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_C 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 0.000 176.626 176.600 0.043 0.000 0.988 1 K CA 0.000 56.310 56.287 0.038 0.000 0.838 1 K CB 0.000 32.524 32.500 0.039 0.000 1.064 2 T N 3.210 117.784 114.554 0.033 0.000 2.925 2 T HA 0.737 5.087 4.350 0.001 0.000 0.285 2 T C -0.017 174.704 174.700 0.035 0.000 1.021 2 T CA -0.739 61.377 62.100 0.027 0.000 1.042 2 T CB 0.672 69.543 68.868 0.006 0.000 1.037 2 T HN 0.640 nan 8.240 nan 0.000 0.481 3 I N -1.004 119.588 120.570 0.037 0.000 2.994 3 I HA 0.896 5.066 4.170 0.001 0.000 0.306 3 I C -0.884 175.241 176.117 0.013 0.000 1.195 3 I CA -0.888 60.447 61.300 0.059 0.000 1.001 3 I CB 2.583 40.657 38.000 0.124 0.000 1.244 3 I HN 0.766 nan 8.210 nan 0.000 0.437 4 S N 2.946 118.653 115.700 0.012 0.000 2.597 4 S HA 0.826 5.296 4.470 0.001 0.000 0.274 4 S C -1.204 173.364 174.600 -0.054 0.000 1.132 4 S CA -0.783 57.348 58.200 -0.116 0.000 0.835 4 S CB 1.526 64.635 63.200 -0.152 0.000 1.092 4 S HN 1.592 nan 8.310 nan 0.000 0.457 5 F N -0.430 119.390 119.950 -0.216 0.000 2.665 5 F HA 0.867 5.394 4.527 0.000 0.000 0.308 5 F C -1.338 174.221 175.800 -0.401 0.000 1.112 5 F CA -0.887 56.905 58.000 -0.346 0.000 0.972 5 F CB 1.042 39.741 39.000 -0.503 0.000 1.295 5 F HN 0.843 nan 8.300 nan 0.000 0.440 6 N N 1.398 119.979 118.700 -0.199 0.000 2.225 6 N HA 0.692 5.433 4.740 0.001 0.000 0.298 6 N C -2.326 172.971 175.510 -0.356 0.000 1.076 6 N CA -0.604 52.322 53.050 -0.207 0.000 0.792 6 N CB 1.660 40.063 38.487 -0.139 0.000 1.498 6 N HN 0.593 nan 8.380 nan 0.000 0.474 7 F N 2.292 122.247 119.950 0.010 0.000 2.513 7 F HA 0.410 4.937 4.527 0.000 0.000 0.358 7 F C 0.864 176.522 175.800 -0.236 0.000 1.118 7 F CA -0.736 57.172 58.000 -0.153 0.000 1.037 7 F CB 1.330 40.208 39.000 -0.203 0.000 1.276 7 F HN 0.554 nan 8.300 nan 0.000 0.446 8 N N 1.384 120.050 118.700 -0.057 0.000 2.300 8 N HA 0.089 4.830 4.740 0.001 0.000 0.179 8 N C 0.804 176.229 175.510 -0.142 0.000 1.016 8 N CA 1.080 54.098 53.050 -0.054 0.000 0.876 8 N CB 0.147 38.625 38.487 -0.016 0.000 0.979 8 N HN 0.681 nan 8.380 nan 0.000 0.432 9 Q N -0.182 119.448 119.800 -0.283 0.000 2.565 9 Q HA 0.641 4.982 4.340 0.001 0.000 0.294 9 Q C -1.766 173.830 176.000 -0.673 0.000 1.005 9 Q CA -0.794 54.795 55.803 -0.358 0.000 0.771 9 Q CB 0.785 29.466 28.738 -0.096 0.000 1.486 9 Q HN 0.192 nan 8.270 nan 0.000 0.422 10 F N 1.897 121.766 119.950 -0.136 0.000 2.427 10 F HA 0.542 5.069 4.527 0.001 0.000 0.348 10 F C 0.093 175.809 175.800 -0.140 0.000 1.125 10 F CA -0.850 57.046 58.000 -0.172 0.000 0.989 10 F CB 1.783 40.721 39.000 -0.103 0.000 1.165 10 F HN 0.581 nan 8.300 nan 0.000 0.442 11 H N 2.636 121.845 119.070 0.232 0.000 2.473 11 H HA 0.261 4.817 4.556 0.001 0.000 0.327 11 H C -0.037 175.375 175.328 0.140 0.000 1.105 11 H CA -0.744 55.397 56.048 0.155 0.000 1.280 11 H CB 0.991 30.826 29.762 0.121 0.000 1.450 11 H HN 0.617 nan 8.280 nan 0.000 0.492 12 Q N 1.181 121.112 119.800 0.218 0.000 2.469 12 Q HA -0.097 4.243 4.340 0.001 0.000 0.279 12 Q C 0.015 176.093 176.000 0.131 0.000 1.097 12 Q CA 0.220 56.105 55.803 0.136 0.000 0.951 12 Q CB 0.274 29.070 28.738 0.097 0.000 1.297 12 Q HN 0.637 nan 8.270 nan 0.000 0.465 13 N N 0.338 119.093 118.700 0.090 0.000 2.740 13 N HA -0.190 4.551 4.740 0.001 0.000 0.248 13 N C -1.241 174.329 175.510 0.101 0.000 1.062 13 N CA 0.891 53.987 53.050 0.077 0.000 0.704 13 N CB -0.925 37.602 38.487 0.065 0.000 0.968 13 N HN 0.488 nan 8.380 nan 0.000 0.547 14 E N 0.538 120.810 120.200 0.120 0.000 2.223 14 E HA 0.448 4.798 4.350 0.001 0.000 0.282 14 E C 1.096 177.759 176.600 0.105 0.000 1.046 14 E CA 0.501 56.996 56.400 0.158 0.000 0.857 14 E CB 0.485 30.310 29.700 0.207 0.000 1.055 14 E HN 0.364 nan 8.360 nan 0.000 0.409 15 E N 4.582 124.837 120.200 0.092 0.000 2.526 15 E HA -0.093 4.257 4.350 0.001 0.000 0.198 15 E C 0.764 177.366 176.600 0.003 0.000 1.091 15 E CA 0.671 57.092 56.400 0.035 0.000 0.880 15 E CB -0.353 29.362 29.700 0.024 0.000 0.873 15 E HN 0.510 nan 8.360 nan 0.000 0.527 16 Q N -1.113 118.727 119.800 0.068 0.000 2.402 16 Q HA 0.327 4.668 4.340 0.001 0.000 0.231 16 Q C 0.675 176.652 176.000 -0.039 0.000 0.888 16 Q CA 0.102 55.919 55.803 0.023 0.000 0.938 16 Q CB 0.687 29.636 28.738 0.351 0.000 1.086 16 Q HN 0.485 nan 8.270 nan 0.000 0.543 17 L N 1.057 122.298 121.223 0.029 0.000 2.344 17 L HA 0.426 4.766 4.340 0.001 0.000 0.272 17 L C -0.013 176.831 176.870 -0.043 0.000 1.035 17 L CA -0.630 54.203 54.840 -0.012 0.000 0.807 17 L CB 1.206 43.249 42.059 -0.027 0.000 1.237 17 L HN -0.170 nan 8.230 nan 0.000 0.442 18 K N 2.453 122.826 120.400 -0.046 0.000 2.572 18 K HA 0.474 4.795 4.320 0.001 0.000 0.244 18 K C -1.592 174.986 176.600 -0.036 0.000 0.965 18 K CA -0.529 55.728 56.287 -0.049 0.000 0.943 18 K CB 0.885 33.344 32.500 -0.068 0.000 1.154 18 K HN 0.262 nan 8.250 nan 0.000 0.447 19 L N 3.229 124.430 121.223 -0.036 0.000 2.334 19 L HA 0.436 4.776 4.340 0.001 0.000 0.277 19 L C -0.129 176.724 176.870 -0.028 0.000 1.075 19 L CA 0.137 54.955 54.840 -0.037 0.000 0.804 19 L CB 1.531 43.563 42.059 -0.044 0.000 1.174 19 L HN 0.647 nan 8.230 nan 0.000 0.438 20 Q N 2.862 122.647 119.800 -0.024 0.000 2.397 20 Q HA 0.632 4.972 4.340 0.001 0.000 0.275 20 Q C -0.388 175.599 176.000 -0.022 0.000 1.090 20 Q CA -0.985 54.806 55.803 -0.021 0.000 0.809 20 Q CB 2.603 31.331 28.738 -0.015 0.000 1.362 20 Q HN 0.419 nan 8.270 nan 0.000 0.431 21 R N 0.628 121.115 120.500 -0.021 0.000 3.910 21 R HA -0.219 4.121 4.340 0.001 0.000 0.415 21 R C 0.242 176.532 176.300 -0.017 0.000 0.241 21 R CA 1.689 57.777 56.100 -0.021 0.000 1.327 21 R CB -1.526 28.759 30.300 -0.025 0.000 1.012 21 R HN 0.852 nan 8.270 nan 0.000 0.557 22 D N 1.718 122.110 120.400 -0.014 0.000 2.378 22 D HA 0.173 4.814 4.640 0.001 0.000 0.227 22 D C 0.416 176.710 176.300 -0.011 0.000 1.012 22 D CA 1.030 55.027 54.000 -0.006 0.000 0.905 22 D CB -0.274 40.530 40.800 0.006 0.000 0.895 22 D HN 0.570 nan 8.370 nan 0.000 0.532 23 A N 0.867 123.673 122.820 -0.024 0.000 2.546 23 A HA 0.319 4.639 4.320 0.001 0.000 0.243 23 A C 0.486 178.045 177.584 -0.041 0.000 1.063 23 A CA 0.259 52.270 52.037 -0.043 0.000 0.757 23 A CB 0.134 19.102 19.000 -0.054 0.000 0.991 23 A HN 0.084 nan 8.150 nan 0.000 0.503 24 R N 1.683 122.152 120.500 -0.052 0.000 2.535 24 R HA 0.530 4.870 4.340 0.001 0.000 0.274 24 R C -1.572 174.697 176.300 -0.051 0.000 1.090 24 R CA -0.379 55.699 56.100 -0.037 0.000 0.930 24 R CB 1.000 31.292 30.300 -0.013 0.000 1.223 24 R HN 0.656 nan 8.270 nan 0.000 0.441 25 I N 3.925 124.474 120.570 -0.034 0.000 2.325 25 I HA 0.257 4.427 4.170 0.001 0.000 0.291 25 I C 0.711 176.843 176.117 0.025 0.000 1.019 25 I CA -0.390 60.901 61.300 -0.017 0.000 1.302 25 I CB 1.564 39.576 38.000 0.019 0.000 1.401 25 I HN 0.793 nan 8.210 nan 0.000 0.485 26 S N 3.817 119.537 115.700 0.033 0.000 2.633 26 S HA 0.180 4.650 4.470 0.001 0.000 0.257 26 S C 1.135 175.776 174.600 0.068 0.000 1.265 26 S CA -0.458 57.770 58.200 0.046 0.000 0.980 26 S CB 1.182 64.408 63.200 0.042 0.000 1.017 26 S HN 0.594 nan 8.310 nan 0.000 0.577 27 S N 1.327 117.064 115.700 0.062 0.000 2.406 27 S HA -0.034 4.436 4.470 0.001 0.000 0.228 27 S C 1.574 176.223 174.600 0.083 0.000 1.020 27 S CA 0.634 58.875 58.200 0.068 0.000 0.965 27 S CB -0.662 62.569 63.200 0.052 0.000 0.798 27 S HN 0.720 nan 8.310 nan 0.000 0.488 28 N N 1.372 120.119 118.700 0.078 0.000 2.573 28 N HA 0.028 4.768 4.740 0.001 0.000 0.187 28 N C 0.018 175.598 175.510 0.117 0.000 1.107 28 N CA 0.567 53.668 53.050 0.085 0.000 0.918 28 N CB -0.074 38.455 38.487 0.070 0.000 0.966 28 N HN 0.225 nan 8.380 nan 0.000 0.448 29 S N -1.399 114.385 115.700 0.141 0.000 3.391 29 S HA -0.120 4.350 4.470 0.001 0.000 0.283 29 S C 0.051 174.798 174.600 0.244 0.000 1.272 29 S CA 0.625 58.940 58.200 0.192 0.000 0.912 29 S CB -1.962 61.350 63.200 0.187 0.000 1.109 29 S HN 0.385 nan 8.310 nan 0.000 0.648 30 V N -0.481 119.537 119.914 0.174 0.000 2.547 30 V HA 0.870 4.991 4.120 0.001 0.000 0.299 30 V C 0.121 176.226 176.094 0.020 0.000 