290 185 I C -1.255 174.594 176.117 -0.446 0.000 1.032 185 I CA -1.172 59.982 61.300 -0.243 0.000 1.073 185 I CB 1.741 39.663 38.000 -0.131 0.000 1.251 185 I HN 0.649 nan 8.210 nan 0.000 0.426 186 Y N 2.991 123.322 120.300 0.051 0.000 2.425 186 Y HA 0.597 5.148 4.550 0.000 0.000 0.344 186 Y C 0.203 176.137 175.900 0.057 0.000 0.969 186 Y CA -0.749 57.403 58.100 0.087 0.000 1.052 186 Y CB 2.423 40.965 38.460 0.136 0.000 1.215 186 Y HN 0.405 nan 8.280 nan 0.000 0.451 187 T N 4.522 119.202 114.554 0.209 0.000 2.900 187 T HA 0.793 5.143 4.350 0.000 0.000 0.295 187 T C -1.642 173.145 174.700 0.146 0.000 1.044 187 T CA -0.532 61.655 62.100 0.145 0.000 0.995 187 T CB 0.972 69.895 68.868 0.093 0.000 1.072 187 T HN 0.678 nan 8.240 nan 0.000 0.473 188 I N 2.442 123.091 120.570 0.131 0.000 2.842 188 I HA 0.757 4.927 4.170 0.000 0.000 0.297 188 I C -1.764 174.426 176.117 0.122 0.000 1.380 188 I CA -0.602 60.769 61.300 0.118 0.000 1.018 188 I CB 1.834 39.905 38.000 0.118 0.000 1.311 188 I HN 0.922 nan 8.210 nan 0.000 0.439 189 A N 4.355 127.237 122.820 0.103 0.000 2.606 189 A HA 0.825 5.145 4.320 0.000 0.000 0.293 189 A C -1.955 175.681 177.584 0.087 0.000 1.082 189 A CA -0.371 51.733 52.037 0.113 0.000 0.685 189 A CB 2.011 21.061 19.000 0.084 0.000 1.284 189 A HN 0.680 nan 8.150 nan 0.000 0.408 190 D N -0.452 120.007 120.400 0.099 0.000 2.639 190 D HA 0.483 5.123 4.640 0.000 0.000 0.271 190 D C -1.415 174.942 176.300 0.094 0.000 1.254 190 D CA -0.282 53.767 54.000 0.081 0.000 0.810 190 D CB 1.386 42.236 40.800 0.084 0.000 1.351 190 D HN 0.464 nan 8.370 nan 0.000 0.427 191 I N 1.269 121.883 120.570 0.074 0.000 2.331 191 I HA 0.437 4.607 4.170 0.000 0.000 0.292 191 I C -0.439 175.741 176.117 0.105 0.000 0.998 191 I CA -0.677 60.672 61.300 0.082 0.000 1.267 191 I CB 1.462 39.487 38.000 0.042 0.000 1.386 191 I HN 0.026 nan 8.210 nan 0.000 0.476 192 V N 4.944 124.962 119.914 0.173 0.000 2.623 192 V HA 0.240 4.360 4.120 0.000 0.000 0.304 192 V C -0.734 175.470 176.094 0.183 0.000 1.054 192 V CA -0.660 61.730 62.300 0.150 0.000 0.882 192 V CB 2.170 34.079 31.823 0.143 0.000 1.002 192 V HN 0.602 nan 8.190 nan 0.000 0.424 193 D N 3.948 124.399 120.400 0.084 0.000 2.456 193 D HA 0.361 5.001 4.640 0.000 0.000 0.219 193 D C 1.057 177.346 176.300 -0.019 0.000 1.126 193 D CA -0.163 53.871 54.000 0.057 0.000 0.890 193 D CB 1.340 42.137 40.800 -0.005 0.000 1.025 193 D HN 0.461 nan 8.370 nan 0.000 0.511 194 L N 3.037 124.244 121.223 -0.025 0.000 2.127 194 L HA -0.139 4.201 4.340 0.000 0.000 0.211 194 L C 2.403 179.157 176.870 -0.193 0.000 1.089 194 L CA 0.875 55.664 54.840 -0.084 0.000 0.757 194 L CB -0.207 41.801 42.059 -0.085 0.000 0.899 194 L HN 0.364 nan 8.230 nan 0.000 0.434 195 K N -0.190 119.979 120.400 -0.385 0.000 2.211 195 K HA -0.170 4.150 4.320 0.000 0.000 0.203 195 K C 1.952 178.203 176.600 -0.582 0.000 1.050 195 K CA 0.992 56.724 