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 1wbl_1_B 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 0.000 176.623 176.600 0.039 0.000 0.988 1 K CA 0.000 56.309 56.287 0.036 0.000 0.838 1 K CB 0.000 32.524 32.500 0.040 0.000 1.064 2 T N 1.971 116.540 114.554 0.026 0.000 2.855 2 T HA 0.793 5.143 4.350 0.000 0.000 0.281 2 T C -0.329 174.382 174.700 0.019 0.000 1.007 2 T CA -0.606 61.501 62.100 0.012 0.000 1.009 2 T CB 0.865 69.726 68.868 -0.011 0.000 0.983 2 T HN 0.787 nan 8.240 nan 0.000 0.455 3 I N 2.390 122.969 120.570 0.015 0.000 2.582 3 I HA 0.720 4.890 4.170 0.000 0.000 0.292 3 I C -0.842 175.256 176.117 -0.032 0.000 1.066 3 I CA -0.348 60.980 61.300 0.047 0.000 1.053 3 I CB 1.535 39.620 38.000 0.140 0.000 1.241 3 I HN 0.808 nan 8.210 nan 0.000 0.421 4 S N 6.121 121.799 115.700 -0.036 0.000 2.579 4 S HA 0.853 5.323 4.470 0.000 0.000 0.272 4 S C -0.988 173.553 174.600 -0.098 0.000 1.141 4 S CA -0.628 57.460 58.200 -0.187 0.000 0.843 4 S CB 1.985 65.070 63.200 -0.192 0.000 1.122 4 S HN 0.815 nan 8.310 nan 0.000 0.468 5 F N -0.906 118.862 119.950 -0.303 0.000 2.741 5 F HA 0.862 5.389 4.527 0.000 0.000 0.311 5 F C -1.559 173.905 175.800 -0.560 0.000 1.149 5 F CA -0.976 56.746 58.000 -0.463 0.000 0.930 5 F CB 0.839 39.444 39.000 -0.658 0.000 1.312 5 F HN 0.939 nan 8.300 nan 0.000 0.450 6 N N -0.292 118.164 118.700 -0.407 0.000 2.446 6 N HA 0.694 5.434 4.740 0.000 0.000 0.272 6 N C -2.408 172.777 175.510 -0.541 0.000 1.127 6 N CA -0.715 52.095 53.050 -0.401 0.000 0.896 6 N CB 2.076 40.439 38.487 -0.207 0.000 1.658 6 N HN 0.559 nan 8.380 nan 0.000 0.483 7 F N 0.607 120.554 119.950 -0.004 0.000 2.553 7 F HA 0.474 5.002 4.527 0.000 0.000 0.335 7 F C 0.584 176.232 175.800 -0.254 0.000 1.148 7 F CA -0.959 56.931 58.000 -0.183 0.000 0.963 7 F CB 1.712 40.518 39.000 -0.324 0.000 1.217 7 F HN 0.609 nan 8.300 nan 0.000 0.441 8 N N 1.384 120.053 118.700 -0.052 0.000 2.446 8 N HA -0.010 4.730 4.740 0.000 0.000 0.179 8 N C -0.147 175.273 175.510 -0.150 0.000 1.054 8 N CA 0.329 53.343 53.050 -0.060 0.000 0.905 8 N CB 0.255 38.732 38.487 -0.017 0.000 0.973 8 N HN 0.602 nan 8.380 nan 0.000 0.448 9 Q N -0.413 119.192 119.800 -0.326 0.000 2.702 9 Q HA 0.200 4.540 4.340 0.000 0.000 0.289 9 Q C -1.759 173.809 176.000 -0.720 0.000 0.923 9 Q CA -0.685 54.858 55.803 -0.432 0.000 0.787 9 Q CB 0.589 29.243 28.738 -0.140 0.000 1.476 9 Q HN -0.075 nan 8.270 nan 0.000 0.402 10 F N 1.265 121.119 119.950 -0.160 0.000 2.420 10 F HA 0.440 4.967 4.527 0.000 0.000 0.342 10 F C 0.284 175.957 175.800 -0.211 0.000 1.113 10 F CA -0.577 57.269 58.000 -0.257 0.000 1.059 10 F CB 1.026 39.929 39.000 -0.162 0.000 1.128 10 F HN 0.329 nan 8.300 nan 0.000 0.475 11 H N 1.920 121.071 119.070 0.134 0.000 2.489 11 H HA 0.179 4.735 4.556 0.000 0.000 0.322 11 H C -0.228 175.145 175.328 0.075 0.000 1.091 11 H CA -0.762 55.338 56.048 0.088 0.000 1.291 11 H CB 1.125 30.927 29.762 0.067 0.000 1.436 11 H HN 0.627 nan 8.280 nan 0.000 0.480 12 Q N 1.224 121.131 119.800 0.179 0.000 2.304 12 Q HA 0.040 4.380 4.340 0.000 0.000 0.315 12 Q C 0.522 176.572 176.000 0.082 0.000 1.075 12 Q CA 1.318 57.181 55.803 0.101 0.000 0.988 12 Q CB -0.145 28.638 28.738 0.076 0.000 1.146 12 Q HN 1.011 nan 8.270 nan 0.000 0.383 13 N N 2.313 121.042 118.700 0.048 0.000 2.725 13 N HA -0.142 4.598 4.740 0.000 0.000 0.256 13 N C -0.892 174.641 175.510 0.039 0.000 1.087 13 N CA 0.724 53.792 53.050 0.031 0.000 0.690 13 N CB -1.521 36.982 38.487 0.028 0.000 0.891 13 N HN 0.608 nan 8.380 nan 0.000 0.553 14 E N 0.014 120.230 120.200 0.026 0.000 2.324 14 E HA 0.058 4.408 4.350 0.000 0.000 0.271 14 E C 1.000 177.600 176.600 -0.000 0.000 1.028 14 E CA -0.366 56.047 56.400 0.023 0.000 0.890 14 E CB 1.140 30.816 29.700 -0.040 0.000 1.004 14 E HN 0.675 nan 8.360 nan 0.000 0.431 15 E N 2.622 122.833 120.200 0.019 0.000 2.427 15 E HA -0.117 4.233 4.350 0.000 0.000 0.196 15 E C 0.590 177.165 176.600 -0.041 0.000 1.028 15 E CA 0.476 56.871 56.400 -0.008 0.000 0.864 15 E CB 0.475 30.179 29.700 0.007 0.000 0.813 15 E HN 0.406 nan 8.360 nan 0.000 0.514 16 Q N -0.369 119.421 119.800 -0.017 0.000 2.408 16 Q HA 0.183 4.523 4.340 0.000 0.000 0.205 16 Q C 0.477 176.397 176.000 -0.134 0.000 0.919 16 Q CA 0.236 56.005 55.803 -0.057 0.000 0.932 16 Q CB 0.898 29.764 28.738 0.213 0.000 1.058 16 Q HN 0.246 nan 8.270 nan 0.000 0.517 17 L N 0.610 121.776 121.223 -0.093 0.000 2.341 17 L HA 0.439 4.779 4.340 0.000 0.000 0.267 17 L C -0.002 176.825 176.870 -0.072 0.000 1.009 17 L CA -0.780 54.017 54.840 -0.072 0.000 0.819 17 L CB 1.691 43.708 42.059 -0.070 0.000 1.323 17 L HN -0.343 nan 8.230 nan 0.000 0.425 18 K N 3.075 123.443 120.400 -0.054 0.000 2.389 18 K HA 0.432 4.752 4.320 0.000 0.000 0.261 18 K C -1.226 175.355 176.600 -0.032 0.000 1.014 18 K CA -0.838 55.419 56.287 -0.050 0.000 0.920 18 K CB 1.569 34.035 32.500 -0.056 0.000 1.149 18 K HN 0.228 nan 8.250 nan 0.000 0.444 19 L N 2.833 124.032 121.223 -0.038 0.000 2.312 19 L HA 0.338 4.678 4.340 0.000 0.000 0.281 19 L C 0.354 177.209 176.870 -0.026 0.000 1.070 19 L CA 0.040 54.858 54.840 -0.037 0.000 0.805 19 L CB 1.004 43.034 42.059 -0.048 0.000 1.174 19 L HN 0.444 nan 8.230 nan 0.000 0.434 20 Q N 3.053 122.843 119.800 -0.017 0.000 2.413 20 Q HA 0.618 4.958 4.340 0.000 0.000 0.276 20 Q C -0.237 175.755 176.000 -0.014 0.000 1.099 20 Q CA -0.945 54.849 55.803 -0.014 0.000 0.814 20 Q CB 2.654 31.388 28.738 -0.007 0.000 1.379 20 Q HN 0.408 nan 8.270 nan 0.000 0.436 21 R N 0.587 121.078 120.500 -0.015 0.000 3.910 21 R HA -0.229 4.111 4.340 0.000 0.000 0.415 21 R C 0.348 176.642 176.300 -0.010 0.000 0.241 21 R CA 1.824 57.916 56.100 -0.013 0.000 1.327 21 R CB -1.516 28.775 30.300 -0.014 0.000 1.012 21 R HN 0.853 nan 8.270 nan 0.000 0.557 22 D N 1.390 121.788 120.400 -0.004 0.000 2.363 22 D HA 0.197 4.837 4.640 0.000 0.000 0.220 22 D C 0.367 176.666 176.300 -0.001 0.000 0.994 22 D CA 1.031 55.033 54.000 0.003 0.000 0.890 22 D CB -0.139 40.671 40.800 0.016 0.000 0.906 22 D HN 0.583 nan 8.370 nan 0.000 0.530 23 A N 0.490 123.303 122.820 -0.012 0.000 2.546 23 A HA 0.544 4.864 4.320 0.000 0.000 0.243 23 A C 0.802 178.362 177.584 -0.040 0.000 1.063 23 A CA 0.381 52.399 52.037 -0.031 0.000 0.757 23 A CB -0.011 18.963 19.000 -0.044 0.000 0.991 23 A HN 0.271 nan 8.150 nan 0.000 0.503 24 R N 1.594 122.064 120.500 -0.050 0.000 2.817 24 R HA 0.783 5.123 4.340 0.000 0.000 0.268 24 R C -1.157 175.102 176.300 -0.067 0.000 1.027 24 R CA -0.420 55.653 56.100 -0.045 0.000 0.928 24 R CB 0.923 31.213 30.300 -0.017 0.000 1.228 24 R HN 0.822 nan 8.270 nan 0.000 0.469 25 I N 2.547 123.091 120.570 -0.044 0.000 2.382 25 I HA 0.300 4.470 4.170 0.000 0.000 0.285 25 I C 0.853 176.982 176.117 0.020 0.000 1.007 25 I CA -0.814 60.470 61.300 -0.026 0.000 1.142 25 I CB 1.877 39.876 38.000 -0.002 0.000 1.289 25 I HN 0.923 nan 8.210 nan 0.000 0.453 26 S N 3.485 119.203 115.700 0.030 0.000 2.596 26 S HA 0.053 4.523 4.470 0.000 0.000 0.260 26 S C 1.424 176.058 174.600 0.058 0.000 1.336 26 S CA -0.026 58.199 58.200 0.040 0.000 0.993 26 S CB 1.142 64.366 63.200 0.040 0.000 0.923 26 S HN 0.728 nan 8.310 nan 0.000 0.567 27 S N 1.155 116.886 115.700 0.052 0.000 2.382 27 S HA -0.202 4.268 4.470 0.000 0.000 0.228 27 S C 1.387 176.028 174.600 0.069 0.000 1.027 27 S CA 1.008 59.242 58.200 0.057 0.000 0.991 27 S CB -1.053 62.173 63.200 0.044 0.000 0.823 27 S HN 0.929 nan 8.310 nan 0.000 0.469 28 N N 1.293 120.032 118.700 0.066 0.000 2.413 28 N HA 0.120 4.860 4.740 0.000 0.000 0.207 28 N C 0.686 176.251 175.510 0.092 0.000 1.206 28 N CA 0.858 53.950 53.050 0.071 0.000 0.832 28 N CB -0.534 37.987 38.487 0.057 0.000 1.037 28 N HN 0.704 nan 8.380 nan 0.000 0.467 29 S N -1.518 114.250 115.700 0.113 0.000 3.490 29 S HA -0.164 4.306 4.470 0.000 0.000 0.301 29 S C 0.054 174.782 174.600 0.213 0.000 1.233 29 S CA 0.966 59.255 58.200 0.147 0.000 0.914 29 S CB -2.412 nan 63.200 nan 0.000 1.047 29 S HN 0.876 nan 8.310 nan 0.000 0.602 30 V N 0.244 120.265 119.914 0.178 0.000 2.547 30 V HA 0.882 5.002 4.120 0.000 0.000 0.299 30 V C 0.084 176.234 176.094 0.092 