1.040 30 V CA -1.146 61.253 62.300 0.164 0.000 0.913 30 V CB 1.761 33.643 31.823 0.097 0.000 0.992 30 V HN 0.289 nan 8.190 nan 0.000 0.449 31 L N 4.443 125.563 121.223 -0.173 0.000 2.295 31 L HA 0.493 4.833 4.340 0.001 0.000 0.288 31 L C 0.248 176.981 176.870 -0.229 0.000 1.079 31 L CA 0.352 54.947 54.840 -0.407 0.000 0.830 31 L CB 0.045 41.523 42.059 -0.968 0.000 1.200 31 L HN 0.850 nan 8.230 nan 0.000 0.438 32 E N 5.959 126.079 120.200 -0.134 0.000 2.014 32 E HA 0.130 4.481 4.350 0.001 0.000 0.275 32 E C 0.809 177.371 176.600 -0.063 0.000 0.997 32 E CA -0.205 56.156 56.400 -0.066 0.000 0.804 32 E CB 1.007 30.693 29.700 -0.023 0.000 1.090 32 E HN 0.730 nan 8.360 nan 0.000 0.401 33 L N 1.714 122.902 121.223 -0.058 0.000 2.046 33 L HA -0.097 4.243 4.340 0.001 0.000 0.208 33 L C 1.449 178.323 176.870 0.007 0.000 1.077 33 L CA 1.162 55.975 54.840 -0.044 0.000 0.747 33 L CB -0.482 41.546 42.059 -0.051 0.000 0.896 33 L HN 0.479 nan 8.230 nan 0.000 0.432 34 T N -2.947 111.651 114.554 0.074 0.000 2.918 34 T HA 0.562 4.913 4.350 0.001 0.000 0.286 34 T C -0.096 174.650 174.700 0.077 0.000 1.026 34 T CA -0.872 61.286 62.100 0.097 0.000 1.031 34 T CB 1.597 70.592 68.868 0.211 0.000 1.046 34 T HN 0.085 nan 8.240 nan 0.000 0.479 35 K N 0.612 121.054 120.400 0.070 0.000 2.436 35 K HA 0.508 4.828 4.320 0.001 0.000 0.282 35 K C -0.156 176.488 176.600 0.073 0.000 1.044 35 K CA -0.349 55.976 56.287 0.063 0.000 1.028 35 K CB -0.055 32.484 32.500 0.065 0.000 0.919 35 K HN 1.100 nan 8.250 nan 0.000 0.474 36 V N 4.379 124.325 119.914 0.054 0.000 2.419 36 V HA 0.538 4.659 4.120 0.001 0.000 0.287 36 V C -0.458 175.663 176.094 0.045 0.000 1.017 36 V CA -0.464 61.866 62.300 0.050 0.000 0.844 36 V CB 1.341 33.181 31.823 0.029 0.000 1.011 36 V HN 0.948 nan 8.190 nan 0.000 0.429 37 V N 3.466 123.414 119.914 0.055 0.000 2.394 37 V HA 0.610 4.731 4.120 0.001 0.000 0.282 37 V C 0.310 176.430 176.094 0.043 0.000 1.031 37 V CA -0.016 62.312 62.300 0.048 0.000 0.881 37 V CB 0.558 32.412 31.823 0.053 0.000 0.982 37 V HN 1.056 nan 8.190 nan 0.000 0.451 38 N N 3.720 122.440 118.700 0.034 0.000 2.727 38 N HA -0.159 4.582 4.740 0.001 0.000 0.251 38 N C 1.046 176.573 175.510 0.028 0.000 1.040 38 N CA 0.522 53.590 53.050 0.030 0.000 0.712 38 N CB -1.192 37.313 38.487 0.031 0.000 0.912 38 N HN 1.907 nan 8.380 nan 0.000 0.545 39 G N -1.693 107.120 108.800 0.022 0.000 2.200 39 G HA2 -0.322 3.639 3.960 0.001 0.000 0.267 39 G HA3 -0.322 3.639 3.960 0.001 0.000 0.267 39 G C 0.057 174.960 174.900 0.005 0.000 0.993 39 G CA 0.632 45.738 45.100 0.011 0.000 0.701 39 G HN 0.487 nan 8.290 nan 0.000 0.524 40 V N 2.195 122.127 119.914 0.029 0.000 2.487 40 V HA 0.521 4.642 4.120 0.001 0.000 0.298 40 V C -1.835 174.300 176.094 0.070 0.000 1.028 40 V CA -1.695 60.633 62.300 0.047 0.000 0.860 40 V CB 2.459 34.350 31.823 0.113 0.000 0.991 40 V HN 0.157 nan 8.190 nan 0.000 0.427 41 P HA 0.156 nan 4.420 nan 0.000 0.276 41 P C -0.348 177.058 177.300 0.177 0.000 1.230 41 P CA 0.214 63.365 63.100 0.086 0.000 0.776 41 P CB 1.301 33.015 31.700 0.024 0.000 0.888 42 T N 3.317 117.976 114.554 0.174 0.000 2.943 42 T HA 0.532 4.882 4.350 0.001 0.000 0.284 42 T C -0.200 174.692 174.700 0.320 0.000 1.015 42 T CA -0.705 61.533 62.100 0.230 0.000 1.042 42 T CB 0.250 69.243 68.868 0.209 0.000 1.055 42 T HN 0.415 nan 8.240 nan 0.000 0.500 43 W N 3.136 124.467 121.300 0.052 0.000 2.030 43 W HA 0.396 5.057 4.660 0.001 0.000 0.412 43 W C 0.371 176.898 176.519 0.012 0.000 1.715 43 W CA -1.375 55.987 57.345 0.029 0.000 1.895 43 W CB -1.536 27.928 29.460 0.006 0.000 1.381 43 W HN 0.816 nan 8.180 nan 0.000 0.717 44 N N 0.037 118.572 118.700 -0.274 0.000 2.727 44 N HA -0.247 4.493 4.740 0.001 0.000 0.249 44 N C -1.235 174.182 175.510 -0.156 0.000 1.048 44 N CA 1.265 54.055 53.050 -0.433 0.000 0.714 44 N CB -1.230 36.786 38.487 -0.786 0.000 0.959 44 N HN 0.707 nan 8.380 nan 0.000 0.544 45 S N -0.625 115.048 115.700 -0.045 0.000 2.513 45 S HA 0.819 5.289 4.470 0.001 0.000 0.299 45 S C -0.722 173.870 174.600 -0.012 0.000 1.087 45 S CA 0.003 58.201 58.200 -0.002 0.000 1.012 45 S CB 1.528 64.765 63.200 0.063 0.000 1.044 45 S HN 0.252 nan 8.310 nan 0.000 0.485 46 T N 2.441 116.983 114.554 -0.021 0.000 2.993 46 T HA 0.757 5.108 4.350 0.001 0.000 0.312 46 T C -0.425 174.258 174.700 -0.028 0.000 1.115 46 T CA -0.678 61.403 62.100 -0.032 0.000 1.027 46 T CB 1.614 70.455 68.868 -0.045 0.000 1.116 46 T HN 0.948 nan 8.240 nan 0.000 0.464 47 G N 1.737 110.517 108.800 -0.034 0.000 2.720 47 G HA2 0.723 4.684 3.960 0.001 0.000 0.295 47 G HA3 0.723 4.684 3.960 0.001 0.000 0.295 47 G C -1.773 173.107 174.900 -0.033 0.000 1.437 47 G CA -0.905 44.176 45.100 -0.031 0.000 0.886 47 G HN 0.647 nan 8.290 nan 0.000 0.509 48 R N -0.613 119.876 120.500 -0.018 0.000 2.808 48 R HA 0.844 5.184 4.340 0.001 0.000 0.272 48 R C -0.940 175.370 176.300 0.016 0.000 0.995 48 R CA -0.886 55.227 56.100 0.022 0.000 0.917 48 R CB 2.651 32.981 30.300 0.050 0.000 1.217 48 R HN 0.889 nan 8.270 nan 0.000 0.471 49 A N 2.316 125.163 122.820 0.045 0.000 2.414 49 A HA 0.545 4.865 4.320 0.001 0.000 0.286 49 A C -1.433 176.163 177.584 0.020 0.000 1.073 49 A CA -0.656 51.386 52.037 0.008 0.000 0.727 49 A CB 0.945 19.917 19.000 -0.047 0.000 1.215 49 A HN 0.313 nan 8.150 nan 0.000 0.430 50 L N 1.731 122.960 121.223 0.009 0.000 2.342 50 L HA 0.418 4.758 4.340 0.001 0.000 0.271 50 L C -0.199 176.722 176.870 0.084 0.000 1.008 50 L CA -0.677 54.155 54.840 -0.014 0.000 0.818 50 L CB 1.086 43.099 42.059 -0.076 0.000 1.296 50 L HN 0.786 nan 8.230 nan 0.000 0.427 51 Y N 1.386 121.693 120.300 0.011 0.000 2.526 51 Y HA 0.193 4.744 4.550 0.001 0.000 0.330 51 Y C 1.299 177.125 175.900 -0.123 0.000 1.156 51 Y CA 0.290 58.333 58.100 -0.094 0.000 1.419 51 Y CB 1.267 39.552 38.460 -0.291 0.000 1.250 51 Y HN 0.785 nan 8.280 nan 0.000 0.540 52 A N 5.011 127.480 122.820 -0.585 0.000 1.917 52 A HA -0.089 4.231 4.320 0.001 0.000 0.219 52 A C 1.450 178.778 177.584 -0.427 0.000 1.182 52 A CA 1.945 53.716 52.037 -0.444 0.000 0.633 52 A CB -1.157 17.610 19.000 -0.388 0.000 0.819 52 A HN 0.783 nan 8.150 nan 0.000 0.448 53 K N 1.508 121.505 120.400 -0.672 0.000 2.174 53 K HA 0.552 4.873 4.320 0.001 0.000 0.275 53 K C -2.616 173.950 176.600 -0.057 0.000 1.015 53 K CA -1.923 54.190 56.287 -0.290 0.000 0.933 53 K CB -0.189 32.185 32.500 -0.211 0.000 1.025 53 K HN 0.435 nan 8.250 nan 0.000 0.463 54 P HA 0.336 nan 4.420 nan 0.000 0.277 54 P C -0.417 176.917 177.300 0.058 0.000 1.240 54 P CA -0.337 62.764 63.100 0.000 0.000 0.798 54 P CB 1.147 32.827 31.700 -0.032 0.000 0.979 55 V N -0.335 119.608 119.914 0.049 0.000 2.715 55 V HA 0.464 4.585 4.120 0.001 0.000 0.310 55 V C -0.263 175.866 176.094 0.058 0.000 1.054 55 V CA -0.987 61.364 62.300 0.085 0.000 0.928 55 V CB 1.613 33.497 31.823 0.103 0.000 1.007 55 V HN 0.517 nan 8.190 nan 0.000 0.437 56 Q N 1.955 121.799 119.800 0.074 0.000 2.360 56 Q HA 0.426 4.767 4.340 0.001 0.000 0.254 56 Q C 0.627 176.698 176.000 0.118 0.000 0.975 56 Q CA -0.322 55.509 55.803 0.046 0.000 0.912 56 Q CB 1.807 30.555 28.738 0.017 0.000 1.212 56 Q HN 1.017 nan 8.270 nan 0.000 0.452 57 V N 2.840 122.848 119.914 0.158 0.000 2.878 57 V HA 0.217 4.338 4.120 0.001 0.000 0.250 57 V C 0.334 176.676 176.094 0.413 0.000 1.075 57 V CA 0.191 62.667 62.300 0.293 0.000 1.096 57 V CB -0.559 31.457 31.823 0.322 0.000 0.724 57 V HN 0.696 nan 8.190 nan 0.000 0.467 58 W N -0.315 121.044 121.300 0.097 0.000 3.137 58 W HA 0.705 5.365 4.660 0.001 0.000 0.324 58 W C -2.308 174.252 176.519 0.068 0.000 1.253 58 W CA -1.347 56.052 57.345 0.090 0.000 1.183 58 W CB 1.381 30.896 29.460 0.092 0.000 1.424 58 W HN 0.069 nan 8.180 nan 0.000 0.566 59 D N 0.756 121.268 120.400 0.187 0.000 2.408 59 D HA 0.334 4.974 4.640 0.001 0.000 0.243 59 D C 1.137 177.495 176.300 0.096 0.000 1.075 59 D CA -0.245 53.749 54.000 -0.009 0.000 0.832 59 D CB 2.185 43.013 40.800 0.046 0.000 1.162 59 D HN 0.351 nan 8.370 nan 0.000 0.515 60 S N 1.534 117.166 115.700 -0.112 0.000 2.481 60 S HA -0.127 4.343 4.470 0.001 0.000 0.231 60 S C 