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 1wbf_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 0.000 176.633 176.600 0.054 0.000 0.988 1 K CA 0.000 56.318 56.287 0.051 0.000 0.838 1 K CB 0.000 32.536 32.500 0.060 0.000 1.064 2 T N 1.801 116.387 114.554 0.052 0.000 3.337 2 T HA 0.336 4.685 4.350 -0.001 0.000 0.321 2 T C -0.578 174.152 174.700 0.050 0.000 0.852 2 T CA -0.312 61.814 62.100 0.043 0.000 1.242 2 T CB -0.228 68.650 68.868 0.017 0.000 0.979 2 T HN 0.724 nan 8.240 nan 0.000 0.508 3 I N 2.014 122.635 120.570 0.086 0.000 2.720 3 I HA 0.658 4.828 4.170 -0.001 0.000 0.287 3 I C -0.080 176.069 176.117 0.054 0.000 1.090 3 I CA 0.351 61.721 61.300 0.116 0.000 1.384 3 I CB 0.993 39.116 38.000 0.205 0.000 1.420 3 I HN 0.552 nan 8.210 nan 0.000 0.575 4 S N 6.037 121.756 115.700 0.030 0.000 2.548 4 S HA 0.655 5.124 4.470 -0.001 0.000 0.278 4 S C -1.194 173.352 174.600 -0.091 0.000 1.150 4 S CA -0.569 57.564 58.200 -0.112 0.000 0.907 4 S CB 0.934 64.075 63.200 -0.098 0.000 1.108 4 S HN 0.540 nan 8.310 nan 0.000 0.459 5 F N 1.970 121.756 119.950 -0.274 0.000 2.668 5 F HA 0.878 5.404 4.527 -0.001 0.000 0.309 5 F C -1.056 174.441 175.800 -0.505 0.000 1.117 5 F CA -0.899 56.833 58.000 -0.448 0.000 0.951 5 F CB 1.197 39.784 39.000 -0.689 0.000 1.323 5 F HN 0.551 nan 8.300 nan 0.000 0.451 6 N N 0.710 119.218 118.700 -0.320 0.000 2.371 6 N HA 0.598 5.337 4.740 -0.001 0.000 0.280 6 N C -2.471 172.771 175.510 -0.447 0.000 1.084 6 N CA -0.642 52.227 53.050 -0.303 0.000 0.892 6 N CB 1.663 40.048 38.487 -0.170 0.000 1.653 6 N HN 0.601 nan 8.380 nan 0.000 0.480 7 F N 2.257 122.255 119.950 0.080 0.000 2.500 7 F HA 0.413 4.940 4.527 -0.001 0.000 0.349 7 F C 1.065 176.760 175.800 -0.175 0.000 1.127 7 F CA -0.822 57.134 58.000 -0.074 0.000 0.998 7 F CB 1.629 40.519 39.000 -0.184 0.000 1.237 7 F HN 0.485 nan 8.300 nan 0.000 0.439 8 N N 1.536 120.239 118.700 0.005 0.000 2.270 8 N HA 0.118 4.858 4.740 -0.001 0.000 0.181 8 N C 0.630 176.055 175.510 -0.141 0.000 1.016 8 N CA 1.134 54.166 53.050 -0.030 0.000 0.870 8 N CB 0.140 38.632 38.487 0.007 0.000 0.979 8 N HN 0.741 nan 8.380 nan 0.000 0.431 9 Q N -0.493 119.119 119.800 -0.314 0.000 2.647 9 Q HA 0.523 4.863 4.340 -0.001 0.000 0.283 9 Q C -1.735 173.811 176.000 -0.757 0.000 0.943 9 Q CA -0.844 54.674 55.803 -0.475 0.000 0.813 9 Q CB 0.296 28.887 28.738 -0.245 0.000 1.477 9 Q HN 0.156 nan 8.270 nan 0.000 0.393 10 F N 2.095 121.920 119.950 -0.208 0.000 2.408 10 F HA 0.616 5.143 4.527 -0.000 0.000 0.344 10 F C 0.665 176.280 175.800 -0.308 0.000 1.112 10 F CA -0.589 57.260 58.000 -0.253 0.000 1.096 10 F CB 1.504 40.398 39.000 -0.178 0.000 1.129 10 F HN 0.574 nan 8.300 nan 0.000 0.486 11 H N 2.364 121.542 119.070 0.181 0.000 2.459 11 H HA 0.228 4.784 4.556 -0.001 0.000 0.332 11 H C -0.276 175.117 175.328 0.108 0.000 1.094 11 H CA -0.716 55.407 56.048 0.126 0.000 1.224 11 H CB 1.234 31.061 29.762 0.108 0.000 1.449 11 H HN 0.605 nan 8.280 nan 0.000 0.484 12 Q N 0.694 120.612 119.800 0.196 0.000 2.315 12 Q HA 0.058 4.398 4.340 -0.001 0.000 0.289 12 Q C 0.959 177.026 176.000 0.112 0.000 1.044 12 Q CA 1.060 56.935 55.803 0.120 0.000 0.920 12 Q CB 0.247 29.040 28.738 0.090 0.000 1.214 12 Q HN 1.016 nan 8.270 nan 0.000 0.392 13 N N 1.153 119.901 118.700 0.080 0.000 3.003 13 N HA -0.188 4.552 4.740 -0.001 0.000 0.237 13 N C -0.020 175.540 175.510 0.083 0.000 0.969 13 N CA 0.915 54.006 53.050 0.067 0.000 0.941 13 N CB -1.743 36.779 38.487 0.060 0.000 1.098 13 N HN 0.663 nan 8.380 nan 0.000 0.563 14 E N 0.221 120.484 120.200 0.106 0.000 2.614 14 E HA 0.399 4.749 4.350 -0.001 0.000 0.245 14 E C 1.497 178.154 176.600 0.094 0.000 1.039 14 E CA 1.333 57.812 56.400 0.133 0.000 0.948 14 E CB 0.294 30.061 29.700 0.112 0.000 0.937 14 E HN 0.863 nan 8.360 nan 0.000 0.498 15 E N 3.858 124.121 120.200 0.103 0.000 2.152 15 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 15 E C 1.426 178.051 176.600 0.041 0.000 0.983 15 E CA 1.353 57.788 56.400 0.059 0.000 0.818 15 E CB -0.433 29.299 29.700 0.052 0.000 0.758 15 E HN 0.740 nan 8.360 nan 0.000 0.467 16 Q N -0.895 118.973 119.800 0.113 0.000 2.451 16 Q HA 0.295 4.635 4.340 -0.001 0.000 0.206 16 Q C 0.662 176.709 176.000 0.079 0.000 0.947 16 Q CA -0.118 55.739 55.803 0.091 0.000 0.937 16 Q CB 0.271 29.203 28.738 0.324 0.000 1.025 16 Q HN 0.424 nan 8.270 nan 0.000 0.511 17 L N 0.308 121.581 121.223 0.083 0.000 2.365 17 L HA 0.440 4.780 4.340 -0.001 0.000 0.267 17 L C -0.302 176.560 176.870 -0.012 0.000 1.033 17 L CA -0.669 54.198 54.840 0.045 0.000 0.802 17 L CB 1.541 43.583 42.059 -0.028 0.000 1.267 17 L HN -0.159 nan 8.230 nan 0.000 0.457 18 K N 2.330 122.721 120.400 -0.016 0.000 2.761 18 K HA 0.312 4.631 4.320 -0.001 0.000 0.257 18 K C -1.707 174.878 176.600 -0.026 0.000 1.053 18 K CA -0.659 55.610 56.287 -0.031 0.000 1.035 18 K CB 0.856 33.328 32.500 -0.047 0.000 1.267 18 K HN 0.247 nan 8.250 nan 0.000 0.505 19 L N 2.756 123.959 121.223 -0.033 0.000 2.418 19 L HA 0.439 4.779 4.340 -0.001 0.000 0.265 19 L C 0.185 177.039 176.870 -0.026 0.000 1.143 19 L CA -0.023 54.795 54.840 -0.037 0.000 0.809 19 L CB 0.931 42.961 42.059 -0.047 0.000 1.124 19 L HN 0.713 nan 8.230 nan 0.000 0.456 20 Q N 1.731 121.517 119.800 -0.024 0.000 2.389 20 Q HA 0.565 4.904 4.340 -0.001 0.000 0.277 20 Q C -0.416 175.569 176.000 -0.024 0.000 1.082 20 Q CA -0.879 54.911 55.803 -0.022 0.000 0.810 20 Q CB 3.119 31.847 28.738 -0.017 0.000 1.374 20 Q HN 0.431 nan 8.270 nan 0.000 0.422 21 R N 0.573 121.059 120.500 -0.024 0.000 3.974 21 R HA -0.212 4.127 4.340 -0.001 0.000 0.376 21 R C 0.301 176.590 176.300 -0.018 0.000 0.241 21 R CA 1.734 57.820 56.100 -0.024 0.000 1.218 21 R CB -1.495 28.787 30.300 -0.029 0.000 1.032 21 R HN 0.847 nan 8.270 nan 0.000 0.547 22 D N 1.401 121.791 120.400 -0.016 0.000 2.277 22 D HA 0.152 4.792 4.640 -0.001 0.000 0.208 22 D C 0.624 176.919 176.300 -0.009 0.000 0.962 22 D CA 1.105 55.101 54.000 -0.006 0.000 0.865 22 D CB -0.343 40.459 40.800 0.004 0.000 0.939 22 D HN 0.592 nan 8.370 nan 0.000 0.510 23 A N 1.390 124.197 122.820 -0.021 0.000 2.587 23 A HA 0.241 4.561 4.320 -0.001 0.000 0.235 23 A C 0.689 178.248 177.584 -0.042 0.000 1.044 23 A CA 0.395 52.409 52.037 -0.039 0.000 0.754 23 A CB -0.138 18.830 19.000 -0.055 0.000 0.968 23 A HN 0.337 nan 8.150 nan 0.000 0.509 24 R N 1.034 121.503 120.500 -0.051 0.000 2.716 24 R HA 0.686 5.026 4.340 -0.001 0.000 0.271 24 R C -1.746 174.523 176.300 -0.052 0.000 1.028 24 R CA -0.946 55.129 56.100 -0.042 0.000 0.883 24 R CB 0.938 31.229 30.300 -0.014 0.000 1.250 24 R HN 0.414 nan 8.270 nan 0.000 0.465 25 I N 2.498 123.049 120.570 -0.031 0.000 2.321 25 I HA 0.254 4.424 4.170 -0.001 0.000 0.291 25 I C 0.574 176.707 176.117 0.027 0.000 0.998 25 I CA -0.666 60.630 61.300 -0.006 0.000 1.227 25 I CB 1.888 39.901 38.000 0.022 0.000 1.368 25 I HN 0.866 nan 8.210 nan 0.000 0.466 26 S N 3.528 119.250 115.700 0.038 0.000 2.661 26 S HA 0.172 4.642 4.470 -0.001 0.000 0.265 26 S C 1.333 175.968 174.600 0.059 0.000 1.225 26 S CA 0.015 58.241 58.200 0.044 0.000 0.986 26 S CB 1.419 64.644 63.200 0.040 0.000 1.008 26 S HN 0.717 nan 8.310 nan 0.000 0.565 27 S N 0.394 116.126 115.700 0.054 0.000 2.402 27 S