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 2e7t_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 0.000 176.635 176.600 0.059 0.000 0.988 1 K CA 0.000 56.317 56.287 0.050 0.000 0.838 1 K CB 0.000 32.534 32.500 0.057 0.000 1.064 2 T N 3.870 118.456 114.554 0.054 0.000 2.916 2 T HA 0.533 4.884 4.350 0.000 0.000 0.298 2 T C -1.108 173.633 174.700 0.068 0.000 1.031 2 T CA -0.600 61.533 62.100 0.054 0.000 0.993 2 T CB 1.134 70.018 68.868 0.027 0.000 1.045 2 T HN 0.498 nan 8.240 nan 0.000 0.454 3 I N 2.928 123.555 120.570 0.095 0.000 2.545 3 I HA 0.682 4.853 4.170 0.000 0.000 0.292 3 I C -0.991 175.189 176.117 0.104 0.000 1.040 3 I CA -0.370 61.010 61.300 0.133 0.000 1.068 3 I CB 1.496 39.623 38.000 0.211 0.000 1.251 3 I HN 0.819 nan 8.210 nan 0.000 0.424 4 S N 6.413 122.154 115.700 0.069 0.000 2.584 4 S HA 0.578 5.048 4.470 0.000 0.000 0.280 4 S C -1.028 173.534 174.600 -0.064 0.000 1.162 4 S CA -0.774 57.384 58.200 -0.069 0.000 0.951 4 S CB 0.903 64.032 63.200 -0.117 0.000 1.108 4 S HN 0.540 nan 8.310 nan 0.000 0.464 5 F N 0.668 120.484 119.950 -0.223 0.000 2.593 5 F HA 0.926 5.453 4.527 0.000 0.000 0.320 5 F C -0.598 174.965 175.800 -0.396 0.000 1.060 5 F CA -0.977 56.807 58.000 -0.360 0.000 0.940 5 F CB 1.310 39.989 39.000 -0.535 0.000 1.268 5 F HN 0.712 nan 8.300 nan 0.000 0.475 6 N N 0.363 118.879 118.700 -0.308 0.000 2.242 6 N HA 0.663 5.403 4.740 0.000 0.000 0.292 6 N C -2.326 172.889 175.510 -0.492 0.000 1.125 6 N CA -0.598 52.268 53.050 -0.307 0.000 0.783 6 N CB 1.756 40.124 38.487 -0.197 0.000 1.558 6 N HN 0.596 nan 8.380 nan 0.000 0.472 7 F N 1.553 121.477 119.950 -0.044 0.000 2.612 7 F HA 0.424 4.951 4.527 0.000 0.000 0.332 7 F C 0.921 176.595 175.800 -0.210 0.000 1.167 7 F CA -0.658 57.236 58.000 -0.177 0.000 0.970 7 F CB 1.696 40.535 39.000 -0.267 0.000 1.234 7 F HN 0.586 nan 8.300 nan 0.000 0.453 8 N N 1.431 120.112 118.700 -0.033 0.000 2.368 8 N HA 0.134 4.874 4.740 0.000 0.000 0.176 8 N C 0.438 175.917 175.510 -0.052 0.000 1.021 8 N CA 0.568 53.608 53.050 -0.017 0.000 0.888 8 N CB 0.328 38.819 38.487 0.008 0.000 0.995 8 N HN 0.662 nan 8.380 nan 0.000 0.437 9 Q N 0.321 120.056 119.800 -0.109 0.000 2.391 9 Q HA 0.484 4.825 4.340 0.000 0.000 0.279 9 Q C -1.782 174.116 176.000 -0.169 0.000 1.028 9 Q CA -0.735 55.030 55.803 -0.064 0.000 0.836 9 Q CB 0.575 29.401 28.738 0.146 0.000 1.414 9 Q HN 0.155 nan 8.270 nan 0.000 0.397 10 F N 1.445 121.514 119.950 0.198 0.000 2.394 10 F HA 0.578 5.105 4.527 0.000 0.000 0.340 10 F C 0.863 176.843 175.800 0.300 0.000 1.105 10 F CA -0.179 57.907 58.000 0.142 0.000 1.124 10 F CB 1.507 40.529 39.000 0.037 0.000 1.145 10 F HN 0.706 nan 8.300 nan 0.000 0.505 11 H N 0.944 120.173 119.070 0.264 0.000 2.595 11 H HA 0.296 4.852 4.556 0.001 0.000 0.346 11 H C -0.418 174.999 175.328 0.149 0.000 1.181 11 H CA -1.419 54.734 56.048 0.174 0.000 1.242 11 H CB 1.172 31.021 29.762 0.145 0.000 1.652 11 H HN 0.436 nan 8.280 nan 0.000 0.548 12 Q N 0.485 120.425 119.800 0.234 0.000 2.373 12 Q HA 0.046 4.387 4.340 0.000 0.000 0.255 12 Q C 0.634 176.716 176.000 0.138 0.000 0.980 12 Q CA 0.429 56.318 55.803 0.143 0.000 0.882 12 Q CB 0.439 29.232 28.738 0.092 0.000 1.249 12 Q HN 0.991 nan 8.270 nan 0.000 0.438 13 N N 1.215 119.974 118.700 0.098 0.000 2.705 13 N HA -0.229 4.511 4.740 0.000 0.000 0.255 13 N C -0.094 175.478 175.510 0.104 0.000 1.008 13 N CA 1.286 54.384 53.050 0.081 0.000 0.742 13 N CB -1.575 36.951 38.487 0.065 0.000 0.906 13 N HN 0.541 nan 8.380 nan 0.000 0.541 14 E N -0.042 120.234 120.200 0.126 0.000 2.324 14 E HA 0.256 4.606 4.350 0.000 0.000 0.271 14 E C 1.067 177.728 176.600 0.103 0.000 1.028 14 E CA 0.141 56.631 56.400 0.149 0.000 0.890 14 E CB 0.528 30.343 29.700 0.192 0.000 1.004 14 E HN 0.612 nan 8.360 nan 0.000 0.431 15 E N 2.925 123.180 120.200 0.091 0.000 2.208 15 E HA -0.138 4.213 4.350 0.000 0.000 0.193 15 E C 0.937 177.542 176.600 0.009 0.000 0.988 15 E CA 0.563 56.986 56.400 0.039 0.000 0.828 15 E CB 0.213 29.928 29.700 0.025 0.000 0.763 15 E HN 0.548 nan 8.360 nan 0.000 0.478 16 Q N -0.010 119.831 119.800 0.068 0.000 2.403 16 Q HA 0.158 4.498 4.340 0.000 0.000 0.203 16 Q C 0.486 176.482 176.000 -0.006 0.000 0.932 16 Q CA 0.378 56.184 55.803 0.004 0.000 0.945 16 Q CB 0.393 29.227 28.738 0.161 0.000 1.045 16 Q HN 0.268 nan 8.270 nan 0.000 0.511 17 L N 0.450 121.703 121.223 0.051 0.000 2.330 17 L HA 0.433 4.774 4.340 0.000 0.000 0.271 17 L C 0.281 177.144 176.870 -0.012 0.000 1.013 17 L CA -0.722 54.138 54.840 0.035 0.000 0.816 17 L CB 1.466 43.551 42.059 0.044 0.000 1.287 17 L HN -0.325 nan 8.230 nan 0.000 0.435 18 K N 3.179 123.570 120.400 -0.015 0.000 2.521 18 K HA 0.407 4.728 4.320 0.000 0.000 0.248 18 K C -1.278 175.317 176.600 -0.009 0.000 0.978 18 K CA -0.766 55.505 56.287 -0.026 0.000 0.947 18 K CB 1.190 33.661 32.500 -0.047 0.000 1.165 18 K HN 0.284 nan 8.250 nan 0.000 0.445 19 L N 2.896 124.111 121.223 -0.012 0.000 2.350 19 L HA 0.354 4.695 4.340 0.000 0.000 0.275 19 L C 0.376 177.239 176.870 -0.012 0.000 1.099 19 L CA 0.151 54.982 54.840 -0.016 0.000 0.808 19 L CB 1.157 43.203 42.059 -0.022 0.000 1.149 19 L HN 0.430 nan 8.230 nan 0.000 0.442 20 Q N 3.240 123.035 119.800 -0.010 0.000 2.397 20 Q HA 0.608 4.949 4.340 0.000 0.000 0.275 20 Q C -0.315 175.676 176.000 -0.014 0.000 1.090 20 Q CA -0.973 54.825 55.803 -0.009 0.000 0.809 20 Q CB 2.607 31.344 28.738 -0.001 0.000 1.362 20 Q HN 0.432 nan 8.270 nan 0.000 0.431 21 R N 0.620 121.111 120.500 -0.015 0.000 3.910 21 R HA -0.218 4.122 4.340 0.000 0.000 0.415 21 R C 0.333 176.624 176.300 -0.014 0.000 0.241 21 R CA 1.688 57.778 56.100 -0.017 0.000 1.327 21 R CB -1.465 28.821 30.300 -0.023 0.000 1.012 21 R HN 0.860 nan 8.270 nan 0.000 0.557 22 D N 1.600 121.991 120.400 -0.014 0.000 2.371 22 D HA 0.124 4.764 4.640 0.000 0.000 0.221 22 D C 0.528 176.822 176.300 -0.010 0.000 0.986 22 D CA 1.018 55.014 54.000 -0.006 0.000 0.899 22 D CB -0.278 40.524 40.800 0.004 0.000 0.902 22 D HN 0.530 nan 8.370 nan 0.000 0.530 23 A N 1.720 124.527 122.820 -0.022 0.000 2.520 23 A HA 0.317 4.637 4.320 0.000 0.000 0.245 23 A C 0.706 178.268 177.584 -0.038 0.000 1.072 23 A CA 0.044 52.058 52.037 -0.039 0.000 0.761 23 A CB 0.099 19.069 19.000 -0.051 0.000 1.004 23 A HN 0.244 nan 8.150 nan 0.000 0.499 24 R N 1.695 122.167 120.500 -0.047 0.000 2.710 24 R HA 0.620 4.961 4.340 0.000 0.000 0.270 24 R C -1.739 174.534 176.300 -0.047 0.000 1.021 24 R CA -0.897 55.182 56.100 -0.034 0.000 0.889 24 R CB 1.054 31.349 30.300 -0.009 0.000 1.243 24 R HN 0.434 nan 8.270 nan 0.000 0.464 25 I N 2.648 123.206 120.570 -0.020 0.000 2.304 25 I HA 0.141 4.311 4.170 0.000 0.000 0.291 25 I C 0.890 177.029 176.117 0.037 0.000 1.018 25 I CA -0.567 60.736 61.300 0.005 0.000 1.260 25 I CB 1.690 39.725 38.000 0.058 0.000 1.390 25 I HN 0.827 nan 8.210 nan 0.000 0.475 26 S N 3.820 119.544 115.700 0.040 0.000 2.606 26 S HA 0.125 4.595 4.470 0.000 0.000 0.257 26 S C 1.186 175.825 174.600 0.064 0.000 1.327 26 S CA -0.461 57.767 58.200 0.047 0.000 0.984 26 S CB 1.176 64.402 63.200 0.044 0.000 0.941 26 S HN 0.624 nan 8.310 nan 0.000 0.576 27 S N 1.842 117.573 115.700 0.051 0.000 2.382 27 S HA -0.119 4.352 4.470 0.000 0.000 0.228 27 S C 1.457 176.090 174.600 0.056 0.000 1.027 27 S CA 1.175 59.404 58.200 0.048 0.000 0.991 27 S CB -0.773 62.448 63.200 0.035 0.000 0.823 27 S HN 0.926 nan 8.310 nan 0.000 0.469 28 N N 1.051 119.787 118.700 0.060 0.000 2.375 28 N HA 0.245 4.985 4.740 0.000 0.000 0.220 28 N C 0.432 176.003 175.510 0.102 0.000 1.170 28 N CA 0.804 53.894 53.050 0.066 0.000 0.833 28 N CB -0.658 37.861 38.487 0.054 0.000 1.069 28 N HN 0.418 nan 8.380 nan 0.000 0.479 29 S N -1.848 113.933 115.700 0.136 0.000 3.315 29 S HA -0.143 4.328 4.470 0.000 0.000 0.283 29 S C 0.102 174.875 174.600 0.288 0.000 1.279 29 S CA 0.761 59.095 58.200 0.222 0.000 0.984 29 S CB -2.487 nan 63.200 nan 0.000 1.184 29 S HN 1.060 nan 8.310 nan 0.000 0.653 30 V N -1.115 118.915 119.914 0.194 0.000 2.547 30 V HA 0.929 5.049 4.120 0.000 0.000 0.299 30 V C 0.156 176.255 176.094 0.008 0.000 1.040 30 V CA -1.198 