1.558 176.220 174.600 0.103 0.000 0.996 60 S CA 0.834 59.083 58.200 0.081 0.000 0.942 60 S CB -0.193 62.971 63.200 -0.060 0.000 0.768 60 S HN 0.501 nan 8.310 nan 0.000 0.520 61 T N 2.611 117.193 114.554 0.048 0.000 2.770 61 T HA -0.053 4.298 4.350 0.001 0.000 0.263 61 T C 2.217 176.959 174.700 0.071 0.000 1.039 61 T CA 1.927 64.056 62.100 0.048 0.000 1.142 61 T CB -0.699 68.183 68.868 0.023 0.000 0.868 61 T HN 0.846 nan 8.240 nan 0.000 0.435 62 T N -1.707 112.899 114.554 0.087 0.000 3.037 62 T HA 0.409 4.759 4.350 0.001 0.000 0.252 62 T C 1.914 176.687 174.700 0.121 0.000 1.073 62 T CA 0.929 63.084 62.100 0.091 0.000 1.091 62 T CB 0.006 68.923 68.868 0.082 0.000 0.935 62 T HN 0.518 nan 8.240 nan 0.000 0.488 63 G N 1.684 110.596 108.800 0.186 0.000 2.176 63 G HA2 -0.258 3.702 3.960 0.001 0.000 0.253 63 G HA3 -0.258 3.702 3.960 0.001 0.000 0.253 63 G C -0.084 174.940 174.900 0.206 0.000 0.979 63 G CA -0.039 45.190 45.100 0.215 0.000 0.641 63 G HN 0.685 nan 8.290 nan 0.000 0.530 64 N N -0.165 118.652 118.700 0.195 0.000 2.518 64 N HA 0.427 5.167 4.740 0.001 0.000 0.266 64 N C -0.157 175.508 175.510 0.258 0.000 1.196 64 N CA 0.307 53.463 53.050 0.176 0.000 0.947 64 N CB 2.248 40.817 38.487 0.137 0.000 1.098 64 N HN 0.294 nan 8.380 nan 0.000 0.450 65 V N 1.406 121.453 119.914 0.222 0.000 2.667 65 V HA 0.729 4.849 4.120 0.001 0.000 0.308 65 V C -0.377 175.880 176.094 0.271 0.000 1.048 65 V CA -0.553 61.922 62.300 0.290 0.000 0.928 65 V CB 1.404 33.365 31.823 0.229 0.000 1.004 65 V HN 0.745 nan 8.190 nan 0.000 0.444 66 A N 4.384 127.400 122.820 0.327 0.000 2.322 66 A HA 0.753 5.073 4.320 0.001 0.000 0.269 66 A C 0.275 178.084 177.584 0.375 0.000 1.094 66 A CA -0.222 51.996 52.037 0.303 0.000 0.807 66 A CB 0.634 19.817 19.000 0.305 0.000 1.047 66 A HN 0.988 nan 8.150 nan 0.000 0.487 67 S N 0.010 115.860 115.700 0.250 0.000 2.565 67 S HA 0.797 5.268 4.470 0.001 0.000 0.290 67 S C -0.726 174.006 174.600 0.220 0.000 1.150 67 S CA -0.240 58.064 58.200 0.172 0.000 1.058 67 S CB 0.733 63.943 63.200 0.017 0.000 1.032 67 S HN 0.882 nan 8.310 nan 0.000 0.510 68 F N -0.190 119.811 119.950 0.085 0.000 2.686 68 F HA 0.798 5.325 4.527 0.001 0.000 0.311 68 F C -1.031 174.675 175.800 -0.157 0.000 1.128 68 F CA -0.987 56.944 58.000 -0.116 0.000 0.946 68 F CB 1.332 40.255 39.000 -0.128 0.000 1.336 68 F HN 0.534 nan 8.300 nan 0.000 0.457 69 E N 0.873 121.046 120.200 -0.045 0.000 2.308 69 E HA 0.513 4.864 4.350 0.001 0.000 0.275 69 E C -1.962 174.574 176.600 -0.107 0.000 0.890 69 E CA -0.625 55.721 56.400 -0.090 0.000 0.754 69 E CB 2.397 32.007 29.700 -0.150 0.000 1.207 69 E HN 0.944 nan 8.360 nan 0.000 0.426 70 T N 3.251 117.845 114.554 0.066 0.000 2.912 70 T HA 0.597 4.948 4.350 0.001 0.000 0.299 70 T C -1.380 173.447 174.700 0.210 0.000 1.052 70 T CA -0.566 61.654 62.100 0.199 0.000 0.996 70 T CB 0.939 70.100 68.868 0.489 0.000 1.070 70 T HN 0.467 nan 8.240 nan 0.000 0.465 71 R N 2.694 123.379 120.500 0.309 0.000 2.628 71 R HA 0.788 5.129 4.340 0.001 0.000 0.288 71 R C -1.251 175.351 176.300 0.504 0.000 0.980 71 R CA -0.740 55.487 56.100 0.212 0.000 0.891 71 R CB 1.684 32.029 30.300 0.075 0.000 1.188 71 R HN 0.645 nan 8.270 nan 0.000 0.450 72 F N -1.979 118.122 119.950 0.252 0.000 2.686 72 F HA 0.687 5.215 4.527 0.000 0.000 0.311 72 F C -1.142 174.722 175.800 0.106 0.000 1.128 72 F CA -1.010 57.164 58.000 0.289 0.000 0.946 72 F CB 1.746 40.981 39.000 0.391 0.000 1.336 72 F HN 0.209 nan 8.300 nan 0.000 0.457 73 S N 1.280 117.156 115.700 0.295 0.000 2.500 73 S HA 0.825 5.296 4.470 0.001 0.000 0.301 73 S C -1.319 173.392 174.600 0.184 0.000 1.092 73 S CA -0.597 57.632 58.200 0.048 0.000 1.030 73 S CB 1.546 64.754 63.200 0.013 0.000 1.031 73 S HN 0.744 nan 8.310 nan 0.000 0.483 74 F N -0.253 119.707 119.950 0.017 0.000 2.650 74 F HA 0.914 5.441 4.527 0.001 0.000 0.320 74 F C -0.495 175.310 175.800 0.008 0.000 1.091 74 F CA -1.093 56.910 58.000 0.004 0.000 0.962 74 F CB 1.288 40.280 39.000 -0.012 0.000 1.363 74 F HN 0.447 nan 8.300 nan 0.000 0.482 75 S N 1.027 116.982 115.700 0.424 0.000 2.548 75 S HA 0.780 5.250 4.470 0.001 0.000 0.276 75 S C -1.590 173.206 174.600 0.327 0.000 1.129 75 S CA -0.571 57.805 58.200 0.292 0.000 0.931 75 S CB 0.979 64.256 63.200 0.128 0.000 1.068 75 S HN 0.680 nan 8.310 nan 0.000 0.480 76 I N 4.037 124.790 120.570 0.304 0.000 2.439 76 I HA 0.459 4.629 4.170 0.001 0.000 0.283 76 I C -0.054 176.103 176.117 0.067 0.000 1.023 76 I CA -0.523 60.866 61.300 0.149 0.000 1.100 76 I CB 1.689 39.824 38.000 0.225 0.000 1.238 76 I HN 0.464 nan 8.210 nan 0.000 0.445 77 R N 5.488 125.974 120.500 -0.023 0.000 2.294 77 R HA 0.433 4.773 4.340 0.001 0.000 0.319 77 R C -0.781 175.460 176.300 -0.099 0.000 0.984 77 R CA -0.480 55.590 56.100 -0.050 0.000 0.861 77 R CB 1.156 31.419 30.300 -0.063 0.000 1.104 77 R HN 0.560 nan 8.270 nan 0.000 0.451 78 Q N 5.091 124.837 119.800 -0.089 0.000 2.560 78 Q HA 0.206 4.546 4.340 0.001 0.000 0.238 78 Q C -1.918 173.968 176.000 -0.190 0.000 1.079 78 Q CA -1.819 53.920 55.803 -0.107 0.000 0.866 78 Q CB 1.889 30.612 28.738 -0.025 0.000 1.153 78 Q HN 0.484 nan 8.270 nan 0.000 0.530 79 P HA -0.139 nan 4.420 nan 0.000 0.216 79 P C -0.441 176.546 177.300 -0.522 0.000 1.150 79 P CA 1.140 63.876 63.100 -0.606 0.000 0.837 79 P CB 0.278 31.321 31.700 -1.095 0.000 0.786 80 F N 0.006 119.960 119.950 0.008 0.000 2.291 80 F HA 0.304 4.831 4.527 0.001 0.000 0.368 80 F C -1.136 174.677 175.800 0.023 0.000 1.085 80 F CA -3.062 54.943 58.000 0.008 0.000 1.165 80 F CB -0.144 38.858 39.000 0.004 0.000 1.429 80 F HN -0.032 nan 8.300 nan 0.000 0.503 81 P HA -0.204 nan 4.420 nan 0.000 0.215 81 P C 0.642 178.009 177.300 0.111 0.000 1.163 81 P CA 1.558 64.714 63.100 0.094 0.000 0.894 81 P CB 0.119 31.854 31.700 0.058 0.000 0.791 82 R N 0.544 121.102 120.500 0.097 0.000 2.668 82 R HA 0.400 4.741 4.340 0.001 0.000 0.279 82 R C -1.728 174.598 176.300 0.043 0.000 0.976 82 R CA -1.614 54.517 56.100 0.053 0.000 0.978 82 R CB -1.190 29.116 30.300 0.011 0.000 1.133 82 R HN 0.182 nan 8.270 nan 0.000 0.484 83 P HA -0.053 nan 4.420 nan 0.000 0.224 83 P C -0.561 176.701 177.300 -0.064 0.000 1.157 83 P CA 1.263 64.266 63.100 -0.161 0.000 0.799 83 P CB -0.037 31.429 31.700 -0.389 0.000 0.809 84 H N -3.977 115.167 119.070 0.123 0.000 3.098 84 H HA 0.358 4.914 4.556 0.001 0.000 0.293 84 H C -3.355 172.091 175.328 0.197 0.000 1.231 84 H CA -1.964 54.188 56.048 0.173 0.000 1.592 84 H CB -0.213 29.706 29.762 0.261 0.000 2.251 84 H HN -0.191 nan 8.280 nan 0.000 0.415 85 P HA 0.457 nan 4.420 nan 0.000 0.272 85 P C -0.725 176.682 177.300 0.178 0.000 1.230 85 P CA -0.000 63.226 63.100 0.211 0.000 0.788 85 P CB 1.031 32.822 31.700 0.151 0.000 0.949 86 A N 0.988 123.883 122.820 0.126 0.000 2.608 86 A HA 0.453 4.773 4.320 0.001 0.000 0.292 86 A C -0.612 177.077 177.584 0.175 0.000 1.066 86 A CA -0.306 51.776 52.037 0.076 0.000 0.676 86 A CB 0.719 19.542 19.000 -0.295 0.000 1.277 86 A HN 0.427 nan 8.150 nan 0.000 0.413 87 D N -0.587 119.937 120.400 0.206 0.000 2.469 87 D HA 0.454 5.095 4.640 0.001 0.000 0.240 87 D C 0.716 177.239 176.300 0.371 0.000 1.087 87 D CA 1.465 55.567 54.000 0.170 0.000 0.876 87 D CB 1.007 41.794 40.800 -0.022 0.000 1.160 87 D HN 1.413 nan 8.370 nan 0.000 0.497 88 G N -0.035 108.993 108.800 0.381 0.000 2.353 88 G HA2 0.303 4.264 3.960 0.001 0.000 0.424 88 G HA3 0.303 4.264 3.960 0.001 0.000 0.424 88 G C -1.899 172.973 174.900 -0.048 0.000 1.320 88 G CA -0.617 44.681 45.100 0.330 0.000 0.995 88 G HN 0.309 nan 8.290 nan 0.000 0.580 89 L N -1.700 119.462 121.223 -0.101 0.000 2.327 89 L HA 1.021 5.361 4.340 0.001 0.000 0.258 89 L C 0.109 176.868 176.870 -0.185 0.000 1.024 89 L CA -1.117 53.598 54.840 -0.208 0.000 0.825 89 L CB 1.902 43.859 42.059 -0.170 0.000 1.386 89 L HN 2.030 nan 8.230 nan 0.000 0.417 90 V N -1.340 118.503 119.914 -0.119 0.000 3.114 90 V HA 0.691 4.812 4.120 0.001 0.000 0.308 90 V C -1.272 174.931 176.094 0.181 0.000 1.168 90 V CA -0.614 61.679 62.300 -0.012 0.000 1.015 90 V CB 1.775 33.436 31.823 -0.270 0.000 1.050 90 V HN 1.015 nan 