HA -0.101 4.369 4.470 -0.001 0.000 0.229 27 S C 1.855 176.496 174.600 0.068 0.000 1.021 27 S CA 1.179 59.416 58.200 0.061 0.000 0.974 27 S CB -1.970 61.259 63.200 0.048 0.000 0.800 27 S HN 1.143 nan 8.310 nan 0.000 0.484 28 N N 0.382 119.118 118.700 0.060 0.000 2.521 28 N HA 0.393 5.132 4.740 -0.001 0.000 0.188 28 N C 1.151 176.700 175.510 0.066 0.000 1.146 28 N CA 1.397 54.483 53.050 0.060 0.000 0.893 28 N CB -1.078 37.439 38.487 0.050 0.000 0.975 28 N HN 1.507 nan 8.380 nan 0.000 0.451 29 S N -2.238 113.507 115.700 0.075 0.000 3.391 29 S HA -0.023 4.447 4.470 -0.001 0.000 0.283 29 S C 0.288 174.964 174.600 0.126 0.000 1.272 29 S CA 0.634 58.872 58.200 0.064 0.000 0.912 29 S CB -2.294 nan 63.200 nan 0.000 1.109 29 S HN 0.884 nan 8.310 nan 0.000 0.648 30 V N 1.157 121.150 119.914 0.131 0.000 2.617 30 V HA 0.793 4.913 4.120 -0.001 0.000 0.298 30 V C 0.351 176.510 176.094 0.109 0.000 1.048 30 V CA -0.469 61.929 62.300 0.163 0.000 0.964 30 V CB 1.685 33.564 31.823 0.094 0.000 1.004 30 V HN 0.866 nan 8.190 nan 0.000 0.466 31 L N 4.595 125.834 121.223 0.027 0.000 2.272 31 L HA 0.475 4.814 4.340 -0.001 0.000 0.284 31 L C 0.066 176.843 176.870 -0.154 0.000 1.045 31 L CA 0.222 54.923 54.840 -0.232 0.000 0.842 31 L CB 0.688 42.262 42.059 -0.807 0.000 1.224 31 L HN 0.676 nan 8.230 nan 0.000 0.430 32 E N 5.591 125.743 120.200 -0.080 0.000 2.105 32 E HA 0.141 4.490 4.350 -0.001 0.000 0.285 32 E C 0.710 177.285 176.600 -0.041 0.000 1.055 32 E CA -0.188 56.192 56.400 -0.033 0.000 0.843 32 E CB 1.176 30.877 29.700 0.003 0.000 1.067 32 E HN 0.724 nan 8.360 nan 0.000 0.398 33 L N 1.957 123.162 121.223 -0.031 0.000 2.093 33 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 33 L C 1.292 178.175 176.870 0.022 0.000 1.085 33 L CA 1.030 55.854 54.840 -0.027 0.000 0.755 33 L CB -0.457 41.579 42.059 -0.037 0.000 0.904 33 L HN 0.538 nan 8.230 nan 0.000 0.435 34 T N -3.567 111.038 114.554 0.085 0.000 2.924 34 T HA 0.329 4.678 4.350 -0.001 0.000 0.291 34 T C -0.138 174.613 174.700 0.085 0.000 1.045 34 T CA -1.063 61.098 62.100 0.101 0.000 1.015 34 T CB 2.140 71.122 68.868 0.191 0.000 1.103 34 T HN -0.207 nan 8.240 nan 0.000 0.496 35 K N 1.683 122.129 120.400 0.076 0.000 2.484 35 K HA 0.295 4.614 4.320 -0.001 0.000 0.280 35 K C -0.263 176.386 176.600 0.081 0.000 1.013 35 K CA 0.074 56.403 56.287 0.070 0.000 1.029 35 K CB 0.339 32.882 32.500 0.072 0.000 0.902 35 K HN 0.712 nan 8.250 nan 0.000 0.481 36 V N 1.063 121.015 119.914 0.064 0.000 2.567 36 V HA 0.375 4.495 4.120 -0.001 0.000 0.298 36 V C -0.321 175.803 176.094 0.051 0.000 1.047 36 V CA -1.247 61.090 62.300 0.061 0.000 0.880 36 V CB 1.433 33.284 31.823 0.047 0.000 1.009 36 V HN 0.337 nan 8.190 nan 0.000 0.429 37 V N 1.414 121.361 119.914 0.054 0.000 2.350 37 V HA 0.656 4.776 4.120 -0.001 0.000 0.276 37 V C 0.571 176.687 176.094 0.036 0.000 1.028 37 V CA -0.113 62.213 62.300 0.043 0.000 0.860 37 V CB 0.402 32.251 31.823 0.045 0.000 0.990 37 V HN 1.354 nan 8.190 nan 0.000 0.453 38 N N 3.836 122.553 118.700 0.028 0.000 2.714 38 N HA -0.160 4.580 4.740 -0.001 0.000 0.253 38 N C 1.212 176.733 175.510 0.019 0.000 1.024 38 N CA 1.864 54.928 53.050 0.022 0.000 0.726 38 N CB -1.140 37.359 38.487 0.020 0.000 0.908 38 N HN 2.210 nan 8.380 nan 0.000 0.542 39 G N -2.575 106.236 108.800 0.019 0.000 2.205 39 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.261 39 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.261 39 G C 0.033 174.937 174.900 0.007 0.000 0.980 39 G CA 0.386 45.491 45.100 0.009 0.000 0.632 39 G HN 0.851 nan 8.290 nan 0.000 0.533 40 V N 3.285 123.218 119.914 