0.000 1.040 30 V CA -0.874 61.549 62.300 0.204 0.000 0.913 30 V CB 1.694 33.592 31.823 0.126 0.000 0.992 30 V HN 1.208 nan 8.190 nan 0.000 0.449 31 L N 5.694 126.890 121.223 -0.045 0.000 2.283 31 L HA 0.515 4.855 4.340 0.000 0.000 0.287 31 L C 0.132 176.893 176.870 -0.182 0.000 1.073 31 L CA 0.438 55.078 54.840 -0.333 0.000 0.822 31 L CB 0.298 41.795 42.059 -0.937 0.000 1.186 31 L HN 0.812 nan 8.230 nan 0.000 0.436 32 E N 5.654 125.789 120.200 -0.107 0.000 2.081 32 E HA 0.161 4.511 4.350 0.000 0.000 0.281 32 E C 0.595 177.167 176.600 -0.047 0.000 0.986 32 E CA -0.223 56.149 56.400 -0.047 0.000 0.796 32 E CB 1.335 31.028 29.700 -0.012 0.000 1.085 32 E HN 0.725 nan 8.360 nan 0.000 0.398 33 L N 1.824 123.035 121.223 -0.021 0.000 2.095 33 L HA -0.026 4.314 4.340 0.000 0.000 0.204 33 L C 1.341 178.241 176.870 0.051 0.000 1.080 33 L CA 0.940 55.779 54.840 -0.002 0.000 0.759 33 L CB -0.219 41.838 42.059 -0.002 0.000 0.914 33 L HN 0.511 nan 8.230 nan 0.000 0.439 34 T N -2.634 111.989 114.554 0.116 0.000 2.940 34 T HA 0.298 4.648 4.350 0.000 0.000 0.288 34 T C -0.264 174.485 174.700 0.082 0.000 1.033 34 T CA -0.908 61.268 62.100 0.127 0.000 1.033 34 T CB 2.182 71.198 68.868 0.247 0.000 1.079 34 T HN -0.084 nan 8.240 nan 0.000 0.496 35 K N 0.375 120.820 120.400 0.074 0.000 2.485 35 K HA 0.349 4.669 4.320 0.000 0.000 0.277 35 K C -0.971 175.669 176.600 0.067 0.000 0.990 35 K CA -0.317 56.008 56.287 0.063 0.000 0.994 35 K CB 0.387 32.927 32.500 0.067 0.000 0.906 35 K HN 0.507 nan 8.250 nan 0.000 0.488 36 V N 5.913 125.858 119.914 0.053 0.000 2.509 36 V HA 0.261 4.381 4.120 0.000 0.000 0.289 36 V C -1.129 174.993 176.094 0.047 0.000 1.026 36 V CA -0.727 61.602 62.300 0.049 0.000 0.872 36 V CB 1.594 33.434 31.823 0.029 0.000 1.017 36 V HN 0.513 nan 8.190 nan 0.000 0.436 37 V N 3.530 123.479 119.914 0.058 0.000 2.334 37 V HA 0.582 4.702 4.120 0.000 0.000 0.267 37 V C 0.373 176.494 176.094 0.045 0.000 1.040 37 V CA 0.131 62.461 62.300 0.050 0.000 0.866 37 V CB 0.051 31.906 31.823 0.055 0.000 1.019 37 V HN 1.071 nan 8.190 nan 0.000 0.468 38 N N 3.994 122.715 118.700 0.035 0.000 2.727 38 N HA -0.171 4.569 4.740 0.000 0.000 0.251 38 N C 1.050 176.578 175.510 0.030 0.000 1.040 38 N CA 0.460 53.528 53.050 0.030 0.000 0.712 38 N CB -1.219 37.286 38.487 0.029 0.000 0.912 38 N HN 1.782 nan 8.380 nan 0.000 0.545 39 G N -2.057 106.759 108.800 0.026 0.000 2.184 39 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 39 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 39 G C -0.018 174.891 174.900 0.015 0.000 0.975 39 G CA 0.365 45.475 45.100 0.017 0.000 0.642 39 G HN 0.497 nan 8.290 nan 0.000 0.536 40 V N 2.385 122.323 119.914 0.040 0.000 2.577 40 V HA 0.579 4.699 4.120 0.000 0.000 0.303 40 V C -1.997 174.149 176.094 0.087 0.000 1.042 40 V CA -1.549 60.791 62.300 0.067 0.000 0.872 40 V CB 2.663 34.566 31.823 0.133 0.000 0.998 40 V HN 0.156 nan 8.190 nan 0.000 0.423 41 P HA 0.301 nan 4.420 nan 0.000 0.278 41 P C -0.470 176.938 177.300 0.181 0.000 1.238 41 P CA -0.047 63.112 63.100 0.099 0.000 0.794 41 P CB 1.090 32.815 31.700 0.040 0.000 0.955 42 T N 0.032 114.691 114.554 0.174 0.000 2.945 42 T HA 0.502 4.852 4.350 0.000 0.000 0.286 42 T C 0.333 175.224 174.700 0.318 0.000 1.025 42 T CA -0.675 61.568 62.100 0.237 0.000 1.039 42 T CB 0.814 69.816 68.868 0.223 0.000 1.068 42 T HN 0.518 nan 8.240 nan 0.000 0.497 43 W N 1.487 122.813 121.300 0.045 0.000 1.870 43 W HA 0.390 5.050 4.660 0.000 0.000 0.428 43 W C 0.478 177.012 176.519 0.025 0.000 1.853 43 W CA -1.349 56.015 57.345 0.033 0.000 2.054 43 W CB -1.383 28.078 29.460 0.002 0.000 1.431 43 W HN 0.824 nan 8.180 nan 0.000 0.739 44 N N -0.323 118.175 118.700 -0.337 0.000 2.708 44 N HA -0.250 4.490 4.740 0.000 0.000 0.249 44 N C -1.044 174.369 175.510 -0.161 0.000 1.097 44 N CA 1.298 54.072 53.050 -0.460 0.000 0.710 44 N CB -1.268 36.709 38.487 -0.851 0.000 1.032 44 N HN 0.689 nan 8.380 nan 0.000 0.551 45 S N -1.031 114.647 115.700 -0.037 0.000 2.532 45 S HA 0.814 5.284 4.470 0.000 0.000 0.301 45 S C -0.768 173.845 174.600 0.022 0.000 1.083 45 S CA 0.106 58.313 58.200 0.012 0.000 1.025 45 S CB 1.472 64.713 63.200 0.069 0.000 1.056 45 S HN 0.243 nan 8.310 nan 0.000 0.494 46 T N 2.565 117.125 114.554 0.011 0.000 3.172 46 T HA 0.678 5.028 4.350 0.000 0.000 0.320 46 T C -0.376 174.327 174.700 0.004 0.000 1.085 46 T CA -0.712 61.394 62.100 0.008 0.000 1.052 46 T CB 1.407 70.266 68.868 -0.014 0.000 1.107 46 T HN 0.885 nan 8.240 nan 0.000 0.458 47 G N 1.927 110.731 108.800 0.007 0.000 2.696 47 G HA2 0.787 4.747 3.960 0.000 0.000 0.295 47 G HA3 0.787 4.747 3.960 0.000 0.000 0.295 47 G C -1.550 173.349 174.900 -0.002 0.000 1.398 47 G CA -0.911 44.189 45.100 -0.000 0.000 0.920 47 G HN 0.622 nan 8.290 nan 0.000 0.492 48 R N -0.746 119.758 120.500 0.007 0.000 2.837 48 R HA 0.802 5.142 4.340 0.000 0.000 0.271 48 R C -1.016 175.308 176.300 0.041 0.000 0.993 48 R CA -0.825 55.303 56.100 0.047 0.000 0.931 48 R CB 2.683 33.023 30.300 0.068 0.000 1.206 48 R HN 0.807 nan 8.270 nan 0.000 0.474 49 A N 2.724 125.591 122.820 0.078 0.000 2.476 49 A HA 0.519 4.840 4.320 0.000 0.000 0.280 49 A C -1.445 176.192 177.584 0.088 0.000 1.081 49 A CA -0.662 51.405 52.037 0.050 0.000 0.753 49 A CB 0.896 19.894 19.000 -0.004 0.000 1.248 49 A HN 0.309 nan 8.150 nan 0.000 0.424 50 L N 1.508 122.769 121.223 0.064 0.000 2.333 50 L HA 0.467 4.807 4.340 0.000 0.000 0.269 50 L C -0.071 176.893 176.870 0.156 0.000 1.010 50 L CA -0.744 54.124 54.840 0.046 0.000 0.818 50 L CB 0.871 42.897 42.059 -0.055 0.000 1.306 50 L HN 0.774 nan 8.230 nan 0.000 0.430 51 Y N 1.040 121.387 120.300 0.077 0.000 2.511 51 Y HA 0.249 4.799 4.550 0.000 0.000 0.332 51 Y C 1.168 176.996 175.900 -0.120 0.000 1.177 51 Y CA 0.071 58.118 58.100 -0.089 0.000 1.422 51 Y CB 1.286 39.533 38.460 -0.355 0.000 1.271 51 Y HN 0.733 nan 8.280 nan 0.000 0.550 52 A N 5.644 128.064 122.820 -0.667 0.000 2.209 52 A HA 0.041 4.361 4.320 0.000 0.000 0.212 52 A C 0.485 177.795 177.584 -0.457 0.000 1.158 52 A CA 0.630 52.383 52.037 -0.475 0.000 0.742 52 A CB -0.448 18.328 19.000 -0.374 0.000 0.790 52 A HN 0.655 nan 8.150 nan 0.000 0.472 53 K N 0.816 120.832 120.400 -0.639 0.000 2.324 53 K HA 0.406 4.726 4.320 0.000 0.000 0.253 53 K C -3.063 173.528 176.600 -0.016 0.000 0.932 53 K CA -2.260 53.874 56.287 -0.256 0.000 0.799 53 K CB 2.089 34.478 32.500 -0.185 0.000 1.154 53 K HN -0.004 nan 8.250 nan 0.000 0.425 54 P HA 0.018 nan 4.420 nan 0.000 0.276 54 P C -0.378 176.959 177.300 0.062 0.000 1.230 54 P CA -0.444 62.659 63.100 0.005 0.000 0.776 54 P CB 1.011 32.691 31.700 -0.033 0.000 0.888 55 V N 1.569 121.523 119.914 0.067 0.000 2.427 55 V HA 0.367 4.487 4.120 0.000 0.000 0.286 55 V C -0.033 176.103 176.094 0.069 0.000 1.034 55 V CA -0.880 61.487 62.300 0.112 0.000 0.893 55 V CB 1.291 33.224 31.823 0.183 0.000 0.982 55 V HN 0.541 nan 8.190 nan 0.000 0.452 56 Q N 3.225 123.066 119.800 0.069 0.000 2.323 56 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 56 Q C 0.651 176.709 176.000 0.097 0.000 1.022 56 Q CA -0.061 55.760 55.803 0.030 0.000 0.919 56 Q CB 1.616 30.356 28.738 0.004 0.000 1.220 56 Q HN 1.054 nan 8.270 nan 0.000 0.427 57 V N 2.993 122.978 119.914 0.118 0.000 3.506 57 V HA 0.270 4.390 4.120 0.000 0.000 0.263 57 V C 0.167 176.491 176.094 0.384 0.000 1.203 57 V CA -0.094 62.361 62.300 0.259 0.000 1.133 57 V CB -0.866 31.133 31.823 0.294 0.000 0.802 57 V HN 0.725 nan 8.190 nan 0.000 0.459 58 W N -0.443 120.919 121.300 0.105 0.000 3.275 58 W HA 0.668 5.328 4.660 0.000 0.000 0.306 58 W C -2.610 173.951 176.519 0.070 0.000 1.259 58 W CA -0.968 56.434 57.345 0.094 0.000 1.194 58 W CB 1.390 30.909 29.460 0.098 0.000 1.375 58 W HN 0.063 nan 8.180 nan 0.000 0.564 59 D N 1.049 121.634 120.400 0.308 0.000 2.502 59 D HA 0.506 5.146 4.640 0.000 0.000 0.249 59 D C 1.163 177.637 176.300 0.290 0.000 1.092 59 D CA 0.410 54.465 54.000 0.092 0.000 0.839 59 D CB 2.253 43.109 40.800 0.093 0.000 1.264 59 D HN 0.546 nan 8.370 nan 0.000 0.511 60 S N 2.027 117.785 115.700 0.096 0.000 2.343 60 S HA -0.176 4.294 4.470 0.000 