8.190 nan 0.000 0.433 91 F N 5.284 125.307 119.950 0.121 0.000 2.436 91 F HA 0.928 5.455 4.527 0.001 0.000 0.340 91 F C -0.917 174.938 175.800 0.090 0.000 1.113 91 F CA -1.263 56.674 58.000 -0.106 0.000 1.022 91 F CB 1.565 40.551 39.000 -0.024 0.000 1.128 91 F HN 0.797 nan 8.300 nan 0.000 0.466 92 F N 5.051 124.340 119.950 -1.101 0.000 2.662 92 F HA 0.804 5.331 4.527 0.001 0.000 0.312 92 F C -2.086 173.284 175.800 -0.717 0.000 1.113 92 F CA -2.006 55.597 58.000 -0.661 0.000 0.951 92 F CB 1.091 39.887 39.000 -0.340 0.000 1.344 92 F HN 0.305 nan 8.300 nan 0.000 0.462 93 I N 2.123 122.498 120.570 -0.324 0.000 2.498 93 I HA 0.814 4.985 4.170 0.001 0.000 0.290 93 I C -0.512 175.633 176.117 0.047 0.000 1.032 93 I CA -0.897 60.222 61.300 -0.302 0.000 1.073 93 I CB 1.609 39.536 38.000 -0.122 0.000 1.251 93 I HN 1.053 nan 8.210 nan 0.000 0.426 94 A N 6.954 129.761 122.820 -0.021 0.000 2.602 94 A HA 0.892 5.212 4.320 0.001 0.000 0.290 94 A C -2.968 174.618 177.584 0.004 0.000 1.114 94 A CA -1.597 50.529 52.037 0.149 0.000 0.683 94 A CB 1.600 20.776 19.000 0.294 0.000 1.281 94 A HN 0.364 nan 8.150 nan 0.000 0.416 95 P HA 0.315 nan 4.420 nan 0.000 0.271 95 P C -2.515 174.721 177.300 -0.106 0.000 1.233 95 P CA -0.644 62.434 63.100 -0.036 0.000 0.789 95 P CB -0.265 31.426 31.700 -0.015 0.000 0.951 96 P HA 0.074 nan 4.420 nan 0.000 0.272 96 P C -0.527 176.705 177.300 -0.113 0.000 1.230 96 P CA 0.056 63.097 63.100 -0.098 0.000 0.788 96 P CB -0.101 31.554 31.700 -0.075 0.000 0.949 97 N N -2.337 116.297 118.700 -0.109 0.000 2.727 97 N HA -0.148 4.593 4.740 0.001 0.000 0.249 97 N C -0.326 175.105 175.510 -0.132 0.000 1.048 97 N CA 0.426 53.415 53.050 -0.102 0.000 0.714 97 N CB -1.595 36.846 38.487 -0.077 0.000 0.959 97 N HN 0.577 nan 8.380 nan 0.000 0.544 98 T N -4.209 110.226 114.554 -0.199 0.000 2.927 98 T HA 0.673 5.023 4.350 0.001 0.000 0.281 98 T C 0.226 174.832 174.700 -0.156 0.000 0.998 98 T CA -0.286 61.633 62.100 -0.301 0.000 1.019 98 T CB 1.849 70.241 68.868 -0.793 0.000 1.061 98 T HN 0.341 nan 8.240 nan 0.000 0.518 99 Q N 0.492 120.247 119.800 -0.076 0.000 2.248 99 Q HA 0.607 4.947 4.340 0.001 0.000 0.263 99 Q C 0.291 176.311 176.000 0.032 0.000 1.007 99 Q CA -1.029 54.765 55.803 -0.015 0.000 0.877 99 Q CB 0.183 28.918 28.738 -0.005 0.000 1.315 99 Q HN 0.916 nan 8.270 nan 0.000 0.454 100 T N 1.684 116.241 114.554 0.004 0.000 2.905 100 T HA 0.399 4.749 4.350 0.001 0.000 0.299 100 T C 0.968 175.664 174.700 -0.006 0.000 1.024 100 T CA 0.512 62.606 62.100 -0.010 0.000 1.151 100 T CB 0.228 69.078 68.868 -0.030 0.000 0.987 100 T HN 0.903 nan 8.240 nan 0.000 0.535 101 G N 1.923 110.707 108.800 -0.028 0.000 2.582 101 G HA2 0.399 4.359 3.960 0.001 0.000 0.232 101 G HA3 0.399 4.359 3.960 0.001 0.000 0.232 101 G C -0.161 174.686 174.900 -0.089 0.000 1.458 101 G CA -0.568 44.477 45.100 -0.091 0.000 1.062 101 G HN 0.690 nan 8.290 nan 0.000 0.566 102 E N -0.919 119.214 120.200 -0.111 0.000 2.373 102 E HA 0.436 4.786 4.350 0.001 0.000 0.267 102 E C 0.978 177.607 176.600 0.049 0.000 1.032 102 E CA 0.547 56.931 56.400 -0.027 0.000 0.889 102 E CB 0.691 30.375 29.700 -0.026 0.000 0.984 102 E HN 0.502 nan 8.360 nan 0.000 0.425 103 G N 2.152 110.964 108.800 0.019 0.000 2.624 103 G HA2 0.460 4.420 3.960 0.001 0.000 0.217 103 G HA3 0.460 4.420 3.960 0.001 0.000 0.217 103 G C 0.607 175.484 174.900 -0.037 0.000 1.506 103 G CA -0.130 44.958 45.100 -0.020 0.000 1.072 103 G HN 0.953 nan 8.290 nan 0.000 0.568 104 G N -0.865 107.864 108.800 -0.119 0.000 2.596 104 G HA2 0.043 4.004 3.960 0.001 0.000 0.295 104 G HA3 0.043 4.004 3.960 0.001 0.000 0.295 104 G C 1.435 176.132 174.900 -0.340 0.000 1.240 104 G CA 0.936 45.912 45.100 -0.208 0.000 0.985 104 G HN 1.785 nan 8.290 nan 0.000 0.555 105 G N -1.374 107.178 108.800 -0.414 0.000 2.653 105 G HA2 0.140 4.100 3.960 0.001 0.000 0.212 105 G HA3 0.140 4.100 3.960 0.001 0.000 0.212 105 G C 1.145 175.530 174.900 -0.859 0.000 1.138 105 G CA 1.670 46.436 45.100 -0.557 0.000 0.782 105 G HN 0.589 nan 8.290 nan 0.000 0.535 106 Y N -1.255 118.822 120.300 -0.371 0.000 2.457 106 Y HA 0.316 4.866 4.550 0.001 0.000 0.263 106 Y C 1.100 176.872 175.900 -0.212 0.000 1.164 106 Y CA -1.697 56.245 58.100 -0.262 0.000 1.274 106 Y CB -0.201 38.240 38.460 -0.033 0.000 1.097 106 Y HN 0.164 nan 8.280 nan 0.000 0.523 107 F N -0.899 119.071 119.950 0.033 0.000 2.945 107 F HA -0.326 4.202 4.527 0.001 0.000 0.334 107 F C 1.726 177.437 175.800 -0.149 0.000 0.683 107 F CA 1.103 59.052 58.000 -0.085 0.000 1.044 107 F CB -1.774 37.156 39.000 -0.117 0.000 1.478 107 F HN 0.158 nan 8.300 nan 0.000 0.324 108 G N 0.172 108.983 108.800 0.018 0.000 2.141 108 G HA2 -0.298 3.662 3.960 0.001 0.000 0.242 108 G HA3 -0.298 3.662 3.960 0.001 0.000 0.242 108 G C 0.703 175.493 174.900 -0.183 0.000 0.982 108 G CA 0.410 45.467 45.100 -0.072 0.000 0.662 108 G HN 1.047 nan 8.290 nan 0.000 0.527 109 I N -4.059 116.362 120.570 -0.249 0.000 4.187 109 I HA 0.531 4.701 4.170 0.001 0.000 0.326 109 I C 0.730 176.574 176.117 -0.455 0.000 1.302 109 I CA -0.509 60.495 61.300 -0.493 0.000 1.196 109 I CB 0.420 37.838 38.000 -0.970 0.000 1.095 109 I HN 0.042 nan 8.210 nan 0.000 0.411 110 Y N 3.582 123.646 120.300 -0.394 0.000 2.328 110 Y HA 0.482 5.032 4.550 0.001 0.000 0.337 110 Y C -0.457 175.185 175.900 -0.430 0.000 1.008 110 Y CA -1.419 56.459 58.100 -0.371 0.000 1.129 110 Y CB 0.710 39.031 38.460 -0.233 0.000 1.185 110 Y HN 0.040 nan 8.280 nan 0.000 0.476 111 N N 8.704 126.799 118.700 -1.009 0.000 2.706 111 N HA 0.276 5.016 4.740 0.001 0.000 0.240 111 N C -2.348 172.589 175.510 -0.955 0.000 1.039 111 N CA -2.144 50.440 53.050 -0.777 0.000 0.888 111 N CB 1.657 39.859 38.487 -0.475 0.000 1.128 111 N HN 0.402 nan 8.380 nan 0.000 0.512 112 P HA -0.185 nan 4.420 nan 0.000 0.217 112 P C 1.775 178.844 177.300 -0.384 0.000 1.151 112 P CA 1.495 64.190 63.100 -0.675 0.000 0.849 112 P CB 0.308 31.758 31.700 -0.418 0.000 0.787 113 L N -0.878 120.161 121.223 -0.307 0.000 1.961 113 L HA -0.010 4.331 4.340 0.001 0.000 0.209 113 L C 1.667 178.435 176.870 -0.170 0.000 1.075 113 L CA 2.532 57.258 54.840 -0.189 0.000 0.749 113 L CB -2.002 39.970 42.059 -0.144 0.000 0.890 113 L HN 0.242 nan 8.230 nan 0.000 0.433 114 S N -0.456 115.141 115.700 -0.172 0.000 2.217 114 S HA 0.578 5.048 4.470 0.001 0.000 0.168 114 S C -2.785 171.728 174.600 -0.146 0.000 1.526 114 S CA -1.415 56.718 58.200 -0.111 0.000 1.150 114 S CB -0.081 63.093 63.200 -0.042 0.000 1.158 114 S HN 0.446 nan 8.310 nan 0.000 0.473 115 P HA 0.185 nan 4.420 nan 0.000 0.266 115 P C -0.812 176.434 177.300 -0.090 0.000 1.195 115 P CA 0.041 62.959 63.100 -0.304 0.000 0.768 115 P CB -0.023 31.543 31.700 -0.224 0.000 0.838 116 Y N 1.827 122.157 120.300 0.050 0.000 2.499 116 Y HA 0.727 5.277 4.550 0.001 0.000 0.347 116 Y C -2.679 173.327 175.900 0.176 0.000 0.987 116 Y CA -3.830 54.325 58.100 0.092 0.000 1.044 116 Y CB -0.098 38.413 38.460 0.085 0.000 1.245 116 Y HN 0.239 nan 8.280 nan 0.000 0.461 117 P HA 0.322 nan 4.420 nan 0.000 0.272 117 P C -1.095 176.438 177.300 0.389 0.000 1.230 117 P CA 0.253 63.468 63.100 0.190 0.000 0.788 117 P CB 0.921 32.693 31.700 0.119 0.000 0.949 118 F N -1.608 118.460 119.950 0.197 0.000 2.746 118 F HA 0.519 5.046 4.527 0.001 0.000 0.311 118 F C -2.230 173.660 175.800 0.149 0.000 1.135 118 F CA -1.312 56.817 58.000 0.215 0.000 0.954 118 F CB 0.391 39.579 39.000 0.314 0.000 1.276 118 F HN 0.063 nan 8.300 nan 0.000 0.440 119 V N 2.273 122.433 119.914 0.409 0.000 2.540 119 V HA 0.966 5.086 4.120 0.001 0.000 0.302 119 V C -0.311 176.040 176.094 0.428 0.000 1.035 119 V CA -0.123 62.357 62.300 0.300 0.000 0.873 119 V CB 1.124 33.058 31.823 0.185 0.000 0.992 119 V HN 1.363 nan 8.190 nan 0.000 0.428 120 A N 4.043 127.116 122.820 0.422 0.000 2.572 120 A HA 0.892 5.212 4.320 0.001 0.000 0.295 120 A C -1.477 176.272 177.584 0.274 0.000 1.072 120 A CA -0.563 51.682 52.037 0.347 0.000 0.691 120 A CB 2.182 21.357 19.000 0.291 0.000 1.291 120 A HN 0.602 nan 8.150 nan 0.000 0.404 121 V N 2.338 122.422 119.914 0.283 0.000 2.357 121 V HA 