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 2d3s_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 0.000 176.629 176.600 0.049 0.000 0.988 1 K CA 0.000 56.312 56.287 0.041 0.000 0.838 1 K CB 0.000 32.527 32.500 0.046 0.000 1.064 2 T N 2.181 116.757 114.554 0.036 0.000 2.897 2 T HA 0.467 4.817 4.350 0.000 0.000 0.294 2 T C -0.094 174.628 174.700 0.036 0.000 1.004 2 T CA -0.184 61.934 62.100 0.030 0.000 1.106 2 T CB 0.941 69.813 68.868 0.006 0.000 0.949 2 T HN 0.438 nan 8.240 nan 0.000 0.520 3 I N 2.011 122.608 120.570 0.044 0.000 2.686 3 I HA 0.700 4.870 4.170 0.000 0.000 0.295 3 I C -1.042 175.081 176.117 0.010 0.000 1.114 3 I CA -0.387 60.952 61.300 0.064 0.000 1.038 3 I CB 1.803 39.883 38.000 0.134 0.000 1.238 3 I HN 0.791 nan 8.210 nan 0.000 0.420 4 S N 6.112 121.800 115.700 -0.020 0.000 2.556 4 S HA 0.686 5.156 4.470 0.000 0.000 0.280 4 S C -1.233 173.278 174.600 -0.148 0.000 1.141 4 S CA -0.727 57.367 58.200 -0.176 0.000 0.883 4 S CB 1.317 64.406 63.200 -0.185 0.000 1.103 4 S HN 0.772 nan 8.310 nan 0.000 0.453 5 F N 0.089 119.892 119.950 -0.245 0.000 2.629 5 F HA 0.809 5.337 4.527 0.000 0.000 0.316 5 F C -0.780 174.763 175.800 -0.428 0.000 1.081 5 F CA -0.915 56.849 58.000 -0.393 0.000 0.954 5 F CB 1.526 40.175 39.000 -0.585 0.000 1.337 5 F HN 0.808 nan 8.300 nan 0.000 0.474 6 N N 1.059 119.608 118.700 -0.251 0.000 2.455 6 N HA 0.339 5.079 4.740 0.000 0.000 0.285 6 N C -2.483 172.806 175.510 -0.368 0.000 1.080 6 N CA -0.289 52.622 53.050 -0.232 0.000 0.932 6 N CB 1.615 40.008 38.487 -0.157 0.000 1.610 6 N HN 0.607 nan 8.380 nan 0.000 0.493 7 F N 2.796 122.739 119.950 -0.012 0.000 2.366 7 F HA 0.439 4.966 4.527 0.000 0.000 0.366 7 F C 1.454 177.110 175.800 -0.241 0.000 1.096 7 F CA -0.810 57.078 58.000 -0.187 0.000 1.060 7 F CB 1.182 40.002 39.000 -0.301 0.000 1.282 7 F HN 0.411 nan 8.300 nan 0.000 0.450 8 N N 1.777 120.438 118.700 -0.066 0.000 2.463 8 N HA -0.030 4.710 4.740 0.000 0.000 0.181 8 N C 0.110 175.558 175.510 -0.104 0.000 1.078 8 N CA 0.545 53.563 53.050 -0.053 0.000 0.902 8 N CB 0.494 38.962 38.487 -0.032 0.000 0.970 8 N HN 0.634 nan 8.380 nan 0.000 0.451 9 Q N -0.931 118.732 119.800 -0.229 0.000 2.578 9 Q HA 0.286 4.626 4.340 0.000 0.000 0.284 9 Q C -1.836 173.919 176.000 -0.408 0.000 0.960 9 Q CA -0.530 55.145 55.803 -0.215 0.000 0.809 9 Q CB 1.169 29.904 28.738 -0.005 0.000 1.462 9 Q HN -0.132 nan 8.270 nan 0.000 0.392 10 F N 1.308 121.315 119.950 0.095 0.000 2.436 10 F HA 0.463 4.991 4.527 0.000 0.000 0.340 10 F C -0.067 175.845 175.800 0.187 0.000 1.113 10 F CA -0.265 57.768 58.000 0.054 0.000 1.022 10 F CB 1.398 40.404 39.000 0.009 0.000 1.128 10 F HN 0.413 nan 8.300 nan 0.000 0.466 11 H N 1.689 120.905 119.070 0.243 0.000 2.457 11 H HA 0.275 4.831 4.556 0.000 0.000 0.335 11 H C -0.510 174.896 175.328 0.131 0.000 1.115 11 H CA -1.181 54.961 56.048 0.157 0.000 1.219 11 H CB 1.331 31.172 29.762 0.131 0.000 1.471 11 H HN 0.542 nan 8.280 nan 0.000 0.491 12 Q N 0.866 120.790 119.800 0.207 0.000 2.349 12 Q HA 0.044 4.384 4.340 0.000 0.000 0.287 12 Q C 0.697 176.765 176.000 0.112 0.000 1.044 12 Q CA 0.750 56.626 55.803 0.122 0.000 0.918 12 Q CB 0.269 29.052 28.738 0.074 0.000 1.242 12 Q HN 1.013 nan 8.270 nan 0.000 0.405 13 N N 1.216 119.964 118.700 0.079 0.000 2.783 13 N HA -0.150 4.590 4.740 0.000 0.000 0.247 13 N C -0.477 175.086 175.510 0.087 0.000 1.089 13 N CA 0.713 53.801 53.050 0.064 0.000 0.690 13 N CB -1.550 36.969 38.487 0.053 0.000 0.991 13 N HN 0.537 nan 8.380 nan 0.000 0.552 14 E N -0.149 120.112 120.200 0.102 0.000 2.328 14 E HA 0.043 4.393 4.350 0.000 0.000 0.265 14 E C 1.188 177.837 176.600 0.080 0.000 1.057 14 E CA -0.026 56.451 56.400 0.129 0.000 0.916 14 E CB 0.772 30.551 29.700 0.132 0.000 0.993 14 E HN 0.793 nan 8.360 nan 0.000 0.446 15 E N 3.028 123.277 120.200 0.082 0.000 2.338 15 E HA -0.175 4.175 4.350 0.000 0.000 0.197 15 E C 0.863 177.464 176.600 0.002 0.000 1.007 15 E CA 0.682 57.102 56.400 0.033 0.000 0.849 15 E CB 0.402 30.121 29.700 0.033 0.000 0.774 15 E HN 0.395 nan 8.360 nan 0.000 0.506 16 Q N -0.388 119.450 119.800 0.064 0.000 2.389 16 Q HA 0.097 4.437 4.340 0.000 0.000 0.204 16 Q C 0.442 176.416 176.000 -0.045 0.000 0.944 16 Q CA 0.468 56.290 55.803 0.032 0.000 0.908 16 Q CB 0.583 29.532 28.738 0.351 0.000 1.002 16 Q HN 0.303 nan 8.270 nan 0.000 0.493 17 L N 0.707 121.924 121.223 -0.011 0.000 2.334 17 L HA 0.430 4.770 4.340 0.000 0.000 0.273 17 L C -0.082 176.753 176.870 -0.058 0.000 1.013 17 L CA -0.615 54.200 54.840 -0.041 0.000 0.816 17 L CB 1.787 43.809 42.059 -0.062 0.000 1.278 17 L HN -0.234 nan 8.230 nan 0.000 0.431 18 K N 2.617 122.980 120.400 -0.061 0.000 2.293 18 K HA 0.486 4.806 4.320 0.000 0.000 0.267 18 K C -1.404 175.171 176.600 -0.043 0.000 1.010 18 K CA -0.734 55.518 56.287 -0.057 0.000 0.875 18 K CB 1.022 33.480 32.500 -0.070 0.000 1.106 18 K HN 0.281 nan 8.250 nan 0.000 0.450 19 L N 4.078 125.277 121.223 -0.041 0.000 2.289 19 L HA 0.361 4.701 4.340 0.000 0.000 0.285 19 L C -0.233 176.620 176.870 -0.027 0.000 1.049 19 L CA 0.004 54.821 54.840 -0.039 0.000 0.804 19 L CB 1.502 43.535 42.059 -0.044 0.000 1.195 19 L HN 0.633 nan 8.230 nan 0.000 0.428 20 Q N 3.426 123.214 119.800 -0.019 0.000 2.377 20 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 20 Q C -0.161 175.832 176.000 -0.012 0.000 1.077 20 Q CA -0.956 54.838 55.803 -0.014 0.000 0.820 20 Q CB 2.501 31.235 28.738 -0.006 0.000 1.347 20 Q HN 0.391 nan 8.270 nan 0.000 0.444 21 R N 0.726 121.219 120.500 -0.012 0.000 3.853 21 R HA -0.219 4.121 4.340 0.000 0.000 0.440 21 R C 0.372 176.668 176.300 -0.007 0.000 0.241 21 R CA 1.816 57.909 56.100 -0.011 0.000 1.395 21 R CB -1.533 28.761 30.300 -0.011 0.000 0.984 21 R HN 0.860 nan 8.270 nan 0.000 0.570 22 D N 1.572 121.971 120.400 -0.002 0.000 2.363 22 D HA 0.195 4.835 4.640 0.000 0.000 0.220 22 D C 0.453 176.752 176.300 -0.001 0.000 0.994 22 D CA 0.914 54.917 54.000 0.005 0.000 0.890 22 D CB -0.258 40.553 40.800 0.018 0.000 0.906 22 D HN 0.561 nan 8.370 nan 0.000 0.530 23 A N 0.882 123.695 122.820 -0.013 0.000 2.540 23 A HA 0.304 4.624 4.320 0.000 0.000 0.239 23 A C 0.496 178.057 177.584 -0.038 0.000 1.061 23 A CA 0.431 52.447 52.037 -0.034 0.000 0.758 23 A CB 0.226 19.197 19.000 -0.048 0.000 0.991 23 A HN 0.011 nan 8.150 nan 0.000 0.502 24 R N 0.754 121.225 120.500 -0.049 0.000 2.680 24 R HA 0.598 4.938 4.340 0.000 0.000 0.269 24 R C -1.551 174.720 176.300 -0.050 0.000 1.026 24 R CA -0.610 55.468 56.100 -0.036 0.000 0.889 24 R CB 1.079 31.373 30.300 -0.010 0.000 1.241 24 R HN 0.646 nan 8.270 nan 0.000 0.463 25 I N 2.594 123.148 120.570 -0.026 0.000 2.312 25 I HA 0.301 4.471 4.170 0.000 0.000 0.290 25 I C 0.450 176.589 176.117 0.036 0.000 1.008 25 I CA -0.554 60.746 61.300 0.000 0.000 1.226 25 I CB 1.667 39.691 38.000 0.041 0.000 1.371 25 I HN 0.717 nan 8.210 nan 0.000 0.468 26 S N 3.503 119.230 115.700 0.044 0.000 2.608 26 S HA 0.095 4.565 4.470 0.000 0.000 0.261 26 S C 1.363 176.003 174.600 0.066 0.000 1.314 26 S CA -0.128 58.102 58.200 0.050 0.000 0.992 26 S CB 1.333 64.561 63.200 0.048 0.000 0.935 26 S HN 0.738 nan 8.310 nan 0.000 0.564 27 S N 1.377 117.109 115.700 0.053 0.000 2.370 27 S HA -0.219 4.251 4.470 0.000 0.000 0.226 27 S C 1.402 176.040 174.600 0.063 0.000 1.033 27 S CA 1.108 59.339 58.200 0.051 0.000 1.011 27 S CB -1.114 62.107 63.200 0.036 0.000 0.852 27 S HN 0.938 nan 8.310 nan 0.000 0.457 28 N N 1.535 120.274 118.700 0.066 0.000 2.471 28 N HA 0.138 4.878 4.740 0.000 0.000 0.205 28 N C 0.727 176.302 175.510 0.108 0.000 1.251 28 N CA 0.938 54.032 53.050 0.074 0.000 0.843 28 N CB -0.641 37.883 38.487 0.061 0.000 1.044 28 N HN 0.786 nan 8.380 nan 0.000 0.461 29 S N -1.891 113.893 115.700 0.140 0.000 3.315 29 S HA -0.157 4.313 4.470 0.000 0.000 0.283 29 S C 0.143 174.898 174.600 0.258 0.000 1.279 29 S CA 0.854 59.181 58.200 0.211 0.000 0.984 29 S CB -2.505 nan 63.200 nan 0.000 1.184 29 S HN 1.049 nan 8.310 nan 0.000 0.653 30 V N -0.987 119.041 119.914 0.190 0.000 2.547 30 V HA 0.919 5.039 4.120 0.000 0.000 0.299 30 V C 0.210 176.352 176.094 0.080 0.000 