56.287 -0.926 0.000 0.945 195 K CB 0.211 32.174 32.500 -0.895 0.000 0.732 195 K HN 0.326 nan 8.250 nan 0.000 0.451 196 Q N -0.288 119.345 119.800 -0.279 0.000 2.398 196 Q HA 0.002 4.342 4.340 0.000 0.000 0.204 196 Q C 1.798 177.754 176.000 -0.073 0.000 0.932 196 Q CA 0.581 56.292 55.803 -0.153 0.000 0.916 196 Q CB 0.769 29.448 28.738 -0.100 0.000 1.024 196 Q HN 0.173 nan 8.270 nan 0.000 0.504 197 V N -0.451 119.431 119.914 -0.054 0.000 3.048 197 V HA 0.153 4.273 4.120 0.000 0.000 0.241 197 V C 0.958 177.093 176.094 0.068 0.000 1.129 197 V CA 0.561 62.860 62.300 -0.002 0.000 1.128 197 V CB 0.464 32.278 31.823 -0.015 0.000 0.849 197 V HN 0.066 nan 8.190 nan 0.000 0.475 198 L N 1.485 122.779 121.223 0.119 0.000 2.319 198 L HA 0.531 4.871 4.340 0.000 0.000 0.267 198 L C -2.457 174.671 176.870 0.430 0.000 1.011 198 L CA -1.922 53.053 54.840 0.224 0.000 0.818 198 L CB 1.936 44.119 42.059 0.208 0.000 1.316 198 L HN 0.008 nan 8.230 nan 0.000 0.432 199 P HA 0.137 nan 4.420 nan 0.000 0.276 199 P C -0.187 177.187 177.300 0.123 0.000 1.261 199 P CA -0.377 62.882 63.100 0.265 0.000 0.800 199 P CB 0.863 32.622 31.700 0.097 0.000 1.066 200 E N -0.453 119.497 120.200 -0.415 0.000 2.130 200 E HA -0.077 4.273 4.350 0.000 0.000 0.196 200 E C 0.266 176.702 176.600 -0.273 0.000 0.998 200 E CA 1.221 57.141 56.400 -0.800 0.000 0.806 200 E CB -0.103 29.088 29.700 -0.849 0.000 0.738 200 E HN 0.345 nan 8.360 nan 0.000 0.459 201 S N 0.056 115.669 115.700 -0.146 0.000 2.472 201 S HA 0.455 4.925 4.470 0.000 0.000 0.303 201 S C -0.328 174.254 174.600 -0.029 0.000 1.099 201 S CA -0.827 57.333 58.200 -0.067 0.000 1.077 201 S CB 1.973 65.130 63.200 -0.072 0.000 1.031 201 S HN 0.164 nan 8.310 nan 0.000 0.487 202 V N 1.089 120.989 119.914 -0.023 0.000 3.165 202 V HA 0.683 4.803 4.120 0.000 0.000 0.309 202 V C -1.093 174.946 176.094 -0.092 0.000 1.267 202 V CA -1.184 61.089 62.300 -0.045 0.000 1.067 202 V CB 1.746 33.554 31.823 -0.025 0.000 1.082 202 V HN 0.799 nan 8.190 nan 0.000 0.451 203 N N -0.436 118.171 118.700 -0.155 0.000 2.319 203 N HA 0.782 5.522 4.740 0.000 0.000 0.305 203 N C -1.068 174.213 175.510 -0.382 0.000 1.103 203 N CA -0.701 52.222 53.050 -0.211 0.000 0.815 203 N CB 2.397 40.758 38.487 -0.210 0.000 1.288 203 N HN 0.917 nan 8.380 nan 0.000 0.493 204 V N -1.189 118.497 119.914 -0.379 0.000 2.769 204 V HA 1.049 5.170 4.120 0.000 0.000 0.312 204 V C 0.332 176.101 176.094 -0.540 0.000 1.061 204 V CA -0.382 61.572 62.300 -0.578 0.000 0.931 204 V CB 1.030 32.592 31.823 -0.435 0.000 1.010 204 V HN 0.835 nan 8.190 nan 0.000 0.433 205 G N 2.053 110.194 108.800 -1.098 0.000 2.348 205 G HA2 0.596 4.556 3.960 0.000 0.000 0.296 205 G HA3 0.596 4.556 3.960 0.000 0.000 0.296 205 G C -1.949 172.233 174.900 -1.196 0.000 1.258 205 G CA -0.688 43.823 45.100 -0.983 0.000 0.868 205 G HN 0.733 nan 8.290 nan 0.000 0.488 206 F N -0.173 119.592 119.950 -0.309 