61.203 62.300 0.168 0.000 0.913 30 V CB 1.761 33.641 31.823 0.095 0.000 0.992 30 V HN 1.178 nan 8.190 nan 0.000 0.449 31 L N 4.325 125.409 121.223 -0.232 0.000 2.268 31 L HA 0.511 4.851 4.340 0.000 0.000 0.289 31 L C 0.215 176.924 176.870 -0.268 0.000 1.064 31 L CA 0.264 54.829 54.840 -0.457 0.000 0.824 31 L CB 0.153 41.544 42.059 -1.114 0.000 1.202 31 L HN 0.853 nan 8.230 nan 0.000 0.433 32 E N 5.925 126.036 120.200 -0.148 0.000 2.014 32 E HA 0.141 4.491 4.350 0.000 0.000 0.275 32 E C 0.772 177.330 176.600 -0.071 0.000 0.997 32 E CA -0.215 56.139 56.400 -0.076 0.000 0.804 32 E CB 1.064 30.749 29.700 -0.026 0.000 1.090 32 E HN 0.714 nan 8.360 nan 0.000 0.401 33 L N 1.756 122.939 121.223 -0.066 0.000 2.046 33 L HA -0.090 4.250 4.340 0.000 0.000 0.208 33 L C 1.409 178.277 176.870 -0.003 0.000 1.077 33 L CA 1.122 55.930 54.840 -0.053 0.000 0.747 33 L CB -0.535 41.489 42.059 -0.058 0.000 0.896 33 L HN 0.486 nan 8.230 nan 0.000 0.432 34 T N -2.712 111.882 114.554 0.066 0.000 2.918 34 T HA 0.300 4.650 4.350 0.000 0.000 0.286 34 T C -0.284 174.463 174.700 0.078 0.000 1.026 34 T CA -0.953 61.200 62.100 0.088 0.000 1.031 34 T CB 2.206 71.186 68.868 0.187 0.000 1.046 34 T HN -0.067 nan 8.240 nan 0.000 0.479 35 K N 0.665 121.107 120.400 0.070 0.000 2.511 35 K HA 0.293 4.613 4.320 0.000 0.000 0.280 35 K C -0.973 175.672 176.600 0.075 0.000 1.008 35 K CA -0.203 56.123 56.287 0.065 0.000 1.050 35 K CB 0.082 32.624 32.500 0.069 0.000 0.889 35 K HN 0.514 nan 8.250 nan 0.000 0.484 36 V N 6.406 126.354 119.914 0.056 0.000 2.532 36 V HA 0.345 4.466 4.120 0.000 0.000 0.294 36 V C -1.232 174.890 176.094 0.047 0.000 1.036 36 V CA -0.697 61.635 62.300 0.052 0.000 0.876 36 V CB 1.691 33.533 31.823 0.032 0.000 1.012 36 V HN 0.551 nan 8.190 nan 0.000 0.432 37 V N 3.546 123.493 119.914 0.055 0.000 2.370 37 V HA 0.625 4.745 4.120 0.000 0.000 0.283 37 V C 0.238 176.358 176.094 0.043 0.000 1.023 37 V CA 0.032 62.361 62.300 0.047 0.000 0.857 37 V CB 0.768 32.622 31.823 0.052 0.000 0.985 37 V HN 1.065 nan 8.190 nan 0.000 0.443 38 N N 3.871 122.591 118.700 0.033 0.000 2.725 38 N HA -0.173 4.568 4.740 0.000 0.000 0.251 38 N C 1.062 176.589 175.510 0.029 0.000 1.031 38 N CA 0.617 53.685 53.050 0.029 0.000 0.720 38 N CB -1.196 37.308 38.487 0.029 0.000 0.930 38 N HN 1.944 nan 8.380 nan 0.000 0.543 39 G N -1.967 106.847 108.800 0.024 0.000 2.166 39 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 39 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 39 G C 0.024 174.932 174.900 0.013 0.000 0.986 39 G CA 0.492 45.601 45.100 0.015 0.000 0.683 39 G HN 0.491 nan 8.290 nan 0.000 0.527 40 V N 2.065 122.001 119.914 0.037 0.000 2.444 40 V HA 0.544 4.665 4.120 0.000 0.000 0.294 40 V C -1.765 174.376 176.094 0.078 0.000 1.022 40 V CA -1.741 60.596 62.300 0.063 0.000 0.850 40 V CB 2.292 34.188 31.823 0.121 0.000 0.992 40 V HN 0.178 nan 8.190 nan 0.000 0.426 41 P HA 0.249 nan 4.420 nan 0.000 0.276 41 P C -0.275 177.136 177.300 0.184 0.000 1.230 41 P CA 0.120 63.274 63.100 0.090 0.000 0.776 41 P CB 1.162 32.875 31.700 0.022 0.000 0.888 42 T N 0.268 114.933 114.554 0.186 0.000 2.952 42 T HA 0.584 4.934 4.350 0.000 0.000 0.286 42 T C 0.160 175.060 174.700 0.332 0.000 1.024 42 T CA -0.735 61.513 62.100 0.246 0.000 1.029 42 T CB 0.953 69.959 68.868 0.229 0.000 1.094 42 T HN 0.528 nan 8.240 nan 0.000 0.515 43 W N 1.258 122.593 121.300 0.058 0.000 2.116 43 W HA 0.482 5.143 4.660 0.000 0.000 0.374 43 W C 0.329 176.860 176.519 0.020 0.000 1.445 43 W CA -1.422 55.945 57.345 0.037 0.000 1.582 43 W CB -1.291 28.177 29.460 0.013 0.000 1.263 43 W HN 0.890 nan 8.180 nan 0.000 0.683 44 N N -0.087 118.449 118.700 -0.272 0.000 2.725 44 N HA -0.244 4.497 4.740 0.000 0.000 0.249 44 N C -1.135 174.277 175.510 -0.164 0.000 1.103 44 N CA 1.267 54.057 53.050 -0.432 0.000 0.707 44 N CB -1.306 36.710 38.487 -0.785 0.000 1.043 44 N HN 0.714 nan 8.380 nan 0.000 0.553 45 S N -0.886 114.785 115.700 -0.048 0.000 2.532 45 S HA 0.832 5.303 4.470 0.000 0.000 0.301 45 S C -0.632 173.955 174.600 -0.021 0.000 1.083 45 S CA 0.190 58.385 58.200 -0.009 0.000 1.025 45 S CB 1.537 64.770 63.200 0.055 0.000 1.056 45 S HN 0.244 nan 8.310 nan 0.000 0.494 46 T N 2.385 116.923 114.554 -0.028 0.000 3.041 46 T HA 0.730 5.080 4.350 0.000 0.000 0.321 46 T C -0.436 174.243 174.700 -0.034 0.000 1.184 46 T CA -0.686 61.391 62.100 -0.040 0.000 1.050 46 T CB 1.542 70.381 68.868 -0.048 0.000 1.159 46 T HN 0.992 nan 8.240 nan 0.000 0.469 47 G N 1.720 110.495 108.800 -0.042 0.000 2.720 47 G HA2 0.736 4.697 3.960 0.000 0.000 0.295 47 G HA3 0.736 4.697 3.960 0.000 0.000 0.295 47 G C -1.728 173.151 174.900 -0.035 0.000 1.437 47 G CA -0.903 44.177 45.100 -0.034 0.000 0.886 47 G HN 0.651 nan 8.290 nan 0.000 0.509 48 R N -0.691 119.800 120.500 -0.014 0.000 2.836 48 R HA 0.859 5.199 4.340 0.000 0.000 0.269 48 R C -0.960 175.361 176.300 0.035 0.000 1.010 48 R CA -0.869 55.249 56.100 0.030 0.000 0.930 48 R CB 2.622 32.959 30.300 0.062 0.000 1.218 48 R HN 0.914 nan 8.270 nan 0.000 0.473 49 A N 1.956 124.826 122.820 0.083 0.000 2.442 49 A HA 0.534 4.854 4.320 0.000 0.000 0.284 49 A C -1.561 176.084 177.584 0.101 0.000 1.058 49 A CA -0.635 51.437 52.037 0.057 0.000 0.738 49 A CB 0.965 19.957 19.000 -0.012 0.000 1.242 49 A HN 0.288 nan 8.150 nan 0.000 0.421 50 L N 1.680 122.948 121.223 0.075 0.000 2.334 50 L HA 0.442 4.783 4.340 0.000 0.000 0.273 50 L C -0.163 176.785 176.870 0.130 0.000 1.013 50 L CA -0.707 54.164 54.840 0.051 0.000 0.816 50 L CB 1.047 43.086 42.059 -0.034 0.000 1.278 50 L HN 0.774 nan 8.230 nan 0.000 0.431 51 Y N 1.253 121.568 120.300 0.026 0.000 2.442 51 Y HA 0.252 4.803 4.550 0.000 0.000 0.330 51 Y C 1.266 177.072 175.900 -0.157 0.000 1.129 51 Y CA 0.102 58.118 58.100 -0.140 0.000 1.365 51 Y CB 1.283 39.482 38.460 -0.435 0.000 1.233 51 Y HN 0.774 nan 8.280 nan 0.000 0.529 52 A N 5.896 128.336 122.820 -0.633 0.000 1.948 52 A HA -0.141 4.179 4.320 0.000 0.000 0.220 52 A C 0.938 178.216 177.584 -0.511 0.000 1.177 52 A CA 1.326 53.068 52.037 -0.492 0.000 0.636 52 A CB -0.475 18.286 19.000 -0.398 0.000 0.815 52 A HN 0.735 nan 8.150 nan 0.000 0.449 53 K N 0.312 120.213 120.400 -0.833 0.000 2.110 53 K HA 0.419 4.739 4.320 0.000 0.000 0.263 53 K C -2.772 173.750 176.600 -0.131 0.000 0.975 53 K CA -2.156 53.902 56.287 -0.382 0.000 0.895 53 K CB 0.945 33.286 32.500 -0.265 0.000 1.060 53 K HN 0.150 nan 8.250 nan 0.000 0.448 54 P HA 0.111 nan 4.420 nan 0.000 0.281 54 P C -1.007 176.309 177.300 0.026 0.000 1.249 54 P CA -0.511 62.571 63.100 -0.030 0.000 0.810 54 P CB 1.379 33.047 31.700 -0.053 0.000 1.008 55 V N 2.253 122.179 119.914 0.019 0.000 2.715 55 V HA 0.323 4.444 4.120 0.000 0.000 0.310 55 V C -0.485 175.636 176.094 0.046 0.000 1.054 55 V CA -0.840 61.493 62.300 0.056 0.000 0.928 55 V CB 1.668 33.520 31.823 0.050 0.000 1.007 55 V HN 0.526 nan 8.190 nan 0.000 0.437 56 Q N 2.946 122.787 119.800 0.068 0.000 2.349 56 Q HA 0.356 4.696 4.340 0.000 0.000 0.254 56 Q C 0.558 176.634 176.000 0.127 0.000 0.980 56 Q CA -0.180 55.654 55.803 0.052 0.000 0.924 56 Q CB 1.741 30.493 28.738 0.024 0.000 1.209 56 Q HN 0.942 nan 8.270 nan 0.000 0.445 57 V N 2.667 122.683 119.914 0.170 0.000 3.052 57 V HA 0.247 4.367 4.120 0.000 0.000 0.254 57 V C 0.230 176.577 176.094 0.422 0.000 1.100 57 V CA 0.062 62.538 62.300 0.294 0.000 1.112 57 V CB -0.474 31.532 31.823 0.304 0.000 0.738 57 V HN 0.696 nan 8.190 nan 0.000 0.469 58 W N -0.575 120.781 121.300 0.095 0.000 3.146 58 W HA 0.684 5.344 4.660 0.000 0.000 0.319 58 W C -2.439 174.119 176.519 0.066 0.000 1.258 58 W CA -1.290 56.108 57.345 0.089 0.000 1.189 58 W CB 1.353 30.867 29.460 0.090 0.000 1.412 58 W HN 0.027 nan 8.180 nan 0.000 0.567 59 D N 1.098 121.603 120.400 0.175 0.000 2.425 59 D HA 0.296 4.936 4.640 0.000 0.000 0.240 59 D C 1.215 177.540 176.300 0.041 0.000 1.080 59 D CA -0.152 53.832 54.000 -0.026 0.000 0.836 59 D CB 2.098 42.923 40.800 0.042 0.000 1.125 59 D HN 0.373 nan 8.370 nan 0.000 0.525 60 S N 1.663 117.243 115.700 -0.200 0.000 2.447 60 S HA -0.133 4.337 4.470 0.000 0.000 0.233 60 S C 1.526 176.165 