1.040 30 V CA -1.101 61.314 62.300 0.192 0.000 0.913 30 V CB 1.733 33.628 31.823 0.121 0.000 0.992 30 V HN 1.211 nan 8.190 nan 0.000 0.449 31 L N 4.198 125.389 121.223 -0.053 0.000 2.295 31 L HA 0.493 4.833 4.340 0.000 0.000 0.288 31 L C 0.220 176.983 176.870 -0.179 0.000 1.079 31 L CA 0.402 55.058 54.840 -0.307 0.000 0.830 31 L CB 0.033 41.574 42.059 -0.863 0.000 1.200 31 L HN 0.850 nan 8.230 nan 0.000 0.438 32 E N 5.633 125.772 120.200 -0.101 0.000 2.046 32 E HA 0.143 4.493 4.350 0.000 0.000 0.279 32 E C 0.728 177.300 176.600 -0.045 0.000 0.989 32 E CA -0.187 56.187 56.400 -0.044 0.000 0.798 32 E CB 1.146 30.842 29.700 -0.007 0.000 1.086 32 E HN 0.733 nan 8.360 nan 0.000 0.399 33 L N 1.857 123.061 121.223 -0.031 0.000 2.056 33 L HA -0.062 4.278 4.340 0.000 0.000 0.207 33 L C 1.368 178.258 176.870 0.034 0.000 1.078 33 L CA 1.037 55.865 54.840 -0.019 0.000 0.749 33 L CB -0.337 41.708 42.059 -0.023 0.000 0.901 33 L HN 0.508 nan 8.230 nan 0.000 0.433 34 T N -2.882 111.733 114.554 0.102 0.000 2.940 34 T HA 0.286 4.636 4.350 0.000 0.000 0.288 34 T C -0.245 174.508 174.700 0.088 0.000 1.033 34 T CA -0.928 61.246 62.100 0.123 0.000 1.033 34 T CB 2.095 71.117 68.868 0.257 0.000 1.079 34 T HN -0.095 nan 8.240 nan 0.000 0.496 35 K N 0.621 121.070 120.400 0.082 0.000 2.472 35 K HA 0.333 4.653 4.320 0.000 0.000 0.280 35 K C -0.844 175.800 176.600 0.073 0.000 1.028 35 K CA -0.250 56.079 56.287 0.070 0.000 1.045 35 K CB 0.227 32.773 32.500 0.077 0.000 0.902 35 K HN 0.522 nan 8.250 nan 0.000 0.478 36 V N 5.884 125.831 119.914 0.055 0.000 2.488 36 V HA 0.349 4.469 4.120 0.000 0.000 0.293 36 V C -1.095 175.026 176.094 0.045 0.000 1.027 36 V CA -0.704 61.624 62.300 0.047 0.000 0.862 36 V CB 1.578 33.417 31.823 0.027 0.000 1.008 36 V HN 0.485 nan 8.190 nan 0.000 0.428 37 V N 4.195 124.141 119.914 0.054 0.000 2.347 37 V HA 0.654 4.774 4.120 0.000 0.000 0.280 37 V C 0.466 176.586 176.094 0.043 0.000 1.021 37 V CA -0.408 61.920 62.300 0.048 0.000 0.847 37 V CB 1.000 32.855 31.823 0.055 0.000 0.990 37 V HN 0.977 nan 8.190 nan 0.000 0.444 38 N N 3.661 122.381 118.700 0.033 0.000 2.735 38 N HA -0.194 4.546 4.740 0.000 0.000 0.248 38 N C 1.138 176.664 175.510 0.027 0.000 1.083 38 N CA 1.512 54.580 53.050 0.029 0.000 0.703 38 N CB -1.236 37.269 38.487 0.030 0.000 1.005 38 N HN 2.090 nan 8.380 nan 0.000 0.550 39 G N -2.235 106.578 108.800 0.023 0.000 2.153 39 G HA2 -0.284 3.677 3.960 0.000 0.000 0.252 39 G HA3 -0.284 3.677 3.960 0.000 0.000 0.252 39 G C -0.129 174.775 174.900 0.006 0.000 0.994 39 G CA 0.401 45.508 45.100 0.012 0.000 0.698 39 G HN 0.554 nan 8.290 nan 0.000 0.521 40 V N 1.975 121.905 119.914 0.026 0.000 2.525 40 V HA 0.542 4.662 4.120 0.000 0.000 0.299 40 V C -1.845 174.285 176.094 0.061 0.000 1.034 40 V CA -1.571 60.753 62.300 0.040 0.000 0.863 40 V CB 2.530 34.415 31.823 0.103 0.000 0.999 40 V HN 0.181 nan 8.190 nan 0.000 0.423 41 P HA 0.269 nan 4.420 nan 0.000 0.275 41 P C -0.389 177.007 177.300 0.160 0.000 1.228 41 P CA 0.131 63.272 63.100 0.069 0.000 0.786 41 P CB 1.208 32.910 31.700 0.003 0.000 0.927 42 T N -0.501 114.159 114.554 0.177 0.000 2.932 42 T HA 0.584 4.934 4.350 0.000 0.000 0.289 42 T C 0.142 175.046 174.700 0.340 0.000 1.039 42 T CA -0.761 61.487 62.100 0.246 0.000 1.024 42 T CB 0.914 69.925 68.868 0.237 0.000 1.090 42 T HN 0.525 nan 8.240 nan 0.000 0.496 43 W N 1.686 123.027 121.300 0.067 0.000 1.833 43 W HA 0.447 5.107 4.660 0.000 0.000 0.390 43 W C 0.411 176.948 176.519 0.031 0.000 1.680 43 W CA -1.110 56.263 57.345 0.047 0.000 1.828 43 W CB -1.483 27.992 29.460 0.025 0.000 1.357 43 W HN 0.932 nan 8.180 nan 0.000 0.720 44 N N -0.109 118.489 118.700 -0.170 0.000 2.727 44 N HA -0.242 4.498 4.740 0.000 0.000 0.249 44 N C -1.251 174.185 175.510 -0.123 0.000 1.048 44 N CA 1.251 54.083 53.050 -0.365 0.000 0.714 44 N CB -1.321 36.700 38.487 -0.776 0.000 0.959 44 N HN 0.745 nan 8.380 nan 0.000 0.544 45 S N -0.709 114.982 115.700 -0.015 0.000 2.526 45 S HA 0.837 5.307 4.470 0.000 0.000 0.293 45 S C -0.789 173.823 174.600 0.020 0.000 1.092 45 S CA 0.084 58.296 58.200 0.020 0.000 0.980 45 S CB 1.648 64.894 63.200 0.076 0.000 1.048 45 S HN 0.244 nan 8.310 nan 0.000 0.483 46 T N 2.334 116.893 114.554 0.008 0.000 2.993 46 T HA 0.764 5.114 4.350 0.000 0.000 0.312 46 T C -0.405 174.296 174.700 0.002 0.000 1.115 46 T CA -0.654 61.448 62.100 0.002 0.000 1.027 46 T CB 1.597 70.457 68.868 -0.013 0.000 1.116 46 T HN 0.991 nan 8.240 nan 0.000 0.464 47 G N 1.679 110.479 108.800 -0.001 0.000 2.720 47 G HA2 0.746 4.706 3.960 0.000 0.000 0.295 47 G HA3 0.746 4.706 3.960 0.000 0.000 0.295 47 G C -1.822 173.077 174.900 -0.001 0.000 1.437 47 G CA -0.944 44.154 45.100 -0.003 0.000 0.886 47 G HN 0.665 nan 8.290 nan 0.000 0.509 48 R N -0.715 119.791 120.500 0.009 0.000 2.808 48 R HA 0.842 5.182 4.340 0.000 0.000 0.272 48 R C -0.971 175.344 176.300 0.025 0.000 0.995 48 R CA -0.899 55.232 56.100 0.051 0.000 0.917 48 R CB 2.575 32.932 30.300 0.096 0.000 1.217 48 R HN 0.912 nan 8.270 nan 0.000 0.471 49 A N 2.181 125.025 122.820 0.041 0.000 2.402 49 A HA 0.626 4.946 4.320 0.000 0.000 0.291 49 A C -1.486 176.098 177.584 0.001 0.000 1.051 49 A CA -0.653 51.380 52.037 -0.006 0.000 0.716 49 A CB 1.089 20.048 19.000 -0.069 0.000 1.223 49 A HN 0.328 nan 8.150 nan 0.000 0.425 50 L N 1.879 123.100 121.223 -0.004 0.000 2.362 50 L HA 0.400 4.740 4.340 0.000 0.000 0.271 50 L C -0.354 176.555 176.870 0.065 0.000 1.002 50 L CA -0.638 54.188 54.840 -0.023 0.000 0.818 50 L CB 1.235 43.243 42.059 -0.085 0.000 1.298 50 L HN 0.812 nan 8.230 nan 0.000 0.420 51 Y N 1.552 121.848 120.300 -0.007 0.000 2.620 51 Y HA 0.163 4.713 4.550 0.000 0.000 0.330 51 Y C 1.272 177.092 175.900 -0.134 0.000 1.186 51 Y CA 0.392 58.418 58.100 -0.124 0.000 1.467 51 Y CB 1.269 39.533 38.460 -0.328 0.000 1.262 51 Y HN 0.769 nan 8.280 nan 0.000 0.550 52 A N 5.744 128.196 122.820 -0.615 0.000 2.019 52 A HA -0.071 4.249 4.320 0.000 0.000 0.219 52 A C 0.798 178.117 177.584 -0.443 0.000 1.164 52 A CA 0.990 52.758 52.037 -0.447 0.000 0.644 52 A CB -0.405 18.376 19.000 -0.366 0.000 0.805 52 A HN 0.702 nan 8.150 nan 0.000 0.449 53 K N 0.913 120.893 120.400 -0.700 0.000 2.156 53 K HA 0.382 4.702 4.320 0.000 0.000 0.271 53 K C -2.800 173.767 176.600 -0.054 0.000 0.995 53 K CA -2.230 53.877 56.287 -0.300 0.000 0.890 53 K CB 1.230 33.601 32.500 -0.214 0.000 1.073 53 K HN 0.137 nan 8.250 nan 0.000 0.454 54 P HA 0.026 nan 4.420 nan 0.000 0.275 54 P C -0.596 176.732 177.300 0.047 0.000 1.228 54 P CA -0.442 62.654 63.100 -0.007 0.000 0.786 54 P CB 1.035 32.713 31.700 -0.037 0.000 0.927 55 V N 0.257 120.194 119.914 0.039 0.000 2.628 55 V HA 0.468 4.588 4.120 0.000 0.000 0.306 55 V C -0.336 175.788 176.094 0.050 0.000 1.045 55 V CA -1.072 61.270 62.300 0.070 0.000 0.905 55 V CB 1.650 33.520 31.823 0.078 0.000 0.997 55 V HN 0.568 nan 8.190 nan 0.000 0.436 56 Q N 2.447 122.286 119.800 0.064 0.000 2.322 56 Q HA 0.461 4.801 4.340 0.000 0.000 0.256 56 Q C 0.484 176.553 176.000 0.116 0.000 0.960 56 Q CA -0.196 55.632 55.803 0.042 0.000 0.934 56 Q CB 1.800 30.548 28.738 0.016 0.000 1.200 56 Q HN 1.058 nan 8.270 nan 0.000 0.435 57 V N 2.771 122.774 119.914 0.149 0.000 3.174 57 V HA 0.305 4.425 4.120 0.000 0.000 0.254 57 V C 0.230 176.575 176.094 0.418 0.000 1.120 57 V CA 0.014 62.486 62.300 0.286 0.000 1.114 57 V CB -0.646 31.363 31.823 0.310 0.000 0.756 57 V HN 0.736 nan 8.190 nan 0.000 0.467 58 W N -0.117 121.244 121.300 0.101 0.000 3.066 58 W HA 0.692 5.353 4.660 0.000 0.000 0.330 58 W C -2.520 174.040 176.519 0.069 0.000 1.253 58 W CA -0.957 56.444 57.345 0.093 0.000 1.187 58 W CB 1.382 30.899 29.460 0.095 0.000 1.434 58 W HN 0.090 nan 8.180 nan 0.000 0.572 59 D N 0.617 121.163 120.400 0.243 0.000 2.549 59 D HA 0.322 4.962 4.640 0.000 0.000 0.251 59 D C 1.046 177.439 176.300 0.155 0.000 1.153 59 D CA -0.220 53.791 54.000 0.019 0.000 0.861 59 D CB 2.169 43.002 40.800 0.055 0.000 1.207 59 D HN 0.358 nan 8.370 nan 0.000 0.543 60 S N 1.699 117.371 115.700 -0.048 0.000 2.442 60 S HA -0.174 4.296 4.470 0.000 0.000 0.236 60 S C 1.602 176.284 174.600 