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 2zml_1_D 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 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.309 56.287 0.036 0.000 0.838 1 K CB 0.000 32.525 32.500 0.042 0.000 1.064 2 T N 2.655 117.230 114.554 0.035 0.000 3.135 2 T HA 0.358 4.708 4.350 0.000 0.000 0.357 2 T C -0.366 174.351 174.700 0.029 0.000 1.112 2 T CA -0.414 61.701 62.100 0.025 0.000 1.290 2 T CB -0.074 68.795 68.868 0.003 0.000 1.018 2 T HN 0.793 nan 8.240 nan 0.000 0.527 3 I N 2.722 123.329 120.570 0.060 0.000 2.634 3 I HA 0.608 4.778 4.170 0.000 0.000 0.284 3 I C 0.060 176.194 176.117 0.028 0.000 1.124 3 I CA 0.806 62.162 61.300 0.092 0.000 1.417 3 I CB 0.849 38.955 38.000 0.177 0.000 1.396 3 I HN 0.489 nan 8.210 nan 0.000 0.571 4 S N 6.931 122.643 115.700 0.019 0.000 2.563 4 S HA 0.722 5.192 4.470 0.000 0.000 0.279 4 S C -1.120 173.442 174.600 -0.063 0.000 1.155 4 S CA -0.633 57.497 58.200 -0.116 0.000 0.928 4 S CB 0.322 63.450 63.200 -0.120 0.000 1.107 4 S HN 0.663 nan 8.310 nan 0.000 0.462 5 F N 2.120 121.932 119.950 -0.231 0.000 2.685 5 F HA 0.898 5.426 4.527 0.000 0.000 0.315 5 F C -0.825 174.726 175.800 -0.415 0.000 1.126 5 F CA -0.959 56.820 58.000 -0.369 0.000 0.950 5 F CB 1.080 39.748 39.000 -0.554 0.000 1.360 5 F HN 0.642 nan 8.300 nan 0.000 0.469 6 N N -0.478 118.098 118.700 -0.207 0.000 2.484 6 N HA 0.655 5.395 4.740 0.000 0.000 0.269 6 N C -2.429 172.797 175.510 -0.473 0.000 1.237 6 N CA -0.559 52.352 53.050 -0.232 0.000 0.838 6 N CB 1.799 40.203 38.487 -0.139 0.000 1.593 6 N HN 0.620 nan 8.380 nan 0.000 0.485 7 F N 1.702 121.663 119.950 0.018 0.000 2.949 7 F HA 0.393 4.920 4.527 0.000 0.000 0.376 7 F C 0.861 176.549 175.800 -0.186 0.000 1.205 7 F CA -0.711 57.209 58.000 -0.135 0.000 1.155 7 F CB 1.019 39.846 39.000 -0.288 0.000 1.495 7 F HN 0.563 nan 8.300 nan 0.000 0.551 8 N N 1.197 119.909 118.700 0.020 0.000 2.289 8 N HA -0.135 4.605 4.740 0.000 0.000 0.184 8 N C 0.503 175.986 175.510 -0.045 0.000 1.016 8 N CA 0.815 53.867 53.050 0.003 0.000 0.872 8 N CB 0.161 38.652 38.487 0.005 0.000 0.973 8 N HN 0.579 nan 8.380 nan 0.000 0.433 9 Q N -0.512 119.208 119.800 -0.135 0.000 2.804 9 Q HA 0.179 4.520 4.340 0.000 0.000 0.302 9 Q C -1.833 173.950 176.000 -0.362 0.000 0.885 9 Q CA -0.659 55.020 55.803 -0.207 0.000 0.759 9 Q CB 0.475 29.205 28.738 -0.013 0.000 1.465 9 Q HN -0.045 nan 8.270 nan 0.000 0.432 10 F N -0.305 119.703 119.950 0.097 0.000 2.483 10 F HA 0.740 5.267 4.527 0.000 0.000 0.329 10 F C 0.824 176.653 175.800 0.048 0.000 1.064 10 F CA 0.380 58.401 58.000 0.035 0.000 0.986 10 F CB 1.306 40.271 39.000 -0.058 0.000 1.218 10 F HN 0.844 nan 8.300 nan 0.000 0.484 11 H N -0.588 118.618 119.070 0.228 0.000 2.589 11 H HA 0.588 5.144 4.556 0.000 0.000 0.351 11 H C 0.628 176.023 175.328 0.111 0.000 1.074 11 H CA -0.342 55.793 56.048 0.144 0.000 1.203 11 H CB 1.013 30.849 29.762 0.122 0.000 1.558 11 H HN 0.806 nan 8.280 nan 0.000 0.522 12 Q N 1.002 120.851 119.800 0.081 0.000 2.290 12 Q HA -0.196 4.144 4.340 0.000 0.000 0.211 12 Q C 1.480 177.507 176.000 0.044 0.000 0.991 12 Q CA 2.639 58.473 55.803 0.053 0.000 0.893 12 Q CB -1.405 nan 28.738 nan 0.000 0.913 12 Q HN 1.626 nan 8.270 nan 0.000 0.428 13 N N 0.797 119.529 118.700 0.053 0.000 2.635 13 N HA 0.431 5.171 4.740 0.000 0.000 0.307 13 N C -0.291 175.254 175.510 0.058 0.000 1.433 13 N CA 0.205 53.281 53.050 0.044 0.000 0.973 13 N CB 0.544 nan 38.487 nan 0.000 1.304 13 N HN 0.537 nan 8.380 nan 0.000 0.507 14 E N 0.270 120.512 120.200 0.070 0.000 2.257 14 E HA 0.401 4.751 4.350 0.000 0.000 0.278 14 E C 1.244 177.882 176.600 0.064 0.000 1.049 14 E CA 0.535 56.993 56.400 0.098 0.000 0.876 14 E CB 0.841 30.611 29.700 0.118 0.000 1.035 14 E HN 0.563 nan 8.360 nan 0.000 0.419 15 E N 4.002 124.241 120.200 0.065 0.000 2.299 15 E HA -0.109 4.241 4.350 0.000 0.000 0.193 15 E C 0.941 177.534 176.600 -0.011 0.000 0.998 15 E CA 1.147 57.560 56.400 0.022 0.000 0.851 15 E CB -0.471 nan 29.700 nan 0.000 0.795 15 E HN 0.737 nan 8.360 nan 0.000 0.492 16 Q N -0.365 119.448 119.800 0.021 0.000 2.201 16 Q HA 0.457 4.797 4.340 0.000 0.000 0.217 16 Q C 0.021 175.959 176.000 -0.103 0.000 0.860 16 Q CA -0.175 55.568 55.803 -0.099 0.000 0.984 16 Q CB 0.105 28.779 28.738 -0.107 0.000 1.095 16 Q HN 0.333 nan 8.270 nan 0.000 0.477 17 L N 1.060 122.274 121.223 -0.016 0.000 2.365 17 L HA 0.655 4.995 4.340 0.000 0.000 0.273 17 L C -0.432 176.420 176.870 -0.031 0.000 1.000 17 L CA -0.709 54.132 54.840 0.002 0.000 0.819 17 L CB 1.968 44.033 42.059 0.010 0.000 1.284 17 L HN 0.047 nan 8.230 nan 0.000 0.418 18 K N 3.807 124.190 120.400 -0.029 0.000 2.389 18 K HA 0.609 4.929 4.320 0.000 0.000 0.261 18 K C -1.088 175.502 176.600 -0.017 0.000 1.014 18 K CA -0.555 55.712 56.287 -0.034 0.000 0.920 18 K CB 1.020 33.491 32.500 -0.048 0.000 1.149 18 K HN 0.328 nan 8.250 nan 0.000 0.444 19 L N 2.162 123.371 121.223 -0.024 0.000 2.326 19 L HA 0.433 4.773 4.340 0.000 0.000 0.278 19 L C 0.539 177.399 176.870 -0.018 0.000 1.092 19 L CA -0.135 54.690 54.840 -0.026 0.000 0.810 19 L CB 1.524 43.560 42.059 -0.039 0.000 1.153 19 L HN 0.795 nan 8.230 nan 0.000 0.439 20 Q N 3.196 122.989 119.800 -0.012 0.000 2.394 20 Q HA 0.623 4.963 4.340 0.000 0.000 0.273 20 Q C -0.281 175.712 176.000 -0.013 0.000 1.089 20 Q CA -0.980 54.817 55.803 -0.010 0.000 0.812 20 Q CB 2.556 31.294 28.738 0.000 0.000 1.353 20 Q HN 0.416 nan 8.270 nan 0.000 0.438 21 R N 0.624 121.116 120.500 -0.014 0.000 3.835 21 R HA -0.222 4.118 4.340 0.000 0.000 0.455 21 R C 0.309 176.601 176.300 -0.012 0.000 0.241 21 R CA 1.696 57.787 56.100 -0.014 0.000 1.439 21 R CB -1.516 28.773 30.300 -0.017 0.000 0.987 21 R HN 0.849 nan 8.270 nan 0.000 0.570 22 D N 1.652 122.046 120.400 -0.009 0.000 2.378 22 D HA 0.160 4.800 4.640 0.000 0.000 0.227 22 D C 0.379 176.674 176.300 -0.009 0.000 1.012 22 D CA 1.012 55.010 54.000 -0.003 0.000 0.905 22 D CB -0.250 40.555 40.800 0.009 0.000 0.895 22 D HN 0.541 nan 8.370 nan 0.000 0.532 23 A N 0.610 123.418 122.820 -0.021 0.000 2.524 23 A HA 0.544 4.864 4.320 0.000 0.000 0.250 23 A C 0.764 178.322 177.584 -0.044 0.000 1.078 23 A CA 0.196 52.209 52.037 -0.040 0.000 0.761 23 A CB 0.004 18.973 19.000 -0.051 0.000 1.012 23 A HN 0.260 nan 8.150 nan 0.000 0.500 24 R N 2.066 122.534 120.500 -0.053 0.000 2.707 24 R HA 0.707 5.047 4.340 0.000 0.000 0.272 24 R C -1.073 175.190 176.300 -0.062 0.000 1.011 24 R CA -0.534 55.539 56.100 -0.045 0.000 0.893 24 R CB 0.814 31.102 30.300 -0.020 0.000 1.233 24 R HN 0.807 nan 8.270 nan 0.000 0.464 25 I N 2.592 123.135 120.570 -0.044 0.000 2.331 25 I HA 0.340 4.510 4.170 0.000 0.000 0.292 25 I C 1.101 177.221 176.117 0.005 0.000 0.998 25 I CA -0.660 60.622 61.300 -0.030 0.000 1.267 25 I CB 1.874 39.873 38.000 -0.001 0.000 1.386 25 I HN 0.920 nan 8.210 nan 0.000 0.476 26 S N 3.658 119.367 115.700 0.015 0.000 2.634 26 S HA 0.219 4.689 4.470 0.000 0.000 0.261 26 S C 1.122 175.746 174.600 0.040 0.000 1.271 26 S CA -0.544 57.671 58.200 0.026 0.000 0.985 26 S CB 1.424 64.640 63.200 0.026 0.000 0.968 26 S HN 0.603 nan 8.310 nan 0.000 0.568 27 S N 1.903 117.623 115.700 0.035 0.000 2.356 27 S HA -0.152 4.318 4.470 0.000 0.000 0.223 27 S C 1.395 176.022 174.600 0.045 0.000 1.032 27 S CA 1.658 59.880 58.200 0.037 0.000 1.005 27 S CB -0.971 62.246 63.200 0.029 0.000 0.867 27 S HN 0.949 nan 8.310 nan 0.000 0.449 28 N N 1.301 120.029 118.700 0.047 0.000 2.485 28 N HA 0.301 5.041 4.740 0.000 0.000 0.199 28 N C 0.517 176.072 175.510 0.075 0.000 1.236 28 N CA 0.830 53.912 53.050 0.053 0.000 0.852 28 N CB -0.795 37.719 38.487 0.046 0.000 1.018 28 N HN 0.422 nan 8.380 nan 0.000 0.457 29 S N -1.941 113.813 115.700 0.090 0.000 3.482 29 S HA -0.150 4.320 4.470 0.000 0.000 0.294 29 S C 0.208 174.937 174.600 0.214 0.000 1.244 29 S CA 0.812 59.096 58.200 0.138 0.000 0.911 29 S CB -2.499 60.773 63.200 0.120 0.000 1.070 29 S HN 1.053 nan 8.310 nan 0.000 0.614 30 V N -0.794 119.213 119.914 0.155 0.000 2.617 30 V HA 0.903 5.023 4.120 0.000 0.000 0.298 30 V C 0.295 176.412 176.094 0.039 0.000 1.048 30 V CA -0.974 61.427 62.300 0.170 0.000 0.964 30 V CB 1.725 33.607 31.823 0.098 0.000 1.004 30 V HN 1.217 nan 8.190 nan 0.000 0.466 31 L N 4.646 125.789 121.223 -0.133 0.000 2.295 31 L HA 0.493 4.833 4.340 0.000 0.000 0.288 31 L C 0.225 176.948 176.870 -0.245 0.000 1.079 31 L CA 0.332 54.914 54.840 -0.430 0.000 0.830 31 L CB 0.018 41.408 42.059 -1.114 0.000 1.200 31 L HN 0.846 nan 8.230 nan 0.000 0.438 32 E N 5.859 125.972 120.200 -0.145 0.000 2.046 32 E HA 0.131 4.481 4.350 0.000 0.000 0.279 32 E C 0.746 177.302 176.600 -0.073 0.000 0.989 32 E CA -0.211 56.144 56.400 -0.075 0.000 0.798 32 E CB 1.121 30.802 29.700 -0.031 0.000 1.086 32 E HN 0.729 nan 8.360 nan 0.000 0.399 33 L N 1.810 122.996 121.223 -0.061 0.000 2.027 33 L HA -0.078 4.262 4.340 0.000 0.000 0.206 33 L C 1.432 178.308 176.870 0.010 0.000 1.074 33 L CA 1.110 55.923 54.840 -0.044 0.000 0.745 33 L CB -0.387 41.646 42.059 -0.044 0.000 0.898 33 L HN 0.494 nan 8.230 nan 0.000 0.433 34 T N -2.773 111.827 114.554 0.076 0.000 2.918 34 T HA 0.290 4.640 4.350 0.000 0.000 0.286 34 T C -0.256 174.491 174.700 0.077 0.000 1.026 34 T CA -0.931 61.230 62.100 0.101 0.000 1.031 34 T CB 2.172 71.175 68.868 0.226 0.000 1.046 34 T HN -0.076 nan 8.240 nan 0.000 0.479 35 K N 0.581 121.024 120.400 0.072 0.000 2.524 35 K HA 0.316 4.636 4.320 0.000 0.000 0.279 35 K C -0.909 175.731 176.600 0.068 0.000 0.993 35 K CA -0.193 56.132 56.287 0.063 0.000 1.030 35 K CB 0.187 32.730 32.500 0.072 0.000 0.891 35 K HN 0.525 nan 8.250 nan 0.000 0.488 36 V N 5.886 125.829 119.914 0.049 0.000 2.567 36 V HA 0.380 4.500 4.120 0.000 0.000 0.298 36 V C -1.288 174.830 176.094 0.039 0.000 1.047 36 V CA -0.687 61.639 62.300 0.042 0.000 0.880 36 V CB 1.703 33.539 31.823 0.022 0.000 1.009 36 V HN 0.521 nan 8.190 nan 0.000 0.429 37 V N 3.464 123.405 119.914 0.046 0.000 2.384 37 V HA 0.624 4.744 4.120 0.000 0.000 0.287 37 V C 0.306 176.421 176.094 0.035 0.000 1.020 37 V CA 0.104 62.428 62.300 0.040 0.000 0.850 37 V CB 0.879 32.729 31.823 0.046 0.000 0.987 37 V HN 1.061 nan 8.190 nan 0.000 0.436 38 N N 3.652 122.369 118.700 0.027 0.000 2.740 38 N HA -0.204 4.536 4.740 0.000 0.000 0.248 38 N C 1.068 176.591 175.510 0.022 0.000 1.062 38 N CA 0.562 53.626 53.050 0.023 0.000 0.704 38 N CB -1.159 37.342 38.487 0.024 0.000 0.968 38 N HN 1.913 nan 8.380 nan 0.000 0.547 39 G N -1.962 106.848 108.800 0.018 0.000 2.159 39 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 39 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 39 G C -0.036 174.867 174.900 0.004 0.000 0.977 39 G CA 0.352 45.458 45.100 0.009 0.000 0.652 39 G HN 0.416 nan 8.290 nan 0.000 0.531 40 V N 2.451 122.379 119.914 0.024 0.000 2.487 40 V HA 0.574 4.694 4.120 0.000 0.000 0.298 40 V C -1.864 174.263 176.094 0.054 0.000 1.028 40 V CA -1.643 60.681 62.300 0.039 0.000 0.860 40 V CB 2.406 34.290 31.823 0.101 0.000 0.991 40 V HN 0.176 nan 8.190 nan 0.000 0.427 41 P HA 0.265 nan 4.420 nan 0.000 0.275 41 P C -0.333 177.055 177.300 0.147 0.000 1.227 41 P CA 0.089 63.227 63.100 0.064 0.000 0.781 41 P CB 1.224 32.926 31.700 0.003 0.000 0.906 42 T N -0.047 114.606 114.554 0.165 0.000 2.949 42 T HA 0.609 4.960 4.350 0.000 0.000 0.287 42 T C 0.195 175.094 174.700 0.331 0.000 1.034 42 T CA -0.692 61.546 62.100 0.230 0.000 1.018 42 T CB 0.859 69.864 68.868 0.229 0.000 1.135 42 T HN 0.525 nan 8.240 nan 0.000 0.532 43 W N 0.793 122.131 121.300 0.063 0.000 2.169 43 W HA 0.495 5.155 4.660 0.000 0.000 0.447 43 W C 0.409 176.943 176.519 0.026 0.000 1.829 43 W CA -1.378 55.994 57.345 0.045 0.000 2.025 43 W CB -1.530 27.947 29.460 0.028 0.000 1.542 43 W HN 0.858 nan 8.180 nan 0.000 0.727 44 N N -0.243 118.346 118.700 -0.186 0.000 2.708 44 N HA -0.245 4.495 4.740 0.000 0.000 0.249 44 N C -1.101 174.337 175.510 -0.119 0.000 1.097 44 N CA 1.248 54.084 53.050 -0.356 0.000 0.710 44 N CB -1.287 36.775 38.487 -0.708 0.000 1.032 44 N HN 0.671 nan 8.380 nan 0.000 0.551 45 S N -0.828 114.864 115.700 -0.013 0.000 2.503 45 S HA 0.802 5.272 4.470 0.000 0.000 0.301 45 S C -0.703 173.901 174.600 0.005 0.000 1.087 45 S CA 0.022 58.233 58.200 0.017 0.000 1.042 45 S CB 1.381 64.626 63.200 0.076 0.000 1.043 45 S HN 0.240 nan 8.310 nan 0.000 0.489 46 T N 2.667 117.217 114.554 -0.008 0.000 3.032 46 T HA 0.724 5.074 4.350 0.000 0.000 0.312 46 T C -0.378 174.311 174.700 -0.018 0.000 1.078 46 T CA -0.708 61.380 62.100 -0.020 0.000 1.028 46 T CB 1.553 70.401 68.868 -0.034 0.000 1.091 46 T HN 0.886 nan 8.240 nan 0.000 0.457 47 G N 1.899 110.684 108.800 -0.025 0.000 2.718 47 G HA2 0.755 4.715 3.960 0.000 0.000 0.295 47 G HA3 0.755 4.715 3.960 0.000 0.000 0.295 47 G C -1.646 173.239 174.900 -0.025 0.000 1.421 47 G CA -0.933 44.153 45.100 -0.023 0.000 0.902 47 G HN 0.643 nan 8.290 nan 0.000 0.501 48 R N -0.617 119.880 120.500 -0.005 0.000 2.808 48 R HA 0.835 5.175 4.340 0.000 0.000 0.272 48 R C -0.987 175.340 176.300 0.044 0.000 0.995 48 R CA -0.912 55.213 56.100 0.042 0.000 0.917 48 R CB 2.648 32.994 30.300 0.076 0.000 1.217 48 R HN 0.845 nan 8.270 nan 0.000 0.471 49 A N 2.300 125.175 122.820 0.092 0.000 2.414 49 A HA 0.540 4.860 4.320 0.000 0.000 0.286 49 A C -1.433 176.212 177.584 0.102 0.000 1.073 49 A CA -0.648 51.424 52.037 0.059 0.000 0.727 49 A CB 0.980 19.977 19.000 -0.004 0.000 1.215 49 A HN 0.315 nan 8.150 nan 0.000 0.430 50 L N 1.707 122.976 121.223 0.076 0.000 2.334 50 L HA 0.416 4.756 4.340 0.000 0.000 0.273 50 L C -0.270 176.685 176.870 0.142 0.000 1.013 50 L CA -0.639 54.235 54.840 0.058 0.000 0.816 50 L CB 1.207 43.247 42.059 -0.031 0.000 1.278 50 L HN 0.792 nan 8.230 nan 0.000 0.431 51 Y N 1.396 121.734 120.300 0.063 0.000 2.465 51 Y HA 0.234 4.784 4.550 0.000 0.000 0.331 51 Y C 1.282 177.123 175.900 -0.098 0.000 1.102 51 Y CA 0.137 58.195 58.100 -0.070 0.000 1.358 51 Y CB 1.287 39.590 38.460 -0.262 0.000 1.213 51 Y HN 0.786 nan 8.280 nan 0.000 0.525 52 A N 4.965 127.443 122.820 -0.570 0.000 1.927 52 A HA -0.134 4.186 4.320 0.000 0.000 0.220 52 A C 1.479 178.812 177.584 -0.418 0.000 1.185 52 A CA 2.070 53.846 52.037 -0.434 0.000 0.639 52 A CB -1.185 17.584 19.000 -0.385 0.000 0.820 52 A HN 0.787 nan 8.150 nan 0.000 0.451 53 K N 1.359 121.356 120.400 -0.673 0.000 2.174 53 K HA 0.559 4.879 4.320 0.000 0.000 0.275 53 K C -2.610 173.969 176.600 -0.036 0.000 1.015 53 K CA -1.880 54.240 56.287 -0.278 0.000 0.933 53 K CB -0.136 32.255 32.500 -0.183 0.000 1.025 53 K HN 0.436 nan 8.250 nan 0.000 0.463 54 P HA 0.363 nan 4.420 nan 0.000 0.277 54 P C -0.445 176.907 177.300 0.086 0.000 1.240 54 P CA -0.362 62.752 63.100 0.023 0.000 0.798 54 P CB 1.204 32.894 31.700 -0.017 0.000 0.979 55 V N -0.295 119.665 119.914 0.077 0.000 2.715 55 V HA 0.471 4.591 4.120 0.000 0.000 0.310 55 V C -0.322 175.819 176.094 0.078 0.000 1.054 55 V CA -0.972 61.395 62.300 0.113 0.000 0.928 55 V CB 1.636 33.544 31.823 0.142 0.000 1.007 55 V HN 0.527 nan 8.190 nan 0.000 0.437 56 Q N 2.037 121.890 119.800 0.088 0.000 2.360 56 Q HA 0.442 4.782 4.340 0.000 0.000 0.254 56 Q C 0.563 176.640 176.000 0.127 0.000 0.975 56 Q CA -0.309 55.527 55.803 0.056 0.000 0.912 56 Q CB 1.820 30.571 28.738 0.021 0.000 1.212 56 Q HN 1.043 nan 8.270 nan 0.000 0.452 57 V N 2.721 122.738 119.914 0.173 0.000 3.235 57 V HA 0.257 4.377 4.120 0.000 0.000 0.259 57 V C 0.162 176.513 176.094 0.428 0.000 1.133 57 V CA 0.042 62.526 62.300 0.306 0.000 1.128 57 V CB -0.575 31.449 31.823 0.335 0.000 0.757 57 V HN 0.689 nan 8.190 nan 0.000 0.469 58 W N -0.446 120.912 121.300 0.097 0.000 3.275 58 W HA 0.669 5.330 4.660 0.000 0.000 0.306 58 W C -2.457 174.101 176.519 0.066 0.000 1.259 58 W CA -1.331 56.066 57.345 0.088 0.000 1.194 58 W CB 1.274 30.787 29.460 0.089 0.000 1.375 58 W HN 0.076 nan 8.180 nan 0.000 0.564 59 D N 1.002 121.490 120.400 0.147 0.000 2.425 59 D HA 0.337 4.977 4.640 0.000 0.000 0.240 59 D C 1.238 177.562 176.300 0.039 0.000 1.080 59 D CA -0.126 53.847 54.000 -0.044 0.000 0.836 59 D CB 2.151 42.967 40.800 0.026 0.000 1.125 59 D HN 0.368 nan 8.370 nan 0.000 0.525 60 S N 1.680 117.275 115.700 -0.176 0.000 2.419 60 S HA -0.165 4.305 4.470 0.000 0.000 0.233 60 S C 1.619 