0.447 4.567 4.120 0.001 0.000 0.284 121 V C -0.084 175.996 176.094 -0.023 0.000 1.018 121 V CA -0.312 62.083 62.300 0.158 0.000 0.841 121 V CB 1.202 33.200 31.823 0.291 0.000 0.991 121 V HN 1.010 nan 8.190 nan 0.000 0.437 122 E N 4.182 124.244 120.200 -0.231 0.000 2.212 122 E HA 0.661 5.011 4.350 0.001 0.000 0.270 122 E C -1.617 174.617 176.600 -0.610 0.000 0.956 122 E CA -0.755 55.417 56.400 -0.379 0.000 0.825 122 E CB 1.935 31.412 29.700 -0.371 0.000 1.167 122 E HN 0.405 nan 8.360 nan 0.000 0.400 123 F N 1.446 121.354 119.950 -0.069 0.000 2.451 123 F HA 0.229 4.756 4.527 0.001 0.000 0.367 123 F C -0.259 175.581 175.800 0.066 0.000 1.100 123 F CA -0.907 57.159 58.000 0.109 0.000 1.171 123 F CB 1.199 40.207 39.000 0.014 0.000 1.405 123 F HN 0.425 nan 8.300 nan 0.000 0.482 124 D N 1.438 121.882 120.400 0.073 0.000 2.277 124 D HA 0.161 4.801 4.640 0.001 0.000 0.249 124 D C 1.013 177.271 176.300 -0.070 0.000 1.134 124 D CA 0.260 54.266 54.000 0.011 0.000 0.863 124 D CB 1.598 42.242 40.800 -0.259 0.000 1.143 124 D HN 0.584 nan 8.370 nan 0.000 0.458 125 T N 0.573 115.191 114.554 0.106 0.000 2.985 125 T HA 0.166 4.516 4.350 0.001 0.000 0.254 125 T C 0.397 175.156 174.700 0.098 0.000 1.021 125 T CA -0.389 61.756 62.100 0.075 0.000 0.957 125 T CB 0.064 69.035 68.868 0.173 0.000 1.047 125 T HN 0.215 nan 8.240 nan 0.000 0.511 126 F N 2.392 122.312 119.950 -0.051 0.000 2.482 126 F HA 0.626 5.153 4.527 0.001 0.000 0.331 126 F C -0.046 175.670 175.800 -0.140 0.000 1.115 126 F CA -1.886 56.044 58.000 -0.116 0.000 0.955 126 F CB 1.738 40.636 39.000 -0.171 0.000 1.136 126 F HN -0.135 nan 8.300 nan 0.000 0.452 127 R N 5.130 125.031 120.500 -0.999 0.000 2.248 127 R HA 0.272 4.612 4.340 0.001 0.000 0.337 127 R C -0.719 175.017 176.300 -0.940 0.000 1.106 127 R CA -0.220 55.441 56.100 -0.733 0.000 0.959 127 R CB -0.307 29.707 30.300 -0.476 0.000 1.075 127 R HN 0.756 nan 8.270 nan 0.000 0.480 128 N N 0.251 118.494 118.700 -0.761 0.000 2.364 128 N HA 0.026 4.766 4.740 0.001 0.000 0.264 128 N C 1.259 176.282 175.510 -0.812 0.000 1.263 128 N CA 0.142 52.641 53.050 -0.918 0.000 0.959 128 N CB 0.739 38.190 38.487 -1.726 0.000 1.204 128 N HN 0.535 nan 8.380 nan 0.000 0.550 129 T N -2.728 111.398 114.554 -0.713 0.000 2.803 129 T HA -0.169 4.181 4.350 0.001 0.000 0.269 129 T C 1.291 175.875 174.700 -0.193 0.000 1.052 129 T CA 1.322 63.227 62.100 -0.326 0.000 1.136 129 T CB -0.501 68.294 68.868 -0.123 0.000 0.864 129 T HN 0.781 nan 8.240 nan 0.000 0.467 130 W N 1.431 122.712 121.300 -0.031 0.000 3.256 130 W HA 0.516 5.177 4.660 0.001 0.000 0.269 130 W C -0.681 175.825 176.519 -0.022 0.000 1.310 130 W CA -1.297 56.034 57.345 -0.023 0.000 1.673 130 W CB -0.272 29.178 29.460 -0.017 0.000 1.115 130 W HN -0.066 nan 8.180 nan 0.000 0.686 131 D N 2.236 122.536 120.400 -0.167 0.000 2.217 131 D HA 0.310 4.950 4.640 0.001 0.000 0.248 131 D C -1.950 174.309 176.300 -0.068 0.000 1.008 131 D CA -1.519 52.459 54.000 -0.038 0.000 0.914 131 D CB 1.888 42.671 40.800 -0.028 0.000 1.182 131 D HN -0.138 nan 8.370 nan 0.000 0.451 132 P HA 0.164 nan 4.420 nan 0.000 0.310 132 P C -0.458 176.829 177.300 -0.021 0.000 1.309 132 P CA -0.605 62.437 63.100 -0.098 0.000 0.769 132 P CB 0.993 32.591 31.700 -0.171 0.000 1.327 133 Q N -0.252 119.546 119.800 -0.005 0.000 2.369 133 Q HA 0.139 4.479 4.340 0.001 0.000 0.295 133 Q C -0.292 175.791 176.000 0.139 0.000 1.075 133 Q CA 0.192 56.009 55.803 0.024 0.000 0.941 133 Q CB -0.129 28.611 28.738 0.003 0.000 1.260 133 Q HN 0.287 nan 8.270 nan 0.000 0.417 134 I N 0.553 121.142 120.570 0.032 0.000 2.797 134 I HA 0.643 4.813 4.170 0.001 0.000 0.307 134 I C -2.533 173.489 176.117 -0.158 0.000 1.033 134 I CA -2.853 58.418 61.300 -0.050 0.000 1.071 134 I CB 0.934 38.855 38.000 -0.131 0.000 1.255 134 I HN 0.468 nan 8.210 nan 0.000 0.445 135 P HA 0.372 nan 4.420 nan 0.000 0.274 135 P C -1.309 175.710 177.300 -0.468 0.000 1.246 135 P CA -0.010 62.766 63.100 -0.540 0.000 0.795 135 P CB 0.383 31.489 31.700 -0.989 0.000 1.006 136 H N -1.273 117.711 119.070 -0.143 0.000 3.064 136 H HA 0.475 5.031 4.556 0.001 0.000 0.352 136 H C -1.264 174.274 175.328 0.350 0.000 1.260 136 H CA -0.903 55.226 56.048 0.136 0.000 1.160 136 H CB 0.491 30.297 29.762 0.073 0.000 1.879 136 H HN 0.152 nan 8.280 nan 0.000 0.544 137 I N 1.427 122.293 120.570 0.493 0.000 2.440 137 I HA 0.510 4.680 4.170 0.001 0.000 0.294 137 I C 0.629 176.845 176.117 0.164 0.000 0.995 137 I CA -0.261 61.114 61.300 0.125 0.000 1.306 137 I CB 1.709 39.717 38.000 0.014 0.000 1.407 137 I HN 0.760 nan 8.210 nan 0.000 0.501 138 G N 5.917 114.745 108.800 0.046 0.000 2.667 138 G HA2 0.699 4.660 3.960 0.001 0.000 0.298 138 G HA3 0.699 4.660 3.960 0.001 0.000 0.298 138 G C -1.179 173.755 174.900 0.057 0.000 1.377 138 G CA -0.523 44.644 45.100 0.111 0.000 0.964 138 G HN 0.449 nan 8.290 nan 0.000 0.493 139 I N 1.814 122.435 120.570 0.086 0.000 2.330 139 I HA 0.271 4.442 4.170 0.001 0.000 0.289 139 I C -1.014 175.172 176.117 0.115 0.000 1.001 139 I CA -0.731 60.632 61.300 0.105 0.000 1.193 139 I CB 1.769 39.832 38.000 0.105 0.000 1.345 139 I HN 0.242 nan 8.210 nan 0.000 0.461 140 D N 6.539 127.032 120.400 0.156 0.000 2.278 140 D HA 0.440 5.080 4.640 0.001 0.000 0.245 140 D C -0.621 175.744 176.300 0.108 0.000 1.052 140 D CA -0.218 53.883 54.000 0.168 0.000 0.834 140 D CB 2.792 43.785 40.800 0.321 0.000 1.194 140 D HN 0.031 nan 8.370 nan 0.000 0.481 141 V N 3.496 123.380 119.914 -0.050 0.000 2.380 141 V HA 0.212 4.332 4.120 0.001 0.000 0.286 141 V C 0.275 176.124 176.094 -0.408 0.000 1.015 141 V CA -0.870 61.322 62.300 -0.180 0.000 0.834 141 V CB 1.050 32.823 31.823 -0.084 0.000 1.009 141 V HN 0.533 nan 8.190 nan 0.000 0.428 142 N N 1.727 119.893 118.700 -0.891 0.000 2.765 142 N HA -0.190 4.550 4.740 0.001 0.000 0.248 142 N C 0.138 175.232 175.510 -0.694 0.000 1.063 142 N CA 1.762 54.241 53.050 -0.952 0.000 0.862 142 N CB -0.665 37.587 38.487 -0.393 0.000 1.145 142 N HN 0.985 nan 8.380 nan 0.000 0.581 143 S N -2.090 113.285 115.700 -0.542 0.000 2.567 143 S HA 0.470 4.940 4.470 0.001 0.000 0.270 143 S C 0.346 174.924 174.600 -0.035 0.000 1.152 143 S CA -0.341 57.693 58.200 -0.277 0.000 0.835 143 S CB 1.386 64.402 63.200 -0.306 0.000 1.115 143 S HN -0.167 nan 8.310 nan 0.000 0.459 144 V N 2.472 122.285 119.914 -0.168 0.000 3.461 144 V HA 0.269 4.389 4.120 0.001 0.000 0.267 144 V C 0.532 176.548 176.094 -0.129 0.000 1.186 144 V CA 0.671 62.946 62.300 -0.041 0.000 1.154 144 V CB -0.589 31.142 31.823 -0.154 0.000 0.802 144 V HN 0.679 nan 8.190 nan 0.000 0.474 145 I N 1.339 121.760 120.570 -0.247 0.000 2.260 145 I HA 0.122 4.292 4.170 0.001 0.000 0.297 145 I C 0.641 176.757 176.117 -0.002 0.000 1.143 145 I CA 0.064 61.296 61.300 -0.113 0.000 1.271 145 I CB 0.252 38.164 38.000 -0.147 0.000 1.461 145 I HN 0.135 nan 8.210 nan 0.000 0.530 146 S N 3.296 119.045 115.700 0.082 0.000 2.558 146 S HA -0.057 4.413 4.470 0.001 0.000 0.287 146 S C 1.618 176.242 174.600 0.039 0.000 1.321 146 S CA 0.097 58.343 58.200 0.077 0.000 1.048 146 S CB 0.839 64.100 63.200 0.103 0.000 0.844 146 S HN 0.798 nan 8.310 nan 0.000 0.512 147 T N -0.360 114.216 114.554 0.037 0.000 2.937 147 T HA 0.146 4.497 4.350 0.001 0.000 0.260 147 T C 0.411 175.129 174.700 0.030 0.000 1.051 147 T CA 0.602 62.718 62.100 0.026 0.000 1.141 147 T CB -0.021 68.864 68.868 0.028 0.000 0.879 147 T HN 0.353 nan 8.240 nan 0.000 0.459 148 K N 0.082 120.507 120.400 0.042 0.000 2.426 148 K HA 0.729 5.049 4.320 0.001 0.000 0.251 148 K C -1.291 175.333 176.600 0.041 0.000 0.941 148 K CA -0.423 55.889 56.287 0.041 0.000 0.808 148 K CB 2.614 35.147 32.500 0.055 0.000 1.265 148 K HN 0.072 nan 8.250 nan 0.000 0.432 149 T N 0.812 115.382 114.554 0.027 0.000 2.916 149 T HA 0.658 5.008 4.350 0.001 0.000 0.305 149 T C -1.923 172.812 174.700 0.058 0.000 1.119 149 T CA -0.593 61.514 62.100 0.013 0.000 1.008 149 T CB 1.510 70.305 68.868 -0.122 0.000 1.129 149 T HN 0.272 nan 8.240 nan 0.000 0.480 150 V N 5.378 125.366 119.914 0.124 0.000 2.817 150 V HA 0.686 4.806 4.120 0.001 0.000 0.303 150 V C -2.650 