0.136 0.000 1.007 60 S CA 1.164 59.461 58.200 0.161 0.000 0.965 60 S CB -0.372 62.835 63.200 0.012 0.000 0.773 60 S HN 0.516 nan 8.310 nan 0.000 0.504 61 T N 2.790 117.386 114.554 0.070 0.000 2.639 61 T HA -0.081 4.270 4.350 0.000 0.000 0.261 61 T C 2.329 177.078 174.700 0.081 0.000 1.053 61 T CA 2.143 64.280 62.100 0.061 0.000 1.158 61 T CB -0.928 67.960 68.868 0.033 0.000 0.863 61 T HN 0.847 nan 8.240 nan 0.000 0.413 62 T N -1.428 113.181 114.554 0.091 0.000 3.014 62 T HA 0.343 4.693 4.350 0.000 0.000 0.263 62 T C 1.924 176.696 174.700 0.119 0.000 1.078 62 T CA 1.153 63.307 62.100 0.091 0.000 1.135 62 T CB -0.208 68.709 68.868 0.082 0.000 0.895 62 T HN 0.592 nan 8.240 nan 0.000 0.480 63 G N 1.705 110.614 108.800 0.183 0.000 2.225 63 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 63 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 63 G C 0.011 175.034 174.900 0.206 0.000 0.988 63 G CA -0.028 45.200 45.100 0.212 0.000 0.625 63 G HN 0.695 nan 8.290 nan 0.000 0.527 64 N N 0.061 118.870 118.700 0.181 0.000 2.407 64 N HA 0.353 5.093 4.740 0.000 0.000 0.250 64 N C -0.003 175.651 175.510 0.241 0.000 1.236 64 N CA 0.362 53.511 53.050 0.165 0.000 0.879 64 N CB 1.144 39.710 38.487 0.131 0.000 1.088 64 N HN 0.163 nan 8.380 nan 0.000 0.450 65 V N 1.110 121.148 119.914 0.207 0.000 2.667 65 V HA 0.564 4.684 4.120 0.000 0.000 0.308 65 V C 0.242 176.496 176.094 0.265 0.000 1.048 65 V CA -0.894 61.570 62.300 0.273 0.000 0.928 65 V CB 1.609 33.566 31.823 0.223 0.000 1.004 65 V HN 0.763 nan 8.190 nan 0.000 0.444 66 A N 2.674 125.693 122.820 0.331 0.000 2.340 66 A HA 0.691 5.011 4.320 0.000 0.000 0.268 66 A C 0.227 178.037 177.584 0.376 0.000 1.100 66 A CA -0.170 52.054 52.037 0.312 0.000 0.803 66 A CB 0.529 19.725 19.000 0.327 0.000 1.043 66 A HN 0.738 nan 8.150 nan 0.000 0.488 67 S N 0.229 116.079 115.700 0.250 0.000 2.509 67 S HA 0.786 5.256 4.470 0.000 0.000 0.297 67 S C -0.768 173.945 174.600 0.188 0.000 1.118 67 S CA -0.296 57.998 58.200 0.156 0.000 1.074 67 S CB 0.662 63.863 63.200 0.001 0.000 1.038 67 S HN 0.793 nan 8.310 nan 0.000 0.498 68 F N 0.208 120.196 119.950 0.063 0.000 2.685 68 F HA 0.832 5.359 4.527 0.000 0.000 0.315 68 F C -0.855 174.833 175.800 -0.185 0.000 1.126 68 F CA -1.030 56.882 58.000 -0.147 0.000 0.950 68 F CB 1.337 40.211 39.000 -0.212 0.000 1.360 68 F HN 0.508 nan 8.300 nan 0.000 0.469 69 E N 0.606 120.755 120.200 -0.086 0.000 2.321 69 E HA 0.496 4.846 4.350 0.000 0.000 0.278 69 E C -1.966 174.555 176.600 -0.131 0.000 0.902 69 E CA -0.617 55.711 56.400 -0.120 0.000 0.758 69 E CB 2.421 32.021 29.700 -0.166 0.000 1.213 69 E HN 0.929 nan 8.360 nan 0.000 0.426 70 T N 3.147 117.714 114.554 0.022 0.000 2.912 70 T HA 0.593 4.943 4.350 0.000 0.000 0.299 70 T C -1.397 173.418 174.700 0.191 0.000 1.052 70 T CA -0.584 61.598 62.100 0.137 0.000 0.996 70 T CB 0.915 69.966 68.868 0.306 0.000 1.070 70 T HN 0.447 nan 8.240 nan 0.000 0.465 71 R N 2.775 123.463 120.500 0.313 0.000 2.628 71 R HA 0.764 5.105 4.340 0.000 0.000 0.288 71 R C -1.365 175.262 176.300 0.545 0.000 0.980 71 R CA -0.780 55.462 56.100 0.237 0.000 0.891 71 R CB 1.796 32.148 30.300 0.087 0.000 1.188 71 R HN 0.650 nan 8.270 nan 0.000 0.450 72 F N -2.027 118.071 119.950 0.247 0.000 2.713 72 F HA 0.621 5.148 4.527 0.000 0.000 0.311 72 F C -1.257 174.606 175.800 0.105 0.000 1.141 72 F CA -0.981 57.185 58.000 0.277 0.000 0.939 72 F CB 1.644 40.864 39.000 0.368 0.000 1.325 72 F HN 0.214 nan 8.300 nan 0.000 0.453 73 S N 1.523 117.382 115.700 0.264 0.000 2.513 73 S HA 0.834 5.304 4.470 0.000 0.000 0.299 73 S C -1.191 173.520 174.600 0.185 0.000 1.087 73 S CA -0.597 57.623 58.200 0.033 0.000 1.012 73 S CB 1.515 64.718 63.200 0.006 0.000 1.044 73 S HN 0.746 nan 8.310 nan 0.000 0.485 74 F N -0.360 119.596 119.950 0.009 0.000 2.706 74 F HA 0.920 5.447 4.527 0.000 0.000 0.328 74 F C -0.462 175.349 175.800 0.018 0.000 1.123 74 F CA -1.159 56.848 58.000 0.012 0.000 0.978 74 F CB 1.319 40.320 39.000 0.001 0.000 1.404 74 F HN 0.463 nan 8.300 nan 0.000 0.497 75 S N 0.931 116.897 115.700 0.443 0.000 2.603 75 S HA 0.690 5.160 4.470 0.000 0.000 0.274 75 S C -1.644 173.156 174.600 0.333 0.000 1.168 75 S CA -0.530 57.843 58.200 0.290 0.000 0.963 75 S CB 0.624 63.900 63.200 0.125 0.000 1.078 75 S HN 0.693 nan 8.310 nan 0.000 0.477 76 I N 4.440 125.217 120.570 0.345 0.000 2.389 76 I HA 0.509 4.679 4.170 0.000 0.000 0.288 76 I C 0.192 176.362 176.117 0.088 0.000 0.999 76 I CA -0.630 60.780 61.300 0.184 0.000 1.129 76 I CB 1.675 39.834 38.000 0.265 0.000 1.288 76 I HN 0.459 nan 8.210 nan 0.000 0.444 77 R N 5.647 126.142 120.500 -0.009 0.000 2.295 77 R HA 0.401 4.741 4.340 0.000 0.000 0.324 77 R C -0.844 175.399 176.300 -0.095 0.000 0.968 77 R CA -0.530 55.545 56.100 -0.042 0.000 0.837 77 R CB 1.163 31.428 30.300 -0.058 0.000 1.133 77 R HN 0.588 nan 8.270 nan 0.000 0.450 78 Q N 5.193 124.942 119.800 -0.086 0.000 2.560 78 Q HA 0.207 4.547 4.340 0.000 0.000 0.238 78 Q C -1.882 173.999 176.000 -0.197 0.000 1.079 78 Q CA -1.843 53.893 55.803 -0.111 0.000 0.866 78 Q CB 1.875 30.595 28.738 -0.030 0.000 1.153 78 Q HN 0.482 nan 8.270 nan 0.000 0.530 79 P HA -0.118 nan 4.420 nan 0.000 0.217 79 P C -0.482 176.491 177.300 -0.545 0.000 1.150 79 P CA 1.091 63.813 63.100 -0.630 0.000 0.832 79 P CB 0.318 31.328 31.700 -1.150 0.000 0.787 80 F N -0.135 119.810 119.950 -0.007 0.000 2.311 80 F HA 0.332 4.859 4.527 0.000 0.000 0.371 80 F C -1.386 174.411 175.800 -0.005 0.000 1.083 80 F CA -2.960 55.030 58.000 -0.016 0.000 1.113 80 F CB 0.433 39.414 39.000 -0.032 0.000 1.349 80 F HN -0.047 nan 8.300 nan 0.000 0.470 81 P HA -0.088 nan 4.420 nan 0.000 0.221 81 P C 1.693 179.033 177.300 0.068 0.000 1.155 81 P CA 0.809 63.955 63.100 0.076 0.000 0.812 81 P CB 0.606 32.331 31.700 0.041 0.000 0.801 82 R N 0.623 121.157 120.500 0.057 0.000 2.113 82 R HA -0.080 4.260 4.340 0.000 0.000 0.231 82 R C 0.079 176.361 176.300 -0.031 0.000 1.129 82 R CA 2.014 58.120 56.100 0.010 0.000 0.915 82 R CB -2.563 27.732 30.300 -0.008 0.000 0.837 82 R HN 0.267 nan 8.270 nan 0.000 0.430 83 P HA -0.062 nan 4.420 nan 0.000 0.205 83 P C -0.531 176.626 177.300 -0.238 0.000 1.193 83 P CA 1.411 64.336 63.100 -0.292 0.000 0.929 83 P CB 0.011 31.466 31.700 -0.409 0.000 0.772 84 H N -6.136 113.017 119.070 0.140 0.000 3.249 84 H HA 0.235 4.791 4.556 0.000 0.000 0.327 84 H C -3.283 172.184 175.328 0.232 0.000 1.498 84 H CA -1.690 54.473 56.048 0.191 0.000 1.637 84 H CB -0.330 29.601 29.762 0.281 0.000 2.475 84 H HN -0.073 nan 8.280 nan 0.000 0.370 85 P HA 0.431 nan 4.420 nan 0.000 0.271 85 P C -0.652 176.842 177.300 0.324 0.000 1.233 85 P CA 0.075 63.340 63.100 0.275 0.000 0.789 85 P CB 0.875 32.680 31.700 0.175 0.000 0.951 86 A N 0.736 123.702 122.820 0.244 0.000 2.605 86 A HA 0.417 4.737 4.320 0.000 0.000 0.294 86 A C -0.330 177.403 177.584 0.248 0.000 1.062 86 A CA -0.370 51.782 52.037 0.191 0.000 0.682 86 A CB 0.904 19.848 19.000 -0.093 0.000 1.278 86 A HN 0.462 nan 8.150 nan 0.000 0.410 87 D N -0.206 120.356 120.400 0.269 0.000 2.469 87 D HA 0.413 5.053 4.640 0.000 0.000 0.240 87 D C 0.811 177.345 176.300 0.389 0.000 1.087 87 D CA 1.574 55.700 54.000 0.209 0.000 0.876 87 D CB 1.452 42.254 40.800 0.002 0.000 1.160 87 D HN 1.382 nan 8.370 nan 0.000 0.497 88 G N 0.778 109.813 108.800 0.392 0.000 2.347 88 G HA2 0.248 4.208 3.960 0.000 0.000 0.341 88 G HA3 0.248 4.208 3.960 0.000 0.000 0.341 88 G C -1.826 173.032 174.900 -0.071 0.000 1.287 88 G CA -0.459 44.837 45.100 0.325 0.000 0.984 88 G HN 0.184 nan 8.290 nan 0.000 0.526 89 L N -2.040 119.106 121.223 -0.129 0.000 2.359 89 L HA 1.021 5.361 4.340 0.000 0.000 0.256 89 L C -0.002 176.751 176.870 -0.196 0.000 1.026 89 L CA -1.108 53.596 54.840 -0.227 0.000 0.828 89 L CB 1.943 43.889 42.059 -0.188 0.000 1.406 89 L HN 2.023 nan 8.230 nan 0.000 0.413 90 V N -1.293 118.552 119.914 -0.115 0.000 3.114 90 V HA 0.698 4.818 4.120 0.000 0.000 0.308 90 V C -1.361 174.858 176.094 0.209 0.000 1.168 90 V CA -0.606 61.697 62.300 0.006 0.000 1.015 90 V CB 1.880 33.555 31.823 -0.246 0.000 1.050 90 V HN 0.991 nan 8.190 nan 