174.600 0.064 0.000 1.006 60 S CA 1.044 59.233 58.200 -0.018 0.000 0.957 60 S CB -0.161 62.941 63.200 -0.163 0.000 0.773 60 S HN 0.459 nan 8.310 nan 0.000 0.507 61 T N 2.358 116.924 114.554 0.020 0.000 2.809 61 T HA -0.039 4.311 4.350 0.000 0.000 0.260 61 T C 2.208 176.944 174.700 0.060 0.000 1.039 61 T CA 1.902 64.022 62.100 0.033 0.000 1.141 61 T CB -0.729 68.145 68.868 0.010 0.000 0.869 61 T HN 0.844 nan 8.240 nan 0.000 0.437 62 T N -1.399 113.199 114.554 0.073 0.000 3.057 62 T HA 0.367 4.717 4.350 0.000 0.000 0.254 62 T C 1.887 176.655 174.700 0.115 0.000 1.094 62 T CA 1.021 63.170 62.100 0.082 0.000 1.088 62 T CB -0.094 68.819 68.868 0.074 0.000 0.934 62 T HN 0.524 nan 8.240 nan 0.000 0.497 63 G N 1.511 110.416 108.800 0.174 0.000 2.179 63 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 63 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 63 G C -0.064 174.966 174.900 0.218 0.000 0.977 63 G CA 0.046 45.279 45.100 0.221 0.000 0.641 63 G HN 0.701 nan 8.290 nan 0.000 0.533 64 N N -0.346 118.472 118.700 0.197 0.000 2.508 64 N HA 0.444 5.185 4.740 0.000 0.000 0.264 64 N C -0.012 175.652 175.510 0.257 0.000 1.216 64 N CA 0.024 53.181 53.050 0.180 0.000 0.943 64 N CB 1.407 39.976 38.487 0.136 0.000 1.113 64 N HN 0.130 nan 8.380 nan 0.000 0.447 65 V N 0.931 120.977 119.914 0.220 0.000 2.815 65 V HA 0.627 4.747 4.120 0.000 0.000 0.314 65 V C 0.190 176.444 176.094 0.267 0.000 1.064 65 V CA -0.931 61.538 62.300 0.281 0.000 0.952 65 V CB 1.617 33.578 31.823 0.229 0.000 1.020 65 V HN 0.765 nan 8.190 nan 0.000 0.439 66 A N 2.437 125.454 122.820 0.328 0.000 2.304 66 A HA 0.744 5.064 4.320 0.000 0.000 0.271 66 A C 0.213 178.029 177.584 0.387 0.000 1.091 66 A CA -0.215 52.012 52.037 0.316 0.000 0.812 66 A CB 0.583 19.781 19.000 0.330 0.000 1.056 66 A HN 0.760 nan 8.150 nan 0.000 0.489 67 S N -0.301 115.568 115.700 0.281 0.000 2.537 67 S HA 0.823 5.293 4.470 0.000 0.000 0.301 67 S C -0.838 173.912 174.600 0.251 0.000 1.092 67 S CA -0.288 58.037 58.200 0.207 0.000 1.048 67 S CB 0.938 64.162 63.200 0.040 0.000 1.053 67 S HN 0.899 nan 8.310 nan 0.000 0.501 68 F N -0.252 119.755 119.950 0.096 0.000 2.686 68 F HA 0.807 5.334 4.527 0.000 0.000 0.311 68 F C -1.038 174.668 175.800 -0.157 0.000 1.128 68 F CA -0.929 57.004 58.000 -0.113 0.000 0.946 68 F CB 1.338 40.242 39.000 -0.159 0.000 1.336 68 F HN 0.535 nan 8.300 nan 0.000 0.457 69 E N 0.818 120.969 120.200 -0.083 0.000 2.304 69 E HA 0.496 4.846 4.350 0.000 0.000 0.277 69 E C -1.978 174.537 176.600 -0.142 0.000 0.898 69 E CA -0.607 55.715 56.400 -0.130 0.000 0.764 69 E CB 2.438 32.038 29.700 -0.168 0.000 1.216 69 E HN 0.926 nan 8.360 nan 0.000 0.419 70 T N 3.254 117.812 114.554 0.007 0.000 2.916 70 T HA 0.609 4.960 4.350 0.000 0.000 0.298 70 T C -1.353 173.437 174.700 0.150 0.000 1.031 70 T CA -0.552 61.620 62.100 0.121 0.000 0.993 70 T CB 0.923 69.987 68.868 0.326 0.000 1.045 70 T HN 0.465 nan 8.240 nan 0.000 0.454 71 R N 2.682 123.327 120.500 0.241 0.000 2.628 71 R HA 0.799 5.139 4.340 0.000 0.000 0.288 71 R C -1.242 175.318 176.300 0.433 0.000 0.980 71 R CA -0.713 55.472 56.100 0.142 0.000 0.891 71 R CB 1.636 31.959 30.300 0.039 0.000 1.188 71 R HN 0.638 nan 8.270 nan 0.000 0.450 72 F N -2.022 118.073 119.950 0.241 0.000 2.686 72 F HA 0.692 5.219 4.527 0.000 0.000 0.311 72 F C -1.108 174.776 175.800 0.140 0.000 1.128 72 F CA -1.037 57.141 58.000 0.297 0.000 0.946 72 F CB 1.718 40.967 39.000 0.415 0.000 1.336 72 F HN 0.213 nan 8.300 nan 0.000 0.457 73 S N 1.292 117.191 115.700 0.333 0.000 2.500 73 S HA 0.825 5.295 4.470 0.000 0.000 0.301 73 S C -1.294 173.436 174.600 0.216 0.000 1.092 73 S CA -0.612 57.644 58.200 0.092 0.000 1.030 73 S CB 1.503 64.726 63.200 0.039 0.000 1.031 73 S HN 0.735 nan 8.310 nan 0.000 0.483 74 F N -0.297 119.670 119.950 0.028 0.000 2.650 74 F HA 0.913 5.440 4.527 0.001 0.000 0.320 74 F C -0.488 175.310 175.800 -0.003 0.000 1.091 74 F CA -1.060 56.941 58.000 0.001 0.000 0.962 74 F CB 1.356 40.340 39.000 -0.027 0.000 1.363 74 F HN 0.446 nan 8.300 nan 0.000 0.482 75 S N 1.196 117.100 115.700 0.340 0.000 2.572 75 S HA 0.750 5.220 4.470 0.000 0.000 0.274 75 S C -1.577 173.171 174.600 0.247 0.000 1.150 75 S CA -0.547 57.782 58.200 0.215 0.000 0.944 75 S CB 0.860 64.116 63.200 0.093 0.000 1.071 75 S HN 0.679 nan 8.310 nan 0.000 0.479 76 I N 4.344 125.058 120.570 0.240 0.000 2.411 76 I HA 0.475 4.646 4.170 0.000 0.000 0.284 76 I C 0.065 176.204 176.117 0.036 0.000 1.012 76 I CA -0.556 60.805 61.300 0.101 0.000 1.119 76 I CB 1.624 39.729 38.000 0.175 0.000 1.261 76 I HN 0.449 nan 8.210 nan 0.000 0.448 77 R N 5.816 126.289 120.500 -0.046 0.000 2.255 77 R HA 0.411 4.751 4.340 0.000 0.000 0.326 77 R C -0.815 175.412 176.300 -0.120 0.000 0.986 77 R CA -0.499 55.561 56.100 -0.067 0.000 0.847 77 R CB 1.090 31.345 30.300 -0.075 0.000 1.111 77 R HN 0.578 nan 8.270 nan 0.000 0.452 78 Q N 5.340 125.076 119.800 -0.108 0.000 2.506 78 Q HA 0.219 4.559 4.340 0.000 0.000 0.242 78 Q C -1.896 173.976 176.000 -0.214 0.000 1.060 78 Q CA -1.835 53.887 55.803 -0.136 0.000 0.826 78 Q CB 1.955 30.666 28.738 -0.046 0.000 1.169 78 Q HN 0.483 nan 8.270 nan 0.000 0.521 79 P HA -0.068 nan 4.420 nan 0.000 0.222 79 P C -0.522 176.500 177.300 -0.464 0.000 1.153 79 P CA 0.881 63.635 63.100 -0.577 0.000 0.798 79 P CB 0.357 31.456 31.700 -1.002 0.000 0.796 80 F N 0.217 120.158 119.950 -0.014 0.000 2.363 80 F HA 0.340 4.867 4.527 0.000 0.000 0.366 80 F C -1.313 174.476 175.800 -0.018 0.000 1.083 80 F CA -3.290 54.694 58.000 -0.026 0.000 1.176 80 F CB 0.204 39.178 39.000 -0.044 0.000 1.432 80 F HN -0.089 nan 8.300 nan 0.000 0.482 81 P HA -0.186 nan 4.420 nan 0.000 0.216 81 P C 0.631 177.974 177.300 0.072 0.000 1.153 81 P CA 1.415 64.556 63.100 0.069 0.000 0.858 81 P CB 0.165 31.891 31.700 0.043 0.000 0.789 82 R N 0.806 121.343 120.500 0.061 0.000 2.604 82 R HA 0.421 4.761 4.340 0.000 0.000 0.287 82 R C -1.852 174.425 176.300 -0.039 0.000 0.970 82 R CA -1.645 54.466 56.100 0.017 0.000 0.946 82 R CB -0.914 29.390 30.300 0.006 0.000 1.127 82 R HN 0.165 nan 8.270 nan 0.000 0.473 83 P HA 0.020 nan 4.420 nan 0.000 0.230 83 P C -0.613 176.672 177.300 -0.025 0.000 1.168 83 P CA 0.947 63.973 63.100 -0.123 0.000 0.793 83 P CB 0.178 31.749 31.700 -0.215 0.000 0.851 84 H N -3.240 115.908 119.070 0.131 0.000 3.163 84 H HA 0.332 4.889 4.556 0.000 0.000 0.298 84 H C -3.447 172.012 175.328 0.219 0.000 1.187 84 H CA -1.880 54.278 56.048 0.183 0.000 1.525 84 H CB -0.061 29.862 29.762 0.268 0.000 2.172 84 H HN -0.187 nan 8.280 nan 0.000 0.397 85 P HA 0.502 nan 4.420 nan 0.000 0.272 85 P C -0.690 176.805 177.300 0.325 0.000 1.230 85 P CA 0.102 63.351 63.100 0.248 0.000 0.788 85 P CB 1.056 32.852 31.700 0.161 0.000 0.949 86 A N 1.104 124.076 122.820 0.254 0.000 2.608 86 A HA 0.425 4.745 4.320 0.000 0.000 0.292 86 A C -0.306 177.436 177.584 0.264 0.000 1.066 86 A CA -0.382 51.794 52.037 0.231 0.000 0.676 86 A CB 0.827 19.818 19.000 -0.016 0.000 1.277 86 A HN 0.443 nan 8.150 nan 0.000 0.413 87 D N -0.384 120.180 120.400 0.274 0.000 2.470 87 D HA 0.416 5.056 4.640 0.000 0.000 0.238 87 D C 0.826 177.391 176.300 0.442 0.000 1.054 87 D CA 1.672 55.819 54.000 0.245 0.000 0.896 87 D CB 1.421 42.248 40.800 0.045 0.000 1.118 87 D HN 1.369 nan 8.370 nan 0.000 0.497 88 G N 0.670 109.744 108.800 0.457 0.000 2.359 88 G HA2 0.286 4.246 3.960 0.000 0.000 0.303 88 G HA3 0.286 4.246 3.960 0.000 0.000 0.303 88 G C -1.954 172.978 174.900 0.054 0.000 1.293 88 G CA -0.481 44.870 45.100 0.419 0.000 0.964 88 G HN 0.168 nan 8.290 nan 0.000 0.531 89 L N -1.694 119.516 121.223 -0.022 0.000 2.350 89 L HA 1.014 5.354 4.340 0.000 0.000 0.260 89 L C 0.046 176.815 176.870 -0.168 0.000 1.015 89 L CA -1.151 53.604 54.840 -0.141 0.000 0.821 89 L CB 1.876 43.890 42.059 -0.076 0.000 1.370 89 L HN 1.961 nan 8.230 nan 0.000 0.416 90 V N -1.174 118.669 119.914 -0.117 0.000 3.114 90 V HA 0.712 4.832 4.120 0.000 0.000 0.308 90 V C -1.311 174.872 176.094 0.148 0.000 1.168 90 V CA -0.624 61.654 62.300 -0.035 0.000 1.015 90 V CB 1.840 33.495 31.823 -0.280 0.000 1.050 90 V HN 1.018 