173.591 176.094 0.246 0.000 1.151 150 V CA -2.178 60.225 62.300 0.172 0.000 0.929 150 V CB 2.713 34.655 31.823 0.199 0.000 1.030 150 V HN 0.696 nan 8.190 nan 0.000 0.427 151 P HA 0.455 nan 4.420 nan 0.000 0.277 151 P C -1.395 175.999 177.300 0.157 0.000 1.240 151 P CA -0.062 63.138 63.100 0.165 0.000 0.798 151 P CB 1.131 32.894 31.700 0.106 0.000 0.979 152 F N -1.953 117.918 119.950 -0.132 0.000 2.654 152 F HA 0.572 5.099 4.527 0.001 0.000 0.308 152 F C -1.232 174.448 175.800 -0.201 0.000 1.108 152 F CA -0.922 56.742 58.000 -0.559 0.000 0.957 152 F CB 0.853 39.241 39.000 -1.020 0.000 1.309 152 F HN 0.030 nan 8.300 nan 0.000 0.446 153 T N 4.242 118.826 114.554 0.050 0.000 2.744 153 T HA 0.463 4.814 4.350 0.001 0.000 0.291 153 T C -0.563 174.148 174.700 0.017 0.000 0.957 153 T CA -0.332 61.773 62.100 0.008 0.000 1.002 153 T CB 0.966 69.890 68.868 0.092 0.000 0.919 153 T HN 0.733 nan 8.240 nan 0.000 0.468 154 L N 3.399 124.572 121.223 -0.083 0.000 2.426 154 L HA 0.336 4.676 4.340 0.001 0.000 0.271 154 L C 0.180 176.823 176.870 -0.377 0.000 1.169 154 L CA -0.128 54.651 54.840 -0.102 0.000 0.836 154 L CB 0.611 42.728 42.059 0.097 0.000 1.112 154 L HN 0.487 nan 8.230 nan 0.000 0.465 155 D N 3.554 123.529 120.400 -0.708 0.000 2.479 155 D HA 0.071 4.712 4.640 0.001 0.000 0.218 155 D C -0.266 175.958 176.300 -0.127 0.000 1.131 155 D CA -0.245 53.507 54.000 -0.414 0.000 0.916 155 D CB -0.185 40.350 40.800 -0.443 0.000 1.022 155 D HN 0.446 nan 8.370 nan 0.000 0.515 156 N N 2.747 121.402 118.700 -0.075 0.000 2.332 156 N HA 0.025 4.765 4.740 0.001 0.000 0.274 156 N C 1.396 176.902 175.510 -0.007 0.000 1.351 156 N CA 1.575 54.612 53.050 -0.021 0.000 0.875 156 N CB 0.293 38.761 38.487 -0.031 0.000 1.140 156 N HN 0.732 nan 8.380 nan 0.000 0.489 157 G N 1.778 110.591 108.800 0.021 0.000 2.245 157 G HA2 -0.239 3.722 3.960 0.001 0.000 0.264 157 G HA3 -0.239 3.722 3.960 0.001 0.000 0.264 157 G C 0.619 175.541 174.900 0.037 0.000 0.985 157 G CA 0.514 45.627 45.100 0.020 0.000 0.625 157 G HN 0.894 nan 8.290 nan 0.000 0.536 158 G N -0.648 108.178 108.800 0.043 0.000 2.621 158 G HA2 0.555 4.515 3.960 0.001 0.000 0.271 158 G HA3 0.555 4.515 3.960 0.001 0.000 0.271 158 G C 0.140 175.089 174.900 0.082 0.000 1.236 158 G CA -0.450 44.685 45.100 0.058 0.000 0.958 158 G HN 0.620 nan 8.290 nan 0.000 0.512 159 I N 0.528 121.135 120.570 0.062 0.000 2.385 159 I HA 0.490 4.660 4.170 0.001 0.000 0.294 159 I C 0.478 176.538 176.117 -0.094 0.000 0.988 159 I CA -0.510 60.776 61.300 -0.023 0.000 1.265 159 I CB 1.784 39.767 38.000 -0.030 0.000 1.388 159 I HN 0.489 nan 8.210 nan 0.000 0.480 160 A N 5.958 128.513 122.820 -0.442 0.000 2.343 160 A HA 0.643 4.963 4.320 0.001 0.000 0.316 160 A C -0.927 176.187 177.584 -0.783 0.000 1.104 160 A CA -0.759 50.760 52.037 -0.863 0.000 0.768 160 A CB 0.837 18.841 19.000 -1.659 0.000 1.213 160 A HN 0.676 nan 8.150 nan 0.000 0.456 161 N N 0.896 119.226 118.700 -0.617 0.000 2.400 161 N HA 0.557 5.297 4.740 0.001 0.000 0.288 161 N C -1.071 174.135 175.510 -0.507 0.000 1.024 161 N CA -0.209 52.572 53.050 -0.448 0.000 0.894 161 N CB 1.924 40.247 38.487 -0.273 0.000 1.173 161 N HN 0.316 nan 8.380 nan 0.000 0.487 162 V N 1.809 121.383 119.914 -0.566 0.000 2.604 162 V HA 0.515 4.636 4.120 0.001 0.000 0.305 162 V C -0.289 175.547 176.094 -0.431 0.000 1.043 162 V CA -0.776 61.175 62.300 -0.581 0.000 0.888 162 V CB 2.274 33.484 31.823 -1.021 0.000 0.995 162 V HN 0.294 nan 8.190 nan 0.000 0.429 163 V N 5.855 125.623 119.914 -0.244 0.000 2.483 163 V HA 0.556 4.676 4.120 0.001 0.000 0.297 163 V C -0.525 175.499 176.094 -0.117 0.000 1.027 163 V CA -0.337 61.868 62.300 -0.157 0.000 0.855 163 V CB 1.805 33.553 31.823 -0.125 0.000 0.995 163 V HN 0.692 nan 8.190 nan 0.000 0.424 164 I N 4.557 125.077 120.570 -0.084 0.000 2.436 164 I HA 0.563 4.733 4.170 0.001 0.000 0.289 164 I C -0.354 175.675 176.117 -0.147 0.000 1.010 164 I CA -0.557 60.708 61.300 -0.058 0.000 1.098 164 I CB 1.992 40.026 38.000 0.056 0.000 1.266 164 I HN 0.513 nan 8.210 nan 0.000 0.434 165 K N 5.364 125.550 120.400 -0.357 0.000 2.378 165 K HA 0.466 4.787 4.320 0.001 0.000 0.252 165 K C -1.918 174.406 176.600 -0.460 0.000 0.931 165 K CA -0.692 55.300 56.287 -0.491 0.000 0.794 165 K CB 2.212 34.301 32.500 -0.684 0.000 1.181 165 K HN 0.456 nan 8.250 nan 0.000 0.425 166 Y N 2.752 122.620 120.300 -0.720 0.000 2.338 166 Y HA 0.297 4.848 4.550 0.001 0.000 0.333 166 Y C -1.329 174.388 175.900 -0.304 0.000 0.968 166 Y CA -1.046 56.712 58.100 -0.570 0.000 1.123 166 Y CB 1.448 39.289 38.460 -1.030 0.000 1.165 166 Y HN 0.558 nan 8.280 nan 0.000 0.452 167 D N 4.828 124.816 120.400 -0.686 0.000 2.427 167 D HA 0.354 4.995 4.640 0.001 0.000 0.226 167 D C 0.608 176.491 176.300 -0.695 0.000 1.076 167 D CA 0.258 53.972 54.000 -0.476 0.000 0.849 167 D CB 1.823 42.480 40.800 -0.238 0.000 1.052 167 D HN 0.816 nan 8.370 nan 0.000 0.515 168 A N 3.051 125.602 122.820 -0.448 0.000 1.933 168 A HA -0.183 4.137 4.320 0.001 0.000 0.218 168 A C 2.117 179.607 177.584 -0.157 0.000 1.175 168 A CA 2.012 53.905 52.037 -0.241 0.000 0.628 168 A CB -0.449 18.571 19.000 0.033 0.000 0.814 168 A HN 0.622 nan 8.150 nan 0.000 0.444 169 S N -0.359 115.260 115.700 -0.134 0.000 2.399 169 S HA -0.154 4.317 4.470 0.001 0.000 0.231 169 S C 1.749 176.290 174.600 -0.099 0.000 1.022 169 S CA 1.965 60.113 58.200 -0.087 0.000 0.983 169 S CB -1.038 62.120 63.200 -0.069 0.000 0.803 169 S HN 0.803 nan 8.310 nan 0.000 0.480 170 T N -2.022 112.444 114.554 -0.147 0.000 3.022 170 T HA 0.366 4.716 4.350 0.001 0.000 0.250 170 T C 0.515 175.136 174.700 -0.131 0.000 1.060 170 T CA 0.042 62.067 62.100 -0.124 0.000 1.013 170 T CB -0.455 68.336 68.868 -0.129 0.000 0.982 170 T HN 0.440 nan 8.240 nan 0.000 0.508 171 K N 0.614 120.880 120.400 -0.223 0.000 3.230 171 K HA -0.117 4.203 4.320 0.001 0.000 0.285 171 K C -0.571 175.973 176.600 -0.093 0.000 1.196 171 K CA 0.395 56.584 56.287 -0.163 0.000 0.838 171 K CB -2.087 30.425 32.500 0.020 0.000 1.262 171 K HN 0.550 nan 8.250 nan 0.000 0.492 172 I N 1.560 122.010 120.570 -0.200 0.000 2.342 172 I HA 0.173 4.344 4.170 0.001 0.000 0.291 172 I C 0.023 176.190 176.117 0.083 0.000 1.010 172 I CA -0.934 60.342 61.300 -0.040 0.000 1.308 172 I CB 0.874 38.821 38.000 -0.088 0.000 1.400 172 I HN -0.003 nan 8.210 nan 0.000 0.488 173 L N 8.544 129.915 121.223 0.246 0.000 2.294 173 L HA 0.420 4.761 4.340 0.001 0.000 0.283 173 L C -0.684 176.348 176.870 0.270 0.000 1.015 173 L CA 0.006 55.035 54.840 0.315 0.000 0.831 173 L CB 0.385 42.642 42.059 0.330 0.000 1.217 173 L HN 0.605 nan 8.230 nan 0.000 0.420 174 H N 3.181 122.276 119.070 0.042 0.000 2.529 174 H HA 0.746 5.303 4.556 0.001 0.000 0.348 174 H C -0.855 174.499 175.328 0.043 0.000 1.079 174 H CA -1.259 54.809 56.048 0.034 0.000 1.198 174 H CB 1.704 31.467 29.762 0.002 0.000 1.521 174 H HN 0.454 nan 8.280 nan 0.000 0.514 175 V N 2.663 122.649 119.914 0.120 0.000 2.628 175 V HA 0.713 4.834 4.120 0.001 0.000 0.306 175 V C -1.178 174.963 176.094 0.079 0.000 1.045 175 V CA -0.684 61.658 62.300 0.071 0.000 0.905 175 V CB 1.668 33.562 31.823 0.118 0.000 0.997 175 V HN 0.695 nan 8.190 nan 0.000 0.436 176 V N 6.389 126.321 119.914 0.031 0.000 2.540 176 V HA 0.588 4.708 4.120 0.001 0.000 0.302 176 V C -0.591 175.487 176.094 -0.026 0.000 1.035 176 V CA -0.529 61.782 62.300 0.020 0.000 0.873 176 V CB 1.442 33.257 31.823 -0.014 0.000 0.992 176 V HN 0.966 nan 8.190 nan 0.000 0.428 177 L N 6.307 127.528 121.223 -0.004 0.000 2.333 177 L HA 0.849 5.189 4.340 0.001 0.000 0.280 177 L C -0.857 175.908 176.870 -0.175 0.000 1.004 177 L CA -0.044 54.712 54.840 -0.139 0.000 0.820 177 L CB 1.789 43.788 42.059 -0.100 0.000 1.247 177 L HN 0.453 nan 8.230 nan 0.000 0.416 178 V N 5.507 125.202 119.914 -0.365 0.000 2.638 178 V HA 0.461 4.582 4.120 0.001 0.000 0.306 178 V C -0.952 174.886 176.094 -0.427 0.000 1.052 178 V CA -0.313 61.825 62.300 -0.269 0.000 0.885 178 V CB 1.778 33.504 31.823 -0.163 0.000 0.999 178 V HN 0.531 nan 8.190 nan 0.000 0.424 179 F N 6.473 126.414 119.950 -0.016 0.000 2.310 179 F