0.000 0.433 91 F N 5.551 125.584 119.950 0.138 0.000 2.436 91 F HA 0.908 5.435 4.527 0.000 0.000 0.340 91 F C -0.881 174.955 175.800 0.060 0.000 1.113 91 F CA -1.330 56.598 58.000 -0.120 0.000 1.022 91 F CB 1.437 40.402 39.000 -0.058 0.000 1.128 91 F HN 0.778 nan 8.300 nan 0.000 0.466 92 F N 5.061 124.371 119.950 -1.067 0.000 2.650 92 F HA 0.832 5.359 4.527 0.000 0.000 0.320 92 F C -1.957 173.398 175.800 -0.741 0.000 1.091 92 F CA -1.959 55.635 58.000 -0.677 0.000 0.962 92 F CB 1.217 40.001 39.000 -0.360 0.000 1.363 92 F HN 0.278 nan 8.300 nan 0.000 0.482 93 I N 2.031 122.447 120.570 -0.256 0.000 2.478 93 I HA 0.764 4.934 4.170 0.000 0.000 0.287 93 I C -0.564 175.624 176.117 0.118 0.000 1.042 93 I CA -0.783 60.379 61.300 -0.231 0.000 1.067 93 I CB 1.518 39.467 38.000 -0.085 0.000 1.233 93 I HN 1.040 nan 8.210 nan 0.000 0.431 94 A N 7.209 130.064 122.820 0.059 0.000 2.564 94 A HA 0.933 5.253 4.320 0.000 0.000 0.288 94 A C -2.976 174.640 177.584 0.054 0.000 1.164 94 A CA -1.696 50.471 52.037 0.218 0.000 0.712 94 A CB 1.649 20.890 19.000 0.402 0.000 1.303 94 A HN 0.357 nan 8.150 nan 0.000 0.418 95 P HA 0.292 nan 4.420 nan 0.000 0.272 95 P C -2.491 174.755 177.300 -0.090 0.000 1.223 95 P CA -0.882 62.207 63.100 -0.018 0.000 0.784 95 P CB 0.068 31.766 31.700 -0.002 0.000 0.923 96 P HA -0.039 nan 4.420 nan 0.000 0.272 96 P C -0.250 176.982 177.300 -0.112 0.000 1.230 96 P CA 0.277 63.320 63.100 -0.096 0.000 0.788 96 P CB 0.195 31.849 31.700 -0.077 0.000 0.949 97 N N -2.528 116.106 118.700 -0.110 0.000 2.741 97 N HA -0.116 4.624 4.740 0.000 0.000 0.250 97 N C 0.266 175.692 175.510 -0.140 0.000 1.115 97 N CA 1.317 54.303 53.050 -0.105 0.000 0.724 97 N CB -2.450 35.987 38.487 -0.082 0.000 1.090 97 N HN 0.679 nan 8.380 nan 0.000 0.558 98 T N -2.967 111.458 114.554 -0.215 0.000 2.874 98 T HA 0.488 4.838 4.350 0.000 0.000 0.281 98 T C 0.329 174.922 174.700 -0.179 0.000 0.994 98 T CA -0.397 61.501 62.100 -0.335 0.000 1.015 98 T CB 2.550 70.898 68.868 -0.868 0.000 1.028 98 T HN 0.126 nan 8.240 nan 0.000 0.523 99 Q N 0.022 119.759 119.800 -0.105 0.000 2.297 99 Q HA 0.459 4.799 4.340 0.000 0.000 0.268 99 Q C -0.606 175.412 176.000 0.030 0.000 1.045 99 Q CA -0.442 55.345 55.803 -0.026 0.000 0.861 99 Q CB 1.416 30.146 28.738 -0.013 0.000 1.344 99 Q HN 0.846 nan 8.270 nan 0.000 0.452 100 T N 1.861 116.420 114.554 0.009 0.000 2.905 100 T HA 0.342 4.692 4.350 0.000 0.000 0.299 100 T C 0.368 175.072 174.700 0.006 0.000 1.024 100 T CA 0.539 62.641 62.100 0.004 0.000 1.151 100 T CB 0.216 69.076 68.868 -0.013 0.000 0.987 100 T HN 0.681 nan 8.240 nan 0.000 0.535 101 G N 2.025 110.818 108.800 -0.013 0.000 2.630 101 G HA2 0.339 4.299 3.960 0.000 0.000 0.223 101 G HA3 0.339 4.299 3.960 0.000 0.000 0.223 101 G C -0.096 174.770 174.900 -0.057 0.000 1.434 101 G CA -0.582 44.479 45.100 -0.064 0.000 1.057 101 G HN 0.577 nan 8.290 nan 0.000 0.570 102 E N -0.094 120.064 120.200 -0.072 0.000 2.398 102 E HA 0.287 4.638 4.350 0.000 0.000 0.263 102 E C 0.856 177.507 176.600 0.086 0.000 1.046 102 E CA 0.113 56.517 56.400 0.007 0.000 0.908 102 E CB 1.214 30.916 29.700 0.003 0.000 0.963 102 E HN 0.433 nan 8.360 nan 0.000 0.431 103 G N 0.864 109.699 108.800 0.059 0.000 2.666 103 G HA2 0.430 4.390 3.960 0.000 0.000 0.207 103 G HA3 0.430 4.390 3.960 0.000 0.000 0.207 103 G C 0.574 175.474 174.900 -0.001 0.000 1.481 103 G CA 0.241 45.352 45.100 0.018 0.000 1.071 103 G HN 0.698 nan 8.290 nan 0.000 0.572 104 G N -0.812 107.937 108.800 -0.086 0.000 2.594 104 G HA2 0.039 3.999 3.960 0.000 0.000 0.297 104 G HA3 0.039 3.999 3.960 0.000 0.000 0.297 104 G C 1.449 176.152 174.900 -0.328 0.000 1.273 104 G CA 0.931 45.919 45.100 -0.186 0.000 0.974 104 G HN 1.786 nan 8.290 nan 0.000 0.552 105 G N -1.397 107.150 108.800 -0.422 0.000 2.653 105 G HA2 0.108 4.068 3.960 0.000 0.000 0.212 105 G HA3 0.108 4.068 3.960 0.000 0.000 0.212 105 G C 1.155 175.555 174.900 -0.832 0.000 1.138 105 G CA 1.687 46.440 45.100 -0.579 0.000 0.782 105 G HN 0.590 nan 8.290 nan 0.000 0.535 106 Y N -1.374 118.733 120.300 -0.320 0.000 2.457 106 Y HA 0.317 4.867 4.550 0.000 0.000 0.263 106 Y C 1.124 176.934 175.900 -0.150 0.000 1.164 106 Y CA -1.626 56.347 58.100 -0.211 0.000 1.274 106 Y CB -0.154 38.293 38.460 -0.023 0.000 1.097 106 Y HN 0.160 nan 8.280 nan 0.000 0.523 107 F N -0.813 119.166 119.950 0.048 0.000 2.945 107 F HA -0.328 4.199 4.527 0.000 0.000 0.334 107 F C 1.753 177.486 175.800 -0.111 0.000 0.683 107 F CA 1.152 59.117 58.000 -0.058 0.000 1.044 107 F CB -1.723 37.221 39.000 -0.093 0.000 1.478 107 F HN 0.163 nan 8.300 nan 0.000 0.324 108 G N 0.111 108.946 108.800 0.059 0.000 2.157 108 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 108 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 108 G C 0.755 175.567 174.900 -0.147 0.000 0.979 108 G CA 0.414 45.495 45.100 -0.032 0.000 0.650 108 G HN 1.022 nan 8.290 nan 0.000 0.529 109 I N -3.738 116.699 120.570 -0.222 0.000 4.035 109 I HA 0.546 4.716 4.170 0.000 0.000 0.321 109 I C 0.782 176.634 176.117 -0.443 0.000 1.289 109 I CA -0.468 60.531 61.300 -0.501 0.000 1.236 109 I CB 0.365 37.770 38.000 -0.991 0.000 1.076 109 I HN 0.055 nan 8.210 nan 0.000 0.418 110 Y N 3.054 123.141 120.300 -0.356 0.000 2.341 110 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 110 Y C -0.728 174.939 175.900 -0.387 0.000 1.014 110 Y CA -1.213 56.687 58.100 -0.332 0.000 1.111 110 Y CB 1.091 39.447 38.460 -0.174 0.000 1.194 110 Y HN 0.089 nan 8.280 nan 0.000 0.462 111 N N 7.639 125.778 118.700 -0.934 0.000 2.573 111 N HA 0.406 5.146 4.740 0.000 0.000 0.262 111 N C -2.494 172.495 175.510 -0.868 0.000 1.029 111 N CA -2.370 50.264 53.050 -0.692 0.000 0.882 111 N CB 1.917 40.176 38.487 -0.380 0.000 1.204 111 N HN 0.273 nan 8.380 nan 0.000 0.519 112 P HA -0.143 nan 4.420 nan 0.000 0.216 112 P C 1.137 178.243 177.300 -0.325 0.000 1.153 112 P CA 1.148 63.925 63.100 -0.538 0.000 0.858 112 P CB 0.277 31.790 31.700 -0.311 0.000 0.789 113 L N -1.451 119.620 121.223 -0.253 0.000 2.265 113 L HA -0.062 4.278 4.340 0.000 0.000 0.215 113 L C 0.377 177.160 176.870 -0.145 0.000 1.117 113 L CA 1.233 55.977 54.840 -0.160 0.000 0.782 113 L CB -0.655 41.331 42.059 -0.121 0.000 0.914 113 L HN 0.105 nan 8.230 nan 0.000 0.441 114 S N -2.647 112.939 115.700 -0.191 0.000 2.828 114 S HA 0.290 4.760 4.470 0.000 0.000 0.149 114 S C -2.765 171.728 174.600 -0.178 0.000 0.924 114 S CA -1.192 56.929 58.200 -0.132 0.000 1.044 114 S CB 0.204 63.367 63.200 -0.062 0.000 1.595 114 S HN -0.184 nan 8.310 nan 0.000 0.454 115 P HA 0.306 nan 4.420 nan 0.000 0.267 115 P C -0.685 176.537 177.300 -0.130 0.000 1.205 115 P CA -0.012 62.868 63.100 -0.367 0.000 0.765 115 P CB -0.096 31.407 31.700 -0.329 0.000 0.828 116 Y N 2.927 123.227 120.300 0.000 0.000 2.487 116 Y HA 0.743 5.293 4.550 0.000 0.000 0.337 116 Y C -2.459 173.522 175.900 0.134 0.000 1.076 116 Y CA -3.775 54.360 58.100 0.058 0.000 1.115 116 Y CB -0.213 38.285 38.460 0.064 0.000 1.235 116 Y HN 0.259 nan 8.280 nan 0.000 0.468 117 P HA 0.349 nan 4.420 nan 0.000 0.274 117 P C -1.110 176.415 177.300 0.376 0.000 1.246 117 P CA 0.143 63.333 63.100 0.150 0.000 0.795 117 P CB 1.021 32.780 31.700 0.098 0.000 1.006 118 F N -2.541 117.520 119.950 0.185 0.000 2.769 118 F HA 0.528 5.056 4.527 0.000 0.000 0.313 118 F C -2.275 173.611 175.800 0.144 0.000 1.146 118 F CA -1.291 56.833 58.000 0.206 0.000 0.934 118 F CB 0.356 39.522 39.000 0.277 0.000 1.283 118 F HN 0.062 nan 8.300 nan 0.000 0.443 119 V N 1.970 122.162 119.914 0.464 0.000 2.531 119 V HA 0.933 5.053 4.120 0.000 0.000 0.301 119 V C -0.411 175.933 176.094 0.417 0.000 1.034 119 V CA -0.145 62.355 62.300 0.334 0.000 0.865 119 V CB 1.107 33.050 31.823 0.200 0.000 0.995 119 V HN 1.339 nan 8.190 nan 0.000 0.424 120 A N 4.256 127.326 122.820 0.416 0.000 2.498 120 A HA 0.925 5.245 4.320 0.000 0.000 0.298 120 A C -1.353 176.380 177.584 0.247 0.000 1.075 120 A CA -0.618 51.603 52.037 0.307 0.000 0.714 120 A CB 2.261 21.388 19.000 0.212 0.000 1.299 120 A HN 0.618 nan 8.150 nan 0.000 0.407 121 V N 2.452 122.514 119.914 0.247 0.000 2.350 121 V HA 