nan 8.190 nan 0.000 0.433 91 F N 4.847 124.831 119.950 0.058 0.000 2.458 91 F HA 0.924 5.452 4.527 0.000 0.000 0.336 91 F C -0.982 174.862 175.800 0.073 0.000 1.114 91 F CA -1.303 56.592 58.000 -0.174 0.000 0.987 91 F CB 1.619 40.509 39.000 -0.184 0.000 1.130 91 F HN 0.781 nan 8.300 nan 0.000 0.458 92 F N 4.968 124.280 119.950 -1.063 0.000 2.664 92 F HA 0.837 5.365 4.527 0.000 0.000 0.317 92 F C -1.979 173.402 175.800 -0.699 0.000 1.108 92 F CA -2.266 55.354 58.000 -0.632 0.000 0.957 92 F CB 1.127 39.926 39.000 -0.335 0.000 1.365 92 F HN 0.294 nan 8.300 nan 0.000 0.475 93 I N 1.824 122.195 120.570 -0.332 0.000 2.499 93 I HA 0.788 4.958 4.170 0.000 0.000 0.288 93 I C -0.617 175.498 176.117 -0.003 0.000 1.048 93 I CA -0.908 60.198 61.300 -0.322 0.000 1.062 93 I CB 1.560 39.476 38.000 -0.141 0.000 1.238 93 I HN 1.048 nan 8.210 nan 0.000 0.426 94 A N 6.924 129.698 122.820 -0.076 0.000 2.593 94 A HA 0.930 5.250 4.320 0.000 0.000 0.290 94 A C -2.980 174.582 177.584 -0.037 0.000 1.126 94 A CA -1.668 50.420 52.037 0.085 0.000 0.695 94 A CB 1.678 20.805 19.000 0.212 0.000 1.290 94 A HN 0.371 nan 8.150 nan 0.000 0.414 95 P HA 0.262 nan 4.420 nan 0.000 0.270 95 P C -2.512 174.712 177.300 -0.127 0.000 1.223 95 P CA -0.726 62.337 63.100 -0.061 0.000 0.785 95 P CB -0.120 31.553 31.700 -0.045 0.000 0.923 96 P HA 0.024 nan 4.420 nan 0.000 0.274 96 P C -0.506 176.722 177.300 -0.121 0.000 1.237 96 P CA -0.034 62.998 63.100 -0.112 0.000 0.793 96 P CB 0.170 31.817 31.700 -0.088 0.000 0.977 97 N N -2.338 116.293 118.700 -0.115 0.000 2.754 97 N HA -0.122 4.618 4.740 0.000 0.000 0.248 97 N C 0.064 175.497 175.510 -0.128 0.000 1.093 97 N CA 0.402 53.391 53.050 -0.102 0.000 0.699 97 N CB -1.694 36.746 38.487 -0.078 0.000 1.016 97 N HN 0.682 nan 8.380 nan 0.000 0.552 98 T N -2.893 111.545 114.554 -0.193 0.000 2.881 98 T HA 0.446 4.797 4.350 0.000 0.000 0.278 98 T C 0.015 174.654 174.700 -0.102 0.000 0.982 98 T CA -0.572 61.362 62.100 -0.276 0.000 0.989 98 T CB 2.212 70.614 68.868 -0.777 0.000 1.058 98 T HN -0.031 nan 8.240 nan 0.000 0.529 99 Q N 0.608 120.406 119.800 -0.002 0.000 2.351 99 Q HA 0.403 4.743 4.340 0.000 0.000 0.273 99 Q C -0.352 175.695 176.000 0.079 0.000 1.077 99 Q CA -0.596 55.227 55.803 0.033 0.000 0.843 99 Q CB 1.887 30.640 28.738 0.025 0.000 1.367 99 Q HN 0.872 nan 8.270 nan 0.000 0.449 100 T N 1.134 115.704 114.554 0.027 0.000 2.905 100 T HA 0.213 4.564 4.350 0.000 0.000 0.299 100 T C 0.630 175.323 174.700 -0.012 0.000 1.024 100 T CA 0.369 62.470 62.100 0.001 0.000 1.151 100 T CB 0.316 69.169 68.868 -0.024 0.000 0.987 100 T HN 0.638 nan 8.240 nan 0.000 0.535 101 G N 1.805 110.577 108.800 -0.046 0.000 2.531 101 G HA2 0.408 4.368 3.960 0.000 0.000 0.253 101 G HA3 0.408 4.368 3.960 0.000 0.000 0.253 101 G C -0.108 174.733 174.900 -0.099 0.000 1.439 101 G CA -0.592 44.437 45.100 -0.119 0.000 1.056 101 G HN 0.686 nan 8.290 nan 0.000 0.555 102 E N -1.179 118.951 120.200 -0.118 0.000 2.404 102 E HA 0.433 4.783 4.350 0.000 0.000 0.261 102 E C 0.972 177.605 176.600 0.055 0.000 1.074 102 E CA 0.714 57.097 56.400 -0.028 0.000 0.917 102 E CB 0.735 30.417 29.700 -0.031 0.000 0.965 102 E HN 0.499 nan 8.360 nan 0.000 0.433 103 G N 1.580 110.400 108.800 0.033 0.000 2.783 103 G HA2 0.483 4.443 3.960 0.000 0.000 0.182 103 G HA3 0.483 4.443 3.960 0.000 0.000 0.182 103 G C 0.595 175.484 174.900 -0.019 0.000 1.516 103 G CA -0.076 45.020 45.100 -0.007 0.000 1.079 103 G HN 0.928 nan 8.290 nan 0.000 0.573 104 G N -0.775 107.966 108.800 -0.098 0.000 2.596 104 G HA2 0.037 3.997 3.960 0.000 0.000 0.295 104 G HA3 0.037 3.997 3.960 0.000 0.000 0.295 104 G C 1.406 176.119 174.900 -0.313 0.000 1.240 104 G CA 0.936 45.927 45.100 -0.182 0.000 0.985 104 G HN 1.769 nan 8.290 nan 0.000 0.555 105 G N -1.354 107.205 108.800 -0.401 0.000 2.708 105 G HA2 0.190 4.151 3.960 0.000 0.000 0.210 105 G HA3 0.190 4.151 3.960 0.000 0.000 0.210 105 G C 1.091 175.504 174.900 -0.810 0.000 1.141 105 G CA 1.545 46.314 45.100 -0.551 0.000 0.788 105 G HN 0.569 nan 8.290 nan 0.000 0.531 106 Y N -1.237 118.857 120.300 -0.343 0.000 2.457 106 Y HA 0.310 4.860 4.550 0.000 0.000 0.263 106 Y C 1.090 176.861 175.900 -0.215 0.000 1.164 106 Y CA -1.758 56.198 58.100 -0.240 0.000 1.274 106 Y CB -0.171 38.272 38.460 -0.028 0.000 1.097 106 Y HN 0.161 nan 8.280 nan 0.000 0.523 107 F N -0.751 119.225 119.950 0.044 0.000 2.993 107 F HA -0.329 4.199 4.527 0.000 0.000 0.323 107 F C 1.745 177.454 175.800 -0.150 0.000 0.708 107 F CA 1.143 59.096 58.000 -0.079 0.000 1.007 107 F CB -1.750 37.184 39.000 -0.111 0.000 1.432 107 F HN 0.167 nan 8.300 nan 0.000 0.336 108 G N 0.038 108.844 108.800 0.011 0.000 2.157 108 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 108 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 108 G C 0.738 175.523 174.900 -0.191 0.000 0.979 108 G CA 0.402 45.454 45.100 -0.079 0.000 0.650 108 G HN 0.987 nan 8.290 nan 0.000 0.529 109 I N -3.897 116.521 120.570 -0.254 0.000 4.139 109 I HA 0.528 4.699 4.170 0.000 0.000 0.320 109 I C 0.830 176.716 176.117 -0.385 0.000 1.290 109 I CA -0.494 60.529 61.300 -0.461 0.000 1.253 109 I CB 0.347 37.796 38.000 -0.918 0.000 1.122 109 I HN 0.049 nan 8.210 nan 0.000 0.421 110 Y N 3.475 123.559 120.300 -0.360 0.000 2.330 110 Y HA 0.446 4.996 4.550 0.000 0.000 0.336 110 Y C -0.438 175.209 175.900 -0.421 0.000 1.036 110 Y CA -1.323 56.571 58.100 -0.342 0.000 1.125 110 Y CB 0.923 39.263 38.460 -0.200 0.000 1.194 110 Y HN 0.121 nan 8.280 nan 0.000 0.469 111 N N 7.708 125.735 118.700 -1.122 0.000 2.573 111 N HA 0.292 5.032 4.740 0.000 0.000 0.262 111 N C -2.489 172.416 175.510 -1.007 0.000 1.029 111 N CA -2.010 50.530 53.050 -0.850 0.000 0.882 111 N CB 1.800 39.960 38.487 -0.544 0.000 1.204 111 N HN 0.355 nan 8.380 nan 0.000 0.519 112 P HA -0.139 nan 4.420 nan 0.000 0.218 112 P C 1.781 178.880 177.300 -0.336 0.000 1.148 112 P CA 1.066 63.827 63.100 -0.565 0.000 0.822 112 P CB 0.215 31.729 31.700 -0.310 0.000 0.784 113 L N -1.141 119.910 121.223 -0.287 0.000 2.131 113 L HA 0.008 4.348 4.340 0.000 0.000 0.210 113 L C 1.316 178.090 176.870 -0.161 0.000 1.092 113 L CA 2.288 57.020 54.840 -0.180 0.000 0.759 113 L CB -1.755 nan 42.059 nan 0.000 0.903 113 L HN 0.265 nan 8.230 nan 0.000 0.435 114 S N -2.236 113.337 115.700 -0.211 0.000 2.548 114 S HA 0.511 4.981 4.470 0.000 0.000 0.168 114 S C -3.187 171.286 174.600 -0.212 0.000 1.068 114 S CA -1.024 57.087 58.200 -0.149 0.000 1.129 114 S CB 0.298 63.456 63.200 -0.071 0.000 1.435 114 S HN 0.257 nan 8.310 nan 0.000 0.410 115 P HA 0.341 nan 4.420 nan 0.000 0.268 115 P C -0.875 176.356 177.300 -0.114 0.000 1.205 115 P CA -0.052 62.846 63.100 -0.337 0.000 0.771 115 P CB 0.001 31.572 31.700 -0.215 0.000 0.858 116 Y N 1.691 122.016 120.300 0.041 0.000 2.499 116 Y HA 0.710 5.260 4.550 0.000 0.000 0.347 116 Y C -2.701 173.297 175.900 0.162 0.000 0.987 116 Y CA -3.969 54.182 58.100 0.084 0.000 1.044 116 Y CB -0.236 38.271 38.460 0.079 0.000 1.245 116 Y HN 0.241 nan 8.280 nan 0.000 0.461 117 P HA 0.265 nan 4.420 nan 0.000 0.269 117 P C -1.060 176.460 177.300 0.367 0.000 1.215 117 P CA 0.378 63.587 63.100 0.181 0.000 0.780 117 P CB 0.762 32.531 31.700 0.115 0.000 0.898 118 F N -1.108 118.964 119.950 0.203 0.000 2.725 118 F HA 0.541 5.068 4.527 0.001 0.000 0.309 118 F C -2.199 173.691 175.800 0.149 0.000 1.132 118 F CA -1.371 56.757 58.000 0.213 0.000 0.957 118 F CB 0.467 39.661 39.000 0.324 0.000 1.286 118 F HN 0.064 nan 8.300 nan 0.000 0.440 119 V N 2.164 122.338 119.914 0.432 0.000 2.487 119 V HA 0.960 5.080 4.120 0.000 0.000 0.298 119 V C -0.368 175.973 176.094 0.411 0.000 1.028 119 V CA -0.169 62.321 62.300 0.317 0.000 0.860 119 V CB 1.084 33.015 31.823 0.180 0.000 0.991 119 V HN 1.363 nan 8.190 nan 0.000 0.427 120 A N 4.041 127.107 122.820 0.410 0.000 2.572 120 A HA 0.896 5.217 4.320 0.000 0.000 0.295 120 A C -1.417 176.312 177.584 0.243 0.000 1.072 120 A CA -0.574 51.651 52.037 0.315 0.000 0.691 120 A CB 2.189 21.341 19.000 0.254 0.000 1.291 120 A HN 0.622 nan 8.150 nan 0.000 0.404 121 V N 2.437 122.491 119.914 0.233 0.000 2.357 121 