0.000 0.219 60 S C 1.791 176.517 174.600 0.209 0.000 1.033 60 S CA 2.059 60.452 58.200 0.321 0.000 1.014 60 S CB -0.838 62.443 63.200 0.136 0.000 0.915 60 S HN 0.593 nan 8.310 nan 0.000 0.435 61 T N 1.724 116.342 114.554 0.107 0.000 2.684 61 T HA -0.170 4.180 4.350 0.000 0.000 0.267 61 T C 2.134 176.889 174.700 0.091 0.000 1.032 61 T CA 2.599 64.747 62.100 0.080 0.000 1.155 61 T CB -0.797 68.099 68.868 0.047 0.000 0.857 61 T HN 0.827 nan 8.240 nan 0.000 0.457 62 T N -2.405 112.216 114.554 0.111 0.000 3.015 62 T HA 0.459 4.809 4.350 0.000 0.000 0.250 62 T C 1.880 176.654 174.700 0.124 0.000 1.057 62 T CA 0.827 62.988 62.100 0.102 0.000 1.066 62 T CB 0.218 69.140 68.868 0.090 0.000 0.959 62 T HN 0.574 nan 8.240 nan 0.000 0.488 63 G N 1.855 110.770 108.800 0.192 0.000 2.184 63 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 63 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 63 G C -0.075 174.926 174.900 0.169 0.000 0.975 63 G CA 0.048 45.259 45.100 0.184 0.000 0.642 63 G HN 0.677 nan 8.290 nan 0.000 0.536 64 N N -0.220 118.589 118.700 0.183 0.000 2.513 64 N HA 0.423 5.163 4.740 0.000 0.000 0.268 64 N C -0.150 175.506 175.510 0.243 0.000 1.180 64 N CA 0.246 53.393 53.050 0.163 0.000 0.948 64 N CB 2.147 40.712 38.487 0.130 0.000 1.083 64 N HN 0.250 nan 8.380 nan 0.000 0.455 65 V N 1.720 121.760 119.914 0.209 0.000 2.667 65 V HA 0.724 4.844 4.120 0.000 0.000 0.308 65 V C -0.264 175.990 176.094 0.265 0.000 1.048 65 V CA -0.537 61.934 62.300 0.286 0.000 0.928 65 V CB 1.418 33.380 31.823 0.230 0.000 1.004 65 V HN 0.748 nan 8.190 nan 0.000 0.444 66 A N 4.345 127.362 122.820 0.329 0.000 2.304 66 A HA 0.748 5.068 4.320 0.000 0.000 0.271 66 A C 0.243 178.045 177.584 0.363 0.000 1.091 66 A CA -0.188 52.031 52.037 0.303 0.000 0.812 66 A CB 0.644 19.832 19.000 0.312 0.000 1.056 66 A HN 0.959 nan 8.150 nan 0.000 0.489 67 S N -0.307 115.538 115.700 0.241 0.000 2.537 67 S HA 0.809 5.279 4.470 0.000 0.000 0.301 67 S C -0.866 173.855 174.600 0.203 0.000 1.092 67 S CA -0.277 58.010 58.200 0.144 0.000 1.048 67 S CB 0.831 64.031 63.200 0.001 0.000 1.053 67 S HN 0.865 nan 8.310 nan 0.000 0.501 68 F N -0.012 119.985 119.950 0.078 0.000 2.668 68 F HA 0.804 5.331 4.527 0.000 0.000 0.309 68 F C -0.975 174.748 175.800 -0.128 0.000 1.117 68 F CA -0.976 56.952 58.000 -0.119 0.000 0.951 68 F CB 1.350 40.257 39.000 -0.155 0.000 1.323 68 F HN 0.522 nan 8.300 nan 0.000 0.451 69 E N 0.916 121.110 120.200 -0.011 0.000 2.290 69 E HA 0.504 4.854 4.350 0.000 0.000 0.274 69 E C -1.931 174.651 176.600 -0.030 0.000 0.889 69 E CA -0.610 55.766 56.400 -0.039 0.000 0.760 69 E CB 2.305 31.936 29.700 -0.115 0.000 1.206 69 E HN 0.900 nan 8.360 nan 0.000 0.419 70 T N 3.622 118.252 114.554 0.128 0.000 2.881 70 T HA 0.559 4.909 4.350 0.000 0.000 0.290 70 T C -1.254 173.595 174.700 0.248 0.000 1.000 70 T CA -0.551 61.698 62.100 0.249 0.000 0.978 70 T CB 0.777 69.891 68.868 0.410 0.000 0.997 70 T HN 0.441 nan 8.240 nan 0.000 0.443 71 R N 3.033 123.729 120.500 0.327 0.000 2.621 71 R HA 0.780 5.120 4.340 0.000 0.000 0.292 71 R C -1.281 175.335 176.300 0.527 0.000 0.969 71 R CA -0.759 55.494 56.100 0.254 0.000 0.887 71 R CB 1.728 32.084 30.300 0.093 0.000 1.180 71 R HN 0.642 nan 8.270 nan 0.000 0.450 72 F N -1.966 118.122 119.950 0.230 0.000 2.713 72 F HA 0.654 5.181 4.527 0.000 0.000 0.311 72 F C -1.310 174.566 175.800 0.127 0.000 1.141 72 F CA -0.969 57.205 58.000 0.290 0.000 0.939 72 F CB 1.621 40.889 39.000 0.447 0.000 1.325 72 F HN 0.224 nan 8.300 nan 0.000 0.453 73 S N 1.371 117.235 115.700 0.274 0.000 2.513 73 S HA 0.848 5.318 4.470 0.000 0.000 0.299 73 S C -1.280 173.432 174.600 0.186 0.000 1.087 73 S CA -0.599 57.613 58.200 0.020 0.000 1.012 73 S CB 1.656 64.850 63.200 -0.010 0.000 1.044 73 S HN 0.798 nan 8.310 nan 0.000 0.485 74 F N -0.629 119.315 119.950 -0.010 0.000 2.692 74 F HA 0.919 5.446 4.527 0.000 0.000 0.320 74 F C -0.548 175.254 175.800 0.003 0.000 1.123 74 F CA -1.057 56.952 58.000 0.014 0.000 0.961 74 F CB 1.285 40.298 39.000 0.022 0.000 1.383 74 F HN 0.478 nan 8.300 nan 0.000 0.483 75 S N 0.672 116.636 115.700 0.440 0.000 2.546 75 S HA 0.781 5.251 4.470 0.000 0.000 0.272 75 S C -1.687 173.125 174.600 0.354 0.000 1.140 75 S CA -0.565 57.814 58.200 0.298 0.000 0.920 75 S CB 1.026 64.310 63.200 0.139 0.000 1.083 75 S HN 0.684 nan 8.310 nan 0.000 0.476 76 I N 3.427 124.196 120.570 0.331 0.000 2.468 76 I HA 0.544 4.714 4.170 0.000 0.000 0.285 76 I C 0.280 176.467 176.117 0.118 0.000 1.039 76 I CA -0.683 60.742 61.300 0.208 0.000 1.074 76 I CB 1.782 39.964 38.000 0.302 0.000 1.228 76 I HN 0.702 nan 8.210 nan 0.000 0.436 77 R N 4.746 125.258 120.500 0.021 0.000 2.338 77 R HA 0.662 5.002 4.340 0.000 0.000 0.317 77 R C -0.610 175.649 176.300 -0.069 0.000 0.968 77 R CA -0.670 55.419 56.100 -0.018 0.000 0.849 77 R CB 0.951 31.227 30.300 -0.040 0.000 1.128 77 R HN 0.692 nan 8.270 nan 0.000 0.448 78 Q N 3.309 123.069 119.800 -0.067 0.000 2.462 78 Q HA 0.218 4.558 4.340 0.000 0.000 0.247 78 Q C -1.789 174.090 176.000 -0.203 0.000 1.044 78 Q CA -1.822 53.925 55.803 -0.094 0.000 0.803 78 Q CB 2.167 30.899 28.738 -0.010 0.000 1.190 78 Q HN 0.579 nan 8.270 nan 0.000 0.507 79 P HA -0.097 nan 4.420 nan 0.000 0.217 79 P C -0.475 176.428 177.300 -0.663 0.000 1.151 79 P CA 1.003 63.669 63.100 -0.724 0.000 0.828 79 P CB 0.308 31.196 31.700 -1.353 0.000 0.788 80 F N 0.281 120.230 119.950 -0.003 0.000 2.311 80 F HA 0.362 4.889 4.527 0.000 0.000 0.371 80 F C -1.486 174.313 175.800 -0.002 0.000 1.083 80 F CA -2.748 55.244 58.000 -0.013 0.000 1.113 80 F CB 0.667 39.648 39.000 -0.031 0.000 1.349 80 F HN -0.075 nan 8.300 nan 0.000 0.470 81 P HA -0.099 nan 4.420 nan 0.000 0.224 81 P C 1.230 178.578 177.300 0.080 0.000 1.157 81 P CA 0.838 63.986 63.100 0.080 0.000 0.799 81 P CB 0.368 32.095 31.700 0.045 0.000 0.809 82 R N 0.658 121.204 120.500 0.078 0.000 2.206 82 R HA -0.175 4.165 4.340 0.000 0.000 0.240 82 R C -0.193 176.109 176.300 0.003 0.000 1.117 82 R CA 2.056 58.178 56.100 0.036 0.000 0.915 82 R CB -3.149 27.167 30.300 0.026 0.000 0.888 82 R HN 0.368 nan 8.270 nan 0.000 0.432 83 P HA 0.069 nan 4.420 nan 0.000 0.209 83 P C -0.343 176.926 177.300 -0.052 0.000 1.185 83 P CA 0.730 63.733 63.100 -0.163 0.000 0.902 83 P CB 0.210 31.662 31.700 -0.413 0.000 0.750 84 H N -4.101 115.050 119.070 0.134 0.000 3.143 84 H HA 0.314 4.870 4.556 0.000 0.000 0.303 84 H C -3.367 172.086 175.328 0.209 0.000 1.109 84 H CA -1.796 54.362 56.048 0.184 0.000 1.494 84 H CB 0.213 30.142 29.762 0.278 0.000 2.132 84 H HN -0.109 nan 8.280 nan 0.000 0.433 85 P HA 0.507 nan 4.420 nan 0.000 0.272 85 P C -0.703 176.794 177.300 0.329 0.000 1.240 85 P CA 0.163 63.426 63.100 0.272 0.000 0.791 85 P CB 0.923 32.738 31.700 0.192 0.000 0.978 86 A N 0.610 123.591 122.820 0.268 0.000 2.583 86 A HA 0.395 4.715 4.320 0.000 0.000 0.292 86 A C -0.631 177.122 177.584 0.282 0.000 1.045 86 A CA -0.280 51.904 52.037 0.246 0.000 0.672 86 A CB 0.371 19.387 19.000 0.026 0.000 1.283 86 A HN 0.419 nan 8.150 nan 0.000 0.419 87 D N -0.685 119.899 120.400 0.306 0.000 2.455 87 D HA 0.455 5.095 4.640 0.000 0.000 0.228 87 D C 0.760 177.314 176.300 0.424 0.000 1.070 87 D CA 1.588 55.753 54.000 0.274 0.000 0.881 87 D CB 0.944 41.807 40.800 0.105 0.000 1.087 87 D HN 1.536 nan 8.370 nan 0.000 0.498 88 G N -0.134 108.860 108.800 0.323 0.000 2.343 88 G HA2 0.260 4.220 3.960 0.000 0.000 0.465 88 G HA3 0.260 4.220 3.960 0.000 0.000 0.465 88 G C -1.765 172.958 174.900 -0.295 0.000 1.282 88 G CA -0.596 44.597 45.100 0.156 0.000 0.996 88 G HN 0.312 nan 8.290 nan 0.000 0.521 89 L N -1.871 119.175 121.223 -0.295 0.000 2.333 89 L HA 1.015 5.355 4.340 0.000 0.000 0.263 89 L C 0.174 176.886 176.870 -0.264 0.000 1.014 89 L CA -1.265 53.376 54.840 -0.332 0.000 0.820 89 L CB 1.972 43.880 42.059 -0.251 0.000 1.352 89 L HN 1.993 nan 8.230 nan 0.000 0.421 90 V N -0.725 119.082 119.914 -0.178 0.000 2.971 90 V HA 0.668 4.788 4.120 0.000 0.000 0.309 90 V C -1.288 174.899 176.094 0.156 0.000 1.130 90 V CA -0.606 61.667 62.300 -0.045 0.000 0.964 90 V CB 1.770 33.436 31.823 -0.262 0.000 