0.381 4.501 4.120 0.000 0.000 0.285 121 V C -0.105 175.948 176.094 -0.069 0.000 1.014 121 V CA -0.343 62.039 62.300 0.137 0.000 0.831 121 V CB 1.014 33.017 31.823 0.301 0.000 1.000 121 V HN 1.020 nan 8.190 nan 0.000 0.433 122 E N 4.177 124.222 120.200 -0.257 0.000 2.227 122 E HA 0.689 5.039 4.350 0.000 0.000 0.268 122 E C -1.540 174.654 176.600 -0.677 0.000 0.990 122 E CA -0.738 55.409 56.400 -0.423 0.000 0.856 122 E CB 1.761 31.227 29.700 -0.390 0.000 1.159 122 E HN 0.393 nan 8.360 nan 0.000 0.401 123 F N 1.215 121.118 119.950 -0.078 0.000 2.552 123 F HA 0.221 4.748 4.527 0.000 0.000 0.369 123 F C -0.456 175.382 175.800 0.063 0.000 1.112 123 F CA -0.937 57.132 58.000 0.115 0.000 1.129 123 F CB 1.322 40.323 39.000 0.003 0.000 1.360 123 F HN 0.428 nan 8.300 nan 0.000 0.473 124 D N 1.602 122.043 120.400 0.068 0.000 2.295 124 D HA 0.165 4.805 4.640 0.000 0.000 0.248 124 D C 0.998 177.246 176.300 -0.088 0.000 1.154 124 D CA 0.202 54.201 54.000 -0.002 0.000 0.857 124 D CB 1.536 42.136 40.800 -0.332 0.000 1.117 124 D HN 0.580 nan 8.370 nan 0.000 0.468 125 T N 0.727 115.346 114.554 0.108 0.000 3.023 125 T HA 0.191 4.542 4.350 0.000 0.000 0.253 125 T C 0.345 175.111 174.700 0.110 0.000 1.038 125 T CA -0.414 61.733 62.100 0.077 0.000 0.962 125 T CB -0.012 68.966 68.868 0.182 0.000 1.018 125 T HN 0.220 nan 8.240 nan 0.000 0.521 126 F N 1.992 121.919 119.950 -0.039 0.000 2.540 126 F HA 0.613 5.140 4.527 0.000 0.000 0.317 126 F C -0.241 175.466 175.800 -0.154 0.000 1.104 126 F CA -1.695 56.243 58.000 -0.103 0.000 0.913 126 F CB 1.838 40.759 39.000 -0.131 0.000 1.170 126 F HN -0.146 nan 8.300 nan 0.000 0.450 127 R N 5.882 125.770 120.500 -1.021 0.000 2.248 127 R HA 0.271 4.611 4.340 0.000 0.000 0.337 127 R C -0.477 175.322 176.300 -0.835 0.000 1.106 127 R CA -0.261 55.410 56.100 -0.715 0.000 0.959 127 R CB -0.172 29.818 30.300 -0.516 0.000 1.075 127 R HN 0.740 nan 8.270 nan 0.000 0.480 128 N N 0.701 119.016 118.700 -0.642 0.000 2.364 128 N HA -0.015 4.725 4.740 0.000 0.000 0.264 128 N C 1.100 176.135 175.510 -0.792 0.000 1.263 128 N CA 0.379 52.923 53.050 -0.843 0.000 0.959 128 N CB 1.103 38.564 38.487 -1.710 0.000 1.204 128 N HN 0.598 nan 8.380 nan 0.000 0.550 129 T N -2.556 111.573 114.554 -0.708 0.000 2.929 129 T HA -0.135 4.215 4.350 0.000 0.000 0.271 129 T C 1.406 176.001 174.700 -0.175 0.000 1.085 129 T CA 1.012 62.921 62.100 -0.319 0.000 1.125 129 T CB -0.422 68.377 68.868 -0.114 0.000 0.874 129 T HN 0.798 nan 8.240 nan 0.000 0.494 130 W N 0.942 122.219 121.300 -0.039 0.000 3.278 130 W HA 0.528 5.188 4.660 0.000 0.000 0.308 130 W C -0.641 175.859 176.519 -0.033 0.000 1.253 130 W CA -1.236 56.089 57.345 -0.033 0.000 1.759 130 W CB -0.098 29.343 29.460 -0.032 0.000 1.093 130 W HN -0.100 nan 8.180 nan 0.000 0.648 131 D N 2.799 123.083 120.400 -0.193 0.000 2.229 131 D HA 0.264 4.905 4.640 0.000 0.000 0.249 131 D C -1.911 174.332 176.300 -0.095 0.000 1.027 131 D CA -1.433 52.526 54.000 -0.068 0.000 0.923 131 D CB 1.731 42.494 40.800 -0.062 0.000 1.174 131 D HN -0.136 nan 8.370 nan 0.000 0.443 132 P HA 0.106 nan 4.420 nan 0.000 0.297 132 P C -0.287 176.974 177.300 -0.066 0.000 1.307 132 P CA -0.618 62.406 63.100 -0.127 0.000 0.773 132 P CB 0.902 32.491 31.700 -0.186 0.000 1.265 133 Q N 0.058 119.836 119.800 -0.036 0.000 2.354 133 Q HA 0.057 4.397 4.340 0.000 0.000 0.310 133 Q C -0.440 175.626 176.000 0.110 0.000 1.104 133 Q CA 0.313 56.114 55.803 -0.004 0.000 0.968 133 Q CB -0.094 28.636 28.738 -0.013 0.000 1.251 133 Q HN 0.297 nan 8.270 nan 0.000 0.411 134 I N 0.725 121.305 120.570 0.016 0.000 2.750 134 I HA 0.628 4.798 4.170 0.000 0.000 0.308 134 I C -2.559 173.463 176.117 -0.158 0.000 1.016 134 I CA -2.859 58.413 61.300 -0.046 0.000 1.098 134 I CB 1.012 38.929 38.000 -0.138 0.000 1.279 134 I HN 0.464 nan 8.210 nan 0.000 0.454 135 P HA 0.394 nan 4.420 nan 0.000 0.276 135 P C -1.326 175.670 177.300 -0.506 0.000 1.244 135 P CA -0.050 62.713 63.100 -0.561 0.000 0.801 135 P CB 0.486 31.591 31.700 -0.992 0.000 1.006 136 H N -1.042 117.906 119.070 -0.204 0.000 3.037 136 H HA 0.508 5.064 4.556 0.000 0.000 0.355 136 H C -1.193 174.352 175.328 0.361 0.000 1.263 136 H CA -0.946 55.168 56.048 0.110 0.000 1.129 136 H CB 0.584 30.388 29.762 0.070 0.000 1.861 136 H HN 0.159 nan 8.280 nan 0.000 0.546 137 I N 1.107 121.981 120.570 0.506 0.000 2.440 137 I HA 0.515 4.685 4.170 0.000 0.000 0.294 137 I C 0.575 176.800 176.117 0.180 0.000 0.995 137 I CA -0.317 61.072 61.300 0.149 0.000 1.306 137 I CB 1.777 39.809 38.000 0.055 0.000 1.407 137 I HN 0.771 nan 8.210 nan 0.000 0.501 138 G N 5.824 114.652 108.800 0.047 0.000 2.667 138 G HA2 0.668 4.628 3.960 0.000 0.000 0.298 138 G HA3 0.668 4.628 3.960 0.000 0.000 0.298 138 G C -1.193 173.747 174.900 0.066 0.000 1.377 138 G CA -0.505 44.669 45.100 0.123 0.000 0.964 138 G HN 0.441 nan 8.290 nan 0.000 0.493 139 I N 1.904 122.531 120.570 0.096 0.000 2.321 139 I HA 0.271 4.441 4.170 0.000 0.000 0.291 139 I C -0.947 175.245 176.117 0.125 0.000 0.998 139 I CA -0.661 60.707 61.300 0.114 0.000 1.227 139 I CB 1.660 39.728 38.000 0.114 0.000 1.368 139 I HN 0.239 nan 8.210 nan 0.000 0.466 140 D N 6.585 127.084 120.400 0.165 0.000 2.391 140 D HA 0.405 5.045 4.640 0.000 0.000 0.245 140 D C -0.670 175.717 176.300 0.144 0.000 1.069 140 D CA -0.208 53.902 54.000 0.183 0.000 0.831 140 D CB 2.781 43.772 40.800 0.319 0.000 1.204 140 D HN 0.024 nan 8.370 nan 0.000 0.503 141 V N 3.696 123.605 119.914 -0.008 0.000 2.376 141 V HA 0.203 4.323 4.120 0.000 0.000 0.287 141 V C 0.275 176.151 176.094 -0.363 0.000 1.015 141 V CA -0.787 61.431 62.300 -0.136 0.000 0.834 141 V CB 1.059 32.845 31.823 -0.062 0.000 1.001 141 V HN 0.534 nan 8.190 nan 0.000 0.428 142 N N 1.943 120.136 118.700 -0.846 0.000 2.815 142 N HA -0.184 4.556 4.740 0.000 0.000 0.247 142 N C 0.216 175.325 175.510 -0.668 0.000 1.030 142 N CA 1.715 54.200 53.050 -0.941 0.000 0.881 142 N CB -0.844 37.409 38.487 -0.391 0.000 1.134 142 N HN 1.066 nan 8.380 nan 0.000 0.582 143 S N -2.856 112.553 115.700 -0.484 0.000 2.636 143 S HA 0.547 5.017 4.470 0.000 0.000 0.268 143 S C 0.117 174.709 174.600 -0.013 0.000 1.159 143 S CA -0.303 57.746 58.200 -0.251 0.000 0.815 143 S CB 1.488 64.496 63.200 -0.321 0.000 1.130 143 S HN -0.146 nan 8.310 nan 0.000 0.471 144 V N 1.109 120.905 119.914 -0.196 0.000 3.596 144 V HA 0.363 4.483 4.120 0.000 0.000 0.289 144 V C -0.000 176.007 176.094 -0.145 0.000 1.336 144 V CA 0.210 62.478 62.300 -0.052 0.000 1.137 144 V CB -0.726 31.023 31.823 -0.123 0.000 0.966 144 V HN 0.649 nan 8.190 nan 0.000 0.428 145 I N 1.190 121.624 120.570 -0.227 0.000 2.276 145 I HA 0.190 4.360 4.170 0.000 0.000 0.290 145 I C 0.589 176.711 176.117 0.008 0.000 1.109 145 I CA 0.022 61.259 61.300 -0.105 0.000 1.229 145 I CB 0.557 38.467 38.000 -0.151 0.000 1.452 145 I HN 0.119 nan 8.210 nan 0.000 0.497 146 S N 3.050 118.806 115.700 0.093 0.000 2.561 146 S HA -0.066 4.405 4.470 0.000 0.000 0.294 146 S C 1.635 176.264 174.600 0.049 0.000 1.294 146 S CA 0.167 58.420 58.200 0.088 0.000 1.055 146 S CB 0.765 64.033 63.200 0.114 0.000 0.819 146 S HN 0.802 nan 8.310 nan 0.000 0.503 147 T N -0.493 114.089 114.554 0.046 0.000 2.896 147 T HA 0.101 4.451 4.350 0.000 0.000 0.263 147 T C 0.430 175.152 174.700 0.037 0.000 1.050 147 T CA 0.622 62.741 62.100 0.033 0.000 1.140 147 T CB -0.045 68.844 68.868 0.035 0.000 0.877 147 T HN 0.404 nan 8.240 nan 0.000 0.457 148 K N 0.122 120.552 120.400 0.051 0.000 2.498 148 K HA 0.666 4.986 4.320 0.000 0.000 0.254 148 K C -1.430 175.204 176.600 0.056 0.000 0.933 148 K CA -0.405 55.912 56.287 0.050 0.000 0.806 148 K CB 2.529 35.066 32.500 0.062 0.000 1.301 148 K HN 0.054 nan 8.250 nan 0.000 0.432 149 T N 1.428 116.006 114.554 0.040 0.000 2.903 149 T HA 0.695 5.045 4.350 0.000 0.000 0.299 149 T C -1.876 172.869 174.700 0.074 0.000 1.093 149 T CA -0.595 61.527 62.100 0.035 0.000 1.002 149 T CB 1.571 70.376 68.868 -0.104 0.000 1.127 149 T HN 0.304 nan 8.240 nan 0.000 0.488 150 V N 4.753 124.753 119.914 0.143 0.000 2.817 150 V HA 0.641 4.761 4.120 0.000 0.000 0.303 150 V C -2.614 173.636 