V HA 0.425 4.545 4.120 0.000 0.000 0.284 121 V C -0.005 176.017 176.094 -0.121 0.000 1.018 121 V CA -0.343 62.013 62.300 0.093 0.000 0.841 121 V CB 1.074 33.014 31.823 0.195 0.000 0.991 121 V HN 1.008 nan 8.190 nan 0.000 0.437 122 E N 4.097 124.135 120.200 -0.269 0.000 2.222 122 E HA 0.652 5.002 4.350 0.000 0.000 0.272 122 E C -1.559 174.682 176.600 -0.597 0.000 0.982 122 E CA -0.727 55.426 56.400 -0.412 0.000 0.842 122 E CB 1.739 31.232 29.700 -0.344 0.000 1.144 122 E HN 0.419 nan 8.360 nan 0.000 0.397 123 F N 1.403 121.297 119.950 -0.094 0.000 2.564 123 F HA 0.222 4.750 4.527 0.001 0.000 0.368 123 F C -0.296 175.546 175.800 0.070 0.000 1.127 123 F CA -0.934 57.121 58.000 0.091 0.000 1.170 123 F CB 1.120 40.098 39.000 -0.036 0.000 1.397 123 F HN 0.429 nan 8.300 nan 0.000 0.493 124 D N 1.368 121.835 120.400 0.112 0.000 2.312 124 D HA 0.164 4.805 4.640 0.000 0.000 0.252 124 D C 1.014 177.300 176.300 -0.024 0.000 1.150 124 D CA 0.263 54.305 54.000 0.070 0.000 0.870 124 D CB 1.548 42.259 40.800 -0.148 0.000 1.153 124 D HN 0.560 nan 8.370 nan 0.000 0.457 125 T N 0.628 115.274 114.554 0.153 0.000 2.985 125 T HA 0.162 4.512 4.350 0.000 0.000 0.254 125 T C 0.451 175.231 174.700 0.133 0.000 1.021 125 T CA -0.384 61.782 62.100 0.111 0.000 0.957 125 T CB 0.105 69.096 68.868 0.205 0.000 1.047 125 T HN 0.232 nan 8.240 nan 0.000 0.511 126 F N 2.421 122.375 119.950 0.007 0.000 2.495 126 F HA 0.630 5.158 4.527 0.000 0.000 0.327 126 F C -0.062 175.668 175.800 -0.116 0.000 1.103 126 F CA -1.882 56.089 58.000 -0.048 0.000 0.949 126 F CB 1.707 40.679 39.000 -0.047 0.000 1.142 126 F HN -0.143 nan 8.300 nan 0.000 0.457 127 R N 5.177 125.065 120.500 -1.021 0.000 2.235 127 R HA 0.326 4.667 4.340 0.000 0.000 0.338 127 R C -0.886 174.869 176.300 -0.907 0.000 1.087 127 R CA -0.260 55.400 56.100 -0.733 0.000 0.948 127 R CB -0.197 29.791 30.300 -0.520 0.000 1.099 127 R HN 0.810 nan 8.270 nan 0.000 0.483 128 N N 0.409 118.681 118.700 -0.714 0.000 2.364 128 N HA 0.035 4.776 4.740 0.000 0.000 0.264 128 N C 1.179 176.206 175.510 -0.805 0.000 1.263 128 N CA 0.042 52.552 53.050 -0.901 0.000 0.959 128 N CB 0.788 38.188 38.487 -1.812 0.000 1.204 128 N HN 0.557 nan 8.380 nan 0.000 0.550 129 T N -2.684 111.457 114.554 -0.690 0.000 2.803 129 T HA -0.179 4.171 4.350 0.000 0.000 0.269 129 T C 1.204 175.800 174.700 -0.174 0.000 1.052 129 T CA 1.243 63.155 62.100 -0.313 0.000 1.136 129 T CB -0.493 68.300 68.868 -0.124 0.000 0.864 129 T HN 0.798 nan 8.240 nan 0.000 0.467 130 W N 1.286 122.564 121.300 -0.037 0.000 3.290 130 W HA 0.542 5.202 4.660 0.000 0.000 0.287 130 W C -0.690 175.817 176.519 -0.020 0.000 1.288 130 W CA -1.349 55.980 57.345 -0.027 0.000 1.725 130 W CB -0.229 29.216 29.460 -0.024 0.000 1.103 130 W HN -0.087 nan 8.180 nan 0.000 0.670 131 D N 2.035 122.364 120.400 -0.118 0.000 2.272 131 D HA 0.337 4.977 4.640 0.000 0.000 0.247 131 D C -2.028 174.257 176.300 -0.025 0.000 0.990 131 D CA -1.656 52.355 54.000 0.017 0.000 0.931 131 D CB 1.930 42.750 40.800 0.034 0.000 1.195 131 D HN -0.163 nan 8.370 nan 0.000 0.477 132 P HA 0.152 nan 4.420 nan 0.000 0.301 132 P C -0.478 176.838 177.300 0.027 0.000 1.309 132 P CA -0.622 62.451 63.100 -0.046 0.000 0.782 132 P CB 0.942 32.572 31.700 -0.117 0.000 1.282 133 Q N 0.062 119.872 119.800 0.016 0.000 2.326 133 Q HA 0.075 4.415 4.340 0.000 0.000 0.314 133 Q C -0.353 175.714 176.000 0.112 0.000 1.091 133 Q CA 0.221 56.035 55.803 0.020 0.000 0.974 133 Q CB -0.121 28.618 28.738 0.002 0.000 1.220 133 Q HN 0.288 nan 8.270 nan 0.000 0.398 134 I N 1.079 121.650 120.570 0.002 0.000 2.863 134 I HA 0.645 4.815 4.170 0.000 0.000 0.311 134 I C -2.529 173.482 176.117 -0.178 0.000 1.026 134 I CA -2.907 58.343 61.300 -0.083 0.000 1.077 134 I CB 0.704 38.607 38.000 -0.162 0.000 1.262 134 I HN 0.478 nan 8.210 nan 0.000 0.461 135 P HA 0.380 nan 4.420 nan 0.000 0.276 135 P C -1.297 175.698 177.300 -0.509 0.000 1.252 135 P CA -0.028 62.733 63.100 -0.565 0.000 0.802 135 P CB 0.396 31.493 31.700 -1.006 0.000 1.035 136 H N -1.377 117.610 119.070 -0.138 0.000 3.042 136 H HA 0.501 5.058 4.556 0.000 0.000 0.346 136 H C -1.244 174.312 175.328 0.380 0.000 1.294 136 H CA -0.942 55.194 56.048 0.146 0.000 1.141 136 H CB 0.555 30.368 29.762 0.086 0.000 1.872 136 H HN 0.148 nan 8.280 nan 0.000 0.541 137 I N 1.206 122.099 120.570 0.538 0.000 2.428 137 I HA 0.523 4.693 4.170 0.000 0.000 0.296 137 I C 0.564 176.806 176.117 0.207 0.000 0.985 137 I CA -0.308 61.115 61.300 0.204 0.000 1.260 137 I CB 1.771 39.825 38.000 0.090 0.000 1.389 137 I HN 0.769 nan 8.210 nan 0.000 0.484 138 G N 5.850 114.701 108.800 0.086 0.000 2.696 138 G HA2 0.678 4.639 3.960 0.000 0.000 0.295 138 G HA3 0.678 4.639 3.960 0.000 0.000 0.295 138 G C -1.204 173.733 174.900 0.062 0.000 1.398 138 G CA -0.510 44.659 45.100 0.115 0.000 0.920 138 G HN 0.431 nan 8.290 nan 0.000 0.492 139 I N 1.790 122.411 120.570 0.085 0.000 2.339 139 I HA 0.277 4.447 4.170 0.000 0.000 0.290 139 I C -1.032 175.155 176.117 0.118 0.000 0.994 139 I CA -0.740 60.622 61.300 0.104 0.000 1.191 139 I CB 1.823 39.885 38.000 0.104 0.000 1.343 139 I HN 0.258 nan 8.210 nan 0.000 0.458 140 D N 6.518 127.015 120.400 0.163 0.000 2.278 140 D HA 0.433 5.073 4.640 0.000 0.000 0.245 140 D C -0.600 175.785 176.300 0.140 0.000 1.052 140 D CA -0.216 53.897 54.000 0.188 0.000 0.834 140 D CB 2.773 43.780 40.800 0.346 0.000 1.194 140 D HN 0.037 nan 8.370 nan 0.000 0.481 141 V N 3.338 123.241 119.914 -0.020 0.000 2.380 141 V HA 0.234 4.354 4.120 0.000 0.000 0.286 141 V C 0.327 176.190 176.094 -0.386 0.000 1.015 141 V CA -0.892 61.316 62.300 -0.153 0.000 0.834 141 V CB 1.029 32.809 31.823 -0.072 0.000 1.009 141 V HN 0.534 nan 8.190 nan 0.000 0.428 142 N N 1.752 119.914 118.700 -0.897 0.000 2.732 142 N HA -0.189 4.552 4.740 0.000 0.000 0.250 142 N C 0.133 175.242 175.510 -0.668 0.000 1.097 142 N CA 1.739 54.200 53.050 -0.981 0.000 0.812 142 N CB -0.671 37.575 38.487 -0.401 0.000 1.148 142 N HN 1.063 nan 8.380 nan 0.000 0.572 143 S N -2.081 113.341 115.700 -0.463 0.000 2.578 143 S HA 0.447 4.917 4.470 0.000 0.000 0.272 143 S C 0.448 175.069 174.600 0.035 0.000 1.145 143 S CA -0.193 57.897 58.200 -0.182 0.000 0.835 143 S CB 1.272 64.309 63.200 -0.273 0.000 1.104 143 S HN 0.391 nan 8.310 nan 0.000 0.458 144 V N 0.764 120.609 119.914 -0.115 0.000 3.646 144 V HA 0.516 4.636 4.120 0.000 0.000 0.277 144 V C 0.411 176.419 176.094 -0.143 0.000 1.274 144 V CA 0.288 62.579 62.300 -0.015 0.000 1.164 144 V CB -0.938 30.839 31.823 -0.076 0.000 0.926 144 V HN 0.651 nan 8.190 nan 0.000 0.442 145 I N 2.415 122.843 120.570 -0.236 0.000 2.241 145 I HA 0.250 4.421 4.170 0.000 0.000 0.294 145 I C 0.546 176.652 176.117 -0.018 0.000 1.145 145 I CA -0.080 61.135 61.300 -0.142 0.000 1.261 145 I CB 0.314 38.210 38.000 -0.172 0.000 1.475 145 I HN 0.158 nan 8.210 nan 0.000 0.533 146 S N 2.905 118.642 115.700 0.062 0.000 2.554 146 S HA -0.064 4.406 4.470 0.000 0.000 0.290 146 S C 1.648 176.266 174.600 0.031 0.000 1.309 146 S CA 0.162 58.401 58.200 0.065 0.000 1.047 146 S CB 0.804 64.056 63.200 0.086 0.000 0.828 146 S HN 0.790 nan 8.310 nan 0.000 0.509 147 T N -0.399 114.175 114.554 0.033 0.000 2.896 147 T HA 0.134 4.484 4.350 0.000 0.000 0.263 147 T C 0.426 175.142 174.700 0.026 0.000 1.050 147 T CA 0.628 62.742 62.100 0.023 0.000 1.140 147 T CB -0.026 68.858 68.868 0.026 0.000 0.877 147 T HN 0.387 nan 8.240 nan 0.000 0.457 148 K N -0.162 120.260 120.400 0.036 0.000 2.477 148 K HA 0.716 5.036 4.320 0.000 0.000 0.255 148 K C -1.426 175.193 176.600 0.032 0.000 0.952 148 K CA -0.448 55.860 56.287 0.035 0.000 0.826 148 K CB 2.661 35.191 32.500 0.050 0.000 1.331 148 K HN 0.060 nan 8.250 nan 0.000 0.437 149 T N 0.798 115.364 114.554 0.020 0.000 2.956 149 T HA 0.582 4.932 4.350 0.000 0.000 0.312 149 T C -2.003 172.730 174.700 0.055 0.000 1.151 149 T CA -0.578 61.524 62.100 0.003 0.000 1.024 149 T CB 1.478 70.261 68.868 -0.143 0.000 1.140 149 T HN 0.274 nan 8.240 nan 0.000 0.473 150 V N 5.798 125.789 119.914 0.128 0.000 2.733 150 V HA 0.736 4.857 4.120 0.000 0.000 0.306 150 V C -2.577 173.675 