0.000 2.598 206 F HA 0.877 5.404 4.527 0.000 0.000 0.327 206 F C 0.524 176.358 175.800 0.056 0.000 1.057 206 F CA -0.814 57.100 58.000 -0.143 0.000 0.957 206 F CB 2.618 41.404 39.000 -0.356 0.000 1.278 206 F HN 0.561 nan 8.300 nan 0.000 0.484 207 S N 0.485 116.276 115.700 0.152 0.000 2.535 207 S HA 0.892 5.362 4.470 0.000 0.000 0.272 207 S C -1.531 173.024 174.600 -0.075 0.000 1.149 207 S CA -0.257 57.928 58.200 -0.025 0.000 0.888 207 S CB 1.385 64.428 63.200 -0.263 0.000 1.110 207 S HN 1.131 nan 8.310 nan 0.000 0.463 208 A N 1.848 124.608 122.820 -0.099 0.000 2.593 208 A HA 1.036 5.356 4.320 0.000 0.000 0.290 208 A C -1.031 176.461 177.584 -0.154 0.000 1.126 208 A CA -0.210 51.697 52.037 -0.216 0.000 0.695 208 A CB 1.229 19.971 19.000 -0.430 0.000 1.290 208 A HN 1.869 nan 8.150 nan 0.000 0.414 209 A N -0.163 122.535 122.820 -0.203 0.000 2.604 209 A HA 0.868 5.188 4.320 0.000 0.000 0.295 209 A C -0.221 177.376 177.584 0.022 0.000 1.067 209 A CA 0.198 52.200 52.037 -0.058 0.000 0.683 209 A CB 0.915 19.895 19.000 -0.032 0.000 1.281 209 A HN 2.077 nan 8.150 nan 0.000 0.407 210 T N -0.815 113.788 114.554 0.082 0.000 2.937 210 T HA 0.722 5.072 4.350 0.000 0.000 0.283 210 T C 0.835 175.557 174.700 0.036 0.000 1.012 210 T CA -0.098 62.093 62.100 0.151 0.000 0.997 210 T CB 0.971 69.965 68.868 0.209 0.000 1.136 210 T HN 1.936 nan 8.240 nan 0.000 0.551 211 G N 0.298 109.135 108.800 0.061 0.000 2.257 211 G HA2 0.202 4.162 3.960 0.000 0.000 0.235 211 G HA3 0.202 4.162 3.960 0.000 0.000 0.235 211 G C -0.324 174.515 174.900 -0.101 0.000 1.225 211 G CA -0.099 44.987 45.100 -0.024 0.000 0.878 211 G HN 0.926 nan 8.290 nan 0.000 0.505 212 D N 2.180 122.463 120.400 -0.196 0.000 2.304 212 D HA 0.315 4.955 4.640 0.000 0.000 0.250 212 D C -1.035 175.071 176.300 -0.325 0.000 1.107 212 D CA -1.592 52.254 54.000 -0.257 0.000 0.885 212 D CB 1.475 42.158 40.800 -0.194 0.000 1.192 212 D HN 0.057 nan 8.370 nan 0.000 0.436 213 P HA -0.194 nan 4.420 nan 0.000 0.216 213 P C 1.196 178.387 177.300 -0.183 0.000 1.150 213 P CA 1.240 63.914 63.100 -0.709 0.000 0.843 213 P CB 0.003 31.292 31.700 -0.686 0.000 0.787 214 S N -1.109 114.511 115.700 -0.134 0.000 2.420 214 S HA -0.141 4.329 4.470 0.000 0.000 0.237 214 S C 2.139 176.747 174.600 0.014 0.000 1.023 214 S CA 1.505 59.681 58.200 -0.041 0.000 0.991 214 S CB -1.830 61.346 63.200 -0.040 0.000 0.792 214 S HN 0.254 nan 8.310 nan 0.000 0.488 215 G N 0.726 109.540 108.800 0.024 0.000 2.813 215 G HA2 0.129 4.089 3.960 0.000 0.000 0.209 215 G HA3 0.129 4.089 3.960 0.000 0.000 0.209 215 G C 0.388 175.384 174.900 0.161 0.000 1.150 215 G CA -0.229 44.919 45.100 0.082 0.000 0.785 215 G HN 0.545 nan 8.290 nan 0.000 0.535 216 K N -0.422 120.119 120.400 0.236 0.000 3.156 216 K HA -0.154 4.166 4.320 0.000 0.000 0.266 216 K C -0.570 176.151 176.600 0.202 0.000 0.966 216 K CA 0.630 57.095 56.287 0.297 0.000 0.719 216 K CB -0.681 31.909 32.500 0.151 0.000 1.333 216 K HN 0.305 nan 8.250 nan 0.000 0.468 217 Q N 0.280 120.253 119.800 0.287 0.000 2.695 217 Q HA 0.182 4.522 4.340 0.000 0.000 0.246 217 Q C 0.368 176.333 176.000 -0.058 0.000 0.961 217 Q CA -0.213 55.616 55.803 0.044 0.000 0.708 217 Q CB 1.242 30.025 28.738 0.075 0.000 1.282 217 Q HN 0.200 nan 8.270 nan 0.000 0.482 218 R N 0.498 120.650 120.500 -0.579 0.000 2.241 218 R HA -0.076 4.264 4.340 0.000 0.000 0.224 218 R C 0.865 176.927 176.300 -0.397 0.000 1.101 218 R CA 0.892 56.447 56.100 -0.909 0.000 0.995 218 R CB 0.317 29.947 30.300 -1.117 0.000 0.870 218 R HN 0.313 nan 8.270 nan 0.000 0.463 219 N N 0.579 119.098 118.700 -0.301 0.000 2.494 219 N HA -0.001 4.739 4.740 0.000 0.000 0.182 219 N C -0.020 175.562 175.510 0.119 0.000 1.076 219 N CA 0.477 53.403 53.050 -0.207 0.000 0.908 219 N CB 0.307 38.643 38.487 -0.252 0.000 0.967 219 N HN 0.114 nan 8.380 nan 0.000 0.449 220 A N 0.455 123.363 122.820 0.147 0.000 3.026 220 A HA 0.346 4.666 4.320 0.000 0.000 0.272 220 A C 0.469 178.198 177.584 0.241 0.000 1.782 220 A CA 0.156 52.342 52.037 0.248 0.000 1.451 220 A CB -0.536 18.607 19.000 0.240 0.000 1.081 220 A HN 0.081 nan 8.150 nan 0.000 0.611 221 T N 0.194 114.908 114.554 0.266 0.000 2.769 221 T HA 0.636 4.986 4.350 0.000 0.000 0.306 221 T C -1.418 173.378 174.700 0.161 0.000 1.400 221 T CA 0.013 62.259 62.100 0.243 0.000 1.007 221 T CB 1.321 70.361 68.868 0.286 0.000 1.392 221 T HN 0.871 nan 8.240 nan 0.000 0.500 222 E N -0.447 119.787 120.200 0.058 0.000 2.429 222 E HA 0.482 4.832 4.350 0.000 0.000 0.277 222 E C -1.271 175.175 176.600 -0.256 0.000 1.130 222 E CA -1.111 55.224 56.400 -0.108 0.000 0.875 222 E CB 0.560 30.184 29.700 -0.127 0.000 1.443 222 E HN 0.725 nan 8.360 nan 0.000 0.444 223 T N -1.689 112.687 114.554 -0.297 0.000 2.927 223 T HA 0.551 4.901 4.350 0.000 0.000 0.281 223 T C -0.501 173.882 174.700 -0.528 0.000 0.998 223 T CA -0.530 61.411 62.100 -0.264 0.000 1.019 223 T CB 0.743 69.550 68.868 -0.102 0.000 1.061 223 T HN 0.584 nan 8.240 nan 0.000 0.518 224 H N 0.049 119.134 119.070 0.025 0.000 2.538 224 H HA 0.346 4.902 4.556 0.000 0.000 0.239 224 H C -1.151 174.156 175.328 -0.034 0.000 1.401 224 H CA -0.818 55.225 56.048 -0.008 0.000 1.499 224 H CB 0.267 30.015 29.762 -0.025 0.000 1.624 224 H HN 0.562 nan 8.280 nan 0.000 0.524 225 D N 2.234 122.677 120.400 0.071 0.000 2.177 225 D HA 0.224 4.864 4.640 0.000 0.000 0.247 225 D C 0.237 176.563 176.300 0.044 0.000 1.063 225 D CA -0.394 53.628 54.000 0.037 0.000 0.867 225 D CB 2.115 42.948 40.800 0.056 0.000 1.168 225 D HN 0.306 nan 8.370 nan 0.000 0.445 226 I N 2.973 123.505 120.570 -0.063 0.000 2.355 226 I HA 0.054 4.224 4.170 0.000 0.000 0.288 226 I C 1.065 177.307 176.117 0.209 0.000 0.999 226 I CA -0.505 60.756 61.300 -0.065 0.000 1.163 226 I CB 1.684 39.367 38.000 -0.528 0.000 1.316 226 I HN 0.196 nan 8.210 nan 0.000 