1.029 90 V HN 0.947 nan 8.190 nan 0.000 0.427 91 F N 7.027 127.033 119.950 0.094 0.000 2.415 91 F HA 0.889 5.416 4.527 0.000 0.000 0.348 91 F C -0.834 174.995 175.800 0.049 0.000 1.119 91 F CA -1.022 56.884 58.000 -0.157 0.000 1.069 91 F CB 1.307 40.211 39.000 -0.160 0.000 1.124 91 F HN 0.772 nan 8.300 nan 0.000 0.472 92 F N 5.327 124.682 119.950 -0.991 0.000 2.640 92 F HA 0.827 5.354 4.527 0.000 0.000 0.324 92 F C -1.914 173.455 175.800 -0.718 0.000 1.077 92 F CA -2.124 55.526 58.000 -0.584 0.000 0.965 92 F CB 1.169 39.999 39.000 -0.283 0.000 1.351 92 F HN 0.276 nan 8.300 nan 0.000 0.487 93 I N 1.992 122.368 120.570 -0.323 0.000 2.478 93 I HA 0.747 4.917 4.170 0.000 0.000 0.287 93 I C -0.678 175.460 176.117 0.036 0.000 1.042 93 I CA -0.865 60.242 61.300 -0.321 0.000 1.067 93 I CB 1.530 39.456 38.000 -0.123 0.000 1.233 93 I HN 1.040 nan 8.210 nan 0.000 0.431 94 A N 7.256 130.062 122.820 -0.025 0.000 2.569 94 A HA 0.921 5.241 4.320 0.000 0.000 0.290 94 A C -2.954 174.644 177.584 0.023 0.000 1.136 94 A CA -1.705 50.437 52.037 0.175 0.000 0.710 94 A CB 1.743 20.962 19.000 0.365 0.000 1.303 94 A HN 0.353 nan 8.150 nan 0.000 0.413 95 P HA 0.232 nan 4.420 nan 0.000 0.269 95 P C -2.449 174.792 177.300 -0.098 0.000 1.215 95 P CA -0.651 62.431 63.100 -0.030 0.000 0.780 95 P CB -0.013 31.678 31.700 -0.015 0.000 0.898 96 P HA -0.022 nan 4.420 nan 0.000 0.272 96 P C -0.592 176.640 177.300 -0.113 0.000 1.230 96 P CA 0.067 63.107 63.100 -0.099 0.000 0.788 96 P CB 0.107 31.759 31.700 -0.080 0.000 0.949 97 N N -2.040 116.594 118.700 -0.110 0.000 2.727 97 N HA -0.123 4.617 4.740 0.000 0.000 0.251 97 N C 0.076 175.503 175.510 -0.138 0.000 1.040 97 N CA 0.466 53.453 53.050 -0.105 0.000 0.712 97 N CB -1.540 36.898 38.487 -0.082 0.000 0.912 97 N HN 0.674 nan 8.380 nan 0.000 0.545 98 T N -3.252 111.191 114.554 -0.185 0.000 2.922 98 T HA 0.555 4.905 4.350 0.000 0.000 0.281 98 T C -0.197 174.413 174.700 -0.150 0.000 1.005 98 T CA -0.714 61.217 62.100 -0.282 0.000 0.982 98 T CB 2.446 70.917 68.868 -0.661 0.000 1.158 98 T HN 0.021 nan 8.240 nan 0.000 0.566 99 Q N -0.046 119.691 119.800 -0.105 0.000 2.484 99 Q HA 0.377 4.717 4.340 0.000 0.000 0.285 99 Q C -0.831 175.181 176.000 0.020 0.000 1.097 99 Q CA -0.745 55.041 55.803 -0.028 0.000 0.802 99 Q CB 2.155 30.881 28.738 -0.019 0.000 1.444 99 Q HN 0.830 nan 8.270 nan 0.000 0.429 100 T N 1.498 116.051 114.554 -0.002 0.000 2.792 100 T HA 0.145 4.495 4.350 0.000 0.000 0.286 100 T C 0.703 175.390 174.700 -0.021 0.000 0.970 100 T CA 0.324 62.414 62.100 -0.017 0.000 1.187 100 T CB 0.084 68.935 68.868 -0.028 0.000 0.915 100 T HN 0.638 nan 8.240 nan 0.000 0.529 101 G N 2.527 111.304 108.800 -0.038 0.000 2.481 101 G HA2 0.275 4.235 3.960 0.000 0.000 0.251 101 G HA3 0.275 4.235 3.960 0.000 0.000 0.251 101 G C 0.091 174.927 174.900 -0.106 0.000 1.492 101 G CA -0.478 44.556 45.100 -0.112 0.000 1.060 101 G HN 0.656 nan 8.290 nan 0.000 0.553 102 E N -0.998 119.117 120.200 -0.142 0.000 2.383 102 E HA 0.455 4.805 4.350 0.000 0.000 0.264 102 E C 0.927 177.566 176.600 0.064 0.000 1.050 102 E CA 0.620 56.992 56.400 -0.047 0.000 0.896 102 E CB 0.747 30.392 29.700 -0.093 0.000 0.982 102 E HN 0.504 nan 8.360 nan 0.000 0.424 103 G N 1.557 110.388 108.800 0.051 0.000 2.582 103 G HA2 0.483 4.443 3.960 0.000 0.000 0.232 103 G HA3 0.483 4.443 3.960 0.000 0.000 0.232 103 G C 0.573 175.480 174.900 0.010 0.000 1.458 103 G CA -0.116 44.995 45.100 0.018 0.000 1.062 103 G HN 0.912 nan 8.290 nan 0.000 0.566 104 G N -0.770 107.987 108.800 -0.072 0.000 2.614 104 G HA2 0.028 3.988 3.960 0.000 0.000 0.303 104 G HA3 0.028 3.988 3.960 0.000 0.000 0.303 104 G C 1.462 176.187 174.900 -0.291 0.000 1.270 104 G CA 0.955 45.959 45.100 -0.159 0.000 0.988 104 G HN 1.800 nan 8.290 nan 0.000 0.551 105 G N -1.300 107.275 108.800 -0.376 0.000 2.653 105 G HA2 0.125 4.085 3.960 0.000 0.000 0.212 105 G HA3 0.125 4.085 3.960 0.000 0.000 0.212 105 G C 1.146 175.517 174.900 -0.882 0.000 1.138 105 G CA 1.704 46.487 45.100 -0.529 0.000 0.782 105 G HN 0.607 nan 8.290 nan 0.000 0.535 106 Y N -1.393 118.686 120.300 -0.368 0.000 2.457 106 Y HA 0.315 4.865 4.550 0.000 0.000 0.263 106 Y C 1.031 176.802 175.900 -0.216 0.000 1.164 106 Y CA -1.612 56.320 58.100 -0.281 0.000 1.274 106 Y CB -0.141 38.285 38.460 -0.057 0.000 1.097 106 Y HN 0.154 nan 8.280 nan 0.000 0.523 107 F N -0.685 119.289 119.950 0.041 0.000 3.059 107 F HA -0.297 4.230 4.527 0.000 0.000 0.290 107 F C 1.680 177.405 175.800 -0.124 0.000 0.786 107 F CA 0.989 58.950 58.000 -0.065 0.000 1.060 107 F CB -1.816 37.124 39.000 -0.099 0.000 1.327 107 F HN 0.185 nan 8.300 nan 0.000 0.409 108 G N 0.037 108.861 108.800 0.041 0.000 2.176 108 G HA2 -0.349 3.611 3.960 0.000 0.000 0.253 108 G HA3 -0.349 3.611 3.960 0.000 0.000 0.253 108 G C 0.818 175.620 174.900 -0.164 0.000 0.979 108 G CA 0.507 45.575 45.100 -0.052 0.000 0.641 108 G HN 1.029 nan 8.290 nan 0.000 0.530 109 I N -3.558 116.868 120.570 -0.240 0.000 3.708 109 I HA 0.541 4.711 4.170 0.000 0.000 0.302 109 I C 0.853 176.686 176.117 -0.474 0.000 1.255 109 I CA -0.345 60.661 61.300 -0.490 0.000 1.362 109 I CB 0.369 37.804 38.000 -0.942 0.000 1.100 109 I HN 0.074 nan 8.210 nan 0.000 0.434 110 Y N 3.502 123.544 120.300 -0.431 0.000 2.331 110 Y HA 0.419 4.969 4.550 0.000 0.000 0.338 110 Y C -0.408 175.210 175.900 -0.469 0.000 0.976 110 Y CA -1.297 56.536 58.100 -0.445 0.000 1.137 110 Y CB 0.718 39.031 38.460 -0.245 0.000 1.172 110 Y HN 0.087 nan 8.280 nan 0.000 0.478 111 N N 8.312 126.386 118.700 -1.043 0.000 2.527 111 N HA 0.228 4.968 4.740 0.000 0.000 0.236 111 N C -2.232 172.623 175.510 -1.090 0.000 0.999 111 N CA -1.937 50.625 53.050 -0.813 0.000 0.935 111 N CB 1.521 39.728 38.487 -0.466 0.000 1.132 111 N HN 0.443 nan 8.380 nan 0.000 0.511 112 P HA -0.176 nan 4.420 nan 0.000 0.217 112 P C 1.570 178.637 177.300 -0.387 0.000 1.148 112 P CA 1.175 63.876 63.100 -0.666 0.000 0.828 112 P CB 0.268 31.734 31.700 -0.390 0.000 0.783 113 L N -2.105 118.927 121.223 -0.319 0.000 2.034 113 L HA 0.119 4.459 4.340 0.000 0.000 0.203 113 L C 1.458 178.219 176.870 -0.182 0.000 1.074 113 L CA 1.917 56.640 54.840 -0.195 0.000 0.748 113 L CB -1.440 nan 42.059 nan 0.000 0.905 113 L HN -0.079 nan 8.230 nan 0.000 0.439 114 S N 0.986 116.563 115.700 -0.205 0.000 2.516 114 S HA 0.562 5.032 4.470 0.000 0.000 0.268 114 S C -2.688 171.788 174.600 -0.206 0.000 1.251 114 S CA -1.009 57.106 58.200 -0.141 0.000 1.153 114 S CB 0.759 63.921 63.200 -0.063 0.000 1.009 114 S HN 0.489 nan 8.310 nan 0.000 0.479 115 P HA 0.340 nan 4.420 nan 0.000 0.280 115 P C -1.033 176.226 177.300 -0.068 0.000 1.244 115 P CA -0.394 62.527 63.100 -0.299 0.000 0.784 115 P CB 0.248 31.857 31.700 -0.153 0.000 0.913 116 Y N 1.758 122.095 120.300 0.061 0.000 2.524 116 Y HA 0.754 5.304 4.550 0.000 0.000 0.344 116 Y C -2.626 173.398 175.900 0.206 0.000 1.012 116 Y CA -3.788 54.374 58.100 0.103 0.000 1.068 116 Y CB -0.171 38.339 38.460 0.084 0.000 1.249 116 Y HN 0.238 nan 8.280 nan 0.000 0.468 117 P HA 0.327 nan 4.420 nan 0.000 0.272 117 P C -1.149 176.410 177.300 0.432 0.000 1.230 117 P CA 0.190 63.428 63.100 0.230 0.000 0.788 117 P CB 0.846 32.633 31.700 0.145 0.000 0.949 118 F N -1.781 118.292 119.950 0.206 0.000 2.725 118 F HA 0.466 4.994 4.527 0.000 0.000 0.311 118 F C -2.138 173.759 175.800 0.161 0.000 1.121 118 F CA -1.296 56.840 58.000 0.226 0.000 0.978 118 F CB 0.289 39.481 39.000 0.321 0.000 1.274 118 F HN 0.046 nan 8.300 nan 0.000 0.440 119 V N 2.549 122.681 119.914 0.363 0.000 2.513 119 V HA 0.962 5.082 4.120 0.000 0.000 0.299 119 V C -0.172 176.169 176.094 0.410 0.000 1.035 119 V CA -0.092 62.368 62.300 0.267 0.000 0.889 119 V CB 1.183 33.116 31.823 0.183 0.000 0.988 119 V HN 1.341 nan 8.190 nan 0.000 0.440 120 A N 4.056 127.117 122.820 0.401 0.000 2.549 120 A HA 0.860 5.180 4.320 0.000 0.000 0.297 120 A C -1.382 176.364 177.584 0.271 0.000 1.061 120 A CA -0.527 51.725 52.037 0.358 0.000 0.690 120 A CB 2.052 21.263 19.000 0.353 0.000 1.287 120 A HN 0.590 nan 8.150 nan 0.000 0.402 121 V N 2.161 122.238 119.914 0.272 0.000 2.398 121 V HA 