0.032 0.000 2.347 40 V HA 0.488 4.608 4.120 -0.001 0.000 0.280 40 V C -1.629 174.526 176.094 0.101 0.000 1.021 40 V CA -1.622 60.714 62.300 0.061 0.000 0.847 40 V CB 1.763 33.642 31.823 0.092 0.000 0.990 40 V HN 0.221 nan 8.190 nan 0.000 0.444 41 P HA 0.200 nan 4.420 nan 0.000 0.276 41 P C -0.180 177.241 177.300 0.202 0.000 1.235 41 P CA 0.101 63.285 63.100 0.141 0.000 0.772 41 P CB 0.932 32.701 31.700 0.116 0.000 0.871 42 T N 1.006 115.663 114.554 0.171 0.000 2.929 42 T HA 0.476 4.825 4.350 -0.001 0.000 0.284 42 T C 0.501 175.367 174.700 0.275 0.000 1.014 42 T CA -0.795 61.425 62.100 0.199 0.000 1.051 42 T CB 0.876 69.859 68.868 0.191 0.000 1.028 42 T HN 0.481 nan 8.240 nan 0.000 0.485 43 W N 2.517 123.813 121.300 -0.007 0.000 1.673 43 W HA 0.284 4.944 4.660 0.000 0.000 0.369 43 W C 0.486 176.993 176.519 -0.021 0.000 1.661 43 W CA -0.974 56.356 57.345 -0.025 0.000 1.821 43 W CB -1.581 27.837 29.460 -0.070 0.000 1.427 43 W HN 0.926 nan 8.180 nan 0.000 0.755 44 N N -0.054 118.421 118.700 -0.376 0.000 2.708 44 N HA -0.252 4.488 4.740 -0.001 0.000 0.251 44 N C -1.162 174.238 175.510 -0.184 0.000 1.017 44 N CA 1.283 54.029 53.050 -0.507 0.000 0.742 44 N CB -1.184 36.785 38.487 -0.863 0.000 0.943 44 N HN 0.710 nan 8.380 nan 0.000 0.539 45 S N -0.663 114.994 115.700 -0.072 0.000 2.536 45 S HA 0.817 5.287 4.470 -0.001 0.000 0.298 45 S C -0.778 173.810 174.600 -0.020 0.000 1.083 45 S CA -0.082 58.109 58.200 -0.015 0.000 0.995 45 S CB 1.608 64.840 63.200 0.055 0.000 1.058 45 S HN 0.250 nan 8.310 nan 0.000 0.488 46 T N 2.328 116.868 114.554 -0.023 0.000 3.032 46 T HA 0.718 5.068 4.350 -0.001 0.000 0.312 46 T C -0.432 174.253 174.700 -0.025 0.000 1.078 46 T CA -0.622 61.459 62.100 -0.031 0.000 1.028 46 T CB 1.533 70.370 68.868 -0.052 0.000 1.091 46 T HN 0.914 nan 8.240 nan 0.000 0.457 47 G N 1.783 110.566 108.800 -0.027 0.000 2.704 47 G HA2 0.780 4.740 3.960 -0.001 0.000 0.293 47 G HA3 0.780 4.740 3.960 -0.001 0.000 0.293 47 G C -1.817 173.064 174.900 -0.032 0.000 1.421 47 G CA -0.832 44.252 45.100 -0.027 0.000 0.870 47 G HN 0.626 nan 8.290 nan 0.000 0.492 48 R N -0.822 119.664 120.500 -0.023 0.000 2.668 48 R HA 0.739 5.079 4.340 -0.001 0.000 0.272 48 R C -1.045 175.259 176.300 0.007 0.000 1.019 48 R CA -0.719 55.386 56.100 0.007 0.000 0.894 48 R CB 2.634 32.945 30.300 0.018 0.000 1.228 48 R HN 0.867 nan 8.270 nan 0.000 0.460 49 A N 3.484 126.325 122.820 0.035 0.000 2.353 49 A HA 0.689 5.009 4.320 -0.001 0.000 0.299 49 A C -1.193 176.416 177.584 0.043 0.000 1.089 49 A CA -0.602 51.436 52.037 0.002 0.000 0.736 49 A CB 0.778 19.733 19.000 -0.075 0.000 1.195 49 A HN 0.523 nan 8.150 nan 0.000 0.447 50 L N 1.570 122.819 121.223 0.044 0.000 2.354 50 L HA 0.453 4.792 4.340 -0.001 0.000 0.269 50 L C -0.636 176.309 176.870 0.125 0.000 1.005 50 L CA -1.035 53.834 54.840 0.049 0.000 0.819 50 L CB 1.732 43.788 42.059 -0.004 0.000 1.311 50 L HN 0.747 nan 8.230 nan 0.000 0.423 51 Y N 1.393 121.719 120.300 0.044 0.000 2.465 51 Y HA 0.217 4.766 4.550 -0.001 0.000 0.331 51 Y C 1.103 176.943 175.900 -0.101 0.000 1.102 51 Y CA 0.077 58.133 58.100 -0.073 0.000 1.358 51 Y CB 1.461 39.742 38.460 -0.298 0.000 1.213 51 Y HN 0.754 nan 8.280 nan 0.000 0.525 52 A N 6.074 128.543 122.820 -0.585 0.000 1.884 52 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 52 A C 0.996 178.290 177.584 -0.483 0.000 1.197 52 A CA 1.563 53.316 52.037 -0.473 0.000 0.637 52 A CB -0.570 18.198 19.000 -0.387 0.000 0.827 52 A HN 0.747 nan 8.150 nan 0.000 0.450 53 K N 0.712 120.652 120.400 -0.767 0.000 2.174 53 K HA 0.372 4.692 4.320 -0.001 0.000 0.275 