176.094 0.261 0.000 1.151 150 V CA -2.165 60.246 62.300 0.184 0.000 0.929 150 V CB 2.761 34.709 31.823 0.207 0.000 1.030 150 V HN 0.699 nan 8.190 nan 0.000 0.427 151 P HA 0.426 nan 4.420 nan 0.000 0.278 151 P C -1.362 176.054 177.300 0.193 0.000 1.238 151 P CA 0.005 63.214 63.100 0.182 0.000 0.794 151 P CB 1.036 32.807 31.700 0.118 0.000 0.955 152 F N -1.696 118.188 119.950 -0.110 0.000 2.662 152 F HA 0.651 5.178 4.527 0.000 0.000 0.312 152 F C -1.257 174.429 175.800 -0.189 0.000 1.113 152 F CA -0.950 56.745 58.000 -0.507 0.000 0.951 152 F CB 0.960 39.400 39.000 -0.934 0.000 1.344 152 F HN 0.040 nan 8.300 nan 0.000 0.462 153 T N 3.912 118.520 114.554 0.091 0.000 2.772 153 T HA 0.466 4.816 4.350 0.000 0.000 0.288 153 T C -0.697 174.030 174.700 0.045 0.000 0.994 153 T CA -0.378 61.749 62.100 0.045 0.000 0.951 153 T CB 1.027 69.962 68.868 0.110 0.000 0.933 153 T HN 0.759 nan 8.240 nan 0.000 0.447 154 L N 3.416 124.620 121.223 -0.031 0.000 2.456 154 L HA 0.335 4.675 4.340 0.000 0.000 0.272 154 L C 0.141 176.797 176.870 -0.356 0.000 1.189 154 L CA -0.061 54.730 54.840 -0.082 0.000 0.846 154 L CB 0.466 42.589 42.059 0.106 0.000 1.111 154 L HN 0.503 nan 8.230 nan 0.000 0.475 155 D N 3.584 123.570 120.400 -0.689 0.000 2.428 155 D HA 0.081 4.721 4.640 0.000 0.000 0.221 155 D C -0.355 175.861 176.300 -0.140 0.000 1.123 155 D CA -0.265 53.487 54.000 -0.413 0.000 0.869 155 D CB 0.025 40.553 40.800 -0.454 0.000 1.032 155 D HN 0.472 nan 8.370 nan 0.000 0.506 156 N N 2.891 121.544 118.700 -0.079 0.000 2.417 156 N HA 0.124 4.865 4.740 0.000 0.000 0.272 156 N C 1.302 176.807 175.510 -0.009 0.000 1.304 156 N CA 1.404 54.440 53.050 -0.024 0.000 0.906 156 N CB 0.358 38.827 38.487 -0.032 0.000 1.135 156 N HN 0.733 nan 8.380 nan 0.000 0.483 157 G N 1.849 110.661 108.800 0.020 0.000 2.189 157 G HA2 -0.223 3.737 3.960 0.000 0.000 0.267 157 G HA3 -0.223 3.737 3.960 0.000 0.000 0.267 157 G C 0.575 175.494 174.900 0.032 0.000 0.975 157 G CA 0.472 45.584 45.100 0.020 0.000 0.644 157 G HN 0.877 nan 8.290 nan 0.000 0.537 158 G N -0.907 107.917 108.800 0.040 0.000 2.557 158 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 158 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 158 G C 0.091 175.030 174.900 0.065 0.000 1.237 158 G CA -0.795 44.335 45.100 0.050 0.000 0.978 158 G HN 0.582 nan 8.290 nan 0.000 0.498 159 I N 0.710 121.308 120.570 0.046 0.000 2.353 159 I HA 0.482 4.652 4.170 0.000 0.000 0.293 159 I C 0.476 176.528 176.117 -0.110 0.000 0.992 159 I CA -0.509 60.766 61.300 -0.041 0.000 1.268 159 I CB 1.693 39.670 38.000 -0.038 0.000 1.387 159 I HN 0.472 nan 8.210 nan 0.000 0.478 160 A N 6.156 128.704 122.820 -0.454 0.000 2.342 160 A HA 0.663 4.983 4.320 0.000 0.000 0.323 160 A C -0.830 176.306 177.584 -0.747 0.000 1.125 160 A CA -0.757 50.765 52.037 -0.858 0.000 0.785 160 A CB 0.880 18.886 19.000 -1.657 0.000 1.221 160 A HN 0.686 nan 8.150 nan 0.000 0.463 161 N N 0.755 119.092 118.700 -0.604 0.000 2.400 161 N HA 0.563 5.303 4.740 0.000 0.000 0.288 161 N C -1.146 174.067 175.510 -0.495 0.000 1.024 161 N CA -0.228 52.560 53.050 -0.436 0.000 0.894 161 N CB 1.951 40.278 38.487 -0.267 0.000 1.173 161 N HN 0.314 nan 8.380 nan 0.000 0.487 162 V N 1.721 121.297 119.914 -0.564 0.000 2.604 162 V HA 0.502 4.622 4.120 0.000 0.000 0.305 162 V C -0.272 175.576 176.094 -0.410 0.000 1.043 162 V CA -0.784 61.168 62.300 -0.580 0.000 0.888 162 V CB 2.261 33.465 31.823 -1.031 0.000 0.995 162 V HN 0.297 nan 8.190 nan 0.000 0.429 163 V N 5.951 125.733 119.914 -0.219 0.000 2.443 163 V HA 0.535 4.655 4.120 0.000 0.000 0.293 163 V C -0.443 175.603 176.094 -0.081 0.000 1.021 163 V CA -0.308 61.914 62.300 -0.131 0.000 0.848 163 V CB 1.671 33.431 31.823 -0.105 0.000 0.998 163 V HN 0.684 nan 8.190 nan 0.000 0.424 164 I N 4.706 125.248 120.570 -0.047 0.000 2.406 164 I HA 0.553 4.723 4.170 0.000 0.000 0.290 164 I C -0.245 175.799 176.117 -0.122 0.000 0.999 164 I CA -0.535 60.756 61.300 -0.015 0.000 1.124 164 I CB 1.868 39.932 38.000 0.107 0.000 1.289 164 I HN 0.487 nan 8.210 nan 0.000 0.441 165 K N 5.431 125.635 120.400 -0.326 0.000 2.443 165 K HA 0.442 4.762 4.320 0.000 0.000 0.252 165 K C -1.872 174.418 176.600 -0.516 0.000 0.933 165 K CA -0.720 55.254 56.287 -0.522 0.000 0.792 165 K CB 2.132 34.160 32.500 -0.787 0.000 1.185 165 K HN 0.451 nan 8.250 nan 0.000 0.425 166 Y N 2.687 122.535 120.300 -0.754 0.000 2.326 166 Y HA 0.284 4.834 4.550 0.000 0.000 0.329 166 Y C -1.344 174.354 175.900 -0.337 0.000 0.973 166 Y CA -1.142 56.594 58.100 -0.607 0.000 1.162 166 Y CB 1.352 39.153 38.460 -1.100 0.000 1.147 166 Y HN 0.606 nan 8.280 nan 0.000 0.456 167 D N 4.564 124.540 120.400 -0.706 0.000 2.373 167 D HA 0.433 5.073 4.640 0.000 0.000 0.227 167 D C 0.645 176.513 176.300 -0.721 0.000 1.091 167 D CA 0.221 53.924 54.000 -0.495 0.000 0.840 167 D CB 1.623 42.291 40.800 -0.219 0.000 1.060 167 D HN 0.695 nan 8.370 nan 0.000 0.502 168 A N 3.014 125.548 122.820 -0.478 0.000 1.972 168 A HA -0.152 4.168 4.320 0.000 0.000 0.219 168 A C 2.124 179.613 177.584 -0.158 0.000 1.169 168 A CA 1.825 53.707 52.037 -0.258 0.000 0.635 168 A CB -0.666 18.344 19.000 0.017 0.000 0.810 168 A HN 0.629 nan 8.150 nan 0.000 0.446 169 S N -0.377 115.241 115.700 -0.137 0.000 2.399 169 S HA -0.147 4.323 4.470 0.000 0.000 0.231 169 S C 1.725 176.268 174.600 -0.095 0.000 1.022 169 S CA 1.925 60.073 58.200 -0.087 0.000 0.983 169 S CB -0.975 62.183 63.200 -0.070 0.000 0.803 169 S HN 0.796 nan 8.310 nan 0.000 0.480 170 T N -2.146 112.323 114.554 -0.142 0.000 3.001 170 T HA 0.379 4.729 4.350 0.000 0.000 0.251 170 T C 0.556 175.186 174.700 -0.116 0.000 1.040 170 T CA 0.057 62.087 62.100 -0.116 0.000 0.985 170 T CB -0.388 68.407 68.868 -0.122 0.000 1.011 170 T HN 0.429 nan 8.240 nan 0.000 0.509 171 K N 0.446 120.725 120.400 -0.202 0.000 3.391 171 K HA -0.115 4.205 4.320 0.000 0.000 0.307 171 K C -0.510 176.064 176.600 -0.044 0.000 1.304 171 K CA 0.457 56.676 56.287 -0.114 0.000 0.904 171 K CB -2.089 30.442 32.500 0.051 0.000 1.293 171 K HN 0.533 nan 8.250 nan 0.000 0.470 172 I N 1.787 122.259 120.570 -0.163 0.000 2.416 172 I HA 0.105 4.275 4.170 0.000 0.000 0.288 172 I C 0.141 176.333 176.117 0.125 0.000 1.051 172 I CA -0.728 60.564 61.300 -0.013 0.000 1.375 172 I CB 0.640 38.588 38.000 -0.086 0.000 1.407 172 I HN 0.000 nan 8.210 nan 0.000 0.516 173 L N 8.769 130.163 121.223 0.285 0.000 2.276 173 L HA 0.393 4.733 4.340 0.000 0.000 0.286 173 L C -0.603 176.445 176.870 0.297 0.000 1.024 173 L CA -0.023 55.026 54.840 0.349 0.000 0.826 173 L CB 0.277 42.542 42.059 0.344 0.000 1.211 173 L HN 0.572 nan 8.230 nan 0.000 0.422 174 H N 3.239 122.340 119.070 0.051 0.000 2.489 174 H HA 0.740 5.296 4.556 0.000 0.000 0.343 174 H C -0.707 174.655 175.328 0.056 0.000 1.086 174 H CA -1.297 54.777 56.048 0.043 0.000 1.198 174 H CB 1.726 31.491 29.762 0.006 0.000 1.490 174 H HN 0.446 nan 8.280 nan 0.000 0.504 175 V N 2.752 122.757 119.914 0.152 0.000 2.680 175 V HA 0.692 4.812 4.120 0.000 0.000 0.309 175 V C -1.181 174.974 176.094 0.102 0.000 1.052 175 V CA -0.653 61.709 62.300 0.104 0.000 0.908 175 V CB 1.711 33.622 31.823 0.148 0.000 1.001 175 V HN 0.675 nan 8.190 nan 0.000 0.431 176 V N 6.286 126.233 119.914 0.055 0.000 2.604 176 V HA 0.627 4.747 4.120 0.000 0.000 0.305 176 V C -0.680 175.406 176.094 -0.013 0.000 1.043 176 V CA -0.571 61.749 62.300 0.034 0.000 0.888 176 V CB 1.575 33.395 31.823 -0.006 0.000 0.995 176 V HN 0.975 nan 8.190 nan 0.000 0.429 177 L N 5.961 127.182 121.223 -0.004 0.000 2.376 177 L HA 0.840 5.180 4.340 0.000 0.000 0.275 177 L C -0.959 175.798 176.870 -0.187 0.000 0.987 177 L CA -0.073 54.677 54.840 -0.150 0.000 0.828 177 L CB 1.837 43.825 42.059 -0.118 0.000 1.249 177 L HN 0.439 nan 8.230 nan 0.000 0.409 178 V N 5.392 125.082 119.914 -0.374 0.000 2.656 178 V HA 0.482 4.603 4.120 0.000 0.000 0.307 178 V C -0.947 174.877 176.094 -0.450 0.000 1.051 178 V CA -0.328 61.804 62.300 -0.280 0.000 0.893 178 V CB 1.819 33.540 31.823 -0.169 0.000 0.999 178 V HN 0.533 nan 8.190 nan 0.000 0.426 179 F N 6.264 126.201 119.950 -0.022 0.000 2.307 179 