0.520 4.640 4.120 0.000 0.000 0.286 121 V C -0.119 175.947 176.094 -0.046 0.000 1.026 121 V CA -0.310 62.068 62.300 0.130 0.000 0.868 121 V CB 1.236 33.193 31.823 0.223 0.000 0.982 121 V HN 1.022 nan 8.190 nan 0.000 0.443 122 E N 3.777 123.840 120.200 -0.229 0.000 2.244 122 E HA 0.705 5.055 4.350 0.000 0.000 0.266 122 E C -1.685 174.596 176.600 -0.532 0.000 0.914 122 E CA -0.780 55.419 56.400 -0.335 0.000 0.794 122 E CB 2.050 31.609 29.700 -0.235 0.000 1.210 122 E HN 0.398 nan 8.360 nan 0.000 0.414 123 F N 1.412 121.346 119.950 -0.028 0.000 2.443 123 F HA 0.248 4.775 4.527 0.000 0.000 0.369 123 F C -0.314 175.553 175.800 0.111 0.000 1.090 123 F CA -0.902 57.203 58.000 0.174 0.000 1.129 123 F CB 1.232 40.272 39.000 0.066 0.000 1.367 123 F HN 0.438 nan 8.300 nan 0.000 0.465 124 D N 1.424 121.916 120.400 0.153 0.000 2.264 124 D HA 0.191 4.831 4.640 0.000 0.000 0.250 124 D C 0.951 177.193 176.300 -0.097 0.000 1.113 124 D CA 0.183 54.204 54.000 0.034 0.000 0.871 124 D CB 1.722 42.442 40.800 -0.134 0.000 1.167 124 D HN 0.585 nan 8.370 nan 0.000 0.447 125 T N 0.580 115.187 114.554 0.089 0.000 2.971 125 T HA 0.159 4.509 4.350 0.000 0.000 0.252 125 T C 0.489 175.253 174.700 0.107 0.000 1.022 125 T CA -0.347 61.796 62.100 0.072 0.000 0.980 125 T CB 0.085 69.070 68.868 0.195 0.000 1.044 125 T HN 0.225 nan 8.240 nan 0.000 0.501 126 F N 2.774 122.711 119.950 -0.020 0.000 2.444 126 F HA 0.602 5.129 4.527 0.000 0.000 0.342 126 F C 0.145 175.862 175.800 -0.139 0.000 1.121 126 F CA -1.918 56.036 58.000 -0.077 0.000 0.997 126 F CB 1.558 40.509 39.000 -0.082 0.000 1.130 126 F HN -0.114 nan 8.300 nan 0.000 0.454 127 R N 5.343 125.301 120.500 -0.902 0.000 2.309 127 R HA 0.224 4.564 4.340 0.000 0.000 0.331 127 R C -0.741 174.985 176.300 -0.957 0.000 1.116 127 R CA -0.038 55.639 56.100 -0.706 0.000 0.970 127 R CB -0.363 29.628 30.300 -0.514 0.000 1.024 127 R HN 0.777 nan 8.270 nan 0.000 0.472 128 N N 0.402 118.671 118.700 -0.719 0.000 2.413 128 N HA 0.042 4.782 4.740 0.000 0.000 0.266 128 N C 1.241 176.241 175.510 -0.849 0.000 1.238 128 N CA 0.126 52.648 53.050 -0.880 0.000 0.972 128 N CB 0.954 38.501 38.487 -1.567 0.000 1.210 128 N HN 0.569 nan 8.380 nan 0.000 0.547 129 T N -2.235 111.861 114.554 -0.764 0.000 2.699 129 T HA -0.211 4.139 4.350 0.000 0.000 0.268 129 T C 1.368 175.922 174.700 -0.243 0.000 1.036 129 T CA 1.555 63.431 62.100 -0.374 0.000 1.147 129 T CB -0.589 68.186 68.868 -0.155 0.000 0.862 129 T HN 0.800 nan 8.240 nan 0.000 0.446 130 W N 1.494 122.767 121.300 -0.044 0.000 3.180 130 W HA 0.504 5.164 4.660 0.000 0.000 0.254 130 W C -0.456 176.040 176.519 -0.038 0.000 1.318 130 W CA -1.119 56.204 57.345 -0.038 0.000 1.608 130 W CB -0.346 29.094 29.460 -0.035 0.000 1.124 130 W HN -0.040 nan 8.180 nan 0.000 0.694 131 D N 2.324 122.568 120.400 -0.259 0.000 2.181 131 D HA 0.275 4.915 4.640 0.000 0.000 0.248 131 D C -2.012 174.225 176.300 -0.105 0.000 1.020 131 D CA -1.584 52.350 54.000 -0.109 0.000 0.891 131 D CB 2.021 42.735 40.800 -0.144 0.000 1.187 131 D HN -0.153 nan 8.370 nan 0.000 0.443 132 P HA 0.159 nan 4.420 nan 0.000 0.284 132 P C -0.368 176.909 177.300 -0.039 0.000 1.292 132 P CA -0.653 62.371 63.100 -0.128 0.000 0.800 132 P CB 0.849 32.421 31.700 -0.213 0.000 1.188 133 Q N 0.134 119.920 119.800 -0.023 0.000 2.333 133 Q HA 0.112 4.452 4.340 0.000 0.000 0.299 133 Q C -0.211 175.878 176.000 0.149 0.000 1.067 133 Q CA 0.731 56.540 55.803 0.009 0.000 0.943 133 Q CB -0.696 28.032 28.738 -0.017 0.000 1.233 133 Q HN 0.308 nan 8.270 nan 0.000 0.401 134 I N 1.305 121.890 120.570 0.025 0.000 2.822 134 I HA 0.707 4.877 4.170 0.000 0.000 0.312 134 I C -2.279 173.722 176.117 -0.193 0.000 1.011 134 I CA -2.581 58.659 61.300 -0.100 0.000 1.105 134 I CB 0.798 38.671 38.000 -0.212 0.000 1.291 134 I HN 0.466 nan 8.210 nan 0.000 0.474 135 P HA 0.404 nan 4.420 nan 0.000 0.278 135 P C -1.354 175.560 177.300 -0.643 0.000 1.258 135 P CA -0.112 62.597 63.100 -0.651 0.000 0.811 135 P CB 0.524 31.587 31.700 -1.061 0.000 1.063 136 H N -1.138 117.764 119.070 -0.280 0.000 3.046 136 H HA 0.504 5.060 4.556 0.000 0.000 0.361 136 H C -1.029 174.519 175.328 0.367 0.000 1.235 136 H CA -0.943 55.137 56.048 0.053 0.000 1.146 136 H CB 0.575 30.358 29.762 0.036 0.000 1.859 136 H HN 0.154 nan 8.280 nan 0.000 0.548 137 I N 1.090 121.988 120.570 0.546 0.000 2.612 137 I HA 0.550 4.720 4.170 0.000 0.000 0.295 137 I C 0.684 176.907 176.117 0.175 0.000 1.011 137 I CA -0.250 61.166 61.300 0.192 0.000 1.326 137 I CB 1.662 39.703 38.000 0.069 0.000 1.427 137 I HN 0.794 nan 8.210 nan 0.000 0.537 138 G N 4.902 113.727 108.800 0.042 0.000 2.742 138 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 138 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 138 G C -1.302 173.637 174.900 0.065 0.000 1.436 138 G CA -0.557 44.606 45.100 0.105 0.000 0.928 138 G HN 0.441 nan 8.290 nan 0.000 0.520 139 I N 1.870 122.492 120.570 0.087 0.000 2.330 139 I HA 0.280 4.450 4.170 0.000 0.000 0.289 139 I C -0.976 175.206 176.117 0.108 0.000 1.001 139 I CA -0.710 60.651 61.300 0.101 0.000 1.193 139 I CB 1.681 39.740 38.000 0.098 0.000 1.345 139 I HN 0.214 nan 8.210 nan 0.000 0.461 140 D N 6.306 126.793 120.400 0.145 0.000 2.192 140 D HA 0.504 5.144 4.640 0.000 0.000 0.246 140 D C -0.631 175.710 176.300 0.068 0.000 1.042 140 D CA -0.209 53.879 54.000 0.146 0.000 0.847 140 D CB 2.766 43.754 40.800 0.313 0.000 1.186 140 D HN 0.040 nan 8.370 nan 0.000 0.461 141 V N 3.285 123.147 119.914 -0.087 0.000 2.482 141 V HA 0.210 4.330 4.120 0.000 0.000 0.295 141 V C 0.173 176.002 176.094 -0.441 0.000 1.026 141 V CA -0.893 61.276 62.300 -0.218 0.000 0.856 141 V CB 1.381 33.141 31.823 -0.105 0.000 1.001 141 V HN 0.525 nan 8.190 nan 0.000 0.424 142 N N 1.555 119.726 118.700 -0.882 0.000 2.809 142 N HA -0.195 4.545 4.740 0.000 0.000 0.244 142 N C 0.123 175.227 175.510 -0.675 0.000 1.018 142 N CA 1.820 54.351 53.050 -0.865 0.000 0.917 142 N CB -0.683 37.596 38.487 -0.347 0.000 1.130 142 N HN 0.948 nan 8.380 nan 0.000 0.591 143 S N -2.197 113.147 115.700 -0.593 0.000 2.615 143 S HA 0.552 5.022 4.470 0.000 0.000 0.269 143 S C 0.183 174.780 174.600 -0.005 0.000 1.161 143 S CA -0.283 57.749 58.200 -0.281 0.000 0.817 143 S CB 1.359 64.371 63.200 -0.313 0.000 1.131 143 S HN -0.165 nan 8.310 nan 0.000 0.467 144 V N 2.117 121.927 119.914 -0.174 0.000 3.647 144 V HA 0.355 4.475 4.120 0.000 0.000 0.279 144 V C 0.757 176.761 176.094 -0.150 0.000 1.314 144 V CA 0.386 62.644 62.300 -0.070 0.000 1.125 144 V CB -0.276 31.429 31.823 -0.198 0.000 0.907 144 V HN 0.648 nan 8.190 nan 0.000 0.434 145 I N 1.066 121.497 120.570 -0.231 0.000 2.287 145 I HA 0.330 4.500 4.170 0.000 0.000 0.290 145 I C 0.389 176.510 176.117 0.006 0.000 1.069 145 I CA -0.106 61.140 61.300 -0.089 0.000 1.237 145 I CB 0.609 38.537 38.000 -0.121 0.000 1.418 145 I HN 0.089 nan 8.210 nan 0.000 0.481 146 S N 4.517 120.269 115.700 0.087 0.000 2.558 146 S HA -0.051 4.419 4.470 0.000 0.000 0.293 146 S C 1.643 176.267 174.600 0.040 0.000 1.292 146 S CA 0.278 58.525 58.200 0.079 0.000 1.063 146 S CB 0.926 64.190 63.200 0.106 0.000 0.831 146 S HN 0.830 nan 8.310 nan 0.000 0.499 147 T N -0.092 114.481 114.554 0.033 0.000 2.857 147 T HA 0.040 4.390 4.350 0.000 0.000 0.266 147 T C 0.480 175.197 174.700 0.028 0.000 1.048 147 T CA 0.776 62.889 62.100 0.022 0.000 1.139 147 T CB -0.062 68.819 68.868 0.023 0.000 0.874 147 T HN 0.364 nan 8.240 nan 0.000 0.455 148 K N 0.099 120.523 120.400 0.041 0.000 2.422 148 K HA 0.719 5.040 4.320 0.000 0.000 0.251 148 K C -1.227 175.399 176.600 0.043 0.000 0.933 148 K CA -0.447 55.865 56.287 0.042 0.000 0.798 148 K CB 2.576 35.110 32.500 0.056 0.000 1.238 148 K HN 0.070 nan 8.250 nan 0.000 0.428 149 T N 0.908 115.479 114.554 0.029 0.000 2.900 149 T HA 0.697 5.047 4.350 0.000 0.000 0.303 149 T C -1.875 172.858 174.700 0.057 0.000 1.142 149 T CA -0.586 61.524 62.100 0.017 0.000 1.007 149 T CB 1.532 70.330 68.868 -0.117 0.000 1.156 149 T HN 0.264 nan 8.240 nan 0.000 0.490 150 V N 4.940 124.925 119.914 0.118 0.000 2.789 150 V HA 0.626 4.746 4.120 0.000 0.000 0.300 