176.094 0.264 0.000 1.084 150 V CA -2.272 60.138 62.300 0.182 0.000 0.905 150 V CB 2.617 34.566 31.823 0.211 0.000 1.010 150 V HN 0.692 nan 8.190 nan 0.000 0.424 151 P HA 0.438 nan 4.420 nan 0.000 0.277 151 P C -1.386 176.049 177.300 0.224 0.000 1.240 151 P CA -0.059 63.158 63.100 0.195 0.000 0.798 151 P CB 1.193 32.967 31.700 0.123 0.000 0.979 152 F N -2.126 117.793 119.950 -0.051 0.000 2.662 152 F HA 0.624 5.152 4.527 0.000 0.000 0.312 152 F C -1.262 174.446 175.800 -0.154 0.000 1.113 152 F CA -0.957 56.786 58.000 -0.428 0.000 0.951 152 F CB 0.865 39.339 39.000 -0.877 0.000 1.344 152 F HN 0.038 nan 8.300 nan 0.000 0.462 153 T N 3.844 118.452 114.554 0.091 0.000 2.756 153 T HA 0.469 4.820 4.350 0.000 0.000 0.290 153 T C -0.645 174.101 174.700 0.076 0.000 0.985 153 T CA -0.351 61.778 62.100 0.049 0.000 0.955 153 T CB 0.943 69.878 68.868 0.112 0.000 0.930 153 T HN 0.732 nan 8.240 nan 0.000 0.451 154 L N 3.392 124.619 121.223 0.006 0.000 2.439 154 L HA 0.328 4.668 4.340 0.000 0.000 0.269 154 L C 0.213 176.846 176.870 -0.396 0.000 1.179 154 L CA -0.041 54.780 54.840 -0.031 0.000 0.828 154 L CB 0.558 42.715 42.059 0.163 0.000 1.106 154 L HN 0.495 nan 8.230 nan 0.000 0.467 155 D N 3.407 123.355 120.400 -0.754 0.000 2.479 155 D HA 0.076 4.717 4.640 0.000 0.000 0.218 155 D C -0.300 175.909 176.300 -0.152 0.000 1.131 155 D CA -0.309 53.408 54.000 -0.471 0.000 0.916 155 D CB -0.131 40.355 40.800 -0.524 0.000 1.022 155 D HN 0.453 nan 8.370 nan 0.000 0.515 156 N N 2.840 121.485 118.700 -0.091 0.000 2.332 156 N HA 0.047 4.787 4.740 0.000 0.000 0.274 156 N C 1.370 176.868 175.510 -0.019 0.000 1.351 156 N CA 1.578 54.609 53.050 -0.032 0.000 0.875 156 N CB 0.252 38.716 38.487 -0.038 0.000 1.140 156 N HN 0.718 nan 8.380 nan 0.000 0.489 157 G N 1.799 110.604 108.800 0.007 0.000 2.184 157 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 157 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 157 G C 0.595 175.508 174.900 0.022 0.000 0.975 157 G CA 0.551 45.655 45.100 0.007 0.000 0.642 157 G HN 0.907 nan 8.290 nan 0.000 0.536 158 G N -0.843 107.974 108.800 0.029 0.000 2.588 158 G HA2 0.595 4.555 3.960 0.000 0.000 0.281 158 G HA3 0.595 4.555 3.960 0.000 0.000 0.281 158 G C 0.116 175.055 174.900 0.067 0.000 1.236 158 G CA -0.635 44.492 45.100 0.045 0.000 0.969 158 G HN 0.572 nan 8.290 nan 0.000 0.504 159 I N 0.474 121.076 120.570 0.053 0.000 2.428 159 I HA 0.505 4.675 4.170 0.000 0.000 0.296 159 I C 0.433 176.494 176.117 -0.094 0.000 0.985 159 I CA -0.512 60.770 61.300 -0.031 0.000 1.260 159 I CB 1.811 39.792 38.000 -0.031 0.000 1.389 159 I HN 0.495 nan 8.210 nan 0.000 0.484 160 A N 5.987 128.548 122.820 -0.433 0.000 2.371 160 A HA 0.632 4.952 4.320 0.000 0.000 0.311 160 A C -0.987 176.164 177.584 -0.722 0.000 1.068 160 A CA -0.769 50.776 52.037 -0.820 0.000 0.744 160 A CB 0.968 19.029 19.000 -1.566 0.000 1.239 160 A HN 0.678 nan 8.150 nan 0.000 0.435 161 N N 0.876 119.241 118.700 -0.559 0.000 2.400 161 N HA 0.558 5.298 4.740 0.000 0.000 0.288 161 N C -1.117 174.125 175.510 -0.447 0.000 1.024 161 N CA -0.183 52.627 53.050 -0.399 0.000 0.894 161 N CB 2.000 40.341 38.487 -0.244 0.000 1.173 161 N HN 0.329 nan 8.380 nan 0.000 0.487 162 V N 1.852 121.462 119.914 -0.507 0.000 2.604 162 V HA 0.500 4.620 4.120 0.000 0.000 0.305 162 V C -0.254 175.569 176.094 -0.451 0.000 1.043 162 V CA -0.779 61.199 62.300 -0.536 0.000 0.888 162 V CB 2.250 33.532 31.823 -0.901 0.000 0.995 162 V HN 0.294 nan 8.190 nan 0.000 0.429 163 V N 5.833 125.592 119.914 -0.257 0.000 2.483 163 V HA 0.554 4.674 4.120 0.000 0.000 0.297 163 V C -0.477 175.537 176.094 -0.133 0.000 1.027 163 V CA -0.357 61.835 62.300 -0.180 0.000 0.855 163 V CB 1.768 33.507 31.823 -0.139 0.000 0.995 163 V HN 0.686 nan 8.190 nan 0.000 0.424 164 I N 4.579 125.088 120.570 -0.101 0.000 2.389 164 I HA 0.562 4.732 4.170 0.000 0.000 0.288 164 I C -0.322 175.694 176.117 -0.168 0.000 0.999 164 I CA -0.547 60.714 61.300 -0.064 0.000 1.129 164 I CB 1.910 39.952 38.000 0.070 0.000 1.288 164 I HN 0.532 nan 8.210 nan 0.000 0.444 165 K N 5.754 125.929 120.400 -0.375 0.000 2.378 165 K HA 0.462 4.782 4.320 0.000 0.000 0.252 165 K C -1.981 174.339 176.600 -0.467 0.000 0.931 165 K CA -0.680 55.285 56.287 -0.536 0.000 0.794 165 K CB 2.293 34.330 32.500 -0.771 0.000 1.181 165 K HN 0.483 nan 8.250 nan 0.000 0.425 166 Y N 2.615 122.505 120.300 -0.684 0.000 2.338 166 Y HA 0.305 4.856 4.550 0.000 0.000 0.333 166 Y C -1.471 174.267 175.900 -0.270 0.000 0.968 166 Y CA -0.979 56.816 58.100 -0.508 0.000 1.123 166 Y CB 1.538 39.434 38.460 -0.939 0.000 1.165 166 Y HN 0.632 nan 8.280 nan 0.000 0.452 167 D N 4.595 124.626 120.400 -0.615 0.000 2.414 167 D HA 0.421 5.061 4.640 0.000 0.000 0.232 167 D C 0.509 176.429 176.300 -0.633 0.000 1.070 167 D CA 0.103 53.842 54.000 -0.435 0.000 0.839 167 D CB 1.768 42.444 40.800 -0.207 0.000 1.079 167 D HN 0.720 nan 8.370 nan 0.000 0.521 168 A N 3.082 125.667 122.820 -0.393 0.000 1.940 168 A HA -0.164 4.156 4.320 0.000 0.000 0.219 168 A C 2.104 179.600 177.584 -0.147 0.000 1.176 168 A CA 2.017 53.926 52.037 -0.213 0.000 0.631 168 A CB -0.696 18.329 19.000 0.041 0.000 0.814 168 A HN 0.648 nan 8.150 nan 0.000 0.446 169 S N -0.393 115.233 115.700 -0.123 0.000 2.399 169 S HA -0.158 4.312 4.470 0.000 0.000 0.231 169 S C 1.740 176.281 174.600 -0.099 0.000 1.022 169 S CA 2.033 60.184 58.200 -0.082 0.000 0.983 169 S CB -0.993 62.168 63.200 -0.066 0.000 0.803 169 S HN 0.830 nan 8.310 nan 0.000 0.480 170 T N -2.288 112.175 114.554 -0.152 0.000 2.990 170 T HA 0.371 4.721 4.350 0.000 0.000 0.250 170 T C 0.543 175.154 174.700 -0.149 0.000 1.041 170 T CA 0.081 62.099 62.100 -0.137 0.000 1.010 170 T CB -0.423 68.356 68.868 -0.147 0.000 1.003 170 T HN 0.440 nan 8.240 nan 0.000 0.499 171 K N 0.505 120.758 120.400 -0.245 0.000 3.281 171 K HA -0.115 4.205 4.320 0.000 0.000 0.295 171 K C -0.593 175.925 176.600 -0.138 0.000 1.233 171 K CA 0.420 56.587 56.287 -0.199 0.000 0.866 171 K CB -2.109 30.388 32.500 -0.005 0.000 1.265 171 K HN 0.536 nan 8.250 nan 0.000 0.482 172 I N 1.599 122.023 120.570 -0.243 0.000 2.342 172 I HA 0.164 4.334 4.170 0.000 0.000 0.291 172 I C 0.057 176.205 176.117 0.053 0.000 1.010 172 I CA -0.875 60.371 61.300 -0.091 0.000 1.308 172 I CB 0.831 38.726 38.000 -0.175 0.000 1.400 172 I HN 0.002 nan 8.210 nan 0.000 0.488 173 L N 8.577 129.948 121.223 0.245 0.000 2.276 173 L HA 0.425 4.765 4.340 0.000 0.000 0.286 173 L C -0.659 176.399 176.870 0.312 0.000 1.024 173 L CA 0.043 55.100 54.840 0.361 0.000 0.826 173 L CB 0.323 42.593 42.059 0.352 0.000 1.211 173 L HN 0.602 nan 8.230 nan 0.000 0.422 174 H N 3.211 122.304 119.070 0.039 0.000 2.529 174 H HA 0.753 5.309 4.556 0.000 0.000 0.348 174 H C -0.904 174.446 175.328 0.036 0.000 1.079 174 H CA -1.329 54.736 56.048 0.029 0.000 1.198 174 H CB 1.793 31.553 29.762 -0.004 0.000 1.521 174 H HN 0.458 nan 8.280 nan 0.000 0.514 175 V N 2.670 122.656 119.914 0.119 0.000 2.769 175 V HA 0.711 4.831 4.120 0.000 0.000 0.312 175 V C -1.216 174.920 176.094 0.070 0.000 1.061 175 V CA -0.644 61.694 62.300 0.064 0.000 0.931 175 V CB 1.756 33.642 31.823 0.105 0.000 1.010 175 V HN 0.687 nan 8.190 nan 0.000 0.433 176 V N 6.178 126.106 119.914 0.024 0.000 2.656 176 V HA 0.619 4.740 4.120 0.000 0.000 0.307 176 V C -0.681 175.405 176.094 -0.013 0.000 1.051 176 V CA -0.568 61.744 62.300 0.020 0.000 0.893 176 V CB 1.505 33.317 31.823 -0.019 0.000 0.999 176 V HN 0.982 nan 8.190 nan 0.000 0.426 177 L N 5.882 127.113 121.223 0.014 0.000 2.356 177 L HA 0.868 5.208 4.340 0.000 0.000 0.277 177 L C -0.928 175.867 176.870 -0.125 0.000 0.996 177 L CA -0.091 54.688 54.840 -0.102 0.000 0.822 177 L CB 1.836 43.851 42.059 -0.073 0.000 1.256 177 L HN 0.457 nan 8.230 nan 0.000 0.413 178 V N 5.377 125.105 119.914 -0.309 0.000 2.638 178 V HA 0.473 4.593 4.120 0.000 0.000 0.306 178 V C -0.981 174.891 176.094 -0.370 0.000 1.052 178 V CA -0.321 61.849 62.300 -0.217 0.000 0.885 178 V CB 1.801 33.544 31.823 -0.133 0.000 0.999 178 V HN 0.539 nan 8.190 nan 0.000 0.424 179 F N 6.298 126.250 119.950 0.002 0.000 2.307 