176.264 174.600 0.074 0.000 1.016 60 S CA 1.109 59.317 58.200 0.013 0.000 0.974 60 S CB -0.304 62.827 63.200 -0.115 0.000 0.786 60 S HN 0.503 nan 8.310 nan 0.000 0.492 61 T N 2.525 117.094 114.554 0.024 0.000 2.701 61 T HA -0.069 4.281 4.350 0.000 0.000 0.263 61 T C 2.239 176.975 174.700 0.060 0.000 1.040 61 T CA 2.068 64.188 62.100 0.034 0.000 1.147 61 T CB -0.821 68.054 68.868 0.012 0.000 0.865 61 T HN 0.859 nan 8.240 nan 0.000 0.426 62 T N -1.681 112.917 114.554 0.073 0.000 3.051 62 T HA 0.393 4.743 4.350 0.000 0.000 0.255 62 T C 1.899 176.667 174.700 0.113 0.000 1.085 62 T CA 0.996 63.144 62.100 0.081 0.000 1.109 62 T CB -0.012 68.899 68.868 0.072 0.000 0.921 62 T HN 0.541 nan 8.240 nan 0.000 0.488 63 G N 1.649 110.553 108.800 0.174 0.000 2.205 63 G HA2 -0.278 3.682 3.960 0.000 0.000 0.261 63 G HA3 -0.278 3.682 3.960 0.000 0.000 0.261 63 G C -0.014 175.017 174.900 0.219 0.000 0.980 63 G CA 0.041 45.275 45.100 0.222 0.000 0.632 63 G HN 0.696 nan 8.290 nan 0.000 0.533 64 N N -0.281 118.532 118.700 0.189 0.000 2.479 64 N HA 0.403 5.143 4.740 0.000 0.000 0.257 64 N C -0.096 175.562 175.510 0.248 0.000 1.232 64 N CA 0.244 53.396 53.050 0.171 0.000 0.920 64 N CB 1.206 39.770 38.487 0.128 0.000 1.105 64 N HN 0.134 nan 8.380 nan 0.000 0.444 65 V N 1.002 121.043 119.914 0.213 0.000 2.715 65 V HA 0.580 4.700 4.120 0.000 0.000 0.310 65 V C 0.146 176.391 176.094 0.252 0.000 1.054 65 V CA -0.909 61.556 62.300 0.274 0.000 0.928 65 V CB 1.600 33.559 31.823 0.227 0.000 1.007 65 V HN 0.772 nan 8.190 nan 0.000 0.437 66 A N 2.790 125.795 122.820 0.308 0.000 2.304 66 A HA 0.726 5.046 4.320 0.000 0.000 0.271 66 A C 0.251 178.038 177.584 0.340 0.000 1.091 66 A CA -0.167 52.041 52.037 0.284 0.000 0.812 66 A CB 0.562 19.741 19.000 0.300 0.000 1.056 66 A HN 0.749 nan 8.150 nan 0.000 0.489 67 S N -0.199 115.640 115.700 0.231 0.000 2.537 67 S HA 0.803 5.273 4.470 0.000 0.000 0.301 67 S C -0.861 173.849 174.600 0.183 0.000 1.092 67 S CA -0.295 57.991 58.200 0.144 0.000 1.048 67 S CB 0.852 64.054 63.200 0.004 0.000 1.053 67 S HN 0.847 nan 8.310 nan 0.000 0.501 68 F N 0.016 120.012 119.950 0.075 0.000 2.662 68 F HA 0.810 5.337 4.527 0.000 0.000 0.312 68 F C -0.909 174.810 175.800 -0.136 0.000 1.113 68 F CA -0.989 56.939 58.000 -0.120 0.000 0.951 68 F CB 1.312 40.217 39.000 -0.159 0.000 1.344 68 F HN 0.518 nan 8.300 nan 0.000 0.462 69 E N 0.786 120.974 120.200 -0.020 0.000 2.308 69 E HA 0.528 4.878 4.350 0.000 0.000 0.275 69 E C -1.909 174.666 176.600 -0.043 0.000 0.890 69 E CA -0.645 55.724 56.400 -0.051 0.000 0.754 69 E CB 2.391 32.018 29.700 -0.121 0.000 1.207 69 E HN 0.924 nan 8.360 nan 0.000 0.426 70 T N 3.204 117.815 114.554 0.095 0.000 2.952 70 T HA 0.589 4.939 4.350 0.000 0.000 0.305 70 T C -1.376 173.434 174.700 0.184 0.000 1.064 70 T CA -0.560 61.664 62.100 0.207 0.000 1.008 70 T CB 0.928 70.052 68.868 0.427 0.000 1.078 70 T HN 0.470 nan 8.240 nan 0.000 0.459 71 R N 2.589 123.261 120.500 0.287 0.000 2.686 71 R HA 0.817 5.157 4.340 0.000 0.000 0.283 71 R C -1.278 175.306 176.300 0.473 0.000 0.978 71 R CA -0.755 55.451 56.100 0.177 0.000 0.897 71 R CB 1.758 32.101 30.300 0.071 0.000 1.192 71 R HN 0.652 nan 8.270 nan 0.000 0.457 72 F N -2.147 117.954 119.950 0.251 0.000 2.741 72 F HA 0.642 5.169 4.527 0.000 0.000 0.311 72 F C -1.270 174.607 175.800 0.128 0.000 1.149 72 F CA -0.979 57.199 58.000 0.296 0.000 0.930 72 F CB 1.685 40.930 39.000 0.408 0.000 1.312 72 F HN 0.226 nan 8.300 nan 0.000 0.450 73 S N 1.438 117.344 115.700 0.343 0.000 2.500 73 S HA 0.830 5.300 4.470 0.000 0.000 0.301 73 S C -1.291 173.446 174.600 0.228 0.000 1.092 73 S CA -0.611 57.649 58.200 0.100 0.000 1.030 73 S CB 1.540 64.759 63.200 0.031 0.000 1.031 73 S HN 0.749 nan 8.310 nan 0.000 0.483 74 F N -0.193 119.787 119.950 0.050 0.000 2.650 74 F HA 0.909 5.436 4.527 0.000 0.000 0.320 74 F C -0.506 175.304 175.800 0.017 0.000 1.091 74 F CA -1.071 56.942 58.000 0.022 0.000 0.962 74 F CB 1.337 40.339 39.000 0.003 0.000 1.363 74 F HN 0.439 nan 8.300 nan 0.000 0.482 75 S N 1.284 117.223 115.700 0.397 0.000 2.575 75 S HA 0.752 5.222 4.470 0.000 0.000 0.278 75 S C -1.553 173.231 174.600 0.307 0.000 1.139 75 S CA -0.549 57.809 58.200 0.263 0.000 0.954 75 S CB 0.863 64.130 63.200 0.111 0.000 1.054 75 S HN 0.672 nan 8.310 nan 0.000 0.483 76 I N 4.324 125.075 120.570 0.302 0.000 2.411 76 I HA 0.474 4.644 4.170 0.000 0.000 0.284 76 I C 0.021 176.178 176.117 0.067 0.000 1.012 76 I CA -0.521 60.871 61.300 0.154 0.000 1.119 76 I CB 1.599 39.745 38.000 0.244 0.000 1.261 76 I HN 0.439 nan 8.210 nan 0.000 0.448 77 R N 5.956 126.440 120.500 -0.026 0.000 2.265 77 R HA 0.384 4.724 4.340 0.000 0.000 0.328 77 R C -0.769 175.465 176.300 -0.110 0.000 0.969 77 R CA -0.500 55.568 56.100 -0.054 0.000 0.832 77 R CB 1.013 31.274 30.300 -0.064 0.000 1.139 77 R HN 0.580 nan 8.270 nan 0.000 0.457 78 Q N 5.428 125.171 119.800 -0.094 0.000 2.569 78 Q HA 0.189 4.530 4.340 0.000 0.000 0.226 78 Q C -1.824 174.057 176.000 -0.199 0.000 1.136 78 Q CA -1.871 53.861 55.803 -0.118 0.000 0.947 78 Q CB 1.706 30.423 28.738 -0.035 0.000 1.218 78 Q HN 0.490 nan 8.270 nan 0.000 0.547 79 P HA -0.134 nan 4.420 nan 0.000 0.217 79 P C -0.475 176.519 177.300 -0.509 0.000 1.150 79 P CA 1.123 63.856 63.100 -0.612 0.000 0.832 79 P CB 0.300 31.327 31.700 -1.121 0.000 0.787 80 F N -1.520 118.425 119.950 -0.007 0.000 2.291 80 F HA 0.364 4.891 4.527 0.000 0.000 0.368 80 F C -1.580 174.217 175.800 -0.005 0.000 1.085 80 F CA -3.004 54.987 58.000 -0.015 0.000 1.165 80 F CB 0.060 39.042 39.000 -0.029 0.000 1.429 80 F HN -0.103 nan 8.300 nan 0.000 0.503 81 P HA -0.161 nan 4.420 nan 0.000 0.216 81 P C 0.741 178.085 177.300 0.073 0.000 1.157 81 P CA 1.965 65.108 63.100 0.072 0.000 0.880 81 P CB 0.228 31.956 31.700 0.047 0.000 0.791 82 R N -0.282 120.255 120.500 0.061 0.000 2.778 82 R HA 0.402 4.742 4.340 0.000 0.000 0.277 82 R C -2.082 174.196 176.300 -0.036 0.000 0.977 82 R CA -1.669 54.434 56.100 0.006 0.000 0.950 82 R CB -1.103 29.190 30.300 -0.012 0.000 1.165 82 R HN 0.072 nan 8.270 nan 0.000 0.474 83 P HA -0.054 nan 4.420 nan 0.000 0.217 83 P C -0.449 176.759 177.300 -0.152 0.000 1.154 83 P CA 1.283 64.230 63.100 -0.255 0.000 0.841 83 P CB 0.147 31.532 31.700 -0.525 0.000 0.788 84 H N -3.234 115.915 119.070 0.131 0.000 3.184 84 H HA 0.407 4.963 4.556 0.000 0.000 0.317 84 H C -3.286 172.171 175.328 0.215 0.000 1.065 84 H CA -2.238 53.919 56.048 0.182 0.000 1.462 84 H CB 0.329 30.255 29.762 0.274 0.000 2.037 84 H HN -0.151 nan 8.280 nan 0.000 0.431 85 P HA 0.397 nan 4.420 nan 0.000 0.272 85 P C -0.699 176.779 177.300 0.297 0.000 1.223 85 P CA 0.075 63.331 63.100 0.259 0.000 0.784 85 P CB 1.008 32.806 31.700 0.164 0.000 0.923 86 A N 1.650 124.608 122.820 0.230 0.000 2.608 86 A HA 0.481 4.801 4.320 0.000 0.000 0.292 86 A C -0.491 177.233 177.584 0.234 0.000 1.066 86 A CA -0.310 51.835 52.037 0.180 0.000 0.676 86 A CB 0.919 19.859 19.000 -0.100 0.000 1.277 86 A HN 0.419 nan 8.150 nan 0.000 0.413 87 D N -0.668 119.876 120.400 0.239 0.000 2.514 87 D HA 0.459 5.099 4.640 0.000 0.000 0.249 87 D C 0.760 177.281 176.300 0.369 0.000 1.036 87 D CA 1.493 55.605 54.000 0.186 0.000 0.911 87 D CB 0.979 41.773 40.800 -0.010 0.000 1.145 87 D HN 1.301 nan 8.370 nan 0.000 0.495 88 G N -0.262 108.743 108.800 0.342 0.000 2.369 88 G HA2 0.371 4.331 3.960 0.000 0.000 0.293 88 G HA3 0.371 4.331 3.960 0.000 0.000 0.293 88 G C -2.134 172.711 174.900 -0.092 0.000 1.301 88 G CA -0.612 44.666 45.100 0.296 0.000 0.913 88 G HN 0.331 nan 8.290 nan 0.000 0.540 89 L N -1.688 119.448 121.223 -0.144 0.000 2.409 89 L HA 0.989 5.330 4.340 0.000 0.000 0.262 89 L C -0.059 176.688 176.870 -0.205 0.000 0.992 89 L CA -1.192 53.511 54.840 -0.228 0.000 0.817 89 L CB 1.881 43.845 42.059 -0.159 0.000 1.350 89 L HN 1.823 nan 8.230 nan 0.000 0.411 90 V N -0.272 119.528 119.914 -0.189 0.000 3.040 90 V HA 0.722 4.842 4.120 0.000 0.000 0.312 90 V C -1.126 175.063 176.094 0.158 0.000 1.115 90 V CA -0.628 61.629 62.300 -0.073 0.000 0.998 90 V CB 1.908 33.544 31.823 -0.312 0.000 1.042 90 V HN 0.965 nan 8.190 