150 V C -2.675 173.554 176.094 0.226 0.000 1.184 150 V CA -2.000 60.396 62.300 0.159 0.000 0.930 150 V CB 2.809 34.745 31.823 0.187 0.000 1.041 150 V HN 0.688 nan 8.190 nan 0.000 0.430 151 P HA 0.496 nan 4.420 nan 0.000 0.281 151 P C -1.439 175.903 177.300 0.070 0.000 1.249 151 P CA -0.200 62.976 63.100 0.126 0.000 0.810 151 P CB 1.229 32.970 31.700 0.069 0.000 1.008 152 F N -2.136 117.707 119.950 -0.179 0.000 2.601 152 F HA 0.567 5.094 4.527 0.000 0.000 0.309 152 F C -0.873 174.802 175.800 -0.208 0.000 1.089 152 F CA -0.963 56.697 58.000 -0.567 0.000 0.940 152 F CB 0.845 39.350 39.000 -0.824 0.000 1.273 152 F HN 0.015 nan 8.300 nan 0.000 0.450 153 T N 4.344 118.940 114.554 0.071 0.000 2.806 153 T HA 0.434 4.784 4.350 0.000 0.000 0.290 153 T C -0.445 174.264 174.700 0.014 0.000 0.966 153 T CA -0.298 61.819 62.100 0.028 0.000 1.060 153 T CB 1.109 70.017 68.868 0.066 0.000 0.927 153 T HN 0.687 nan 8.240 nan 0.000 0.485 154 L N 3.064 124.265 121.223 -0.036 0.000 2.397 154 L HA 0.339 4.679 4.340 0.000 0.000 0.271 154 L C 0.150 176.806 176.870 -0.356 0.000 1.148 154 L CA -0.195 54.595 54.840 -0.083 0.000 0.825 154 L CB 0.774 42.911 42.059 0.130 0.000 1.117 154 L HN 0.514 nan 8.230 nan 0.000 0.456 155 D N 3.141 123.166 120.400 -0.624 0.000 2.456 155 D HA 0.080 4.720 4.640 0.000 0.000 0.219 155 D C -0.309 175.953 176.300 -0.064 0.000 1.126 155 D CA -0.251 53.544 54.000 -0.341 0.000 0.890 155 D CB -0.049 40.593 40.800 -0.263 0.000 1.025 155 D HN 0.374 nan 8.370 nan 0.000 0.511 156 N N 2.851 121.526 118.700 -0.041 0.000 2.394 156 N HA 0.066 4.806 4.740 0.000 0.000 0.277 156 N C 1.331 176.852 175.510 0.018 0.000 1.346 156 N CA 1.388 54.441 53.050 0.005 0.000 0.910 156 N CB 0.193 38.671 38.487 -0.015 0.000 1.201 156 N HN 0.718 nan 8.380 nan 0.000 0.488 157 G N 1.781 110.611 108.800 0.050 0.000 2.189 157 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 157 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 157 G C 0.646 175.579 174.900 0.056 0.000 0.975 157 G CA 0.536 45.663 45.100 0.045 0.000 0.644 157 G HN 0.866 nan 8.290 nan 0.000 0.537 158 G N -0.880 107.964 108.800 0.072 0.000 2.535 158 G HA2 0.603 4.563 3.960 0.000 0.000 0.282 158 G HA3 0.603 4.563 3.960 0.000 0.000 0.282 158 G C 0.227 175.176 174.900 0.082 0.000 1.350 158 G CA -0.586 44.560 45.100 0.077 0.000 1.039 158 G HN 0.613 nan 8.290 nan 0.000 0.509 159 I N 0.252 120.854 120.570 0.054 0.000 2.498 159 I HA 0.544 4.714 4.170 0.000 0.000 0.301 159 I C 0.325 176.348 176.117 -0.156 0.000 0.984 159 I CA -0.656 60.611 61.300 -0.054 0.000 1.204 159 I CB 1.888 39.856 38.000 -0.053 0.000 1.362 159 I HN 0.498 nan 8.210 nan 0.000 0.471 160 A N 5.150 127.663 122.820 -0.512 0.000 2.374 160 A HA 0.671 4.991 4.320 0.000 0.000 0.305 160 A C -1.129 175.951 177.584 -0.840 0.000 1.053 160 A CA -0.768 50.691 52.037 -0.963 0.000 0.726 160 A CB 1.075 19.021 19.000 -1.756 0.000 1.229 160 A HN 0.676 nan 8.150 nan 0.000 0.431 161 N N 0.659 118.961 118.700 -0.663 0.000 2.399 161 N HA 0.606 5.346 4.740 0.000 0.000 0.295 161 N C -1.126 174.069 175.510 -0.525 0.000 1.048 161 N CA -0.291 52.472 53.050 -0.478 0.000 0.886 161 N CB 2.008 40.321 38.487 -0.290 0.000 1.185 161 N HN 0.317 nan 8.380 nan 0.000 0.487 162 V N 1.700 121.274 119.914 -0.567 0.000 2.656 162 V HA 0.475 4.595 4.120 0.000 0.000 0.307 162 V C -0.474 175.404 176.094 -0.361 0.000 1.051 162 V CA -0.769 61.201 62.300 -0.550 0.000 0.893 162 V CB 2.281 33.520 31.823 -0.974 0.000 0.999 162 V HN 0.321 nan 8.190 nan 0.000 0.426 163 V N 6.119 125.921 119.914 -0.187 0.000 2.407 163 V HA 0.540 4.660 4.120 0.000 0.000 0.291 163 V C -0.417 175.635 176.094 -0.069 0.000 1.018 163 V CA -0.345 61.892 62.300 -0.106 0.000 0.842 163 V CB 1.712 33.474 31.823 -0.101 0.000 0.996 163 V HN 0.685 nan 8.190 nan 0.000 0.426 164 I N 4.863 125.417 120.570 -0.028 0.000 2.382 164 I HA 0.490 4.660 4.170 0.000 0.000 0.285 164 I C -0.182 175.885 176.117 -0.084 0.000 1.007 164 I CA -0.413 60.882 61.300 -0.009 0.000 1.142 164 I CB 1.568 39.618 38.000 0.082 0.000 1.289 164 I HN 0.507 nan 8.210 nan 0.000 0.453 165 K N 5.621 125.842 120.400 -0.299 0.000 2.270 165 K HA 0.455 4.775 4.320 0.000 0.000 0.255 165 K C -1.758 174.637 176.600 -0.341 0.000 0.936 165 K CA -0.704 55.331 56.287 -0.419 0.000 0.809 165 K CB 2.052 34.147 32.500 -0.675 0.000 1.131 165 K HN 0.413 nan 8.250 nan 0.000 0.427 166 Y N 3.104 123.079 120.300 -0.540 0.000 2.338 166 Y HA 0.298 4.848 4.550 0.000 0.000 0.333 166 Y C -1.312 174.438 175.900 -0.250 0.000 0.968 166 Y CA -0.987 56.841 58.100 -0.454 0.000 1.123 166 Y CB 1.318 39.197 38.460 -0.968 0.000 1.165 166 Y HN 0.562 nan 8.280 nan 0.000 0.452 167 D N 5.578 125.548 120.400 -0.716 0.000 2.359 167 D HA 0.297 4.937 4.640 0.000 0.000 0.230 167 D C 0.665 176.489 176.300 -0.794 0.000 1.118 167 D CA 0.115 53.792 54.000 -0.538 0.000 0.844 167 D CB 1.971 42.601 40.800 -0.283 0.000 1.059 167 D HN 0.810 nan 8.370 nan 0.000 0.493 168 A N 2.403 124.913 122.820 -0.517 0.000 2.070 168 A HA -0.177 4.143 4.320 0.000 0.000 0.220 168 A C 2.111 179.596 177.584 -0.166 0.000 1.159 168 A CA 1.649 53.524 52.037 -0.271 0.000 0.656 168 A CB -0.185 18.826 19.000 0.017 0.000 0.800 168 A HN 0.537 nan 8.150 nan 0.000 0.453 169 S N -0.136 115.468 115.700 -0.161 0.000 2.357 169 S HA -0.152 4.318 4.470 0.000 0.000 0.221 169 S C 1.909 176.443 174.600 -0.110 0.000 1.031 169 S CA 1.810 59.949 58.200 -0.102 0.000 0.982 169 S CB -1.300 61.848 63.200 -0.085 0.000 0.853 169 S HN 0.745 nan 8.310 nan 0.000 0.458 170 T N -1.122 113.339 114.554 -0.154 0.000 3.081 170 T HA 0.292 4.642 4.350 0.000 0.000 0.255 170 T C 0.572 175.196 174.700 -0.127 0.000 1.113 170 T CA 0.313 62.334 62.100 -0.131 0.000 1.082 170 T CB -0.651 68.132 68.868 -0.142 0.000 0.939 170 T HN 0.498 nan 8.240 nan 0.000 0.506 171 K N 0.555 120.833 120.400 -0.203 0.000 3.160 171 K HA -0.125 4.195 4.320 0.000 0.000 0.280 171 K C -0.524 176.079 176.600 0.005 0.000 1.154 171 K CA 0.393 56.623 56.287 -0.096 0.000 0.822 171 K CB -2.049 30.486 32.500 0.059 0.000 1.239 171 K HN 0.562 nan 8.250 nan 0.000 0.489 172 I N 1.433 121.915 120.570 -0.147 0.000 2.365 172 I HA 0.169 4.339 4.170 0.000 0.000 0.291 172 I C 0.027 176.239 176.117 0.157 0.000 1.004 172 I CA -0.975 60.321 61.300 -0.008 0.000 1.311 172 I CB 0.952 38.882 38.000 -0.116 0.000 1.401 172 I HN -0.018 nan 8.210 nan 0.000 0.491 173 L N 8.459 129.860 121.223 0.296 0.000 2.277 173 L HA 0.371 4.711 4.340 0.000 0.000 0.284 173 L C -0.538 176.512 176.870 0.300 0.000 1.028 173 L CA -0.023 55.030 54.840 0.355 0.000 0.835 173 L CB 0.212 42.449 42.059 0.296 0.000 1.215 173 L HN 0.563 nan 8.230 nan 0.000 0.425 174 H N 3.225 122.332 119.070 0.062 0.000 2.481 174 H HA 0.729 5.285 4.556 0.000 0.000 0.333 174 H C -0.674 174.691 175.328 0.061 0.000 1.066 174 H CA -1.295 54.783 56.048 0.050 0.000 1.209 174 H CB 1.632 31.404 29.762 0.017 0.000 1.445 174 H HN 0.420 nan 8.280 nan 0.000 0.488 175 V N 2.540 122.538 119.914 0.139 0.000 2.680 175 V HA 0.719 4.839 4.120 0.000 0.000 0.309 175 V C -1.091 175.064 176.094 0.102 0.000 1.052 175 V CA -0.668 61.688 62.300 0.094 0.000 0.908 175 V CB 1.635 33.538 31.823 0.132 0.000 1.001 175 V HN 0.677 nan 8.190 nan 0.000 0.431 176 V N 5.985 125.935 119.914 0.060 0.000 2.656 176 V HA 0.644 4.764 4.120 0.000 0.000 0.307 176 V C -0.718 175.381 176.094 0.009 0.000 1.051 176 V CA -0.558 61.771 62.300 0.048 0.000 0.893 176 V CB 1.575 33.397 31.823 -0.001 0.000 0.999 176 V HN 1.026 nan 8.190 nan 0.000 0.426 177 L N 5.780 127.019 121.223 0.026 0.000 2.372 177 L HA 0.831 5.171 4.340 0.000 0.000 0.274 177 L C -0.968 175.807 176.870 -0.158 0.000 0.988 177 L CA -0.097 54.670 54.840 -0.122 0.000 0.833 177 L CB 1.814 43.838 42.059 -0.058 0.000 1.236 177 L HN 0.449 nan 8.230 nan 0.000 0.410 178 V N 5.149 124.857 119.914 -0.342 0.000 2.540 178 V HA 0.484 4.604 4.120 0.000 0.000 0.302 178 V C -0.742 175.105 176.094 -0.410 0.000 1.035 178 V CA -0.333 61.816 62.300 -0.253 0.000 0.873 178 V CB 1.606 33.329 31.823 -0.167 0.000 0.992 178 V HN 0.553 nan 8.190 nan 0.000 0.428 179 F N 6.396 126.313 119.950 -0.055 