0.454 227 L N 4.032 125.406 121.223 0.251 0.000 2.202 227 L HA 0.105 4.445 4.340 0.000 0.000 0.205 227 L C 1.013 178.029 176.870 0.243 0.000 1.083 227 L CA 0.984 55.974 54.840 0.249 0.000 0.790 227 L CB -0.962 41.176 42.059 0.132 0.000 0.942 227 L HN 0.744 nan 8.230 nan 0.000 0.452 228 S N -3.062 112.809 115.700 0.286 0.000 2.588 228 S HA 0.561 5.031 4.470 0.000 0.000 0.269 228 S C -2.003 172.916 174.600 0.532 0.000 1.157 228 S CA -0.737 57.571 58.200 0.180 0.000 0.824 228 S CB 2.540 65.804 63.200 0.106 0.000 1.126 228 S HN 0.136 nan 8.310 nan 0.000 0.464 229 W N 1.897 123.387 121.300 0.316 0.000 3.775 229 W HA 0.619 5.280 4.660 0.000 0.000 0.315 229 W C -1.538 175.257 176.519 0.461 0.000 1.169 229 W CA -0.304 57.364 57.345 0.539 0.000 1.266 229 W CB 1.269 31.215 29.460 0.810 0.000 1.269 229 W HN 1.218 nan 8.180 nan 0.000 0.471 230 S N 4.730 120.599 115.700 0.282 0.000 2.513 230 S HA 0.881 5.351 4.470 0.000 0.000 0.299 230 S C -1.535 172.856 174.600 -0.348 0.000 1.087 230 S CA -0.601 57.502 58.200 -0.162 0.000 1.012 230 S CB 2.516 65.673 63.200 -0.071 0.000 1.044 230 S HN 0.612 nan 8.310 nan 0.000 0.485 231 F N 1.247 120.566 119.950 -1.051 0.000 2.581 231 F HA 0.718 5.245 4.527 0.000 0.000 0.311 231 F C -0.730 174.624 175.800 -0.744 0.000 1.113 231 F CA -0.164 57.240 58.000 -0.993 0.000 0.935 231 F CB 2.188 40.144 39.000 -1.741 0.000 1.232 231 F HN 0.749 nan 8.300 nan 0.000 0.445 232 S N 4.175 119.237 115.700 -1.063 0.000 2.677 232 S HA 0.870 5.340 4.470 0.000 0.000 0.283 232 S C -1.415 172.790 174.600 -0.659 0.000 1.159 232 S CA -0.252 57.574 58.200 -0.623 0.000 1.001 232 S CB 1.009 64.001 63.200 -0.345 0.000 1.032 232 S HN 1.063 nan 8.310 nan 0.000 0.487 233 A N 2.958 125.589 122.820 -0.315 0.000 2.371 233 A HA 0.834 5.154 4.320 0.000 0.000 0.311 233 A C -0.453 177.160 177.584 0.048 0.000 1.068 233 A CA -0.673 51.334 52.037 -0.051 0.000 0.744 233 A CB 1.794 20.907 19.000 0.187 0.000 1.239 233 A HN 0.746 nan 8.150 nan 0.000 0.435 234 S N 2.402 118.153 115.700 0.085 0.000 2.659 234 S HA 0.609 5.080 4.470 0.000 0.000 0.312 234 S C -1.180 173.485 174.600 0.109 0.000 1.114 234 S CA -0.434 57.810 58.200 0.074 0.000 1.063 234 S CB 0.265 63.487 63.200 0.037 0.000 0.996 234 S HN 0.701 nan 8.310 nan 0.000 0.478 235 L N 7.754 129.039 121.223 0.103 0.000 2.318 235 L HA 0.520 4.860 4.340 0.000 0.000 0.277 235 L C -1.494 175.426 176.870 0.083 0.000 1.008 235 L CA -2.282 52.627 54.840 0.114 0.000 0.846 235 L CB 2.188 44.322 42.059 0.124 0.000 1.220 235 L HN 0.583 nan 8.230 nan 0.000 0.423 236 P HA 0.014 nan 4.420 nan 0.000 0.234 236 P C 0.399 177.732 177.300 0.056 0.000 1.162 236 P CA 0.568 63.703 63.100 0.058 0.000 0.759 236 P CB 0.317 32.050 31.700 0.054 0.000 0.813 237 G N 0.000 108.839 108.800 0.065 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.134 45.100 0.057 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925