F HA 0.413 4.940 4.527 0.000 0.000 0.369 179 F C -1.112 174.668 175.800 -0.034 0.000 1.076 179 F CA -2.258 55.719 58.000 -0.039 0.000 1.149 179 F CB 1.527 40.551 39.000 0.039 0.000 1.410 179 F HN 0.370 nan 8.300 nan 0.000 0.481 180 P HA -0.188 nan 4.420 nan 0.000 0.217 180 P C 1.352 178.686 177.300 0.056 0.000 1.148 180 P CA 1.364 64.485 63.100 0.035 0.000 0.828 180 P CB 0.355 32.051 31.700 -0.007 0.000 0.783 181 S N -0.538 115.209 115.700 0.078 0.000 2.453 181 S HA 0.037 4.507 4.470 0.000 0.000 0.231 181 S C 1.845 176.478 174.600 0.056 0.000 1.005 181 S CA 0.787 59.020 58.200 0.055 0.000 0.949 181 S CB -0.525 62.703 63.200 0.046 0.000 0.774 181 S HN 0.185 nan 8.310 nan 0.000 0.510 182 L N -0.310 120.967 121.223 0.090 0.000 2.590 182 L HA 0.311 4.651 4.340 0.000 0.000 0.227 182 L C 1.768 178.681 176.870 0.072 0.000 1.099 182 L CA 0.419 55.303 54.840 0.074 0.000 0.872 182 L CB -0.285 41.821 42.059 0.077 0.000 1.088 182 L HN 0.435 nan 8.230 nan 0.000 0.479 183 G N 1.033 109.879 108.800 0.077 0.000 2.184 183 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 183 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 183 G C 0.493 175.412 174.900 0.031 0.000 0.975 183 G CA 0.548 45.673 45.100 0.041 0.000 0.642 183 G HN 0.412 nan 8.290 nan 0.000 0.536 184 T N -0.609 113.995 114.554 0.083 0.000 2.907 184 T HA 0.675 5.025 4.350 0.000 0.000 0.298 184 T C 0.208 174.862 174.700 -0.078 0.000 1.017 184 T CA -0.352 61.750 62.100 0.004 0.000 1.118 184 T CB 1.989 70.937 68.868 0.133 0.000 0.948 184 T HN 0.605 nan 8.240 nan 0.000 0.531 185 I N 2.355 122.735 120.570 -0.316 0.000 2.498 185 I HA 0.419 4.589 4.170 0.000 0.000 0.290 185 I C -1.252 174.586 176.117 -0.464 0.000 1.032 185 I CA -1.189 59.957 61.300 -0.258 0.000 1.073 185 I CB 1.765 39.685 38.000 -0.135 0.000 1.251 185 I HN 0.655 nan 8.210 nan 0.000 0.426 186 Y N 2.923 123.251 120.300 0.047 0.000 2.425 186 Y HA 0.614 5.164 4.550 0.000 0.000 0.344 186 Y C 0.227 176.160 175.900 0.055 0.000 0.969 186 Y CA -0.779 57.371 58.100 0.083 0.000 1.052 186 Y CB 2.415 40.952 38.460 0.127 0.000 1.215 186 Y HN 0.403 nan 8.280 nan 0.000 0.451 187 T N 4.526 119.205 114.554 0.210 0.000 2.912 187 T HA 0.756 5.106 4.350 0.000 0.000 0.299 187 T C -1.679 173.110 174.700 0.150 0.000 1.052 187 T CA -0.524 61.663 62.100 0.146 0.000 0.996 187 T CB 0.911 69.834 68.868 0.092 0.000 1.070 187 T HN 0.676 nan 8.240 nan 0.000 0.465 188 I N 2.811 123.463 120.570 0.137 0.000 2.827 188 I HA 0.805 4.975 4.170 0.000 0.000 0.298 188 I C -1.654 174.539 176.117 0.126 0.000 1.235 188 I CA -0.652 60.723 61.300 0.125 0.000 1.021 188 I CB 1.839 39.916 38.000 0.127 0.000 1.259 188 I HN 0.884 nan 8.210 nan 0.000 0.427 189 A N 4.436 127.320 122.820 0.106 0.000 2.587 189 A HA 0.829 5.149 4.320 0.000 0.000 0.293 189 A C -1.892 175.747 177.584 0.091 0.000 1.087 189 A CA -0.372 51.732 52.037 0.112 0.000 0.692 189 A CB 1.977 21.021 19.000 0.074 0.000 1.291 189 A HN 0.693 nan 8.150 nan 0.000 0.407 190 D N -0.332 120.131 120.400 0.105 0.000 2.653 190 D HA 0.439 5.079 4.640 0.000 0.000 0.258 190 D C -1.442 174.920 176.300 0.104 0.000 1.252 190 D CA -0.301 53.753 54.000 0.089 0.000 0.777 190 D CB 1.325 42.180 40.800 0.092 0.000 1.339 190 D HN 0.446 nan 8.370 nan 0.000 0.422 191 I N 1.556 122.176 120.570 0.083 0.000 2.315 191 I HA 0.396 4.566 4.170 0.000 0.000 0.291 191 I C -0.460 175.726 176.117 0.116 0.000 1.006 191 I CA -0.644 60.711 61.300 0.093 0.000 1.265 191 I CB 1.321 39.351 38.000 0.050 0.000 1.387 191 I HN 0.051 nan 8.210 nan 0.000 0.475 192 V N 5.121 125.148 119.914 0.188 0.000 2.577 192 V HA 0.247 4.367 4.120 0.000 0.000 0.303 192 V C -0.544 175.662 176.094 0.187 0.000 1.042 192 V CA -0.684 61.709 62.300 0.156 0.000 0.872 192 V CB 2.189 34.093 31.823 0.135 0.000 0.998 192 V HN 0.595 nan 8.190 nan 0.000 0.423 193 D N 4.044 124.495 120.400 0.086 0.000 2.485 193 D HA 0.339 4.979 4.640 0.000 0.000 0.221 193 D C 1.140 177.426 176.300 -0.023 0.000 1.112 193 D CA -0.180 53.851 54.000 0.053 0.000 0.911 193 D CB 1.065 41.861 40.800 -0.005 0.000 1.019 193 D HN 0.469 nan 8.370 nan 0.000 0.516 194 L N 2.669 123.875 121.223 -0.028 0.000 2.043 194 L HA -0.212 4.128 4.340 0.000 0.000 0.212 194 L C 2.443 179.207 176.870 -0.177 0.000 1.075 194 L CA 1.119 55.916 54.840 -0.071 0.000 0.752 194 L CB -0.289 41.741 42.059 -0.048 0.000 0.891 194 L HN 0.352 nan 8.230 nan 0.000 0.432 195 K N -0.070 120.086 120.400 -0.407 0.000 2.103 195 K HA -0.268 4.052 4.320 0.000 0.000 0.207 195 K C 2.202 178.456 176.600 -0.576 0.000 1.048 195 K CA 1.579 57.277 56.287 -0.981 0.000 0.930 195 K CB 0.043 32.021 32.500 -0.871 0.000 0.716 195 K HN 0.115 nan 8.250 nan 0.000 0.444 196 Q N -0.283 119.348 119.800 -0.281 0.000 2.311 196 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 196 Q C 1.615 177.578 176.000 -0.062 0.000 0.954 196 Q CA 1.068 56.783 55.803 -0.146 0.000 0.885 196 Q CB 0.559 29.240 28.738 -0.095 0.000 0.963 196 Q HN 0.359 nan 8.270 nan 0.000 0.471 197 V N -4.118 115.773 119.914 -0.038 0.000 3.455 197 V HA 0.375 4.495 4.120 0.000 0.000 0.250 197 V C 0.500 176.646 176.094 0.086 0.000 1.230 197 V CA -0.072 62.236 62.300 0.014 0.000 1.105 197 V CB 0.151 31.969 31.823 -0.009 0.000 0.850 197 V HN 0.009 nan 8.190 nan 0.000 0.461 198 L N 2.131 123.443 121.223 0.149 0.000 2.333 198 L HA 0.629 4.969 4.340 0.000 0.000 0.269 198 L C -2.395 174.761 176.870 0.476 0.000 1.010 198 L CA -2.135 52.859 54.840 0.256 0.000 0.818 198 L CB 2.328 44.527 42.059 0.233 0.000 1.306 198 L HN -0.008 nan 8.230 nan 0.000 0.430 199 P HA 0.092 nan 4.420 nan 0.000 0.274 199 P C -0.156 177.148 177.300 0.007 0.000 1.260 199 P CA -0.270 62.949 63.100 0.198 0.000 0.793 199 P CB 0.863 32.602 31.700 0.065 0.000 1.048 200 E N -0.556 119.341 120.200 -0.505 0.000 2.110 200 E HA -0.057 4.293 4.350 0.000 0.000 0.193 200 E C 0.348 176.771 176.600 -0.296 0.000 0.988 200 E CA 1.140 57.045 56.400 -0.824 0.000 0.804 200 E CB -0.092 29.107 29.700 -0.835 0.000 0.745 200 E HN 0.339 nan 8.360 nan 0.000 0.458 201 S N 0.104 115.703 115.700 -0.168 0.000 2.509 201 S HA 0.464 4.934 4.470 0.000 0.000 0.297 201 S C -0.378 174.200 174.600 -0.037 0.000 1.118 201 S CA -0.799 57.354 58.200 -0.078 0.000 1.074 201 S CB 1.878 65.031 63.200 -0.077 0.000 1.038 201 S HN 0.164 nan 8.310 nan 0.000 0.498 202 V N 1.093 120.992 119.914 -0.025 0.000 3.202 202 V HA 0.667 4.787 4.120 0.000 0.000 0.306 202 V C -1.213 174.835 176.094 -0.077 0.000 1.283 202 V CA -1.179 61.099 62.300 -0.036 0.000 1.065 202 V CB 1.780 33.596 31.823 -0.012 0.000 1.079 202 V HN 0.798 nan 8.190 nan 0.000 0.448 203 N N -0.318 118.306 118.700 -0.128 0.000 2.361 203 N HA 0.782 5.522 4.740 0.000 0.000 0.302 203 N C -1.000 174.303 175.510 -0.345 0.000 1.074 203 N CA -0.699 52.240 53.050 -0.185 0.000 0.850 203 N CB 2.344 40.716 38.487 -0.191 0.000 1.228 203 N HN 0.915 nan 8.380 nan 0.000 0.491 204 V N -1.071 118.633 119.914 -0.349 0.000 2.628 204 V HA 1.043 5.163 4.120 0.000 0.000 0.306 204 V C 0.375 176.168 176.094 -0.503 0.000 1.045 204 V CA -0.405 61.576 62.300 -0.532 0.000 0.905 204 V CB 0.997 32.584 31.823 -0.394 0.000 0.997 204 V HN 0.828 nan 8.190 nan 0.000 0.436 205 G N 2.135 110.306 108.800 -1.049 0.000 2.348 205 G HA2 0.613 4.573 3.960 0.000 0.000 0.296 205 G HA3 0.613 4.573 3.960 0.000 0.000 0.296 205 G C -1.976 172.182 174.900 -1.237 0.000 1.258 205 G CA -0.715 43.805 45.100 -0.966 0.000 0.868 205 G HN 0.701 nan 8.290 nan 0.000 0.488 206 F N -0.124 119.602 119.950 -0.374 0.000 2.593 206 F HA 0.856 5.383 4.527 0.000 0.000 0.320 206 F C 0.487 176.322 175.800 0.058 0.000 1.060 206 F CA -0.825 57.068 58.000 -0.178 0.000 0.940 206 F CB 2.694 41.472 39.000 -0.370 0.000 1.268 206 F HN 0.536 nan 8.300 nan 0.000 0.475 207 S N 0.821 116.645 115.700 0.207 0.000 2.536 207 S HA 0.912 5.382 4.470 0.000 0.000 0.271 207 S C -1.455 173.123 174.600 -0.037 0.000 1.134 207 S CA -0.260 57.967 58.200 0.044 0.000 0.897 207 S CB 1.421 64.533 63.200 -0.146 0.000 1.094 207 S HN 1.108 nan 8.310 nan 0.000 0.473 208 A N 1.945 124.726 122.820 -0.066 0.000 2.609 208 A HA 1.025 5.345 4.320 0.000 0.000 