HA 0.405 4.933 4.527 0.000 0.000 0.365 179 F C -1.087 174.698 175.800 -0.024 0.000 1.080 179 F CA -2.308 55.675 58.000 -0.028 0.000 1.187 179 F CB 1.393 40.428 39.000 0.058 0.000 1.465 179 F HN 0.371 nan 8.300 nan 0.000 0.496 180 P HA -0.218 nan 4.420 nan 0.000 0.216 180 P C 1.479 178.816 177.300 0.061 0.000 1.154 180 P CA 1.486 64.611 63.100 0.042 0.000 0.865 180 P CB 0.329 32.029 31.700 0.000 0.000 0.789 181 S N -0.406 115.342 115.700 0.080 0.000 2.419 181 S HA -0.031 4.439 4.470 0.001 0.000 0.233 181 S C 1.921 176.556 174.600 0.058 0.000 1.016 181 S CA 0.966 59.201 58.200 0.058 0.000 0.974 181 S CB -0.630 62.600 63.200 0.050 0.000 0.786 181 S HN 0.190 nan 8.310 nan 0.000 0.492 182 L N -0.366 120.913 121.223 0.092 0.000 2.556 182 L HA 0.290 4.631 4.340 0.001 0.000 0.226 182 L C 1.751 178.665 176.870 0.073 0.000 1.089 182 L CA 0.444 55.330 54.840 0.078 0.000 0.864 182 L CB -0.428 41.686 42.059 0.092 0.000 1.067 182 L HN 0.446 nan 8.230 nan 0.000 0.477 183 G N 1.297 110.145 108.800 0.079 0.000 2.148 183 G HA2 -0.287 3.674 3.960 0.001 0.000 0.254 183 G HA3 -0.287 3.674 3.960 0.001 0.000 0.254 183 G C 0.411 175.328 174.900 0.029 0.000 0.981 183 G CA 0.493 45.618 45.100 0.041 0.000 0.670 183 G HN 0.408 nan 8.290 nan 0.000 0.528 184 T N -0.839 113.764 114.554 0.082 0.000 2.889 184 T HA 0.708 5.059 4.350 0.001 0.000 0.291 184 T C 0.177 174.829 174.700 -0.080 0.000 0.995 184 T CA -0.539 61.562 62.100 0.001 0.000 1.092 184 T CB 2.221 71.170 68.868 0.136 0.000 0.954 184 T HN 0.535 nan 8.240 nan 0.000 0.506 185 I N 2.459 122.844 120.570 -0.309 0.000 2.498 185 I HA 0.433 4.603 4.170 0.001 0.000 0.290 185 I C -1.232 174.617 176.117 -0.447 0.000 1.032 185 I CA -1.169 59.983 61.300 -0.247 0.000 1.073 185 I CB 1.690 39.610 38.000 -0.132 0.000 1.251 185 I HN 0.647 nan 8.210 nan 0.000 0.426 186 Y N 3.027 123.360 120.300 0.054 0.000 2.425 186 Y HA 0.611 5.162 4.550 0.001 0.000 0.344 186 Y C 0.224 176.159 175.900 0.058 0.000 0.969 186 Y CA -0.762 57.392 58.100 0.089 0.000 1.052 186 Y CB 2.415 40.959 38.460 0.139 0.000 1.215 186 Y HN 0.409 nan 8.280 nan 0.000 0.451 187 T N 4.445 119.127 114.554 0.213 0.000 2.909 187 T HA 0.790 5.140 4.350 0.001 0.000 0.299 187 T C -1.665 173.124 174.700 0.148 0.000 1.073 187 T CA -0.536 61.652 62.100 0.147 0.000 0.999 187 T CB 0.978 69.903 68.868 0.095 0.000 1.098 187 T HN 0.682 nan 8.240 nan 0.000 0.477 188 I N 2.459 123.108 120.570 0.133 0.000 2.842 188 I HA 0.750 4.921 4.170 0.001 0.000 0.297 188 I C -1.736 174.455 176.117 0.123 0.000 1.380 188 I CA -0.602 60.770 61.300 0.119 0.000 1.018 188 I CB 1.817 39.889 38.000 0.119 0.000 1.311 188 I HN 0.927 nan 8.210 nan 0.000 0.439 189 A N 4.397 127.279 122.820 0.104 0.000 2.606 189 A HA 0.841 5.162 4.320 0.001 0.000 0.293 189 A C -1.933 175.704 177.584 0.087 0.000 1.082 189 A CA -0.368 51.737 52.037 0.113 0.000 0.685 189 A CB 2.037 21.087 19.000 0.083 0.000 1.284 189 A HN 0.681 nan 8.150 nan 0.000 0.408 190 D N -0.503 119.957 120.400 0.099 0.000 2.671 190 D HA 0.459 5.099 4.640 0.001 0.000 0.273 190 D C -1.441 174.915 176.300 0.094 0.000 1.264 190 D CA -0.290 53.758 54.000 0.082 0.000 0.788 190 D CB 1.337 42.187 40.800 0.084 0.000 1.324 190 D HN 0.460 nan 8.370 nan 0.000 0.424 191 I N 1.306 121.921 120.570 0.074 0.000 2.331 191 I HA 0.429 4.600 4.170 0.001 0.000 0.292 191 I C -0.413 175.768 176.117 0.106 0.000 0.998 191 I CA -0.662 60.687 61.300 0.081 0.000 1.267 191 I CB 1.425 39.450 38.000 0.042 0.000 1.386 191 I HN 0.028 nan 8.210 nan 0.000 0.476 192 V N 4.991 125.011 119.914 0.176 0.000 2.623 192 V HA 0.241 4.361 4.120 0.001 0.000 0.304 192 V C -0.700 175.509 176.094 0.191 0.000 1.054 192 V CA -0.661 61.732 62.300 0.155 0.000 0.882 192 V CB 2.174 34.087 31.823 0.150 0.000 1.002 192 V HN 0.601 nan 8.190 nan 0.000 0.424 193 D N 3.957 124.411 120.400 0.090 0.000 2.456 193 D HA 0.357 4.997 4.640 0.001 0.000 0.219 193 D C 1.056 177.349 176.300 -0.011 0.000 1.126 193 D CA -0.161 53.876 54.000 0.063 0.000 0.890 193 D CB 1.319 42.117 40.800 -0.002 0.000 1.025 193 D HN 0.460 nan 8.370 nan 0.000 0.511 194 L N 3.041 124.256 121.223 -0.014 0.000 2.127 194 L HA -0.140 4.200 4.340 0.001 0.000 0.211 194 L C 2.411 179.170 176.870 -0.185 0.000 1.089 194 L CA 0.876 55.670 54.840 -0.076 0.000 0.757 194 L CB -0.219 41.794 42.059 -0.077 0.000 0.899 194 L HN 0.363 nan 8.230 nan 0.000 0.434 195 K N -0.183 119.990 120.400 -0.379 0.000 2.209 195 K HA -0.176 4.144 4.320 0.001 0.000 0.204 195 K C 1.958 178.206 176.600 -0.586 0.000 1.048 195 K CA 1.021 56.752 56.287 -0.926 0.000 0.940 195 K CB 0.204 32.168 32.500 -0.893 0.000 0.729 195 K HN 0.327 nan 8.250 nan 0.000 0.451 196 Q N -0.311 119.321 119.800 -0.279 0.000 2.398 196 Q HA 0.002 4.343 4.340 0.001 0.000 0.204 196 Q C 1.803 177.760 176.000 -0.072 0.000 0.932 196 Q CA 0.581 56.292 55.803 -0.154 0.000 0.916 196 Q CB 0.766 29.445 28.738 -0.100 0.000 1.024 196 Q HN 0.173 nan 8.270 nan 0.000 0.504 197 V N -0.445 119.437 119.914 -0.053 0.000 3.048 197 V HA 0.153 4.273 4.120 0.001 0.000 0.241 197 V C 0.957 177.092 176.094 0.068 0.000 1.129 197 V CA 0.565 62.864 62.300 -0.001 0.000 1.128 197 V CB 0.463 32.277 31.823 -0.015 0.000 0.849 197 V HN 0.066 nan 8.190 nan 0.000 0.475 198 L N 1.496 122.791 121.223 0.119 0.000 2.319 198 L HA 0.532 4.872 4.340 0.001 0.000 0.267 198 L C -2.469 174.659 176.870 0.429 0.000 1.011 198 L CA -1.926 53.048 54.840 0.223 0.000 0.818 198 L CB 1.950 44.132 42.059 0.206 0.000 1.316 198 L HN 0.004 nan 8.230 nan 0.000 0.432 199 P HA 0.138 nan 4.420 nan 0.000 0.276 199 P C -0.200 177.173 177.300 0.122 0.000 1.261 199 P CA -0.379 62.879 63.100 0.263 0.000 0.800 199 P CB 0.880 32.638 31.700 0.097 0.000 1.066 200 E N -0.404 119.546 120.200 -0.417 0.000 2.130 200 E HA -0.080 4.271 4.350 0.001 0.000 0.196 200 E C 0.268 176.703 176.600 -0.275 0.000 0.998 200 E CA 1.224 57.139 56.400 -0.808 0.000 0.806 200 E CB -0.101 29.081 29.700 -0.863 0.000 0.738 200 E HN 0.349 nan 8.360 nan 0.000 0.459 201 S N 0.037 115.649 115.700 -0.147 0.000 2.472 201 S HA 0.459 4.929 4.470 0.001 0.000 0.303 201 S C -0.339 174.243 174.600 -0.030 0.000 1.099 201 S CA -0.830 57.330 58.200 -0.068 0.000 1.077 201 S CB 1.983 65.140 63.200 -0.072 0.000 1.031 201 S HN 0.164 nan 8.310 nan 0.000 0.487 202 V N 1.062 120.961 119.914 -0.024 0.000 3.165 202 V HA 0.680 4.801 4.120 0.001 0.000 0.309 202 V C -1.098 174.941 176.094 -0.091 0.000 1.267 202 V CA -1.191 61.081 62.300 -0.047 0.000 1.067 202 V CB 1.745 33.550 31.823 -0.030 0.000 1.082 202 V HN 0.799 nan 8.190 nan 0.000 0.451 203 N N -0.410 118.197 118.700 -0.156 0.000 2.370 203 N HA 0.782 5.522 4.740 0.001 0.000 0.303 203 N C -1.044 174.232 175.510 -0.389 0.000 1.103 203 N CA -0.702 52.222 53.050 -0.210 0.000 0.848 203 N CB 2.380 40.740 38.487 -0.212 0.000 1.235 203 N HN 0.914 nan 8.380 nan 0.000 0.496 204 V N -1.204 118.481 119.914 -0.383 0.000 2.769 204 V HA 1.048 5.169 4.120 0.001 0.000 0.312 204 V C 0.339 176.090 176.094 -0.571 0.000 1.061 204 V CA -0.391 61.548 62.300 -0.602 0.000 0.931 204 V CB 1.037 32.573 31.823 -0.479 0.000 1.010 204 V HN 0.835 nan 8.190 nan 0.000 0.433 205 G N 2.007 110.125 108.800 -1.138 0.000 2.348 205 G HA2 0.598 4.558 3.960 0.001 0.000 0.296 205 G HA3 0.598 4.558 3.960 0.001 0.000 0.296 205 G C -1.958 172.203 174.900 -1.232 0.000 1.258 205 G CA -0.688 43.803 45.100 -1.013 0.000 0.868 205 G HN 0.731 nan 8.290 nan 0.000 0.488 206 F N -0.164 119.590 119.950 -0.327 0.000 2.598 206 F HA 0.878 5.406 4.527 0.001 0.000 0.327 206 F C 0.525 176.346 175.800 0.035 0.000 1.057 206 F CA -0.817 57.085 58.000 -0.163 0.000 0.957 206 F CB 2.610 41.386 39.000 -0.374 0.000 1.278 206 F HN 0.564 nan 8.300 nan 0.000 0.484 207 S N 0.482 116.262 115.700 0.134 0.000 2.537 207 S HA 0.900 5.370 4.470 0.001 0.000 0.270 207 S C -1.524 173.022 174.600 -0.090 0.000 1.142 207 S CA -0.245 57.931 58.200 -0.040 0.000 0.870 207 S CB 1.421 64.454 63.200 -0.278 0.000 1.112 207 S HN 1.143 nan 8.310 nan 0.000 0.466 208 A N 1.759 124.511 122.820 -0.114 0.000 2.602 208 A HA 1.033 5.354 4.320 0.001 0.000 0.290 208 A C -1.058 176.426 