179 F HA 0.414 4.941 4.527 0.000 0.000 0.369 179 F C -1.129 174.661 175.800 -0.017 0.000 1.076 179 F CA -2.279 55.708 58.000 -0.021 0.000 1.149 179 F CB 1.489 40.520 39.000 0.051 0.000 1.410 179 F HN 0.366 nan 8.300 nan 0.000 0.481 180 P HA -0.213 nan 4.420 nan 0.000 0.216 180 P C 1.521 178.861 177.300 0.068 0.000 1.154 180 P CA 1.450 64.582 63.100 0.053 0.000 0.865 180 P CB 0.338 32.045 31.700 0.010 0.000 0.789 181 S N -0.627 115.122 115.700 0.083 0.000 2.442 181 S HA -0.009 4.462 4.470 0.000 0.000 0.236 181 S C 1.828 176.462 174.600 0.056 0.000 1.007 181 S CA 0.876 59.110 58.200 0.056 0.000 0.965 181 S CB -0.564 62.662 63.200 0.044 0.000 0.773 181 S HN 0.185 nan 8.310 nan 0.000 0.504 182 L N -0.533 120.744 121.223 0.090 0.000 2.638 182 L HA 0.306 4.646 4.340 0.000 0.000 0.232 182 L C 1.668 178.586 176.870 0.079 0.000 1.099 182 L CA 0.384 55.269 54.840 0.075 0.000 0.883 182 L CB -0.353 41.751 42.059 0.074 0.000 1.136 182 L HN 0.413 nan 8.230 nan 0.000 0.492 183 G N 1.546 110.400 108.800 0.089 0.000 2.155 183 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 183 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 183 G C 0.435 175.365 174.900 0.049 0.000 0.983 183 G CA 0.607 45.739 45.100 0.055 0.000 0.676 183 G HN 0.425 nan 8.290 nan 0.000 0.528 184 T N -1.117 113.505 114.554 0.112 0.000 2.910 184 T HA 0.712 5.062 4.350 0.000 0.000 0.293 184 T C 0.165 174.847 174.700 -0.030 0.000 1.015 184 T CA -0.509 61.617 62.100 0.044 0.000 1.094 184 T CB 2.275 71.266 68.868 0.206 0.000 0.968 184 T HN 0.574 nan 8.240 nan 0.000 0.521 185 I N 2.047 122.441 120.570 -0.292 0.000 2.499 185 I HA 0.400 4.571 4.170 0.000 0.000 0.288 185 I C -1.352 174.496 176.117 -0.448 0.000 1.048 185 I CA -1.122 60.041 61.300 -0.228 0.000 1.062 185 I CB 1.824 39.749 38.000 -0.124 0.000 1.238 185 I HN 0.664 nan 8.210 nan 0.000 0.426 186 Y N 3.054 123.387 120.300 0.056 0.000 2.425 186 Y HA 0.612 5.162 4.550 0.000 0.000 0.344 186 Y C 0.244 176.181 175.900 0.061 0.000 0.969 186 Y CA -0.787 57.367 58.100 0.090 0.000 1.052 186 Y CB 2.395 40.939 38.460 0.140 0.000 1.215 186 Y HN 0.401 nan 8.280 nan 0.000 0.451 187 T N 4.601 119.274 114.554 0.198 0.000 2.912 187 T HA 0.761 5.111 4.350 0.000 0.000 0.299 187 T C -1.634 173.152 174.700 0.143 0.000 1.052 187 T CA -0.521 61.663 62.100 0.139 0.000 0.996 187 T CB 0.860 69.780 68.868 0.087 0.000 1.070 187 T HN 0.681 nan 8.240 nan 0.000 0.465 188 I N 3.063 123.712 120.570 0.131 0.000 2.752 188 I HA 0.778 4.949 4.170 0.000 0.000 0.295 188 I C -1.472 174.716 176.117 0.118 0.000 1.219 188 I CA -0.609 60.762 61.300 0.118 0.000 1.030 188 I CB 1.798 39.870 38.000 0.121 0.000 1.259 188 I HN 0.925 nan 8.210 nan 0.000 0.423 189 A N 4.490 127.369 122.820 0.099 0.000 2.587 189 A HA 0.850 5.170 4.320 0.000 0.000 0.293 189 A C -1.836 175.795 177.584 0.079 0.000 1.087 189 A CA -0.374 51.725 52.037 0.103 0.000 0.692 189 A CB 2.047 21.088 19.000 0.067 0.000 1.291 189 A HN 0.716 nan 8.150 nan 0.000 0.407 190 D N -0.845 119.608 120.400 0.089 0.000 2.710 190 D HA 0.458 5.099 4.640 0.000 0.000 0.276 190 D C -1.511 174.841 176.300 0.086 0.000 1.267 190 D CA -0.345 53.699 54.000 0.074 0.000 0.772 190 D CB 1.048 41.896 40.800 0.079 0.000 1.299 190 D HN 0.478 nan 8.370 nan 0.000 0.421 191 I N 1.423 122.033 120.570 0.067 0.000 2.331 191 I HA 0.504 4.674 4.170 0.000 0.000 0.292 191 I C -0.559 175.621 176.117 0.105 0.000 0.998 191 I CA -0.661 60.683 61.300 0.075 0.000 1.267 191 I CB 1.394 39.415 38.000 0.034 0.000 1.386 191 I HN 0.087 nan 8.210 nan 0.000 0.476 192 V N 5.009 125.029 119.914 0.177 0.000 2.668 192 V HA 0.241 4.361 4.120 0.000 0.000 0.304 192 V C -0.766 175.448 176.094 0.201 0.000 1.071 192 V CA -0.670 61.729 62.300 0.165 0.000 0.894 192 V CB 2.192 34.116 31.823 0.168 0.000 1.008 192 V HN 0.601 nan 8.190 nan 0.000 0.425 193 D N 3.951 124.406 120.400 0.092 0.000 2.485 193 D HA 0.367 5.007 4.640 0.000 0.000 0.221 193 D C 1.096 177.388 176.300 -0.012 0.000 1.112 193 D CA -0.139 53.898 54.000 0.063 0.000 0.911 193 D CB 1.269 42.066 40.800 -0.006 0.000 1.019 193 D HN 0.457 nan 8.370 nan 0.000 0.516 194 L N 2.958 124.181 121.223 -0.000 0.000 2.013 194 L HA -0.202 4.138 4.340 0.000 0.000 0.212 194 L C 2.451 179.197 176.870 -0.207 0.000 1.073 194 L CA 1.173 55.969 54.840 -0.074 0.000 0.753 194 L CB -0.262 41.764 42.059 -0.055 0.000 0.890 194 L HN 0.374 nan 8.230 nan 0.000 0.432 195 K N -0.220 119.930 120.400 -0.416 0.000 2.211 195 K HA -0.266 4.054 4.320 0.000 0.000 0.204 195 K C 2.111 178.284 176.600 -0.713 0.000 1.047 195 K CA 1.488 57.137 56.287 -1.063 0.000 0.935 195 K CB 0.090 32.036 32.500 -0.923 0.000 0.728 195 K HN 0.144 nan 8.250 nan 0.000 0.452 196 Q N -0.321 119.274 119.800 -0.341 0.000 2.389 196 Q HA -0.027 4.313 4.340 0.000 0.000 0.204 196 Q C 1.617 177.557 176.000 -0.100 0.000 0.944 196 Q CA 0.886 56.574 55.803 -0.192 0.000 0.908 196 Q CB 0.736 29.401 28.738 -0.122 0.000 1.002 196 Q HN 0.363 nan 8.270 nan 0.000 0.493 197 V N -4.158 115.710 119.914 -0.076 0.000 3.572 197 V HA 0.398 4.518 4.120 0.000 0.000 0.260 197 V C 0.494 176.614 176.094 0.045 0.000 1.324 197 V CA -0.047 62.242 62.300 -0.018 0.000 1.068 197 V CB 0.239 32.045 31.823 -0.028 0.000 0.837 197 V HN 0.001 nan 8.190 nan 0.000 0.450 198 L N 1.732 123.005 121.223 0.084 0.000 2.319 198 L HA 0.647 4.987 4.340 0.000 0.000 0.267 198 L C -2.429 174.674 176.870 0.388 0.000 1.011 198 L CA -2.116 52.837 54.840 0.188 0.000 0.818 198 L CB 2.499 44.660 42.059 0.171 0.000 1.316 198 L HN -0.001 nan 8.230 nan 0.000 0.432 199 P HA 0.144 nan 4.420 nan 0.000 0.277 199 P C -0.201 177.225 177.300 0.211 0.000 1.271 199 P CA -0.367 62.909 63.100 0.293 0.000 0.795 199 P CB 0.880 32.646 31.700 0.110 0.000 1.101 200 E N -0.457 119.583 120.200 -0.267 0.000 2.085 200 E HA -0.069 4.282 4.350 0.000 0.000 0.194 200 E C 0.250 176.731 176.600 -0.197 0.000 0.994 200 E CA 1.221 57.249 56.400 -0.621 0.000 0.801 200 E CB -0.108 29.154 29.700 -0.731 0.000 0.743 200 E HN 0.357 nan 8.360 nan 0.000 0.453 201 S N 0.139 115.775 115.700 -0.108 0.000 2.472 201 S HA 0.453 4.923 4.470 0.000 0.000 0.303 201 S C -0.285 174.300 174.600 -0.025 0.000 1.099 201 S CA -0.832 57.337 58.200 -0.052 0.000 1.077 201 S CB 2.003 65.164 63.200 -0.065 0.000 1.031 201 S HN 0.163 nan 8.310 nan 0.000 0.487 202 V N 0.979 120.878 119.914 -0.026 0.000 3.165 202 V HA 0.683 4.803 4.120 0.000 0.000 0.309 202 V C -1.069 174.965 176.094 -0.101 0.000 1.267 202 V CA -1.189 61.079 62.300 -0.053 0.000 1.067 202 V CB 1.703 33.504 31.823 -0.038 0.000 1.082 202 V HN 0.802 nan 8.190 nan 0.000 0.451 203 N N -0.557 118.045 118.700 -0.163 0.000 2.319 203 N HA 0.801 5.542 4.740 0.000 0.000 0.305 203 N C -1.150 174.135 175.510 -0.376 0.000 1.103 203 N CA -0.716 52.205 53.050 -0.215 0.000 0.815 203 N CB 2.428 40.790 38.487 -0.209 0.000 1.288 203 N HN 0.909 nan 8.380 nan 0.000 0.493 204 V N -1.451 118.249 119.914 -0.357 0.000 2.823 204 V HA 1.046 5.166 4.120 0.000 0.000 0.312 204 V C 0.302 176.130 176.094 -0.443 0.000 1.072 204 V CA -0.416 61.568 62.300 -0.526 0.000 0.937 204 V CB 1.039 32.657 31.823 -0.342 0.000 1.013 204 V HN 0.859 nan 8.190 nan 0.000 0.430 205 G N 1.939 110.167 108.800 -0.954 0.000 2.348 205 G HA2 0.596 4.556 3.960 0.000 0.000 0.296 205 G HA3 0.596 4.556 3.960 0.000 0.000 0.296 205 G C -1.992 172.322 174.900 -0.976 0.000 1.258 205 G CA -0.630 44.016 45.100 -0.756 0.000 0.868 205 G HN 0.737 nan 8.290 nan 0.000 0.488 206 F N -0.196 119.624 119.950 -0.217 0.000 2.611 206 F HA 0.886 5.413 4.527 0.001 0.000 0.324 206 F C 0.486 176.327 175.800 0.069 0.000 1.061 206 F CA -0.854 57.092 58.000 -0.091 0.000 0.954 206 F CB 2.575 41.381 39.000 -0.323 0.000 1.301 206 F HN 0.564 nan 8.300 nan 0.000 0.482 207 S N 0.416 116.199 115.700 0.137 0.000 2.535 207 S HA 0.885 5.355 4.470 0.000 0.000 0.272 207 S C -1.518 173.030 174.600 -0.086 0.000 1.149 207 S CA -0.243 57.927 58.200 -0.051 0.000 0.888 207 S CB 1.314 64.319 63.200 -0.325 0.000 1.110 207 S HN 1.136 nan 8.310 nan 0.000 0.463 208 A N 1.980 124.733 122.820 -0.113 0.000 2.593 208 A HA 1.051 5.371 4.320 0.000 0.000 0.290 