0.291 208 A C -1.048 176.468 177.584 -0.113 0.000 1.096 208 A CA -0.211 51.714 52.037 -0.188 0.000 0.684 208 A CB 1.197 19.951 19.000 -0.409 0.000 1.282 208 A HN 1.838 nan 8.150 nan 0.000 0.412 209 A N -0.142 122.588 122.820 -0.149 0.000 2.604 209 A HA 0.885 5.205 4.320 0.000 0.000 0.295 209 A C -0.207 177.438 177.584 0.102 0.000 1.067 209 A CA 0.196 52.232 52.037 -0.002 0.000 0.683 209 A CB 0.908 19.910 19.000 0.004 0.000 1.281 209 A HN 2.122 nan 8.150 nan 0.000 0.407 210 T N -0.937 113.703 114.554 0.143 0.000 2.922 210 T HA 0.709 5.059 4.350 0.000 0.000 0.281 210 T C 0.820 175.568 174.700 0.080 0.000 1.005 210 T CA -0.085 62.133 62.100 0.195 0.000 0.982 210 T CB 0.979 69.985 68.868 0.229 0.000 1.158 210 T HN 1.941 nan 8.240 nan 0.000 0.566 211 G N 0.483 109.344 108.800 0.102 0.000 2.138 211 G HA2 0.202 4.162 3.960 0.000 0.000 0.244 211 G HA3 0.202 4.162 3.960 0.000 0.000 0.244 211 G C -0.247 174.637 174.900 -0.027 0.000 1.166 211 G CA -0.097 45.017 45.100 0.024 0.000 0.902 211 G HN 0.938 nan 8.290 nan 0.000 0.460 212 D N 2.459 122.771 120.400 -0.147 0.000 2.345 212 D HA 0.267 4.907 4.640 0.000 0.000 0.247 212 D C -1.010 175.138 176.300 -0.253 0.000 1.108 212 D CA -1.507 52.367 54.000 -0.210 0.000 0.894 212 D CB 1.378 42.074 40.800 -0.172 0.000 1.203 212 D HN 0.073 nan 8.370 nan 0.000 0.430 213 P HA -0.175 nan 4.420 nan 0.000 0.217 213 P C 1.105 178.311 177.300 -0.157 0.000 1.148 213 P CA 1.158 63.860 63.100 -0.664 0.000 0.828 213 P CB 0.001 31.258 31.700 -0.738 0.000 0.783 214 S N -1.309 114.318 115.700 -0.122 0.000 2.465 214 S HA -0.083 4.387 4.470 0.000 0.000 0.241 214 S C 2.068 176.675 174.600 0.012 0.000 1.000 214 S CA 1.295 59.472 58.200 -0.038 0.000 0.964 214 S CB -1.635 61.541 63.200 -0.039 0.000 0.763 214 S HN 0.234 nan 8.310 nan 0.000 0.512 215 G N 0.874 109.689 108.800 0.025 0.000 2.777 215 G HA2 0.153 4.113 3.960 0.000 0.000 0.211 215 G HA3 0.153 4.113 3.960 0.000 0.000 0.211 215 G C 0.448 175.446 174.900 0.164 0.000 1.149 215 G CA -0.204 44.938 45.100 0.070 0.000 0.785 215 G HN 0.553 nan 8.290 nan 0.000 0.536 216 K N -0.740 119.806 120.400 0.243 0.000 3.069 216 K HA -0.150 4.170 4.320 0.000 0.000 0.267 216 K C -0.572 176.146 176.600 0.196 0.000 1.082 216 K CA 0.732 57.189 56.287 0.283 0.000 0.782 216 K CB -0.939 31.648 32.500 0.146 0.000 1.230 216 K HN 0.323 nan 8.250 nan 0.000 0.488 217 Q N 0.105 120.052 119.800 0.246 0.000 2.303 217 Q HA 0.228 4.568 4.340 0.000 0.000 0.267 217 Q C 0.397 176.311 176.000 -0.143 0.000 1.011 217 Q CA -0.350 55.457 55.803 0.006 0.000 0.740 217 Q CB 1.536 30.306 28.738 0.052 0.000 1.250 217 Q HN 0.159 nan 8.270 nan 0.000 0.458 218 R N 0.866 121.003 120.500 -0.604 0.000 2.235 218 R HA -0.004 4.336 4.340 0.000 0.000 0.213 218 R C 0.655 176.707 176.300 -0.415 0.000 1.059 218 R CA 0.635 56.166 56.100 -0.948 0.000 0.997 218 R CB 0.421 30.080 30.300 -1.068 0.000 0.884 218 R HN 0.401 nan 8.270 nan 0.000 0.462 219 N N 0.730 119.267 118.700 -0.272 0.000 2.467 219 N HA -0.004 4.736 4.740 0.000 0.000 0.184 219 N C 0.045 175.652 175.510 0.160 0.000 1.106 219 N CA 0.334 53.321 53.050 -0.105 0.000 0.892 219 N CB 0.399 38.787 38.487 -0.165 0.000 0.969 219 N HN 0.075 nan 8.380 nan 0.000 0.454 220 A N 0.669 123.584 122.820 0.159 0.000 2.981 220 A HA 0.350 4.670 4.320 0.000 0.000 0.280 220 A C 0.493 178.227 177.584 0.249 0.000 1.743 220 A CA 0.136 52.328 52.037 0.259 0.000 1.430 220 A CB -0.474 18.684 19.000 0.262 0.000 1.085 220 A HN 0.079 nan 8.150 nan 0.000 0.597 221 T N 0.406 115.113 114.554 0.254 0.000 2.739 221 T HA 0.641 4.991 4.350 0.000 0.000 0.303 221 T C -1.592 173.180 174.700 0.119 0.000 1.389 221 T CA 0.035 62.266 62.100 0.219 0.000 1.001 221 T CB 1.336 70.360 68.868 0.261 0.000 1.436 221 T HN 0.952 nan 8.240 nan 0.000 0.500 222 E N -0.341 119.867 120.200 0.012 0.000 2.411 222 E HA 0.435 4.785 4.350 0.000 0.000 0.279 222 E C -1.181 175.238 176.600 -0.301 0.000 1.132 222 E CA -1.101 55.214 56.400 -0.142 0.000 0.876 222 E CB 0.381 30.001 29.700 -0.134 0.000 1.335 222 E HN 0.750 nan 8.360 nan 0.000 0.436 223 T N -1.348 113.033 114.554 -0.289 0.000 2.849 223 T HA 0.484 4.834 4.350 0.000 0.000 0.284 223 T C -0.338 174.064 174.700 -0.496 0.000 1.004 223 T CA -0.379 61.567 62.100 -0.257 0.000 1.021 223 T CB 0.527 69.335 68.868 -0.099 0.000 1.013 223 T HN 0.596 nan 8.240 nan 0.000 0.527 224 H N -0.081 119.010 119.070 0.036 0.000 2.596 224 H HA 0.336 4.892 4.556 0.000 0.000 0.240 224 H C -1.217 174.098 175.328 -0.022 0.000 1.406 224 H CA -0.850 55.203 56.048 0.009 0.000 1.504 224 H CB 0.300 30.056 29.762 -0.010 0.000 1.688 224 H HN 0.560 nan 8.280 nan 0.000 0.546 225 D N 2.140 122.595 120.400 0.092 0.000 2.175 225 D HA 0.255 4.895 4.640 0.000 0.000 0.248 225 D C 0.209 176.535 176.300 0.044 0.000 1.047 225 D CA -0.439 53.587 54.000 0.044 0.000 0.883 225 D CB 2.090 42.926 40.800 0.060 0.000 1.180 225 D HN 0.283 nan 8.370 nan 0.000 0.438 226 I N 2.579 123.108 120.570 -0.069 0.000 2.362 226 I HA 0.082 4.252 4.170 0.000 0.000 0.289 226 I C 0.845 177.064 176.117 0.170 0.000 0.994 226 I CA -0.489 60.765 61.300 -0.077 0.000 1.158 226 I CB 1.628 39.323 38.000 -0.509 0.000 1.315 226 I HN 0.196 nan 8.210 nan 0.000 0.451 227 L N 4.327 125.698 121.223 0.247 0.000 2.298 227 L HA 0.129 4.469 4.340 0.000 0.000 0.209 227 L C 0.940 177.997 176.870 0.311 0.000 1.084 227 L CA 0.830 55.833 54.840 0.272 0.000 0.816 227 L CB -0.438 41.714 42.059 0.156 0.000 0.967 227 L HN 0.799 nan 8.230 nan 0.000 0.460 228 S N -3.308 112.609 115.700 0.362 0.000 2.611 228 S HA 0.583 5.053 4.470 0.000 0.000 0.268 228 S C -2.033 172.920 174.600 0.588 0.000 1.156 228 S CA -0.806 57.564 58.200 0.285 0.000 0.817 228 S CB 1.911 65.213 63.200 0.171 0.000 1.122 228 S HN 0.092 nan 8.310 nan 0.000 0.466 229 W N 1.650 123.161 121.300 0.351 0.000 4.020 229 W HA 0.599 5.259 4.660 0.000 0.000 0.293 229 W C -1.633 175.173 176.519 0.479 0.000 1.236 229 W CA -0.085 57.585 57.345 0.542 0.000 1.265 229 W CB 1.027 30.957 29.460 0.783 0.000 1.248 229 W HN 1.312 nan 8.180 nan 0.000 0.501 230 S N 4.987 120.879 115.700 0.321 0.000 2.542 230 S HA 0.892 5.362 4.470 0.000 0.000 0.293 230 S C -1.588 172.878 174.600 -0.224 0.000 1.089 230 S CA -0.605 57.550 58.200 -0.075 0.000 0.961 230 S CB 2.524 65.706 63.200 -0.030 0.000 1.062 230 S HN 0.729 nan 8.310 nan 0.000 0.483 231 F N 1.158 120.601 119.950 -0.844 0.000 2.591 231 F HA 0.745 5.272 4.527 0.000 0.000 0.309 231 F C -0.756 174.618 175.800 -0.710 0.000 1.098 231 F CA -0.140 57.361 58.000 -0.832 0.000 0.937 231 F CB 2.178 40.305 39.000 -1.455 0.000 1.250 231 F HN 0.798 nan 8.300 nan 0.000 0.447 232 S N 3.838 118.935 115.700 -1.005 0.000 2.614 232 S HA 0.875 5.345 4.470 0.000 0.000 0.275 232 S C -1.612 172.601 174.600 -0.644 0.000 1.161 232 S CA -0.154 57.684 58.200 -0.604 0.000 0.969 232 S CB 1.119 64.115 63.200 -0.340 0.000 1.059 232 S HN 1.184 nan 8.310 nan 0.000 0.482 233 A N 2.746 125.386 122.820 -0.301 0.000 2.414 233 A HA 0.857 5.177 4.320 0.000 0.000 0.306 233 A C -0.617 176.988 177.584 0.035 0.000 1.054 233 A CA -0.668 51.337 52.037 -0.054 0.000 0.724 233 A CB 1.986 21.082 19.000 0.160 0.000 1.267 233 A HN 0.796 nan 8.150 nan 0.000 0.418 234 S N 2.001 117.744 115.700 0.072 0.000 2.756 234 S HA 0.517 4.987 4.470 0.000 0.000 0.303 234 S C -1.156 173.503 174.600 0.099 0.000 1.135 234 S CA -0.398 57.839 58.200 0.062 0.000 1.066 234 S CB 0.332 63.546 63.200 0.025 0.000 1.008 234 S HN 0.761 nan 8.310 nan 0.000 0.482 235 L N 8.372 129.656 121.223 0.102 0.000 2.287 235 L HA 0.485 4.825 4.340 0.000 0.000 0.280 235 L C -1.253 175.668 176.870 0.085 0.000 1.055 235 L CA -2.208 52.702 54.840 0.116 0.000 0.863 235 L CB 1.432 43.565 42.059 0.124 0.000 1.245 235 L HN 0.562 nan 8.230 nan 0.000 0.432 236 P HA -0.130 nan 4.420 nan 0.000 0.220 236 P C 0.878 178.212 177.300 0.057 0.000 1.144 236 P CA 0.575 63.709 63.100 0.056 0.000 0.800 236 P CB 0.077 31.807 31.700 0.051 0.000 0.772 237 G N 0.000 108.843 108.800 0.072 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 45.140 45.100 0.066 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925