53 K C -2.687 173.807 176.600 -0.176 0.000 1.015 53 K CA -1.969 54.089 56.287 -0.382 0.000 0.933 53 K CB 0.737 33.067 32.500 -0.284 0.000 1.025 53 K HN 0.259 nan 8.250 nan 0.000 0.463 54 P HA 0.030 nan 4.420 nan 0.000 0.279 54 P C -0.579 176.746 177.300 0.042 0.000 1.239 54 P CA -0.498 62.589 63.100 -0.021 0.000 0.789 54 P CB 1.118 32.796 31.700 -0.038 0.000 0.933 55 V N 1.017 120.966 119.914 0.059 0.000 2.532 55 V HA 0.379 4.498 4.120 -0.001 0.000 0.295 55 V C -0.081 176.061 176.094 0.080 0.000 1.041 55 V CA -0.817 61.543 62.300 0.101 0.000 0.926 55 V CB 1.446 33.348 31.823 0.132 0.000 0.992 55 V HN 0.553 nan 8.190 nan 0.000 0.457 56 Q N 2.885 122.738 119.800 0.089 0.000 2.406 56 Q HA 0.331 4.671 4.340 -0.001 0.000 0.242 56 Q C 0.735 176.817 176.000 0.136 0.000 1.036 56 Q CA -0.182 55.659 55.803 0.063 0.000 0.904 56 Q CB 1.601 30.357 28.738 0.030 0.000 1.244 56 Q HN 1.085 nan 8.270 nan 0.000 0.478 57 V N 3.112 123.138 119.914 0.186 0.000 3.217 57 V HA 0.154 4.273 4.120 -0.001 0.000 0.264 57 V C 0.344 176.716 176.094 0.463 0.000 1.135 57 V CA 0.324 62.819 62.300 0.324 0.000 1.142 57 V CB -1.019 31.013 31.823 0.349 0.000 0.754 57 V HN 0.696 nan 8.190 nan 0.000 0.484 58 W N -1.179 120.181 121.300 0.100 0.000 2.926 58 W HA 0.669 5.329 4.660 -0.001 0.000 0.361 58 W C -2.460 174.100 176.519 0.068 0.000 1.195 58 W CA -0.935 56.465 57.345 0.090 0.000 1.177 58 W CB 1.111 30.625 29.460 0.091 0.000 1.453 58 W HN -0.001 nan 8.180 nan 0.000 0.571 59 D N 0.102 120.624 120.400 0.204 0.000 2.629 59 D HA 0.443 5.083 4.640 -0.001 0.000 0.250 59 D C 0.287 176.633 176.300 0.077 0.000 1.126 59 D CA -0.469 53.522 54.000 -0.015 0.000 0.852 59 D CB 2.657 43.489 40.800 0.052 0.000 1.335 59 D HN 0.248 nan 8.370 nan 0.000 0.518 60 S N 1.030 116.642 115.700 -0.147 0.000 2.395 60 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 60 S C 1.969 176.618 174.600 0.082 0.000 1.027 60 S CA 1.484 59.699 58.200 0.026 0.000 0.965 60 S CB -0.131 63.008 63.200 -0.103 0.000 0.812 60 S HN 0.794 nan 8.310 nan 0.000 0.482 61 T N 1.212 115.782 114.554 0.026 0.000 2.746 61 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 61 T C 2.045 176.780 174.700 0.059 0.000 1.039 61 T CA 1.953 64.073 62.100 0.035 0.000 1.142 61 T CB -1.044 67.831 68.868 0.012 0.000 0.866 61 T HN 0.549 nan 8.240 nan 0.000 0.444 62 T N -2.148 112.450 114.554 0.073 0.000 3.010 62 T HA 0.468 4.817 4.350 -0.001 0.000 0.252 62 T C 2.053 176.822 174.700 0.114 0.000 1.047 62 T CA 0.843 62.992 62.100 0.081 0.000 1.140 62 T CB -0.515 68.398 68.868 0.076 0.000 0.885 62 T HN 1.117 nan 8.240 nan 0.000 0.464 63 G N 1.558 110.464 108.800 0.177 0.000 2.159 63 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.227 63 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.227 63 G C -0.203 174.826 174.900 0.215 0.000 0.986 63 G CA -0.180 45.054 45.100 0.224 0.000 0.651 63 G HN 0.681 nan 8.290 nan 0.000 0.523 64 N N -0.145 118.678 118.700 0.203 0.000 2.497 64 N HA 0.443 5.183 4.740 -0.001 0.000 0.271 64 N C -0.182 175.483 175.510 0.259 0.000 1.142 64 N CA 0.122 53.280 53.050 0.181 0.000 0.965 64 N CB 2.362 40.929 38.487 0.134 0.000 1.077 64 N HN 0.231 nan 8.380 nan 0.000 0.462 65 V N 1.967 122.012 119.914 0.219 0.000 2.581 65 V HA 0.708 4.828 4.120 -0.001 0.000 0.303 65 V C -0.226 176.019 176.094 0.253 0.000 1.041 65 V CA -0.569 61.898 62.300 0.279 0.000 0.907 65 V CB 1.282 33.236 31.823 0.218 0.000 0.994 65 V HN 0.754 nan 8.190 nan 0.000 0.442 66 A N 4.669 127.673 122.820 0.307 0.000 2.351 66 A HA 0.707 5.027 4.320 -0.001 0.000 0.257 66 A C 0.325 178.102 177.584 0.322 0.000 1.087 