0.000 2.291 179 F HA 0.397 4.924 4.527 0.000 0.000 0.368 179 F C -0.972 174.795 175.800 -0.055 0.000 1.085 179 F CA -2.156 55.806 58.000 -0.062 0.000 1.165 179 F CB 1.518 40.529 39.000 0.019 0.000 1.429 179 F HN 0.379 nan 8.300 nan 0.000 0.503 180 P HA -0.226 nan 4.420 nan 0.000 0.216 180 P C 1.301 178.626 177.300 0.042 0.000 1.154 180 P CA 1.573 64.682 63.100 0.016 0.000 0.865 180 P CB 0.308 31.994 31.700 -0.024 0.000 0.789 181 S N -0.659 115.080 115.700 0.066 0.000 2.453 181 S HA 0.032 4.502 4.470 0.000 0.000 0.231 181 S C 1.982 176.610 174.600 0.047 0.000 1.005 181 S CA 0.734 58.963 58.200 0.048 0.000 0.949 181 S CB -0.569 62.657 63.200 0.043 0.000 0.774 181 S HN 0.157 nan 8.310 nan 0.000 0.510 182 L N -0.198 121.072 121.223 0.077 0.000 2.408 182 L HA 0.278 4.618 4.340 0.000 0.000 0.215 182 L C 1.779 178.679 176.870 0.051 0.000 1.081 182 L CA 0.521 55.395 54.840 0.057 0.000 0.840 182 L CB -0.254 41.839 42.059 0.057 0.000 1.002 182 L HN 0.454 nan 8.230 nan 0.000 0.468 183 G N 0.879 109.717 108.800 0.062 0.000 2.143 183 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 183 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 183 G C 0.382 175.285 174.900 0.004 0.000 0.981 183 G CA 0.390 45.505 45.100 0.024 0.000 0.665 183 G HN 0.370 nan 8.290 nan 0.000 0.528 184 T N -0.528 114.050 114.554 0.039 0.000 2.889 184 T HA 0.712 5.062 4.350 0.000 0.000 0.291 184 T C 0.258 174.853 174.700 -0.175 0.000 0.995 184 T CA -0.495 61.562 62.100 -0.071 0.000 1.092 184 T CB 2.227 71.106 68.868 0.018 0.000 0.954 184 T HN 0.530 nan 8.240 nan 0.000 0.506 185 I N 2.232 122.565 120.570 -0.395 0.000 2.509 185 I HA 0.487 4.657 4.170 0.000 0.000 0.293 185 I C -1.242 174.560 176.117 -0.525 0.000 1.020 185 I CA -1.267 59.843 61.300 -0.316 0.000 1.088 185 I CB 1.835 39.746 38.000 -0.149 0.000 1.267 185 I HN 0.634 nan 8.210 nan 0.000 0.430 186 Y N 2.466 122.814 120.300 0.079 0.000 2.457 186 Y HA 0.582 5.132 4.550 0.000 0.000 0.343 186 Y C 0.131 176.081 175.900 0.082 0.000 0.994 186 Y CA -0.808 57.360 58.100 0.113 0.000 1.031 186 Y CB 2.396 40.960 38.460 0.174 0.000 1.246 186 Y HN 0.440 nan 8.280 nan 0.000 0.449 187 T N 4.227 118.924 114.554 0.238 0.000 2.900 187 T HA 0.800 5.150 4.350 0.000 0.000 0.295 187 T C -1.680 173.120 174.700 0.167 0.000 1.044 187 T CA -0.550 61.650 62.100 0.166 0.000 0.995 187 T CB 1.003 69.939 68.868 0.114 0.000 1.072 187 T HN 0.683 nan 8.240 nan 0.000 0.473 188 I N 2.555 123.213 120.570 0.148 0.000 2.775 188 I HA 0.723 4.893 4.170 0.000 0.000 0.295 188 I C -1.549 174.647 176.117 0.132 0.000 1.287 188 I CA -0.634 60.744 61.300 0.131 0.000 1.029 188 I CB 1.795 39.871 38.000 0.127 0.000 1.282 188 I HN 0.936 nan 8.210 nan 0.000 0.426 189 A N 4.556 127.442 122.820 0.110 0.000 2.587 189 A HA 0.834 5.154 4.320 0.000 0.000 0.293 189 A C -1.891 175.745 177.584 0.088 0.000 1.087 189 A CA -0.390 51.716 52.037 0.114 0.000 0.692 189 A CB 2.102 21.150 19.000 0.079 0.000 1.291 189 A HN 0.678 nan 8.150 nan 0.000 0.407 190 D N -0.370 120.088 120.400 0.097 0.000 2.653 190 D HA 0.454 5.095 4.640 0.000 0.000 0.258 190 D C -1.390 174.968 176.300 0.096 0.000 1.252 190 D CA -0.330 53.718 54.000 0.081 0.000 0.777 190 D CB 1.206 42.056 40.800 0.082 0.000 1.339 190 D HN 0.462 nan 8.370 nan 0.000 0.422 191 I N 1.737 122.352 120.570 0.076 0.000 2.325 191 I HA 0.415 4.585 4.170 0.000 0.000 0.291 191 I C -0.405 175.778 176.117 0.110 0.000 1.019 191 I CA -0.731 60.621 61.300 0.088 0.000 1.302 191 I CB 1.237 39.265 38.000 0.046 0.000 1.401 191 I HN 0.068 nan 8.210 nan 0.000 0.485 192 V N 4.961 124.986 119.914 0.185 0.000 2.656 192 V HA 0.274 4.394 4.120 0.000 0.000 0.307 192 V C -0.506 175.694 176.094 0.177 0.000 1.051 192 V CA -0.624 61.763 62.300 0.144 0.000 0.893 192 V CB 2.324 34.210 31.823 0.105 0.000 0.999 192 V HN 0.613 nan 8.190 nan 0.000 0.426 193 D N 3.652 124.101 120.400 0.082 0.000 2.493 193 D HA 0.346 4.986 4.640 0.000 0.000 0.235 193 D C 1.112 177.413 176.300 0.002 0.000 1.117 193 D CA -0.234 53.802 54.000 0.061 0.000 0.930 193 D CB 0.966 41.769 40.800 0.005 0.000 1.010 193 D HN 0.463 nan 8.370 nan 0.000 0.514 194 L N 2.247 123.473 121.223 0.006 0.000 2.129 194 L HA -0.176 4.164 4.340 0.000 0.000 0.212 194 L C 2.347 179.174 176.870 -0.072 0.000 1.087 194 L CA 0.978 55.814 54.840 -0.007 0.000 0.757 194 L CB -0.249 41.828 42.059 0.030 0.000 0.896 194 L HN 0.303 nan 8.230 nan 0.000 0.434 195 K N -0.323 119.921 120.400 -0.259 0.000 2.283 195 K HA -0.209 4.111 4.320 0.000 0.000 0.202 195 K C 2.155 178.471 176.600 -0.474 0.000 1.048 195 K CA 1.014 56.859 56.287 -0.737 0.000 0.948 195 K CB 0.201 32.236 32.500 -0.776 0.000 0.742 195 K HN 0.148 nan 8.250 nan 0.000 0.458 196 Q N -0.273 119.400 119.800 -0.212 0.000 2.165 196 Q HA -0.061 4.279 4.340 0.000 0.000 0.197 196 Q C 1.958 177.939 176.000 -0.031 0.000 0.952 196 Q CA 1.322 57.057 55.803 -0.113 0.000 0.848 196 Q CB 0.227 28.920 28.738 -0.075 0.000 0.931 196 Q HN 0.286 nan 8.270 nan 0.000 0.470 197 V N -2.100 117.809 119.914 -0.008 0.000 2.300 197 V HA 0.138 4.258 4.120 0.000 0.000 0.241 197 V C 1.004 177.159 176.094 0.102 0.000 1.034 197 V CA 0.644 62.962 62.300 0.030 0.000 1.021 197 V CB -0.558 31.267 31.823 0.004 0.000 0.662 197 V HN 0.082 nan 8.190 nan 0.000 0.458 198 L N 1.785 123.104 121.223 0.161 0.000 2.352 198 L HA 0.532 4.872 4.340 0.000 0.000 0.269 198 L C -2.139 174.981 176.870 0.416 0.000 1.034 198 L CA -2.095 52.888 54.840 0.238 0.000 0.806 198 L CB 1.355 43.540 42.059 0.211 0.000 1.244 198 L HN 0.125 nan 8.230 nan 0.000 0.447 199 P HA 0.107 nan 4.420 nan 0.000 0.277 199 P C -0.120 177.146 177.300 -0.057 0.000 1.276 199 P CA -0.346 62.869 63.100 0.192 0.000 0.788 199 P CB 0.810 32.544 31.700 0.055 0.000 1.114 200 E N -0.471 119.392 120.200 -0.561 0.000 2.058 200 E HA -0.072 4.278 4.350 0.000 0.000 0.194 200 E C 0.253 176.640 176.600 -0.355 0.000 0.997 200 E CA 1.260 57.119 56.400 -0.901 0.000 0.801 200 E CB -0.169 28.999 29.700 -0.886 0.000 0.746 200 E HN 0.380 nan 8.360 nan 0.000 0.450 201 S N 0.340 115.917 115.700 -0.205 0.000 2.475 201 S HA 0.458 4.928 4.470 0.000 0.000 0.298 201 S C -0.241 174.323 174.600 -0.060 0.000 1.119 201 S CA -0.857 57.282 58.200 -0.101 0.000 1.085 201 S CB 1.960 65.106 63.200 -0.091 0.000 1.028 201 S HN 0.174 nan 8.310 nan 0.000 0.489 202 V N 0.735 120.623 119.914 -0.043 0.000 3.182 202 V HA 0.677 4.797 4.120 0.000 0.000 0.308 202 V C -1.121 174.915 176.094 -0.096 0.000 1.240 202 V CA -1.205 61.060 62.300 -0.059 0.000 1.063 202 V CB 1.802 33.599 31.823 -0.044 0.000 1.076 202 V HN 0.803 nan 8.190 nan 0.000 0.446 203 N N -0.247 118.358 118.700 -0.158 0.000 2.321 203 N HA 0.760 5.500 4.740 0.000 0.000 0.299 203 N C -0.981 174.296 175.510 -0.389 0.000 1.048 203 N CA -0.695 52.233 53.050 -0.204 0.000 0.836 203 N CB 2.360 40.727 38.487 -0.199 0.000 1.269 203 N HN 0.926 nan 8.380 nan 0.000 0.486 204 V N -0.763 118.918 119.914 -0.389 0.000 2.715 204 V HA 1.053 5.173 4.120 0.000 0.000 0.310 204 V C 0.399 176.155 176.094 -0.564 0.000 1.054 204 V CA -0.362 61.556 62.300 -0.636 0.000 0.928 204 V CB 1.029 32.513 31.823 -0.565 0.000 1.007 204 V HN 0.800 nan 8.190 nan 0.000 0.437 205 G N 2.116 110.236 108.800 -1.133 0.000 2.341 205 G HA2 0.608 4.568 3.960 0.000 0.000 0.299 205 G HA3 0.608 4.568 3.960 0.000 0.000 0.299 205 G C -1.946 172.237 174.900 -1.195 0.000 1.274 205 G CA -0.714 43.805 45.100 -0.968 0.000 0.853 205 G HN 0.730 nan 8.290 nan 0.000 0.493 206 F N -0.170 119.587 119.950 -0.322 0.000 2.579 206 F HA 0.874 5.401 4.527 0.000 0.000 0.324 206 F C 0.510 176.332 175.800 0.036 0.000 1.058 206 F CA -0.948 56.963 58.000 -0.149 0.000 0.944 206 F CB 2.596 41.399 39.000 -0.328 0.000 1.245 206 F HN 0.508 nan 8.300 nan 0.000 0.477 207 S N 0.473 116.259 115.700 0.144 0.000 2.536 207 S HA 0.903 5.373 4.470 0.000 0.000 0.271 207 S C -1.443 173.115 174.600 -0.069 0.000 1.134 207 S CA -0.345 57.846 58.200 -0.015 0.000 0.897 207 S CB 1.419 64.480 63.200 -0.231 0.000 1.094 207 S HN 1.040 nan 8.310 nan 0.000 0.473 208 A N 1.929 124.704 122.820 -0.075 0.000 2.587 208 A HA 1.009 5.329 4.320 0.000 