nan 0.000 0.433 91 F N 5.639 125.645 119.950 0.092 0.000 2.436 91 F HA 0.902 5.429 4.527 0.000 0.000 0.340 91 F C -0.957 174.912 175.800 0.114 0.000 1.113 91 F CA -1.458 56.487 58.000 -0.092 0.000 1.022 91 F CB 1.473 40.467 39.000 -0.011 0.000 1.128 91 F HN 0.765 nan 8.300 nan 0.000 0.466 92 F N 5.129 124.460 119.950 -1.032 0.000 2.643 92 F HA 0.816 5.343 4.527 0.000 0.000 0.314 92 F C -2.011 173.373 175.800 -0.694 0.000 1.096 92 F CA -2.330 55.273 58.000 -0.662 0.000 0.953 92 F CB 1.061 39.859 39.000 -0.337 0.000 1.345 92 F HN 0.290 nan 8.300 nan 0.000 0.468 93 I N 2.201 122.559 120.570 -0.352 0.000 2.447 93 I HA 0.796 4.966 4.170 0.000 0.000 0.287 93 I C -0.481 175.632 176.117 -0.006 0.000 1.023 93 I CA -0.797 60.310 61.300 -0.321 0.000 1.083 93 I CB 1.455 39.357 38.000 -0.162 0.000 1.245 93 I HN 1.042 nan 8.210 nan 0.000 0.434 94 A N 6.989 129.770 122.820 -0.066 0.000 2.583 94 A HA 0.920 5.240 4.320 0.000 0.000 0.289 94 A C -2.955 174.623 177.584 -0.010 0.000 1.151 94 A CA -1.700 50.406 52.037 0.116 0.000 0.695 94 A CB 1.503 20.676 19.000 0.288 0.000 1.290 94 A HN 0.365 nan 8.150 nan 0.000 0.419 95 P HA 0.287 nan 4.420 nan 0.000 0.270 95 P C -2.516 174.717 177.300 -0.111 0.000 1.227 95 P CA -0.562 62.513 63.100 -0.042 0.000 0.788 95 P CB -0.299 31.386 31.700 -0.026 0.000 0.926 96 P HA 0.044 nan 4.420 nan 0.000 0.272 96 P C -0.419 176.812 177.300 -0.114 0.000 1.223 96 P CA 0.152 63.194 63.100 -0.097 0.000 0.784 96 P CB -0.063 31.595 31.700 -0.070 0.000 0.923 97 N N -0.640 117.993 118.700 -0.111 0.000 2.669 97 N HA -0.172 4.568 4.740 0.000 0.000 0.266 97 N C -0.743 174.684 175.510 -0.137 0.000 1.024 97 N CA 0.769 53.757 53.050 -0.104 0.000 0.766 97 N CB -2.214 36.228 38.487 -0.076 0.000 0.898 97 N HN 0.503 nan 8.380 nan 0.000 0.548 98 T N -2.753 111.676 114.554 -0.209 0.000 2.925 98 T HA 0.463 4.813 4.350 0.000 0.000 0.285 98 T C 0.103 174.705 174.700 -0.163 0.000 1.021 98 T CA -0.912 60.992 62.100 -0.326 0.000 1.042 98 T CB 2.375 70.694 68.868 -0.915 0.000 1.037 98 T HN 0.208 nan 8.240 nan 0.000 0.481 99 Q N 1.314 121.081 119.800 -0.056 0.000 2.221 99 Q HA 0.352 4.692 4.340 0.000 0.000 0.242 99 Q C 0.084 176.134 176.000 0.083 0.000 0.940 99 Q CA -0.555 55.258 55.803 0.016 0.000 0.896 99 Q CB 0.463 29.214 28.738 0.022 0.000 1.226 99 Q HN 0.786 nan 8.270 nan 0.000 0.463 100 T N 1.321 115.897 114.554 0.037 0.000 2.934 100 T HA 0.227 4.577 4.350 0.000 0.000 0.306 100 T C 0.682 175.391 174.700 0.015 0.000 1.042 100 T CA 0.447 62.559 62.100 0.020 0.000 1.145 100 T CB 0.341 69.201 68.868 -0.012 0.000 0.982 100 T HN 0.639 nan 8.240 nan 0.000 0.544 101 G N 1.647 110.435 108.800 -0.019 0.000 2.531 101 G HA2 0.426 4.386 3.960 0.000 0.000 0.253 101 G HA3 0.426 4.386 3.960 0.000 0.000 0.253 101 G C -0.140 174.711 174.900 -0.083 0.000 1.439 101 G CA -0.553 44.492 45.100 -0.091 0.000 1.056 101 G HN 0.663 nan 8.290 nan 0.000 0.555 102 E N -1.124 119.012 120.200 -0.107 0.000 2.404 102 E HA 0.431 4.781 4.350 0.000 0.000 0.261 102 E C 0.980 177.608 176.600 0.046 0.000 1.074 102 E CA 0.748 57.128 56.400 -0.032 0.000 0.917 102 E CB 0.723 30.393 29.700 -0.050 0.000 0.965 102 E HN 0.510 nan 8.360 nan 0.000 0.433 103 G N 1.505 110.322 108.800 0.028 0.000 2.666 103 G HA2 0.477 4.437 3.960 0.000 0.000 0.207 103 G HA3 0.477 4.437 3.960 0.000 0.000 0.207 103 G C 0.574 175.465 174.900 -0.016 0.000 1.481 103 G CA -0.108 44.988 45.100 -0.006 0.000 1.071 103 G HN 0.910 nan 8.290 nan 0.000 0.572 104 G N -0.793 107.949 108.800 -0.097 0.000 2.594 104 G HA2 0.036 3.996 3.960 0.000 0.000 0.297 104 G HA3 0.036 3.996 3.960 0.000 0.000 0.297 104 G C 1.458 176.163 174.900 -0.325 0.000 1.273 104 G CA 0.945 45.932 45.100 -0.188 0.000 0.974 104 G HN 1.784 nan 8.290 nan 0.000 0.552 105 G N -1.421 107.133 108.800 -0.411 0.000 2.653 105 G HA2 0.095 4.055 3.960 0.000 0.000 0.212 105 G HA3 0.095 4.055 3.960 0.000 0.000 0.212 105 G C 1.165 175.539 174.900 -0.878 0.000 1.138 105 G CA 1.695 46.446 45.100 -0.583 0.000 0.782 105 G HN 0.594 nan 8.290 nan 0.000 0.535 106 Y N -1.249 118.826 120.300 -0.375 0.000 2.457 106 Y HA 0.311 4.861 4.550 0.000 0.000 0.263 106 Y C 1.128 176.903 175.900 -0.209 0.000 1.164 106 Y CA -1.586 56.355 58.100 -0.265 0.000 1.274 106 Y CB -0.184 38.251 38.460 -0.041 0.000 1.097 106 Y HN 0.165 nan 8.280 nan 0.000 0.523 107 F N -0.910 119.061 119.950 0.034 0.000 2.993 107 F HA -0.337 4.190 4.527 0.000 0.000 0.323 107 F C 1.739 177.447 175.800 -0.153 0.000 0.708 107 F CA 1.118 59.065 58.000 -0.089 0.000 1.007 107 F CB -1.784 37.139 39.000 -0.128 0.000 1.432 107 F HN 0.156 nan 8.300 nan 0.000 0.336 108 G N 0.185 108.999 108.800 0.023 0.000 2.141 108 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 108 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 108 G C 0.689 175.482 174.900 -0.178 0.000 0.982 108 G CA 0.380 45.440 45.100 -0.068 0.000 0.662 108 G HN 1.051 nan 8.290 nan 0.000 0.527 109 I N -3.934 116.488 120.570 -0.247 0.000 4.181 109 I HA 0.555 4.725 4.170 0.000 0.000 0.331 109 I C 0.622 176.462 176.117 -0.463 0.000 1.312 109 I CA -0.542 60.469 61.300 -0.482 0.000 1.146 109 I CB 0.437 37.878 38.000 -0.932 0.000 1.074 109 I HN 0.051 nan 8.210 nan 0.000 0.402 110 Y N 3.129 123.198 120.300 -0.385 0.000 2.352 110 Y HA 0.571 5.121 4.550 0.000 0.000 0.339 110 Y C -0.790 174.866 175.900 -0.407 0.000 0.992 110 Y CA -1.379 56.516 58.100 -0.342 0.000 1.100 110 Y CB 1.167 39.527 38.460 -0.166 0.000 1.192 110 Y HN 0.119 nan 8.280 nan 0.000 0.458 111 N N 7.752 125.855 118.700 -0.996 0.000 2.623 111 N HA 0.409 5.149 4.740 0.000 0.000 0.256 111 N C -2.593 172.373 175.510 -0.906 0.000 1.045 111 N CA -2.385 50.212 53.050 -0.755 0.000 0.863 111 N CB 1.872 40.095 38.487 -0.440 0.000 1.182 111 N HN 0.265 nan 8.380 nan 0.000 0.523 112 P HA -0.179 nan 4.420 nan 0.000 0.216 112 P C 1.771 178.867 177.300 -0.341 0.000 1.150 112 P CA 1.722 64.462 63.100 -0.600 0.000 0.843 112 P CB 0.188 31.678 31.700 -0.349 0.000 0.787 113 L N -1.286 119.769 121.223 -0.279 0.000 1.948 113 L HA 0.168 4.508 4.340 0.000 0.000 0.212 113 L C 1.940 178.715 176.870 -0.159 0.000 1.074 113 L CA 2.623 57.360 54.840 -0.173 0.000 0.753 113 L CB -2.176 nan 42.059 nan 0.000 0.888 113 L HN 0.199 nan 8.230 nan 0.000 0.432 114 S N 1.114 116.715 115.700 -0.167 0.000 2.252 114 S HA 0.628 5.098 4.470 0.000 0.000 0.180 114 S C -2.365 172.147 174.600 -0.147 0.000 1.534 114 S CA -1.445 56.690 58.200 -0.107 0.000 1.141 114 S CB -0.461 62.715 63.200 -0.039 0.000 1.122 114 S HN 0.453 nan 8.310 nan 0.000 0.475 115 P HA 0.327 nan 4.420 nan 0.000 0.267 115 P C -0.852 176.396 177.300 -0.088 0.000 1.205 115 P CA 0.163 63.075 63.100 -0.314 0.000 0.765 115 P CB 0.099 31.638 31.700 -0.268 0.000 0.828 116 Y N 2.604 122.922 120.300 0.031 0.000 2.485 116 Y HA 0.726 5.276 4.550 0.000 0.000 0.345 116 Y C -2.614 173.389 175.900 0.172 0.000 0.998 116 Y CA -3.872 54.279 58.100 0.084 0.000 1.059 116 Y CB -0.016 38.494 38.460 0.083 0.000 1.234 116 Y HN 0.248 nan 8.280 nan 0.000 0.461 117 P HA 0.275 nan 4.420 nan 0.000 0.272 117 P C -1.080 176.447 177.300 0.378 0.000 1.223 117 P CA 0.298 63.507 63.100 0.182 0.000 0.784 117 P CB 0.862 32.627 31.700 0.109 0.000 0.923 118 F N -1.222 118.841 119.950 0.188 0.000 2.744 118 F HA 0.572 5.099 4.527 0.000 0.000 0.311 118 F C -2.179 173.702 175.800 0.136 0.000 1.144 118 F CA -1.334 56.788 58.000 0.203 0.000 0.938 118 F CB 0.541 39.725 39.000 0.307 0.000 1.292 118 F HN 0.069 nan 8.300 nan 0.000 0.444 119 V N 1.999 122.161 119.914 0.415 0.000 2.540 119 V HA 0.955 5.075 4.120 0.000 0.000 0.302 119 V C -0.439 175.890 176.094 0.392 0.000 1.035 119 V CA -0.165 62.308 62.300 0.289 0.000 0.873 119 V CB 1.138 33.058 31.823 0.161 0.000 0.992 119 V HN 1.356 nan 8.190 nan 0.000 0.428 120 A N 4.064 127.119 122.820 0.391 0.000 2.572 120 A HA 0.896 5.216 4.320 0.000 0.000 0.295 120 A C -1.464 176.263 177.584 0.237 0.000 1.072 120 A CA -0.565 51.653 52.037 0.303 0.000 0.691 120 A CB 2.181 21.332 19.000 0.253 0.000 1.291 120 A HN 0.620 nan 8.150 nan 0.000 0.404 121 V N 2.351 122.407 119.914 0.236 0.000 2.357 121 V HA 