66 A CA -0.143 52.061 52.037 0.279 0.000 0.798 66 A CB 0.478 19.654 19.000 0.293 0.000 1.033 66 A HN 0.955 nan 8.150 nan 0.000 0.488 67 S N 0.087 115.904 115.700 0.195 0.000 2.525 67 S HA 0.769 5.239 4.470 -0.001 0.000 0.290 67 S C -0.712 173.975 174.600 0.144 0.000 1.152 67 S CA -0.248 58.007 58.200 0.092 0.000 1.072 67 S CB 0.674 63.858 63.200 -0.028 0.000 1.027 67 S HN 0.812 nan 8.310 nan 0.000 0.500 68 F N -0.037 119.936 119.950 0.037 0.000 2.662 68 F HA 0.831 5.358 4.527 -0.001 0.000 0.312 68 F C -0.869 174.807 175.800 -0.207 0.000 1.113 68 F CA -1.076 56.826 58.000 -0.162 0.000 0.951 68 F CB 1.310 40.181 39.000 -0.215 0.000 1.344 68 F HN 0.526 nan 8.300 nan 0.000 0.462 69 E N 0.523 120.683 120.200 -0.066 0.000 2.331 69 E HA 0.573 4.923 4.350 -0.001 0.000 0.275 69 E C -1.910 174.588 176.600 -0.171 0.000 0.895 69 E CA -0.697 55.642 56.400 -0.101 0.000 0.753 69 E CB 2.427 32.034 29.700 -0.154 0.000 1.216 69 E HN 0.938 nan 8.360 nan 0.000 0.434 70 T N 2.903 117.450 114.554 -0.012 0.000 2.993 70 T HA 0.560 4.910 4.350 -0.001 0.000 0.312 70 T C -1.567 173.240 174.700 0.178 0.000 1.115 70 T CA -0.580 61.570 62.100 0.082 0.000 1.027 70 T CB 0.852 69.849 68.868 0.214 0.000 1.116 70 T HN 0.462 nan 8.240 nan 0.000 0.464 71 R N 2.792 123.461 120.500 0.283 0.000 2.686 71 R HA 0.800 5.139 4.340 -0.001 0.000 0.283 71 R C -1.283 175.329 176.300 0.519 0.000 0.978 71 R CA -0.774 55.462 56.100 0.227 0.000 0.897 71 R CB 1.734 32.078 30.300 0.074 0.000 1.192 71 R HN 0.614 nan 8.270 nan 0.000 0.457 72 F N -1.962 118.150 119.950 0.271 0.000 2.711 72 F HA 0.696 5.222 4.527 -0.000 0.000 0.313 72 F C -1.191 174.702 175.800 0.155 0.000 1.141 72 F CA -1.067 57.129 58.000 0.326 0.000 0.941 72 F CB 1.637 40.922 39.000 0.474 0.000 1.349 72 F HN 0.221 nan 8.300 nan 0.000 0.464 73 S N 1.092 116.955 115.700 0.272 0.000 2.521 73 S HA 0.795 5.264 4.470 -0.001 0.000 0.295 73 S C -1.196 173.514 174.600 0.185 0.000 1.098 73 S CA -0.624 57.601 58.200 0.041 0.000 0.999 73 S CB 1.446 64.654 63.200 0.014 0.000 1.034 73 S HN 0.737 nan 8.310 nan 0.000 0.483 74 F N -0.297 119.653 119.950 -0.000 0.000 2.679 74 F HA 0.936 5.462 4.527 -0.000 0.000 0.341 74 F C -0.247 175.567 175.800 0.024 0.000 1.095 74 F CA -1.143 56.864 58.000 0.012 0.000 1.004 74 F CB 1.259 40.252 39.000 -0.012 0.000 1.388 74 F HN 0.466 nan 8.300 nan 0.000 0.505 75 S N 0.670 116.584 115.700 0.356 0.000 2.603 75 S HA 0.686 5.156 4.470 -0.001 0.000 0.274 75 S C -1.628 173.154 174.600 0.303 0.000 1.168 75 S CA -0.506 57.826 58.200 0.220 0.000 0.963 75 S CB 0.769 64.033 63.200 0.106 0.000 1.078 75 S HN 0.676 nan 8.310 nan 0.000 0.477 76 I N 4.356 125.107 120.570 0.301 0.000 2.411 76 I HA 0.474 4.644 4.170 -0.001 0.000 0.284 76 I C -0.094 176.080 176.117 0.095 0.000 1.012 76 I CA -0.557 60.856 61.300 0.188 0.000 1.119 76 I CB 1.674 39.848 38.000 0.289 0.000 1.261 76 I HN 0.504 nan 8.210 nan 0.000 0.448 77 R N 6.195 126.705 120.500 0.018 0.000 2.295 77 R HA 0.422 4.762 4.340 -0.001 0.000 0.324 77 R C -0.943 175.339 176.300 -0.029 0.000 0.968 77 R CA -0.465 55.631 56.100 -0.007 0.000 0.837 77 R CB 0.997 31.285 30.300 -0.020 0.000 1.133 77 R HN 0.553 nan 8.270 nan 0.000 0.450 78 Q N 5.660 125.447 119.800 -0.021 0.000 2.466 78 Q HA 0.223 4.562 4.340 -0.001 0.000 0.242 78 Q C -1.948 174.003 176.000 -0.082 0.000 1.046 78 Q CA -1.917 53.879 55.803 -0.012 0.000 0.841 78 Q CB 1.989 30.747 28.738 0.034 0.000 1.193 78 Q HN 0.529 nan 8.270 nan 0.000 0.508 79 P HA -0.096 nan 4.420 nan 0.000 0.218 79 P C -0.516 176.469 177.300 -0.525 0.000 1.152 79 P CA 0.936 63.761 63.100 -0.458 0.000 