208 A C -0.994 176.477 177.584 -0.188 0.000 1.126 208 A CA -0.215 51.684 52.037 -0.229 0.000 0.695 208 A CB 1.272 20.006 19.000 -0.443 0.000 1.290 208 A HN 1.898 nan 8.150 nan 0.000 0.414 209 A N -0.253 122.416 122.820 -0.253 0.000 2.605 209 A HA 0.843 5.163 4.320 0.000 0.000 0.294 209 A C -0.251 177.315 177.584 -0.029 0.000 1.062 209 A CA 0.220 52.196 52.037 -0.102 0.000 0.682 209 A CB 0.784 19.756 19.000 -0.048 0.000 1.278 209 A HN 2.115 nan 8.150 nan 0.000 0.410 210 T N -0.830 113.753 114.554 0.049 0.000 2.922 210 T HA 0.725 5.075 4.350 0.000 0.000 0.281 210 T C 0.843 175.568 174.700 0.042 0.000 1.005 210 T CA -0.099 62.082 62.100 0.135 0.000 0.982 210 T CB 0.961 69.948 68.868 0.198 0.000 1.158 210 T HN 1.991 nan 8.240 nan 0.000 0.566 211 G N 0.402 109.249 108.800 0.078 0.000 2.187 211 G HA2 0.212 4.172 3.960 0.000 0.000 0.239 211 G HA3 0.212 4.172 3.960 0.000 0.000 0.239 211 G C -0.295 174.567 174.900 -0.064 0.000 1.200 211 G CA -0.087 45.018 45.100 0.009 0.000 0.888 211 G HN 0.921 nan 8.290 nan 0.000 0.482 212 D N 2.287 122.591 120.400 -0.161 0.000 2.302 212 D HA 0.305 4.945 4.640 0.000 0.000 0.248 212 D C -0.999 175.128 176.300 -0.288 0.000 1.094 212 D CA -1.690 52.168 54.000 -0.235 0.000 0.897 212 D CB 1.432 42.127 40.800 -0.174 0.000 1.200 212 D HN 0.061 nan 8.370 nan 0.000 0.429 213 P HA -0.199 nan 4.420 nan 0.000 0.216 213 P C 1.184 178.410 177.300 -0.124 0.000 1.150 213 P CA 1.338 64.024 63.100 -0.690 0.000 0.843 213 P CB -0.025 31.265 31.700 -0.684 0.000 0.787 214 S N -1.109 114.528 115.700 -0.105 0.000 2.440 214 S HA -0.134 4.336 4.470 0.000 0.000 0.240 214 S C 2.161 176.781 174.600 0.034 0.000 1.014 214 S CA 1.452 59.639 58.200 -0.020 0.000 0.980 214 S CB -1.849 61.334 63.200 -0.029 0.000 0.775 214 S HN 0.257 nan 8.310 nan 0.000 0.499 215 G N 0.935 109.765 108.800 0.050 0.000 2.650 215 G HA2 0.101 4.062 3.960 0.000 0.000 0.214 215 G HA3 0.101 4.062 3.960 0.000 0.000 0.214 215 G C 0.476 175.479 174.900 0.172 0.000 1.136 215 G CA -0.026 45.131 45.100 0.095 0.000 0.789 215 G HN 0.571 nan 8.290 nan 0.000 0.536 216 K N -0.838 119.716 120.400 0.255 0.000 3.071 216 K HA -0.149 4.171 4.320 0.000 0.000 0.265 216 K C -0.573 176.105 176.600 0.131 0.000 1.060 216 K CA 0.752 57.185 56.287 0.244 0.000 0.767 216 K CB -0.919 31.655 32.500 0.124 0.000 1.241 216 K HN 0.342 nan 8.250 nan 0.000 0.486 217 Q N 0.039 119.946 119.800 0.178 0.000 2.294 217 Q HA 0.221 4.561 4.340 0.000 0.000 0.264 217 Q C 0.320 176.204 176.000 -0.193 0.000 0.992 217 Q CA -0.346 55.425 55.803 -0.054 0.000 0.747 217 Q CB 1.551 30.281 28.738 -0.014 0.000 1.262 217 Q HN 0.168 nan 8.270 nan 0.000 0.452 218 R N 0.773 120.912 120.500 -0.603 0.000 2.236 218 R HA 0.016 4.356 4.340 0.000 0.000 0.208 218 R C 0.749 176.826 176.300 -0.372 0.000 1.036 218 R CA 0.595 56.191 56.100 -0.840 0.000 1.001 218 R CB 0.397 30.097 30.300 -1.000 0.000 0.896 218 R HN 0.365 nan 8.270 nan 0.000 0.464 219 N N 0.874 119.392 118.700 -0.302 0.000 2.467 219 N HA 0.002 4.742 4.740 0.000 0.000 0.184 219 N C 0.072 175.631 175.510 0.083 0.000 1.106 219 N CA 0.380 53.321 53.050 -0.182 0.000 0.892 219 N CB 0.358 38.690 38.487 -0.258 0.000 0.969 219 N HN 0.095 nan 8.380 nan 0.000 0.454 220 A N 0.489 123.341 122.820 0.054 0.000 3.026 220 A HA 0.332 4.653 4.320 0.000 0.000 0.272 220 A C 0.522 178.232 177.584 0.209 0.000 1.782 220 A CA 0.157 52.278 52.037 0.138 0.000 1.451 220 A CB -0.566 18.519 19.000 0.142 0.000 1.081 220 A HN 0.088 nan 8.150 nan 0.000 0.611 221 T N 0.043 114.743 114.554 0.243 0.000 2.739 221 T HA 0.651 5.002 4.350 0.000 0.000 0.303 221 T C -1.422 173.362 174.700 0.140 0.000 1.389 221 T CA 0.064 62.304 62.100 0.233 0.000 1.001 221 T CB 1.325 70.363 68.868 0.283 0.000 1.436 221 T HN 0.881 nan 8.240 nan 0.000 0.500 222 E N -0.602 119.638 120.200 0.065 0.000 2.421 222 E HA 0.448 4.798 4.350 0.000 0.000 0.278 222 E C -1.345 175.136 176.600 -0.198 0.000 1.141 222 E CA -1.135 55.203 56.400 -0.103 0.000 0.880 222 E CB 0.371 29.996 29.700 -0.125 0.000 1.381 222 E HN 0.728 nan 8.360 nan 0.000 0.436 223 T N -1.448 112.945 114.554 -0.268 0.000 2.918 223 T HA 0.553 4.903 4.350 0.000 0.000 0.283 223 T C -0.555 173.846 174.700 -0.498 0.000 1.001 223 T CA -0.527 61.433 62.100 -0.233 0.000 1.041 223 T CB 0.687 69.492 68.868 -0.105 0.000 1.028 223 T HN 0.565 nan 8.240 nan 0.000 0.511 224 H N 0.301 119.382 119.070 0.017 0.000 2.488 224 H HA 0.368 4.924 4.556 0.001 0.000 0.237 224 H C -1.056 174.245 175.328 -0.044 0.000 1.395 224 H CA -0.745 55.299 56.048 -0.008 0.000 1.491 224 H CB 0.308 30.055 29.762 -0.026 0.000 1.567 224 H HN 0.576 nan 8.280 nan 0.000 0.508 225 D N 2.346 122.774 120.400 0.047 0.000 2.168 225 D HA 0.237 4.878 4.640 0.000 0.000 0.246 225 D C 0.165 176.467 176.300 0.002 0.000 1.050 225 D CA -0.420 53.581 54.000 0.002 0.000 0.857 225 D CB 2.285 43.099 40.800 0.024 0.000 1.169 225 D HN 0.295 nan 8.370 nan 0.000 0.453 226 I N 3.029 123.516 120.570 -0.139 0.000 2.339 226 I HA 0.060 4.230 4.170 0.000 0.000 0.290 226 I C 1.069 177.269 176.117 0.138 0.000 0.994 226 I CA -0.488 60.725 61.300 -0.144 0.000 1.191 226 I CB 1.714 39.328 38.000 -0.643 0.000 1.343 226 I HN 0.209 nan 8.210 nan 0.000 0.458 227 L N 4.064 125.455 121.223 0.279 0.000 2.202 227 L HA 0.130 4.470 4.340 0.000 0.000 0.205 227 L C 0.966 178.090 176.870 0.423 0.000 1.083 227 L CA 0.961 56.007 54.840 0.343 0.000 0.790 227 L CB -0.896 41.274 42.059 0.185 0.000 0.942 227 L HN 0.737 nan 8.230 nan 0.000 0.452 228 S N -3.006 112.943 115.700 0.415 0.000 2.588 228 S HA 0.563 5.033 4.470 0.000 0.000 0.269 228 S C -1.982 172.964 174.600 0.576 0.000 1.157 228 S CA -0.727 57.636 58.200 0.272 0.000 0.824 228 S CB 2.561 65.861 63.200 0.167 0.000 1.126 228 S HN 0.134 nan 8.310 nan 0.000 0.464 229 W N 1.919 123.418 121.300 0.332 0.000 3.775 229 W HA 0.620 5.280 4.660 0.000 0.000 0.315 229 W C -1.537 175.255 176.519 0.454 0.000 1.169 229 W CA -0.317 57.345 57.345 0.528 0.000 1.266 229 W CB 1.265 31.173 29.460 0.747 0.000 1.269 229 W HN 1.238 nan 8.180 nan 0.000 0.471 230 S N 4.910 120.780 115.700 0.283 0.000 2.542 230 S HA 0.888 5.359 4.470 0.000 0.000 0.293 230 S C -1.545 172.868 174.600 -0.312 0.000 1.089 230 S CA -0.609 57.491 58.200 -0.166 0.000 0.961 230 S CB 2.566 65.722 63.200 -0.073 0.000 1.062 230 S HN 0.649 nan 8.310 nan 0.000 0.483 231 F N 1.081 120.445 119.950 -0.977 0.000 2.601 231 F HA 0.761 5.288 4.527 0.000 0.000 0.309 231 F C -0.666 174.743 175.800 -0.652 0.000 1.089 231 F CA -0.104 57.391 58.000 -0.842 0.000 0.940 231 F CB 2.134 40.302 39.000 -1.387 0.000 1.273 231 F HN 0.834 nan 8.300 nan 0.000 0.450 232 S N 3.363 118.486 115.700 -0.962 0.000 2.541 232 S HA 0.927 5.398 4.470 0.000 0.000 0.271 232 S C -1.718 172.534 174.600 -0.580 0.000 1.133 232 S CA -0.076 57.804 58.200 -0.533 0.000 0.876 232 S CB 1.549 64.565 63.200 -0.307 0.000 1.105 232 S HN 1.365 nan 8.310 nan 0.000 0.470 233 A N 2.298 125.008 122.820 -0.184 0.000 2.540 233 A HA 0.758 5.078 4.320 0.000 0.000 0.297 233 A C -1.044 176.585 177.584 0.075 0.000 1.056 233 A CA -0.552 51.487 52.037 0.004 0.000 0.700 233 A CB 1.789 20.897 19.000 0.179 0.000 1.280 233 A HN 0.654 nan 8.150 nan 0.000 0.398 234 S N 1.892 117.649 115.700 0.096 0.000 2.552 234 S HA 0.603 5.073 4.470 0.000 0.000 0.314 234 S C -1.015 173.655 174.600 0.118 0.000 1.099 234 S CA -0.478 57.773 58.200 0.085 0.000 1.070 234 S CB 1.218 64.448 63.200 0.049 0.000 0.998 234 S HN 0.682 nan 8.310 nan 0.000 0.474 235 L N 6.742 128.031 121.223 0.111 0.000 2.324 235 L HA 0.498 4.838 4.340 0.000 0.000 0.274 235 L C -2.439 174.484 176.870 0.088 0.000 1.012 235 L CA -2.102 52.811 54.840 0.121 0.000 0.859 235 L CB 1.247 43.383 42.059 0.128 0.000 1.224 235 L HN 0.394 nan 8.230 nan 0.000 0.429 236 P HA 0.260 nan 4.420 nan 0.000 0.268 236 P C 0.265 177.600 177.300 0.058 0.000 1.205 236 P CA 0.618 63.753 63.100 0.060 0.000 0.771 236 P CB 1.036 32.769 31.700 0.054 0.000 0.858 237 G N 0.000 108.827 108.800 0.045 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 45.124 45.100 0.040 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925