0.450 4.570 4.120 0.000 0.000 0.284 121 V C -0.069 175.970 176.094 -0.093 0.000 1.018 121 V CA -0.330 62.038 62.300 0.113 0.000 0.841 121 V CB 1.138 33.108 31.823 0.246 0.000 0.991 121 V HN 1.007 nan 8.190 nan 0.000 0.437 122 E N 4.018 124.057 120.200 -0.268 0.000 2.212 122 E HA 0.656 5.006 4.350 0.000 0.000 0.270 122 E C -1.590 174.635 176.600 -0.626 0.000 0.956 122 E CA -0.753 55.395 56.400 -0.420 0.000 0.825 122 E CB 1.853 31.342 29.700 -0.352 0.000 1.167 122 E HN 0.406 nan 8.360 nan 0.000 0.400 123 F N 1.502 121.400 119.950 -0.086 0.000 2.453 123 F HA 0.218 4.745 4.527 0.000 0.000 0.358 123 F C -0.244 175.595 175.800 0.064 0.000 1.129 123 F CA -0.901 57.155 58.000 0.094 0.000 1.200 123 F CB 1.062 40.049 39.000 -0.023 0.000 1.431 123 F HN 0.440 nan 8.300 nan 0.000 0.503 124 D N 1.413 121.868 120.400 0.091 0.000 2.317 124 D HA 0.121 4.761 4.640 0.000 0.000 0.252 124 D C 1.084 177.342 176.300 -0.070 0.000 1.174 124 D CA 0.319 54.339 54.000 0.034 0.000 0.866 124 D CB 1.489 42.171 40.800 -0.197 0.000 1.127 124 D HN 0.566 nan 8.370 nan 0.000 0.467 125 T N 0.759 115.379 114.554 0.109 0.000 2.985 125 T HA 0.157 4.507 4.350 0.000 0.000 0.254 125 T C 0.452 175.212 174.700 0.100 0.000 1.021 125 T CA -0.388 61.758 62.100 0.078 0.000 0.957 125 T CB 0.057 69.036 68.868 0.186 0.000 1.047 125 T HN 0.223 nan 8.240 nan 0.000 0.511 126 F N 2.257 122.182 119.950 -0.042 0.000 2.495 126 F HA 0.634 5.161 4.527 0.000 0.000 0.327 126 F C -0.047 175.658 175.800 -0.158 0.000 1.103 126 F CA -1.793 56.145 58.000 -0.103 0.000 0.949 126 F CB 1.723 40.645 39.000 -0.130 0.000 1.142 126 F HN -0.149 nan 8.300 nan 0.000 0.457 127 R N 5.052 124.926 120.500 -1.044 0.000 2.248 127 R HA 0.288 4.628 4.340 0.000 0.000 0.337 127 R C -0.800 174.944 176.300 -0.927 0.000 1.106 127 R CA -0.248 55.401 56.100 -0.752 0.000 0.959 127 R CB -0.248 29.743 30.300 -0.516 0.000 1.075 127 R HN 0.771 nan 8.270 nan 0.000 0.480 128 N N 0.225 118.495 118.700 -0.716 0.000 2.379 128 N HA 0.021 4.762 4.740 0.000 0.000 0.260 128 N C 1.225 176.249 175.510 -0.810 0.000 1.254 128 N CA 0.125 52.642 53.050 -0.889 0.000 0.958 128 N CB 0.893 38.332 38.487 -1.748 0.000 1.208 128 N HN 0.546 nan 8.380 nan 0.000 0.532 129 T N -2.639 111.503 114.554 -0.687 0.000 2.803 129 T HA -0.182 4.168 4.350 0.000 0.000 0.269 129 T C 1.268 175.865 174.700 -0.172 0.000 1.052 129 T CA 1.350 63.264 62.100 -0.309 0.000 1.136 129 T CB -0.488 68.317 68.868 -0.105 0.000 0.864 129 T HN 0.792 nan 8.240 nan 0.000 0.467 130 W N 1.213 122.489 121.300 -0.041 0.000 3.290 130 W HA 0.524 5.184 4.660 0.000 0.000 0.287 130 W C -0.631 175.869 176.519 -0.032 0.000 1.288 130 W CA -1.222 56.103 57.345 -0.033 0.000 1.725 130 W CB -0.199 29.242 29.460 -0.032 0.000 1.103 130 W HN -0.080 nan 8.180 nan 0.000 0.670 131 D N 2.334 122.626 120.400 -0.180 0.000 2.277 131 D HA 0.299 4.940 4.640 0.000 0.000 0.250 131 D C -1.888 174.371 176.300 -0.069 0.000 1.032 131 D CA -1.593 52.379 54.000 -0.048 0.000 0.947 131 D CB 1.681 42.461 40.800 -0.033 0.000 1.159 131 D HN -0.139 nan 8.370 nan 0.000 0.460 132 P HA 0.135 nan 4.420 nan 0.000 0.310 132 P C -0.508 176.785 177.300 -0.012 0.000 1.309 132 P CA -0.603 62.437 63.100 -0.099 0.000 0.769 132 P CB 0.818 32.408 31.700 -0.183 0.000 1.327 133 Q N 0.287 120.087 119.800 -0.000 0.000 2.333 133 Q HA 0.121 4.461 4.340 0.000 0.000 0.299 133 Q C -0.497 175.587 176.000 0.140 0.000 1.067 133 Q CA 0.084 55.900 55.803 0.022 0.000 0.943 133 Q CB -0.134 28.604 28.738 0.000 0.000 1.233 133 Q HN 0.289 nan 8.270 nan 0.000 0.401 134 I N 1.043 121.624 120.570 0.018 0.000 2.750 134 I HA 0.641 4.812 4.170 0.000 0.000 0.308 134 I C -2.547 173.464 176.117 -0.176 0.000 1.016 134 I CA -2.949 58.300 61.300 -0.084 0.000 1.098 134 I CB 0.815 38.707 38.000 -0.181 0.000 1.279 134 I HN 0.503 nan 8.210 nan 0.000 0.454 135 P HA 0.375 nan 4.420 nan 0.000 0.276 135 P C -1.304 175.689 177.300 -0.513 0.000 1.244 135 P CA -0.029 62.729 63.100 -0.570 0.000 0.801 135 P CB 0.426 31.528 31.700 -0.997 0.000 1.006 136 H N -1.086 117.884 119.070 -0.166 0.000 3.046 136 H HA 0.509 5.065 4.556 0.000 0.000 0.361 136 H C -1.193 174.346 175.328 0.352 0.000 1.235 136 H CA -0.951 55.166 56.048 0.115 0.000 1.146 136 H CB 0.631 30.434 29.762 0.068 0.000 1.859 136 H HN 0.156 nan 8.280 nan 0.000 0.548 137 I N 1.240 122.115 120.570 0.508 0.000 2.428 137 I HA 0.521 4.691 4.170 0.000 0.000 0.296 137 I C 0.572 176.796 176.117 0.178 0.000 0.985 137 I CA -0.328 61.076 61.300 0.173 0.000 1.260 137 I CB 1.778 39.823 38.000 0.076 0.000 1.389 137 I HN 0.771 nan 8.210 nan 0.000 0.484 138 G N 5.853 114.687 108.800 0.057 0.000 2.659 138 G HA2 0.693 4.653 3.960 0.000 0.000 0.296 138 G HA3 0.693 4.653 3.960 0.000 0.000 0.296 138 G C -1.193 173.742 174.900 0.058 0.000 1.369 138 G CA -0.520 44.645 45.100 0.109 0.000 0.937 138 G HN 0.445 nan 8.290 nan 0.000 0.485 139 I N 1.842 122.463 120.570 0.084 0.000 2.330 139 I HA 0.270 4.440 4.170 0.000 0.000 0.289 139 I C -1.016 175.166 176.117 0.109 0.000 1.001 139 I CA -0.745 60.615 61.300 0.101 0.000 1.193 139 I CB 1.762 39.824 38.000 0.103 0.000 1.345 139 I HN 0.241 nan 8.210 nan 0.000 0.461 140 D N 6.566 127.054 120.400 0.147 0.000 2.278 140 D HA 0.405 5.045 4.640 0.000 0.000 0.245 140 D C -0.561 175.798 176.300 0.098 0.000 1.052 140 D CA -0.230 53.864 54.000 0.158 0.000 0.834 140 D CB 2.811 43.796 40.800 0.308 0.000 1.194 140 D HN 0.036 nan 8.370 nan 0.000 0.481 141 V N 3.684 123.565 119.914 -0.054 0.000 2.349 141 V HA 0.193 4.313 4.120 0.000 0.000 0.284 141 V C 0.345 176.193 176.094 -0.409 0.000 1.014 141 V CA -0.826 61.366 62.300 -0.180 0.000 0.826 141 V CB 0.896 32.665 31.823 -0.091 0.000 1.009 141 V HN 0.532 nan 8.190 nan 0.000 0.431 142 N N 1.709 119.864 118.700 -0.907 0.000 2.765 142 N HA -0.191 4.549 4.740 0.000 0.000 0.248 142 N C 0.167 175.267 175.510 -0.683 0.000 1.063 142 N CA 1.772 54.226 53.050 -0.993 0.000 0.862 142 N CB -0.604 37.645 38.487 -0.396 0.000 1.145 142 N HN 0.851 nan 8.380 nan 0.000 0.581 143 S N -1.832 113.554 115.700 -0.523 0.000 2.596 143 S HA 0.541 5.011 4.470 0.000 0.000 0.270 143 S C 0.256 174.827 174.600 -0.049 0.000 1.155 143 S CA -0.394 57.635 58.200 -0.284 0.000 0.827 143 S CB 1.760 64.790 63.200 -0.282 0.000 1.130 143 S HN -0.160 nan 8.310 nan 0.000 0.467 144 V N 2.416 122.200 119.914 -0.215 0.000 3.649 144 V HA 0.367 4.488 4.120 0.000 0.000 0.275 144 V C 0.099 176.106 176.094 -0.145 0.000 1.281 144 V CA 0.416 62.675 62.300 -0.069 0.000 1.143 144 V CB -0.380 31.346 31.823 -0.163 0.000 0.892 144 V HN 0.655 nan 8.190 nan 0.000 0.441 145 I N 1.184 121.611 120.570 -0.238 0.000 2.256 145 I HA 0.172 4.343 4.170 0.000 0.000 0.294 145 I C 0.681 176.794 176.117 -0.007 0.000 1.127 145 I CA 0.035 61.267 61.300 -0.115 0.000 1.247 145 I CB 0.388 38.293 38.000 -0.158 0.000 1.460 145 I HN 0.101 nan 8.210 nan 0.000 0.511 146 S N 2.987 118.731 115.700 0.073 0.000 2.554 146 S HA -0.076 4.394 4.470 0.000 0.000 0.290 146 S C 1.634 176.253 174.600 0.033 0.000 1.309 146 S CA 0.324 58.565 58.200 0.068 0.000 1.047 146 S CB 0.733 63.987 63.200 0.090 0.000 0.828 146 S HN 0.804 nan 8.310 nan 0.000 0.509 147 T N -0.418 114.155 114.554 0.033 0.000 2.937 147 T HA 0.164 4.515 4.350 0.000 0.000 0.260 147 T C 0.406 175.122 174.700 0.027 0.000 1.051 147 T CA 0.554 62.667 62.100 0.022 0.000 1.141 147 T CB 0.001 68.883 68.868 0.025 0.000 0.879 147 T HN 0.358 nan 8.240 nan 0.000 0.459 148 K N 0.151 120.575 120.400 0.039 0.000 2.469 148 K HA 0.712 5.033 4.320 0.000 0.000 0.254 148 K C -1.420 175.204 176.600 0.041 0.000 0.939 148 K CA -0.405 55.907 56.287 0.040 0.000 0.812 148 K CB 2.605 35.138 32.500 0.055 0.000 1.301 148 K HN 0.068 nan 8.250 nan 0.000 0.433 149 T N 1.075 115.646 114.554 0.028 0.000 2.933 149 T HA 0.606 4.956 4.350 0.000 0.000 0.305 149 T C -1.917 172.819 174.700 0.061 0.000 1.092 149 T CA -0.590 61.519 62.100 0.016 0.000 1.008 149 T CB 1.497 70.294 68.868 -0.118 0.000 1.102 149 T HN 0.274 nan 8.240 nan 0.000 0.469 150 V N 5.914 125.907 119.914 0.131 0.000 2.668 150 V HA 0.699 4.819 4.120 0.000 0.000 0.304 150 V C -2.584 173.663 