177.584 -0.166 0.000 1.114 208 A CA -0.207 51.691 52.037 -0.231 0.000 0.683 208 A CB 1.184 19.903 19.000 -0.469 0.000 1.281 208 A HN 1.884 nan 8.150 nan 0.000 0.416 209 A N -0.173 122.520 122.820 -0.212 0.000 2.589 209 A HA 0.864 5.184 4.320 0.001 0.000 0.296 209 A C -0.226 177.362 177.584 0.008 0.000 1.062 209 A CA 0.204 52.198 52.037 -0.072 0.000 0.686 209 A CB 0.895 19.868 19.000 -0.046 0.000 1.282 209 A HN 2.087 nan 8.150 nan 0.000 0.404 210 T N -0.767 113.825 114.554 0.063 0.000 2.937 210 T HA 0.721 5.071 4.350 0.001 0.000 0.283 210 T C 0.843 175.545 174.700 0.004 0.000 1.012 210 T CA -0.091 62.084 62.100 0.126 0.000 0.997 210 T CB 0.980 69.961 68.868 0.188 0.000 1.136 210 T HN 1.941 nan 8.240 nan 0.000 0.551 211 G N 0.270 109.080 108.800 0.015 0.000 2.257 211 G HA2 0.202 4.162 3.960 0.001 0.000 0.235 211 G HA3 0.202 4.162 3.960 0.001 0.000 0.235 211 G C -0.341 174.476 174.900 -0.137 0.000 1.225 211 G CA -0.105 44.946 45.100 -0.082 0.000 0.878 211 G HN 0.927 nan 8.290 nan 0.000 0.505 212 D N 2.120 122.382 120.400 -0.231 0.000 2.304 212 D HA 0.327 4.968 4.640 0.001 0.000 0.250 212 D C -1.038 175.055 176.300 -0.344 0.000 1.107 212 D CA -1.623 52.209 54.000 -0.280 0.000 0.885 212 D CB 1.499 42.171 40.800 -0.212 0.000 1.192 212 D HN 0.055 nan 8.370 nan 0.000 0.436 213 P HA -0.200 nan 4.420 nan 0.000 0.216 213 P C 1.201 178.384 177.300 -0.194 0.000 1.150 213 P CA 1.269 63.935 63.100 -0.722 0.000 0.843 213 P CB 0.002 31.286 31.700 -0.693 0.000 0.787 214 S N -1.101 114.512 115.700 -0.144 0.000 2.440 214 S HA -0.143 4.328 4.470 0.001 0.000 0.240 214 S C 2.132 176.736 174.600 0.007 0.000 1.014 214 S CA 1.497 59.669 58.200 -0.048 0.000 0.980 214 S CB -1.841 61.331 63.200 -0.046 0.000 0.775 214 S HN 0.257 nan 8.310 nan 0.000 0.499 215 G N 0.423 109.230 108.800 0.013 0.000 2.813 215 G HA2 0.311 4.271 3.960 0.001 0.000 0.209 215 G HA3 0.311 4.271 3.960 0.001 0.000 0.209 215 G C 0.858 175.852 174.900 0.157 0.000 1.150 215 G CA 0.333 45.476 45.100 0.072 0.000 0.785 215 G HN 1.282 nan 8.290 nan 0.000 0.535 216 K N -0.286 120.251 120.400 0.228 0.000 3.156 216 K HA -0.191 4.129 4.320 0.001 0.000 0.266 216 K C 0.259 176.983 176.600 0.206 0.000 0.966 216 K CA 1.563 58.011 56.287 0.269 0.000 0.719 216 K CB -2.337 30.244 32.500 0.134 0.000 1.333 216 K HN 0.493 nan 8.250 nan 0.000 0.468 217 Q N -0.476 119.511 119.800 0.312 0.000 2.786 217 Q HA 0.314 4.654 4.340 0.001 0.000 0.240 217 Q C 0.630 176.623 176.000 -0.011 0.000 0.928 217 Q CA -0.492 55.371 55.803 0.100 0.000 0.721 217 Q CB 1.148 30.004 28.738 0.198 0.000 1.318 217 Q HN 0.578 nan 8.270 nan 0.000 0.474 218 R N 0.421 120.595 120.500 -0.543 0.000 2.241 218 R HA -0.071 4.270 4.340 0.001 0.000 0.224 218 R C 0.870 176.948 176.300 -0.371 0.000 1.101 218 R CA 0.896 56.463 56.100 -0.888 0.000 0.995 218 R CB 0.313 29.952 30.300 -1.103 0.000 0.870 218 R HN 0.302 nan 8.270 nan 0.000 0.463 219 N N 0.582 119.132 118.700 -0.250 0.000 2.463 219 N HA 0.002 4.742 4.740 0.001 0.000 0.181 219 N C -0.035 175.582 175.510 0.179 0.000 1.078 219 N CA 0.460 53.421 53.050 -0.148 0.000 0.902 219 N CB 0.318 38.700 38.487 -0.176 0.000 0.970 219 N HN 0.114 nan 8.380 nan 0.000 0.451 220 A N 0.452 123.389 122.820 0.195 0.000 3.026 220 A HA 0.354 4.674 4.320 0.001 0.000 0.272 220 A C 0.476 178.179 177.584 0.198 0.000 1.782 220 A CA 0.159 52.323 52.037 0.211 0.000 1.451 220 A CB -0.541 18.522 19.000 0.105 0.000 1.081 220 A HN 0.086 nan 8.150 nan 0.000 0.611 221 T N 0.223 114.921 114.554 0.241 0.000 2.739 221 T HA 0.635 4.986 4.350 0.001 0.000 0.303 221 T C -1.445 173.341 174.700 0.144 0.000 1.389 221 T CA 0.038 62.271 62.100 0.221 0.000 1.001 221 T CB 1.310 70.343 68.868 0.275 0.000 1.436 221 T HN 0.895 nan 8.240 nan 0.000 0.500 222 E N -0.473 119.751 120.200 0.040 0.000 2.427 222 E HA 0.472 4.822 4.350 0.001 0.000 0.279 222 E C -1.261 175.182 176.600 -0.261 0.000 1.120 222 E CA -1.106 55.222 56.400 -0.121 0.000 0.869 222 E CB 0.501 30.114 29.700 -0.145 0.000 1.393 222 E HN 0.737 nan 8.360 nan 0.000 0.443 223 T N -1.694 112.681 114.554 -0.299 0.000 2.902 223 T HA 0.552 4.902 4.350 0.001 0.000 0.280 223 T C -0.484 173.902 174.700 -0.523 0.000 0.992 223 T CA -0.508 61.434 62.100 -0.264 0.000 1.015 223 T CB 0.725 69.530 68.868 -0.105 0.000 1.044 223 T HN 0.587 nan 8.240 nan 0.000 0.520 224 H N 0.023 119.101 119.070 0.013 0.000 2.538 224 H HA 0.340 4.897 4.556 0.001 0.000 0.239 224 H C -1.180 174.118 175.328 -0.050 0.000 1.401 224 H CA -0.818 55.217 56.048 -0.021 0.000 1.499 224 H CB 0.294 30.034 29.762 -0.038 0.000 1.624 224 H HN 0.566 nan 8.280 nan 0.000 0.524 225 D N 2.300 122.735 120.400 0.058 0.000 2.177 225 D HA 0.231 4.871 4.640 0.001 0.000 0.247 225 D C 0.215 176.524 176.300 0.014 0.000 1.063 225 D CA -0.420 53.589 54.000 0.015 0.000 0.867 225 D CB 2.193 43.016 40.800 0.039 0.000 1.168 225 D HN 0.301 nan 8.370 nan 0.000 0.445 226 I N 2.970 123.472 120.570 -0.114 0.000 2.330 226 I HA 0.053 4.224 4.170 0.001 0.000 0.289 226 I C 1.095 177.281 176.117 0.115 0.000 1.001 226 I CA -0.503 60.715 61.300 -0.137 0.000 1.193 226 I CB 1.666 39.295 38.000 -0.617 0.000 1.345 226 I HN 0.200 nan 8.210 nan 0.000 0.461 227 L N 4.041 125.397 121.223 0.222 0.000 2.162 227 L HA 0.099 4.439 4.340 0.001 0.000 0.205 227 L C 1.023 178.112 176.870 0.364 0.000 1.086 227 L CA 1.005 56.009 54.840 0.274 0.000 0.778 227 L CB -0.967 41.184 42.059 0.153 0.000 0.928 227 L HN 0.742 nan 8.230 nan 0.000 0.446 228 S N -3.082 112.849 115.700 0.384 0.000 2.596 228 S HA 0.562 5.032 4.470 0.001 0.000 0.270 228 S C -1.998 172.971 174.600 0.616 0.000 1.155 228 S CA -0.731 57.659 58.200 0.317 0.000 0.827 228 S CB 2.561 65.866 63.200 0.175 0.000 1.130 228 S HN 0.139 nan 8.310 nan 0.000 0.467 229 W N 1.913 123.445 121.300 0.387 0.000 3.775 229 W HA 0.615 5.275 4.660 0.000 0.000 0.315 229 W C -1.449 175.375 176.519 0.508 0.000 1.169 229 W CA -0.285 57.406 57.345 0.576 0.000 1.266 229 W CB 1.230 31.178 29.460 0.814 0.000 1.269 229 W HN 1.220 nan 8.180 nan 0.000 0.471 230 S N 4.647 120.550 115.700 0.339 0.000 2.566 230 S HA 0.899 5.369 4.470 0.001 0.000 0.298 230 S C -1.548 172.892 174.600 -0.268 0.000 1.083 230 S CA -0.592 57.549 58.200 -0.099 0.000 0.978 230 S CB 2.680 65.858 63.200 -0.037 0.000 1.073 230 S HN 0.625 nan 8.310 nan 0.000 0.491 231 F N 0.915 120.304 119.950 -0.936 0.000 2.608 231 F HA 0.720 5.247 4.527 0.000 0.000 0.309 231 F C -0.724 174.655 175.800 -0.701 0.000 1.103 231 F CA -0.087 57.380 58.000 -0.888 0.000 0.954 231 F CB 2.157 40.227 39.000 -1.550 0.000 1.267 231 F HN 0.832 nan 8.300 nan 0.000 0.444 232 S N 3.805 118.865 115.700 -1.068 0.000 2.548 232 S HA 0.938 5.408 4.470 0.001 0.000 0.276 232 S C -1.601 172.616 174.600 -0.639 0.000 1.129 232 S CA -0.042 57.782 58.200 -0.627 0.000 0.931 232 S CB 1.393 64.382 63.200 -0.351 0.000 1.068 232 S HN 1.285 nan 8.310 nan 0.000 0.480 233 A N 2.539 125.198 122.820 -0.268 0.000 2.515 233 A HA 0.873 5.194 4.320 0.001 0.000 0.298 233 A C -1.038 176.566 177.584 0.032 0.000 1.059 233 A CA -0.654 51.357 52.037 -0.044 0.000 0.698 233 A CB 1.931 21.007 19.000 0.127 0.000 1.289 233 A HN 0.775 nan 8.150 nan 0.000 0.404 234 S N 0.835 116.583 115.700 0.079 0.000 2.619 234 S HA 0.566 5.037 4.470 0.001 0.000 0.280 234 S C -1.218 173.445 174.600 0.105 0.000 1.150 234 S CA -0.326 57.915 58.200 0.069 0.000 0.978 234 S CB 1.258 64.478 63.200 0.035 0.000 1.041 234 S HN 0.684 nan 8.310 nan 0.000 0.485 235 L N 5.601 126.884 121.223 0.100 0.000 2.324 235 L HA 0.412 4.753 4.340 0.001 0.000 0.274 235 L C -1.611 175.309 176.870 0.083 0.000 1.012 235 L CA -2.424 52.485 54.840 0.114 0.000 0.859 235 L CB 1.893 44.025 42.059 0.121 0.000 1.224 235 L HN 0.450 nan 8.230 nan 0.000 0.429 236 P HA -0.092 nan 4.420 nan 0.000 0.231 236 P C 0.685 178.018 177.300 0.055 0.000 1.154 236 P CA 0.431 63.565 63.100 0.056 0.000 0.762 236 P CB 0.133 31.864 31.700 0.051 0.000 0.790 237 G N 0.000 108.840 108.800 0.067 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 237 G CA 0.000 45.135 45.100 0.059 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925