0.000 0.293 208 A C -1.026 176.511 177.584 -0.078 0.000 1.087 208 A CA -0.283 51.636 52.037 -0.197 0.000 0.692 208 A CB 1.470 20.264 19.000 -0.343 0.000 1.291 208 A HN 1.587 nan 8.150 nan 0.000 0.407 209 A N 0.139 122.908 122.820 -0.085 0.000 2.549 209 A HA 0.898 5.218 4.320 0.000 0.000 0.297 209 A C -0.148 177.546 177.584 0.183 0.000 1.061 209 A CA 0.134 52.210 52.037 0.065 0.000 0.690 209 A CB 1.150 20.185 19.000 0.058 0.000 1.287 209 A HN 1.981 nan 8.150 nan 0.000 0.402 210 T N -0.784 113.871 114.554 0.168 0.000 2.948 210 T HA 0.711 5.061 4.350 0.000 0.000 0.285 210 T C 0.783 175.526 174.700 0.072 0.000 1.019 210 T CA -0.060 62.158 62.100 0.197 0.000 1.013 210 T CB 1.116 70.108 68.868 0.206 0.000 1.117 210 T HN 1.818 nan 8.240 nan 0.000 0.533 211 G N 0.366 109.218 108.800 0.086 0.000 2.349 211 G HA2 0.217 4.177 3.960 0.000 0.000 0.232 211 G HA3 0.217 4.177 3.960 0.000 0.000 0.232 211 G C -0.353 174.485 174.900 -0.102 0.000 1.240 211 G CA -0.122 44.974 45.100 -0.006 0.000 0.870 211 G HN 0.900 nan 8.290 nan 0.000 0.528 212 D N 1.848 122.136 120.400 -0.186 0.000 2.264 212 D HA 0.340 4.980 4.640 0.000 0.000 0.249 212 D C -1.038 175.061 176.300 -0.336 0.000 1.070 212 D CA -1.596 52.246 54.000 -0.264 0.000 0.912 212 D CB 1.554 42.242 40.800 -0.187 0.000 1.193 212 D HN 0.050 nan 8.370 nan 0.000 0.427 213 P HA -0.153 nan 4.420 nan 0.000 0.216 213 P C 0.565 177.791 177.300 -0.123 0.000 1.153 213 P CA 1.160 63.828 63.100 -0.721 0.000 0.858 213 P CB 0.021 31.346 31.700 -0.625 0.000 0.789 214 S N -1.680 113.956 115.700 -0.106 0.000 2.981 214 S HA 0.140 4.610 4.470 0.000 0.000 0.235 214 S C 1.475 176.083 174.600 0.014 0.000 0.983 214 S CA 0.567 58.755 58.200 -0.020 0.000 1.051 214 S CB -1.310 61.872 63.200 -0.030 0.000 0.814 214 S HN 0.231 nan 8.310 nan 0.000 0.518 215 G N 0.542 109.375 108.800 0.056 0.000 2.801 215 G HA2 0.284 4.244 3.960 0.000 0.000 0.213 215 G HA3 0.284 4.244 3.960 0.000 0.000 0.213 215 G C 0.534 175.535 174.900 0.169 0.000 1.052 215 G CA -0.215 44.935 45.100 0.084 0.000 0.868 215 G HN 0.447 nan 8.290 nan 0.000 0.589 216 K N -1.407 119.142 120.400 0.248 0.000 3.606 216 K HA -0.168 4.152 4.320 0.000 0.000 0.279 216 K C -0.077 176.623 176.600 0.167 0.000 1.137 216 K CA 1.284 57.727 56.287 0.260 0.000 1.058 216 K CB -0.950 31.625 32.500 0.126 0.000 1.343 216 K HN 0.335 nan 8.250 nan 0.000 0.462 217 Q N 1.276 121.173 119.800 0.163 0.000 2.323 217 Q HA 0.149 4.489 4.340 0.000 0.000 0.257 217 Q C 0.693 176.648 176.000 -0.075 0.000 1.022 217 Q CA 0.368 56.153 55.803 -0.030 0.000 0.919 217 Q CB 1.275 29.933 28.738 -0.134 0.000 1.220 217 Q HN 0.216 nan 8.270 nan 0.000 0.427 218 R N 2.313 122.533 120.500 -0.468 0.000 2.237 218 R HA -0.039 4.301 4.340 0.000 0.000 0.219 218 R C 0.222 176.278 176.300 -0.406 0.000 1.080 218 R CA 0.685 56.296 56.100 -0.815 0.000 0.995 218 R CB 0.476 30.185 30.300 -0.985 0.000 0.875 218 R HN 0.426 nan 8.270 nan 0.000 0.462 219 N N -0.101 118.415 118.700 -0.306 0.000 2.322 219 N HA 0.066 4.806 4.740 0.000 0.000 0.194 219 N C -0.664 174.881 175.510 0.057 0.000 1.126 219 N CA 0.257 53.177 53.050 -0.217 0.000 0.845 219 N CB 1.159 39.482 38.487 -0.274 0.000 0.976 219 N HN 0.086 nan 8.380 nan 0.000 0.475 220 A N 0.232 123.105 122.820 0.088 0.000 3.056 220 A HA 0.434 4.754 4.320 0.000 0.000 0.274 220 A C 0.397 178.123 177.584 0.236 0.000 1.661 220 A CA 0.056 52.208 52.037 0.192 0.000 1.363 220 A CB -0.283 18.846 19.000 0.214 0.000 1.139 220 A HN 0.053 nan 8.150 nan 0.000 0.598 221 T N 0.097 114.806 114.554 0.259 0.000 2.739 221 T HA 0.627 4.977 4.350 0.000 0.000 0.303 221 T C -1.586 173.206 174.700 0.155 0.000 1.389 221 T CA 0.026 62.269 62.100 0.238 0.000 1.001 221 T CB 1.343 70.381 68.868 0.282 0.000 1.436 221 T HN 0.911 nan 8.240 nan 0.000 0.500 222 E N -0.571 119.651 120.200 0.035 0.000 2.421 222 E HA 0.425 4.775 4.350 0.000 0.000 0.278 222 E C -1.409 175.017 176.600 -0.289 0.000 1.141 222 E CA -1.064 55.270 56.400 -0.111 0.000 0.880 222 E CB 0.358 30.005 29.700 -0.089 0.000 1.381 222 E HN 0.690 nan 8.360 nan 0.000 0.436 223 T N -1.412 112.973 114.554 -0.282 0.000 2.918 223 T HA 0.524 4.874 4.350 0.000 0.000 0.283 223 T C -0.413 174.025 174.700 -0.435 0.000 1.001 223 T CA -0.515 61.427 62.100 -0.263 0.000 1.041 223 T CB 0.684 69.498 68.868 -0.090 0.000 1.028 223 T HN 0.568 nan 8.240 nan 0.000 0.511 224 H N 0.227 119.325 119.070 0.046 0.000 2.429 224 H HA 0.330 4.886 4.556 0.000 0.000 0.231 224 H C -1.047 174.276 175.328 -0.009 0.000 1.416 224 H CA -0.903 55.155 56.048 0.017 0.000 1.443 224 H CB 0.332 30.092 29.762 -0.003 0.000 1.591 224 H HN 0.567 nan 8.280 nan 0.000 0.507 225 D N 2.028 122.494 120.400 0.111 0.000 2.177 225 D HA 0.294 4.934 4.640 0.000 0.000 0.247 225 D C 0.155 176.514 176.300 0.098 0.000 1.063 225 D CA -0.293 53.749 54.000 0.070 0.000 0.867 225 D CB 2.447 43.293 40.800 0.077 0.000 1.168 225 D HN 0.389 nan 8.370 nan 0.000 0.445 226 I N 2.991 123.562 120.570 0.002 0.000 2.382 226 I HA 0.006 4.176 4.170 0.000 0.000 0.285 226 I C 0.982 177.243 176.117 0.240 0.000 1.007 226 I CA -0.608 60.713 61.300 0.035 0.000 1.142 226 I CB 1.591 39.369 38.000 -0.370 0.000 1.289 226 I HN 0.120 nan 8.210 nan 0.000 0.453 227 L N 4.045 125.427 121.223 0.264 0.000 2.072 227 L HA 0.027 4.368 4.340 0.000 0.000 0.205 227 L C 1.072 178.118 176.870 0.294 0.000 1.079 227 L CA 1.187 56.184 54.840 0.263 0.000 0.752 227 L CB -1.418 40.728 42.059 0.144 0.000 0.906 227 L HN 0.708 nan 8.230 nan 0.000 0.436 228 S N -3.543 112.357 115.700 0.333 0.000 2.625 228 S HA 0.570 5.040 4.470 0.000 0.000 0.271 228 S C -1.881 173.080 174.600 0.601 0.000 1.161 228 S CA -0.761 57.604 58.200 0.275 0.000 0.820 228 S CB 2.584 65.876 63.200 0.155 0.000 1.137 228 S HN 0.144 nan 8.310 nan 0.000 0.470 229 W N 1.718 123.246 121.300 0.380 0.000 3.800 229 W HA 0.649 5.309 4.660 0.000 0.000 0.299 229 W C -1.568 175.191 176.519 0.400 0.000 1.231 229 W CA -0.289 57.392 57.345 0.559 0.000 1.232 229 W CB 1.351 31.324 29.460 0.854 0.000 1.291 229 W HN 1.299 nan 8.180 nan 0.000 0.514 230 S N 4.689 120.593 115.700 0.340 0.000 2.549 230 S HA 0.898 5.368 4.470 0.000 0.000 0.280 230 S C -1.631 172.858 174.600 -0.185 0.000 1.109 230 S CA -0.635 57.485 58.200 -0.135 0.000 0.905 230 S CB 2.685 65.844 63.200 -0.069 0.000 1.081 230 S HN 0.756 nan 8.310 nan 0.000 0.477 231 F N 0.844 120.280 119.950 -0.857 0.000 2.628 231 F HA 0.746 5.273 4.527 0.000 0.000 0.309 231 F C -1.019 174.355 175.800 -0.709 0.000 1.108 231 F CA -0.062 57.487 58.000 -0.751 0.000 0.971 231 F CB 2.004 40.310 39.000 -1.156 0.000 1.279 231 F HN 0.836 nan 8.300 nan 0.000 0.441 232 S N 3.617 118.666 115.700 -1.084 0.000 2.546 232 S HA 0.914 5.384 4.470 0.000 0.000 0.272 232 S C -1.655 172.476 174.600 -0.783 0.000 1.140 232 S CA -0.083 57.676 58.200 -0.735 0.000 0.920 232 S CB 1.384 64.353 63.200 -0.386 0.000 1.083 232 S HN 1.289 nan 8.310 nan 0.000 0.476 233 A N 2.699 125.245 122.820 -0.458 0.000 2.422 233 A HA 0.805 5.125 4.320 0.000 0.000 0.302 233 A C -0.796 176.772 177.584 -0.028 0.000 1.041 233 A CA -0.557 51.376 52.037 -0.174 0.000 0.708 233 A CB 1.942 20.916 19.000 -0.045 0.000 1.257 233 A HN 0.618 nan 8.150 nan 0.000 0.414 234 S N 1.702 117.421 115.700 0.032 0.000 2.640 234 S HA 0.489 4.959 4.470 0.000 0.000 0.320 234 S C -0.885 173.765 174.600 0.082 0.000 1.097 234 S CA -0.307 57.916 58.200 0.039 0.000 1.092 234 S CB 0.537 63.745 63.200 0.013 0.000 0.988 234 S HN 0.615 nan 8.310 nan 0.000 0.470 235 L N 6.790 128.064 121.223 0.086 0.000 2.262 235 L HA 0.416 4.757 4.340 0.000 0.000 0.288 235 L C -1.429 175.487 176.870 0.076 0.000 1.035 235 L CA -2.275 52.628 54.840 0.105 0.000 0.820 235 L CB 1.744 43.870 42.059 0.111 0.000 1.204 235 L HN 0.443 nan 8.230 nan 0.000 0.424 236 P HA -0.033 nan 4.420 nan 0.000 0.228 236 P C 0.530 177.861 177.300 0.053 0.000 1.151 236 P CA 0.463 63.595 63.100 0.052 0.000 0.770 236 P CB 0.351 32.080 31.700 0.047 0.000 0.786 237 G N 0.000 108.840 108.800 0.067 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.137 45.100 0.061 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925