176.094 0.255 0.000 1.071 150 V CA -2.304 60.103 62.300 0.179 0.000 0.894 150 V CB 2.595 34.541 31.823 0.205 0.000 1.008 150 V HN 0.684 nan 8.190 nan 0.000 0.425 151 P HA 0.420 nan 4.420 nan 0.000 0.277 151 P C -1.360 176.051 177.300 0.184 0.000 1.240 151 P CA -0.006 63.201 63.100 0.178 0.000 0.798 151 P CB 1.070 32.839 31.700 0.116 0.000 0.979 152 F N -1.818 118.072 119.950 -0.100 0.000 2.645 152 F HA 0.601 5.129 4.527 0.000 0.000 0.310 152 F C -1.266 174.428 175.800 -0.177 0.000 1.102 152 F CA -0.937 56.768 58.000 -0.491 0.000 0.952 152 F CB 0.859 39.291 39.000 -0.947 0.000 1.326 152 F HN 0.037 nan 8.300 nan 0.000 0.456 153 T N 4.161 118.773 114.554 0.097 0.000 2.749 153 T HA 0.471 4.821 4.350 0.000 0.000 0.287 153 T C -0.529 174.208 174.700 0.062 0.000 0.970 153 T CA -0.357 61.773 62.100 0.049 0.000 0.980 153 T CB 0.993 69.927 68.868 0.110 0.000 0.924 153 T HN 0.742 nan 8.240 nan 0.000 0.456 154 L N 3.162 124.371 121.223 -0.024 0.000 2.461 154 L HA 0.332 4.672 4.340 0.000 0.000 0.272 154 L C 0.207 176.854 176.870 -0.371 0.000 1.197 154 L CA 0.001 54.803 54.840 -0.063 0.000 0.836 154 L CB 0.553 42.683 42.059 0.118 0.000 1.105 154 L HN 0.513 nan 8.230 nan 0.000 0.477 155 D N 3.259 123.267 120.400 -0.653 0.000 2.485 155 D HA 0.096 4.736 4.640 0.000 0.000 0.221 155 D C -0.322 175.900 176.300 -0.130 0.000 1.112 155 D CA -0.325 53.428 54.000 -0.411 0.000 0.911 155 D CB -0.188 40.329 40.800 -0.472 0.000 1.019 155 D HN 0.447 nan 8.370 nan 0.000 0.516 156 N N 2.664 121.319 118.700 -0.076 0.000 2.236 156 N HA -0.008 4.732 4.740 0.000 0.000 0.274 156 N C 1.388 176.891 175.510 -0.011 0.000 1.339 156 N CA 1.673 54.709 53.050 -0.024 0.000 0.845 156 N CB 0.293 38.761 38.487 -0.033 0.000 1.091 156 N HN 0.744 nan 8.380 nan 0.000 0.489 157 G N 1.825 110.634 108.800 0.015 0.000 2.189 157 G HA2 -0.239 3.721 3.960 0.000 0.000 0.267 157 G HA3 -0.239 3.721 3.960 0.000 0.000 0.267 157 G C 0.614 175.531 174.900 0.028 0.000 0.975 157 G CA 0.642 45.751 45.100 0.015 0.000 0.644 157 G HN 0.893 nan 8.290 nan 0.000 0.537 158 G N -0.907 107.914 108.800 0.036 0.000 2.588 158 G HA2 0.600 4.560 3.960 0.000 0.000 0.281 158 G HA3 0.600 4.560 3.960 0.000 0.000 0.281 158 G C 0.097 175.037 174.900 0.066 0.000 1.236 158 G CA -0.683 44.446 45.100 0.048 0.000 0.969 158 G HN 0.572 nan 8.290 nan 0.000 0.504 159 I N 0.503 121.103 120.570 0.051 0.000 2.428 159 I HA 0.503 4.674 4.170 0.000 0.000 0.296 159 I C 0.442 176.496 176.117 -0.106 0.000 0.985 159 I CA -0.527 60.751 61.300 -0.037 0.000 1.260 159 I CB 1.827 39.805 38.000 -0.036 0.000 1.389 159 I HN 0.490 nan 8.210 nan 0.000 0.484 160 A N 5.967 128.512 122.820 -0.458 0.000 2.355 160 A HA 0.649 4.969 4.320 0.000 0.000 0.317 160 A C -0.958 176.186 177.584 -0.734 0.000 1.094 160 A CA -0.764 50.754 52.037 -0.865 0.000 0.764 160 A CB 0.897 18.882 19.000 -1.692 0.000 1.230 160 A HN 0.680 nan 8.150 nan 0.000 0.448 161 N N 0.916 119.268 118.700 -0.580 0.000 2.400 161 N HA 0.550 5.290 4.740 0.000 0.000 0.288 161 N C -1.138 174.093 175.510 -0.465 0.000 1.024 161 N CA -0.212 52.591 53.050 -0.411 0.000 0.894 161 N CB 1.992 40.327 38.487 -0.254 0.000 1.173 161 N HN 0.317 nan 8.380 nan 0.000 0.487 162 V N 1.866 121.463 119.914 -0.528 0.000 2.604 162 V HA 0.497 4.617 4.120 0.000 0.000 0.305 162 V C -0.245 175.584 176.094 -0.441 0.000 1.043 162 V CA -0.765 61.202 62.300 -0.555 0.000 0.888 162 V CB 2.269 33.515 31.823 -0.961 0.000 0.995 162 V HN 0.293 nan 8.190 nan 0.000 0.429 163 V N 6.020 125.783 119.914 -0.252 0.000 2.483 163 V HA 0.553 4.673 4.120 0.000 0.000 0.297 163 V C -0.498 175.519 176.094 -0.129 0.000 1.027 163 V CA -0.328 61.871 62.300 -0.170 0.000 0.855 163 V CB 1.797 33.541 31.823 -0.131 0.000 0.995 163 V HN 0.688 nan 8.190 nan 0.000 0.424 164 I N 4.656 125.169 120.570 -0.095 0.000 2.436 164 I HA 0.566 4.737 4.170 0.000 0.000 0.289 164 I C -0.364 175.682 176.117 -0.117 0.000 1.010 164 I CA -0.589 60.682 61.300 -0.049 0.000 1.098 164 I CB 2.030 40.074 38.000 0.074 0.000 1.266 164 I HN 0.501 nan 8.210 nan 0.000 0.434 165 K N 5.312 125.523 120.400 -0.315 0.000 2.427 165 K HA 0.462 4.782 4.320 0.000 0.000 0.252 165 K C -1.949 174.441 176.600 -0.350 0.000 0.931 165 K CA -0.697 55.327 56.287 -0.438 0.000 0.793 165 K CB 2.292 34.370 32.500 -0.703 0.000 1.211 165 K HN 0.461 nan 8.250 nan 0.000 0.426 166 Y N 2.147 122.081 120.300 -0.609 0.000 2.338 166 Y HA 0.317 4.867 4.550 0.000 0.000 0.333 166 Y C -1.402 174.334 175.900 -0.273 0.000 0.968 166 Y CA -0.912 56.887 58.100 -0.501 0.000 1.123 166 Y CB 1.616 39.483 38.460 -0.988 0.000 1.165 166 Y HN 0.632 nan 8.280 nan 0.000 0.452 167 D N 4.587 124.517 120.400 -0.783 0.000 2.412 167 D HA 0.471 5.111 4.640 0.000 0.000 0.224 167 D C 0.684 176.520 176.300 -0.773 0.000 1.093 167 D CA 0.419 54.081 54.000 -0.563 0.000 0.850 167 D CB 1.514 42.131 40.800 -0.307 0.000 1.046 167 D HN 0.755 nan 8.370 nan 0.000 0.507 168 A N 2.400 124.938 122.820 -0.470 0.000 1.908 168 A HA -0.194 4.126 4.320 0.000 0.000 0.218 168 A C 2.185 179.679 177.584 -0.150 0.000 1.181 168 A CA 1.937 53.842 52.037 -0.220 0.000 0.627 168 A CB -0.581 18.434 19.000 0.026 0.000 0.818 168 A HN 0.581 nan 8.150 nan 0.000 0.445 169 S N -0.413 115.206 115.700 -0.134 0.000 2.382 169 S HA -0.154 4.316 4.470 0.000 0.000 0.228 169 S C 1.778 176.317 174.600 -0.101 0.000 1.027 169 S CA 1.978 60.125 58.200 -0.089 0.000 0.991 169 S CB -1.077 62.081 63.200 -0.072 0.000 0.823 169 S HN 0.810 nan 8.310 nan 0.000 0.469 170 T N -1.910 112.553 114.554 -0.151 0.000 3.014 170 T HA 0.353 4.704 4.350 0.000 0.000 0.250 170 T C 0.538 175.160 174.700 -0.130 0.000 1.060 170 T CA 0.093 62.116 62.100 -0.129 0.000 1.040 170 T CB -0.481 68.303 68.868 -0.141 0.000 0.971 170 T HN 0.448 nan 8.240 nan 0.000 0.497 171 K N 0.638 120.909 120.400 -0.215 0.000 3.230 171 K HA -0.115 4.205 4.320 0.000 0.000 0.285 171 K C -0.565 175.997 176.600 -0.064 0.000 1.196 171 K CA 0.391 56.596 56.287 -0.136 0.000 0.838 171 K CB -2.102 30.420 32.500 0.037 0.000 1.262 171 K HN 0.551 nan 8.250 nan 0.000 0.492 172 I N 1.573 122.029 120.570 -0.191 0.000 2.342 172 I HA 0.174 4.345 4.170 0.000 0.000 0.291 172 I C 0.026 176.194 176.117 0.086 0.000 1.010 172 I CA -0.943 60.325 61.300 -0.053 0.000 1.308 172 I CB 0.864 38.775 38.000 -0.148 0.000 1.400 172 I HN -0.010 nan 8.210 nan 0.000 0.488 173 L N 8.506 129.883 121.223 0.257 0.000 2.298 173 L HA 0.423 4.763 4.340 0.000 0.000 0.284 173 L C -0.681 176.378 176.870 0.316 0.000 1.013 173 L CA 0.008 55.061 54.840 0.356 0.000 0.824 173 L CB 0.453 42.718 42.059 0.343 0.000 1.221 173 L HN 0.594 nan 8.230 nan 0.000 0.418 174 H N 3.332 122.438 119.070 0.059 0.000 2.529 174 H HA 0.752 5.308 4.556 0.000 0.000 0.348 174 H C -0.832 174.532 175.328 0.059 0.000 1.079 174 H CA -1.310 54.766 56.048 0.047 0.000 1.198 174 H CB 1.709 31.479 29.762 0.012 0.000 1.521 174 H HN 0.468 nan 8.280 nan 0.000 0.514 175 V N 2.207 122.197 119.914 0.127 0.000 2.680 175 V HA 0.723 4.843 4.120 0.000 0.000 0.309 175 V C -1.131 175.011 176.094 0.080 0.000 1.052 175 V CA -0.676 61.668 62.300 0.074 0.000 0.908 175 V CB 1.672 33.569 31.823 0.123 0.000 1.001 175 V HN 0.666 nan 8.190 nan 0.000 0.431 176 V N 6.031 125.964 119.914 0.031 0.000 2.604 176 V HA 0.628 4.748 4.120 0.000 0.000 0.305 176 V C -0.643 175.443 176.094 -0.013 0.000 1.043 176 V CA -0.540 61.774 62.300 0.024 0.000 0.888 176 V CB 1.543 33.357 31.823 -0.016 0.000 0.995 176 V HN 0.990 nan 8.190 nan 0.000 0.429 177 L N 5.982 127.210 121.223 0.009 0.000 2.356 177 L HA 0.852 5.192 4.340 0.000 0.000 0.277 177 L C -0.962 175.818 176.870 -0.150 0.000 0.996 177 L CA -0.084 54.686 54.840 -0.117 0.000 0.822 177 L CB 1.860 43.870 42.059 -0.082 0.000 1.256 177 L HN 0.441 nan 8.230 nan 0.000 0.413 178 V N 5.451 125.160 119.914 -0.342 0.000 2.638 178 V HA 0.477 4.597 4.120 0.000 0.000 0.306 178 V C -0.995 174.856 176.094 -0.405 0.000 1.052 178 V CA -0.308 61.840 62.300 -0.252 0.000 0.885 178 V CB 1.818 33.549 31.823 -0.154 0.000 0.999 178 V HN 0.539 nan 8.190 nan 0.000 0.424 179 F N 6.358 126.299 119.950 -0.014 0.000 2.307 179 F HA 0.411 4.938 4.527 0.000 0.000 0.369 179 F C -1.096 174.688 175.800 -0.026 0.000 1.076 179 F CA -2.258 55.724 58.000 -0.031 0.000 1.149 179 F CB 1.532 40.560 39.000 0.046 0.000 1.410 179 F HN 0.370 nan 8.300 nan 0.000 0.481 180 P HA -0.201 nan 4.420 nan 0.000 0.217 180 P C 1.360 178.695 177.300 0.058 0.000 1.148 180 P CA 1.397 64.523 63.100 0.042 0.000 0.834 180 P CB 0.361 32.062 31.700 0.001 0.000 0.783 181 S N -0.536 115.211 115.700 0.078 0.000 2.428 181 S HA 0.029 4.499 4.470 0.000 0.000 0.230 181 S C 1.872 176.504 174.600 0.052 0.000 1.014 181 S CA 0.824 59.056 58.200 0.053 0.000 0.957 181 S CB -0.513 62.713 63.200 0.045 0.000 0.784 181 S HN 0.192 nan 8.310 nan 0.000 0.499 182 L N -0.340 120.934 121.223 0.085 0.000 2.556 182 L HA 0.318 4.658 4.340 0.000 0.000 0.226 182 L C 1.663 178.574 176.870 0.068 0.000 1.089 182 L CA 0.384 55.265 54.840 0.069 0.000 0.864 182 L CB -0.355 41.748 42.059 0.072 0.000 1.067 182 L HN 0.421 nan 8.230 nan 0.000 0.477 183 G N 1.479 110.325 108.800 0.076 0.000 2.153 183 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 183 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 183 G C 0.397 175.313 174.900 0.028 0.000 0.994 183 G CA 0.517 45.642 45.100 0.041 0.000 0.698 183 G HN 0.411 nan 8.290 nan 0.000 0.521 184 T N -0.944 113.657 114.554 0.079 0.000 2.889 184 T HA 0.715 5.065 4.350 0.000 0.000 0.291 184 T C 0.158 174.805 174.700 -0.088 0.000 0.995 184 T CA -0.579 61.517 62.100 -0.006 0.000 1.092 184 T CB 2.252 71.200 68.868 0.133 0.000 0.954 184 T HN 0.551 nan 8.240 nan 0.000 0.506 185 I N 2.442 122.819 120.570 -0.322 0.000 2.466 185 I HA 0.409 4.580 4.170 0.000 0.000 0.289 185 I C -1.254 174.597 176.117 -0.444 0.000 1.026 185 I CA -1.156 59.992 61.300 -0.253 0.000 1.078 185 I CB 1.677 39.599 38.000 -0.129 0.000 1.249 185 I HN 0.650 nan 8.210 nan 0.000 0.429 186 Y N 3.108 123.442 120.300 0.056 0.000 2.409 186 Y HA 0.620 5.170 4.550 0.000 0.000 0.343 186 Y C 0.291 176.228 175.900 0.062 0.000 0.973 186 Y CA -0.763 57.391 58.100 0.090 0.000 1.064 186 Y CB 2.372 40.914 38.460 0.137 0.000 1.207 186 Y HN 0.406 nan 8.280 nan 0.000 0.452 187 T N 4.389 119.072 114.554 0.215 0.000 2.909 187 T HA 0.779 5.129 4.350 0.000 0.000 0.299 187 T C -1.658 173.136 174.700 0.155 0.000 1.073 187 T CA -0.543 61.648 62.100 0.151 0.000 0.999 187 T CB 0.945 69.873 68.868 0.099 0.000 1.098 187 T HN 0.677 nan 8.240 nan 0.000 0.477 188 I N 2.588 123.242 120.570 0.140 0.000 2.775 188 I HA 0.753 4.923 4.170 0.000 0.000 0.295 188 I C -1.654 174.541 176.117 0.130 0.000 1.287 188 I CA -0.577 60.800 61.300 0.127 0.000 1.029 188 I CB 1.790 39.867 38.000 0.128 0.000 1.282 188 I HN 0.919 nan 8.210 nan 0.000 0.426 189 A N 4.482 127.367 122.820 0.109 0.000 2.587 189 A HA 0.853 5.173 4.320 0.000 0.000 0.293 189 A C -1.895 175.741 177.584 0.088 0.000 1.087 189 A CA -0.361 51.745 52.037 0.114 0.000 0.692 189 A CB 2.034 21.083 19.000 0.083 0.000 1.291 189 A HN 0.676 nan 8.150 nan 0.000 0.407 190 D N -0.530 119.929 120.400 0.097 0.000 2.671 190 D HA 0.439 5.079 4.640 0.000 0.000 0.273 190 D C -1.463 174.892 176.300 0.093 0.000 1.264 190 D CA -0.297 53.751 54.000 0.080 0.000 0.788 190 D CB 1.265 42.115 40.800 0.083 0.000 1.324 190 D HN 0.460 nan 8.370 nan 0.000 0.424 191 I N 1.337 121.950 120.570 0.072 0.000 2.315 191 I HA 0.430 4.600 4.170 0.000 0.000 0.291 191 I C -0.390 175.789 176.117 0.104 0.000 1.006 191 I CA -0.678 60.671 61.300 0.081 0.000 1.265 191 I CB 1.413 39.437 38.000 0.041 0.000 1.387 191 I HN 0.031 nan 8.210 nan 0.000 0.475 192 V N 5.133 125.150 119.914 0.171 0.000 2.623 192 V HA 0.249 4.369 4.120 0.000 0.000 0.304 192 V C -0.586 175.607 176.094 0.166 0.000 1.054 192 V CA -0.667 61.718 62.300 0.141 0.000 0.882 192 V CB 2.211 34.111 31.823 0.128 0.000 1.002 192 V HN 0.613 nan 8.190 nan 0.000 0.424 193 D N 4.132 124.574 120.400 0.069 0.000 2.485 193 D HA 0.343 4.983 4.640 0.000 0.000 0.221 193 D C 1.105 177.383 176.300 -0.036 0.000 1.112 193 D CA -0.152 53.873 54.000 0.041 0.000 0.911 193 D CB 1.234 42.028 40.800 -0.011 0.000 1.019 193 D HN 0.454 nan 8.370 nan 0.000 0.516 194 L N 2.926 124.121 121.223 -0.047 0.000 2.013 194 L HA -0.190 4.150 4.340 0.000 0.000 0.212 194 L C 2.503 179.237 176.870 -0.226 0.000 1.073 194 L CA 1.078 55.852 54.840 -0.109 0.000 0.753 194 L CB -0.341 41.660 42.059 -0.097 0.000 0.890 194 L HN 0.374 nan 8.230 nan 0.000 0.432 195 K N -0.029 120.125 120.400 -0.411 0.000 2.218 195 K HA -0.275 4.045 4.320 0.000 0.000 0.205 195 K C 2.119 178.345 176.600 -0.625 0.000 1.046 195 K CA 1.642 57.360 56.287 -0.949 0.000 0.933 195 K CB 0.085 32.077 32.500 -0.848 0.000 0.728 195 K HN 0.178 nan 8.250 nan 0.000 0.454 196 Q N -0.336 119.280 119.800 -0.307 0.000 2.331 196 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 196 Q C 1.707 177.649 176.000 -0.097 0.000 0.944 196 Q CA 0.934 56.632 55.803 -0.175 0.000 0.892 196 Q CB 0.637 29.308 28.738 -0.112 0.000 0.983 196 Q HN 0.354 nan 8.270 nan 0.000 0.482 197 V N -3.788 116.080 119.914 -0.078 0.000 3.379 197 V HA 0.367 4.488 4.120 0.000 0.000 0.249 197 V C 0.566 176.682 176.094 0.036 0.000 1.184 197 V CA 0.042 62.327 62.300 -0.025 0.000 1.106 197 V CB 0.129 31.930 31.823 -0.036 0.000 0.826 197 V HN 0.010 nan 8.190 nan 0.000 0.465 198 L N 1.722 122.986 121.223 0.069 0.000 2.319 198 L HA 0.635 4.976 4.340 0.000 0.000 0.267 198 L C -2.453 174.641 176.870 0.374 0.000 1.011 198 L CA -2.125 52.823 54.840 0.179 0.000 0.818 198 L CB 2.330 44.493 42.059 0.173 0.000 1.316 198 L HN -0.002 nan 8.230 nan 0.000 0.432 199 P HA 0.147 nan 4.420 nan 0.000 0.276 199 P C -0.209 177.265 177.300 0.289 0.000 1.261 199 P CA -0.386 62.916 63.100 0.337 0.000 0.800 199 P CB 0.943 32.724 31.700 0.136 0.000 1.066 200 E N -0.358 119.692 120.200 -0.249 0.000 2.130 200 E HA -0.079 4.271 4.350 0.000 0.000 0.196 200 E C 0.287 176.741 176.600 -0.242 0.000 0.998 200 E CA 1.235 57.176 56.400 -0.764 0.000 0.806 200 E CB -0.094 29.063 29.700 -0.904 0.000 0.738 200 E HN 0.344 nan 8.360 nan 0.000 0.459 201 S N 0.040 115.668 115.700 -0.119 0.000 2.472 201 S HA 0.445 4.915 4.470 0.000 0.000 0.303 201 S C -0.375 174.218 174.600 -0.012 0.000 1.099 201 S CA -0.814 57.356 58.200 -0.049 0.000 1.077 201 S CB 1.879 65.042 63.200 -0.061 0.000 1.031 201 S HN 0.166 nan 8.310 nan 0.000 0.487 202 V N 1.344 121.253 119.914 -0.008 0.000 3.165 202 V HA 0.688 4.808 4.120 0.000 0.000 0.309 202 V C -1.050 174.995 176.094 -0.081 0.000 1.267 202 V CA -1.166 61.113 62.300 -0.036 0.000 1.067 202 V CB 1.775 33.586 31.823 -0.021 0.000 1.082 202 V HN 0.791 nan 8.190 nan 0.000 0.451 203 N N -0.479 118.130 118.700 -0.152 0.000 2.319 203 N HA 0.794 5.534 4.740 0.000 0.000 0.305 203 N C -1.060 174.222 175.510 -0.380 0.000 1.103 203 N CA -0.701 52.226 53.050 -0.205 0.000 0.815 203 N CB 2.380 40.739 38.487 -0.214 0.000 1.288 203 N HN 0.921 nan 8.380 nan 0.000 0.493 204 V N -1.295 118.401 119.914 -0.362 0.000 2.769 204 V HA 1.052 5.172 4.120 0.000 0.000 0.312 204 V C 0.330 176.138 176.094 -0.476 0.000 1.061 204 V CA -0.411 61.557 62.300 -0.553 0.000 0.931 204 V CB 1.053 32.611 31.823 -0.442 0.000 1.010 204 V HN 0.839 nan 8.190 nan 0.000 0.433 205 G N 1.821 110.060 108.800 -0.935 0.000 2.325 205 G HA2 0.573 4.533 3.960 0.000 0.000 0.295 205 G HA3 0.573 4.533 3.960 0.000 0.000 0.295 205 G C -1.972 172.391 174.900 -0.895 0.000 1.274 205 G CA -0.688 43.951 45.100 -0.768 0.000 0.857 205 G HN 0.746 nan 8.290 nan 0.000 0.499 206 F N -0.113 119.756 119.950 -0.135 0.000 2.579 206 F HA 0.874 5.402 4.527 0.000 0.000 0.324 206 F C 0.532 176.374 175.800 0.070 0.000 1.058 206 F CA -0.801 57.171 58.000 -0.046 0.000 0.944 206 F CB 2.642 41.460 39.000 -0.304 0.000 1.245 206 F HN 0.559 nan 8.300 nan 0.000 0.477 207 S N 0.622 116.385 115.700 0.105 0.000 2.535 207 S HA 0.888 5.358 4.470 0.000 0.000 0.272 207 S C -1.510 173.023 174.600 -0.112 0.000 1.149 207 S CA -0.267 57.882 58.200 -0.085 0.000 0.888 207 S CB 1.323 64.295 63.200 -0.381 0.000 1.110 207 S HN 1.115 nan 8.310 nan 0.000 0.463 208 A N 2.025 124.776 122.820 -0.115 0.000 2.593 208 A HA 1.043 5.363 4.320 0.000 0.000 0.290 208 A C -0.965 176.529 177.584 -0.151 0.000 1.126 208 A CA -0.232 51.676 52.037 -0.216 0.000 0.695 208 A CB 1.308 20.073 19.000 -0.393 0.000 1.290 208 A HN 1.871 nan 8.150 nan 0.000 0.414 209 A N -0.149 122.551 122.820 -0.200 0.000 2.589 209 A HA 0.857 5.178 4.320 0.000 0.000 0.296 209 A C -0.201 177.395 177.584 0.021 0.000 1.062 209 A CA 0.204 52.207 52.037 -0.057 0.000 0.686 209 A CB 0.867 19.849 19.000 -0.030 0.000 1.282 209 A HN 2.077 nan 8.150 nan 0.000 0.404 210 T N -0.858 113.751 114.554 0.091 0.000 2.922 210 T HA 0.720 5.070 4.350 0.000 0.000 0.281 210 T C 0.847 175.582 174.700 0.058 0.000 1.005 210 T CA -0.097 62.101 62.100 0.163 0.000 0.982 210 T CB 0.877 69.877 68.868 0.220 0.000 1.158 210 T HN 1.935 nan 8.240 nan 0.000 0.566 211 G N 0.394 109.248 108.800 0.091 0.000 2.187 211 G HA2 0.220 4.180 3.960 0.000 0.000 0.239 211 G HA3 0.220 4.180 3.960 0.000 0.000 0.239 211 G C -0.287 174.585 174.900 -0.047 0.000 1.200 211 G CA -0.109 45.001 45.100 0.017 0.000 0.888 211 G HN 0.925 nan 8.290 nan 0.000 0.482 212 D N 2.396 122.699 120.400 -0.162 0.000 2.304 212 D HA 0.286 4.926 4.640 0.000 0.000 0.250 212 D C -0.986 175.148 176.300 -0.277 0.000 1.107 212 D CA -1.602 52.262 54.000 -0.227 0.000 0.885 212 D CB 1.408 42.097 40.800 -0.185 0.000 1.192 212 D HN 0.064 nan 8.370 nan 0.000 0.436 213 P HA -0.203 nan 4.420 nan 0.000 0.216 213 P C 1.215 178.404 177.300 -0.185 0.000 1.150 213 P CA 1.408 64.096 63.100 -0.687 0.000 0.843 213 P CB -0.029 31.252 31.700 -0.699 0.000 0.787 214 S N -1.112 114.507 115.700 -0.134 0.000 2.462 214 S HA -0.121 4.349 4.470 0.000 0.000 0.243 214 S C 2.115 176.721 174.600 0.010 0.000 1.003 214 S CA 1.431 59.605 58.200 -0.043 0.000 0.970 214 S CB -1.773 61.402 63.200 -0.042 0.000 0.762 214 S HN 0.250 nan 8.310 nan 0.000 0.510 215 G N 0.398 109.211 108.800 0.021 0.000 2.712 215 G HA2 0.299 4.259 3.960 0.000 0.000 0.212 215 G HA3 0.299 4.259 3.960 0.000 0.000 0.212 215 G C 1.031 176.031 174.900 0.167 0.000 1.142 215 G CA 0.512 45.656 45.100 0.073 0.000 0.789 215 G HN 1.300 nan 8.290 nan 0.000 0.535 216 K N -0.769 119.777 120.400 0.243 0.000 3.130 216 K HA -0.203 4.117 4.320 0.000 0.000 0.282 216 K C 0.462 177.196 176.600 0.223 0.000 1.145 216 K CA 1.791 58.253 56.287 0.291 0.000 0.831 216 K CB -2.452 30.136 32.500 0.147 0.000 1.226 216 K HN 0.503 nan 8.250 nan 0.000 0.478 217 Q N -0.446 119.525 119.800 0.285 0.000 2.363 217 Q HA 0.394 4.734 4.340 0.000 0.000 0.265 217 Q C 0.740 176.705 176.000 -0.058 0.000 1.032 217 Q CA -0.530 55.310 55.803 0.061 0.000 0.746 217 Q CB 1.376 30.182 28.738 0.114 0.000 1.237 217 Q HN 0.547 nan 8.270 nan 0.000 0.475 218 R N 0.949 121.125 120.500 -0.540 0.000 2.237 218 R HA -0.032 4.308 4.340 0.000 0.000 0.219 218 R C 0.795 176.883 176.300 -0.354 0.000 1.080 218 R CA 0.699 56.280 56.100 -0.866 0.000 0.995 218 R CB 0.354 30.026 30.300 -1.046 0.000 0.875 218 R HN 0.357 nan 8.270 nan 0.000 0.462 219 N N 0.648 119.198 118.700 -0.250 0.000 2.467 219 N HA 0.008 4.748 4.740 0.000 0.000 0.184 219 N C -0.090 175.534 175.510 0.189 0.000 1.106 219 N CA 0.393 53.375 53.050 -0.113 0.000 0.892 219 N CB 0.365 38.722 38.487 -0.217 0.000 0.969 219 N HN 0.107 nan 8.380 nan 0.000 0.454 220 A N 0.371 123.297 122.820 0.178 0.000 2.981 220 A HA 0.369 4.689 4.320 0.000 0.000 0.280 220 A C 0.458 178.194 177.584 0.255 0.000 1.743 220 A CA 0.144 52.343 52.037 0.269 0.000 1.430 220 A CB -0.512 18.653 19.000 0.275 0.000 1.085 220 A HN 0.085 nan 8.150 nan 0.000 0.597 221 T N 0.314 115.025 114.554 0.262 0.000 2.739 221 T HA 0.636 4.986 4.350 0.000 0.000 0.303 221 T C -1.530 173.237 174.700 0.111 0.000 1.389 221 T CA 0.034 62.266 62.100 0.220 0.000 1.001 221 T CB 1.300 70.322 68.868 0.257 0.000 1.436 221 T HN 0.907 nan 8.240 nan 0.000 0.500 222 E N -0.524 119.688 120.200 0.020 0.000 2.421 222 E HA 0.461 4.811 4.350 0.000 0.000 0.278 222 E C -1.297 175.132 176.600 -0.286 0.000 1.141 222 E CA -1.148 55.165 56.400 -0.145 0.000 0.880 222 E CB 0.395 30.006 29.700 -0.148 0.000 1.381 222 E HN 0.724 nan 8.360 nan 0.000 0.436 223 T N -1.482 112.886 114.554 -0.311 0.000 2.918 223 T HA 0.526 4.877 4.350 0.000 0.000 0.283 223 T C -0.465 173.917 174.700 -0.531 0.000 1.001 223 T CA -0.525 61.409 62.100 -0.277 0.000 1.041 223 T CB 0.639 69.438 68.868 -0.115 0.000 1.028 223 T HN 0.575 nan 8.240 nan 0.000 0.511 224 H N 0.092 119.174 119.070 0.019 0.000 2.538 224 H HA 0.353 4.909 4.556 0.000 0.000 0.239 224 H C -1.143 174.160 175.328 -0.041 0.000 1.401 224 H CA -0.804 55.239 56.048 -0.009 0.000 1.499 224 H CB 0.339 30.085 29.762 -0.026 0.000 1.624 224 H HN 0.558 nan 8.280 nan 0.000 0.524 225 D N 2.478 122.917 120.400 0.065 0.000 2.193 225 D HA 0.220 4.860 4.640 0.000 0.000 0.244 225 D C 0.178 176.494 176.300 0.026 0.000 1.064 225 D CA -0.428 53.586 54.000 0.022 0.000 0.845 225 D CB 2.091 42.917 40.800 0.042 0.000 1.148 225 D HN 0.313 nan 8.370 nan 0.000 0.464 226 I N 2.999 123.507 120.570 -0.103 0.000 2.339 226 I HA 0.063 4.233 4.170 0.000 0.000 0.290 226 I C 0.983 177.210 176.117 0.183 0.000 0.994 226 I CA -0.460 60.774 61.300 -0.109 0.000 1.191 226 I CB 1.545 39.194 38.000 -0.585 0.000 1.343 226 I HN 0.206 nan 8.210 nan 0.000 0.458 227 L N 4.500 125.884 121.223 0.268 0.000 2.354 227 L HA 0.116 4.456 4.340 0.000 0.000 0.212 227 L C 0.902 177.966 176.870 0.323 0.000 1.091 227 L CA 0.779 55.797 54.840 0.296 0.000 0.828 227 L CB -0.488 41.669 42.059 0.163 0.000 0.973 227 L HN 0.796 nan 8.230 nan 0.000 0.461 228 S N -3.324 112.599 115.700 0.372 0.000 2.587 228 S HA 0.550 5.020 4.470 0.000 0.000 0.269 228 S C -2.034 172.923 174.600 0.595 0.000 1.154 228 S CA -0.837 57.525 58.200 0.270 0.000 0.824 228 S CB 1.762 65.067 63.200 0.175 0.000 1.118 228 S HN 0.086 nan 8.310 nan 0.000 0.462 229 W N 1.935 123.458 121.300 0.372 0.000 3.827 229 W HA 0.642 5.302 4.660 0.000 0.000 0.307 229 W C -1.571 175.252 176.519 0.506 0.000 1.204 229 W CA -0.192 57.503 57.345 0.583 0.000 1.250 229 W CB 1.336 31.303 29.460 0.846 0.000 1.281 229 W HN 1.312 nan 8.180 nan 0.000 0.494 230 S N 4.969 120.888 115.700 0.365 0.000 2.526 230 S HA 0.875 5.346 4.470 0.000 0.000 0.293 230 S C -1.632 172.868 174.600 -0.165 0.000 1.092 230 S CA -0.559 57.623 58.200 -0.029 0.000 0.980 230 S CB 2.431 65.637 63.200 0.010 0.000 1.048 230 S HN 0.604 nan 8.310 nan 0.000 0.483 231 F N 1.485 120.947 119.950 -0.813 0.000 2.578 231 F HA 0.755 5.282 4.527 0.000 0.000 0.311 231 F C -0.693 174.706 175.800 -0.669 0.000 1.094 231 F CA -0.147 57.345 58.000 -0.846 0.000 0.923 231 F CB 2.258 40.255 39.000 -1.671 0.000 1.230 231 F HN 0.816 nan 8.300 nan 0.000 0.450 232 S N 4.115 119.170 115.700 -1.075 0.000 2.614 232 S HA 0.880 5.350 4.470 0.000 0.000 0.275 232 S C -1.638 172.576 174.600 -0.643 0.000 1.161 232 S CA -0.087 57.715 58.200 -0.663 0.000 0.969 232 S CB 0.942 63.932 63.200 -0.351 0.000 1.059 232 S HN 1.226 nan 8.310 nan 0.000 0.482 233 A N 3.119 125.720 122.820 -0.366 0.000 2.435 233 A HA 0.888 5.208 4.320 0.000 0.000 0.304 233 A C -0.723 176.861 177.584 0.001 0.000 1.064 233 A CA -0.677 51.299 52.037 -0.103 0.000 0.727 233 A CB 1.977 21.006 19.000 0.047 0.000 1.284 233 A HN 0.746 nan 8.150 nan 0.000 0.415 234 S N 1.086 116.819 115.700 0.054 0.000 2.647 234 S HA 0.512 4.982 4.470 0.000 0.000 0.300 234 S C -0.986 173.669 174.600 0.091 0.000 1.129 234 S CA -0.323 57.908 58.200 0.052 0.000 1.029 234 S CB 1.134 64.348 63.200 0.022 0.000 1.007 234 S HN 0.626 nan 8.310 nan 0.000 0.484 235 L N 5.990 127.265 121.223 0.087 0.000 2.297 235 L HA 0.345 4.685 4.340 0.000 0.000 0.277 235 L C -1.205 175.710 176.870 0.076 0.000 1.040 235 L CA -2.187 52.715 54.840 0.103 0.000 0.867 235 L CB 1.302 43.423 42.059 0.103 0.000 1.244 235 L HN 0.504 nan 8.230 nan 0.000 0.433 236 P HA -0.159 nan 4.420 nan 0.000 0.216 236 P C 0.609 177.940 177.300 0.051 0.000 1.167 236 P CA 1.096 64.227 63.100 0.053 0.000 0.914 236 P CB 0.230 31.961 31.700 0.052 0.000 0.793 237 G N 0.000 108.838 108.800 0.063 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 45.133 45.100 0.056 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925