0.826 79 P CB 0.330 31.559 31.700 -0.786 0.000 0.790 80 F N 0.633 120.580 119.950 -0.006 0.000 2.293 80 F HA 0.317 4.844 4.527 -0.000 0.000 0.370 80 F C -1.232 174.567 175.800 -0.002 0.000 1.090 80 F CA -2.469 55.524 58.000 -0.012 0.000 1.133 80 F CB 0.533 39.522 39.000 -0.019 0.000 1.360 80 F HN -0.045 nan 8.300 nan 0.000 0.489 81 P HA -0.074 nan 4.420 nan 0.000 0.226 81 P C 0.369 177.715 177.300 0.077 0.000 1.153 81 P CA 0.819 63.963 63.100 0.073 0.000 0.777 81 P CB 0.231 31.949 31.700 0.030 0.000 0.794 82 R N 0.735 121.282 120.500 0.077 0.000 2.744 82 R HA 0.485 4.825 4.340 -0.001 0.000 0.279 82 R C -2.366 173.913 176.300 -0.035 0.000 0.977 82 R CA -1.528 54.578 56.100 0.011 0.000 0.906 82 R CB -0.482 29.816 30.300 -0.004 0.000 1.197 82 R HN -0.040 nan 8.270 nan 0.000 0.463 83 P HA -0.022 nan 4.420 nan 0.000 0.224 83 P C -0.531 176.616 177.300 -0.254 0.000 1.157 83 P CA 1.169 64.091 63.100 -0.298 0.000 0.799 83 P CB 0.085 31.466 31.700 -0.531 0.000 0.809 84 H N -3.509 115.633 119.070 0.120 0.000 3.163 84 H HA 0.334 4.890 4.556 -0.000 0.000 0.298 84 H C -3.374 172.072 175.328 0.198 0.000 1.187 84 H CA -1.962 54.194 56.048 0.180 0.000 1.525 84 H CB 0.004 29.941 29.762 0.290 0.000 2.172 84 H HN -0.170 nan 8.280 nan 0.000 0.397 85 P HA 0.487 nan 4.420 nan 0.000 0.272 85 P C -0.642 176.831 177.300 0.289 0.000 1.240 85 P CA 0.040 63.300 63.100 0.266 0.000 0.791 85 P CB 1.011 32.830 31.700 0.198 0.000 0.978 86 A N 0.720 123.671 122.820 0.218 0.000 2.567 86 A HA 0.401 4.721 4.320 -0.001 0.000 0.291 86 A C -0.449 177.287 177.584 0.253 0.000 1.048 86 A CA -0.393 51.760 52.037 0.192 0.000 0.661 86 A CB 0.542 19.446 19.000 -0.160 0.000 1.288 86 A HN 0.432 nan 8.150 nan 0.000 0.424 87 D N -0.422 120.154 120.400 0.295 0.000 2.454 87 D HA 0.423 5.063 4.640 -0.001 0.000 0.219 87 D C 0.796 177.386 176.300 0.483 0.000 1.081 87 D CA 1.683 55.850 54.000 0.278 0.000 0.867 87 D CB 1.405 42.255 40.800 0.083 0.000 1.054 87 D HN 1.494 nan 8.370 nan 0.000 0.500 88 G N 0.777 109.833 108.800 0.427 0.000 2.347 88 G HA2 0.222 4.182 3.960 -0.001 0.000 0.341 88 G HA3 0.222 4.182 3.960 -0.001 0.000 0.341 88 G C -1.669 173.150 174.900 -0.134 0.000 1.287 88 G CA -0.474 44.809 45.100 0.305 0.000 0.984 88 G HN 0.195 nan 8.290 nan 0.000 0.526 89 L N -1.959 119.160 121.223 -0.174 0.000 2.359 89 L HA 1.024 5.364 4.340 -0.001 0.000 0.256 89 L C -0.063 176.703 176.870 -0.173 0.000 1.026 89 L CA -1.223 53.489 54.840 -0.212 0.000 0.828 89 L CB 2.203 44.167 42.059 -0.159 0.000 1.406 89 L HN 1.927 nan 8.230 nan 0.000 0.413 90 V N -1.427 118.451 119.914 -0.061 0.000 3.087 90 V HA 0.638 4.758 4.120 -0.001 0.000 0.306 90 V C -1.220 175.031 176.094 0.261 0.000 1.187 90 V CA -0.551 61.770 62.300 0.036 0.000 0.999 90 V CB 1.703 33.425 31.823 -0.169 0.000 1.049 90 V HN 0.928 nan 8.190 nan 0.000 0.431 91 F N 5.655 125.720 119.950 0.191 0.000 2.399 91 F HA 0.940 5.467 4.527 -0.000 0.000 0.334 91 F C -0.783 175.107 175.800 0.150 0.000 1.097 91 F CA -1.421 56.579 58.000 0.000 0.000 1.076 91 F CB 1.552 40.573 39.000 0.036 0.000 1.162 91 F HN 0.801 nan 8.300 nan 0.000 0.495 92 F N 4.750 124.104 119.950 -0.992 0.000 2.668 92 F HA 0.743 5.270 4.527 -0.000 0.000 0.309 92 F C -2.183 173.251 175.800 -0.610 0.000 1.117 92 F CA -1.978 55.694 58.000 -0.547 0.000 0.951 92 F CB 0.918 39.748 39.000 -0.283 0.000 1.323 92 F HN 0.291 nan 8.300 nan 0.000 0.451 93 I N 2.603 122.939 120.570 -0.390 0.000 2.418 93 I HA 0.790 4.960 4.170 -0.001 0.000 0.287 93 I C -0.408 175.720 176.117 0.018 0.000 1.008 93 I CA -0.782 60.318 61.300 -0.332 0.000 1.104 93 I CB 1.465 39.381 38.000 -0.141 0.000 1.264 93 I HN 1.029 nan 8.210 nan 0.000 0.438 94 A N 7.366 130.187 122.820 0.001 0.000 2.530 94 A HA 0.940 5.259 4.320 -0.001 0.000 0.288 94 A C -2.914 174.741 177.584 0.118 0.000 1.172 94 A CA -1.828 50.366 52.037 0.261 0.000 0.733 94 A CB 1.548 20.869 19.000 0.536 0.000 1.320 94 A HN 0.355 nan 8.150 nan 0.000 0.419 95 P HA 0.262 nan 4.420 nan 0.000 0.272 95 P C -2.419 174.863 177.300 -0.031 0.000 1.223 95 P CA -0.778 62.350 63.100 0.046 0.000 0.784 95 P CB -0.096 31.635 31.700 0.052 0.000 0.923 96 P HA -0.129 nan 4.420 nan 0.000 0.271 96 P C -0.228 177.023 177.300 -0.083 0.000 1.233 96 P CA 0.390 63.455 63.100 -0.059 0.000 0.795 96 P CB 0.046 31.716 31.700 -0.050 0.000 0.936 97 N N -1.852 116.800 118.700 -0.081 0.000 2.705 97 N HA -0.123 4.617 4.740 -0.001 0.000 0.255 97 N C -0.158 175.273 175.510 -0.131 0.000 1.008 97 N CA 1.205 54.201 53.050 -0.089 0.000 0.742 97 N CB -1.816 36.626 38.487 -0.076 0.000 0.906 97 N HN 0.566 nan 8.380 nan 0.000 0.541 98 T N -3.505 110.959 114.554 -0.149 0.000 2.899 98 T HA 0.643 4.992 4.350 -0.001 0.000 0.284 98 T C 0.638 175.246 174.700 -0.154 0.000 1.004 98 T CA -0.408 61.541 62.100 -0.252 0.000 1.043 98 T CB 1.846 70.541 68.868 -0.289 0.000 1.013 98 T HN 0.443 nan 8.240 nan 0.000 0.518 99 Q N 0.423 120.122 119.800 -0.167 0.000 2.342 99 Q HA 0.568 4.907 4.340 -0.001 0.000 0.267 99 Q C 0.106 176.079 176.000 -0.045 0.000 1.038 99 Q CA -1.128 54.626 55.803 -0.082 0.000 0.832 99 Q CB 0.585 29.281 28.738 -0.070 0.000 1.323 99 Q HN 0.846 nan 8.270 nan 0.000 0.448 100 T N 2.653 117.182 114.554 -0.041 0.000 2.695 100 T HA 0.357 4.707 4.350 -0.001 0.000 0.264 100 T C 1.106 175.784 174.700 -0.036 0.000 0.993 100 T CA 0.475 62.546 62.100 -0.048 0.000 1.248 100 T CB -0.405 68.434 68.868 -0.049 0.000 0.946 100 T HN 0.916 nan 8.240 nan 0.000 0.526 101 G N 2.697 111.479 108.800 -0.030 0.000 2.468 101 G HA2 0.261 4.220 3.960 -0.001 0.000 0.264 101 G HA3 0.261 4.220 3.960 -0.001 0.000 0.264 101 G C 0.106 174.985 174.900 -0.034 0.000 1.460 101 G CA -0.579 44.503 45.100 -0.029 0.000 1.060 101 G HN 0.607 nan 8.290 nan 0.000 0.543 102 E N -0.944 119.247 120.200 -0.014 0.000 2.398 102 E HA 0.428 4.778 4.350 -0.001 0.000 0.263 102 E C 0.941 177.569 176.600 0.047 0.000 1.046 102 E CA 0.822 57.258 56.400 0.060 0.000 0.908 102 E CB 0.822 30.683 29.700 0.270 0.000 0.963 102 E HN 0.535 nan 8.360 nan 0.000 0.431 103 G N 1.157 109.940 108.800 -0.028 0.000 2.630 103 G HA2 0.521 4.481 3.960 -0.001 0.000 0.223 103 G HA3 0.521 4.481 3.960 -0.001 0.000 0.223 103 G C 0.523 175.327 174.900 -0.159 0.000 1.434 103 G CA -0.072 44.978 45.100 -0.084 0.000 1.057 103 G HN 0.850 nan 8.290 nan 0.000 0.570 104 G N -0.955 107.726 108.800 -0.198 0.000 2.574 104 G HA2 0.089 4.049 3.960 -0.001 0.000 0.286 104 G HA3 0.089 4.049 3.960 -0.001 0.000 0.286 104 G C 1.324 176.009 174.900 -0.359 0.000 1.212 104 G CA 0.774 45.711 45.100 -0.271 0.000 0.979 104 G HN 1.801 nan 8.290 nan 0.000 0.557 105 G N -1.252 107.317 108.800 -0.385 0.000 2.882 105 G HA2 0.253 4.213 3.960 -0.001 0.000 0.206 105 G HA3 0.253 4.213 3.960 -0.001 0.000 0.206 105 G C 0.961 175.511 174.900 -0.582 0.000 1.155 105 G CA 1.519 46.369 45.100 -0.417 0.000 0.800 105 G HN 0.530 nan 8.290 nan 0.000 0.524 106 Y N -1.187 118.826 120.300 -0.478 0.000 2.458 106 Y HA 0.292 4.841 4.550 -0.001 0.000 0.256 106 Y C 1.057 176.760 175.900 -0.329 0.000 1.159 106 Y CA -2.137 55.778 58.100 -0.309 0.000 1.261 106 Y CB -0.215 38.190 38.460 -0.092 0.000 1.119 106 Y HN 0.207 nan 8.280 nan 0.000 0.524 107 F N -0.590 119.417 119.950 0.095 0.000 3.021 107 F HA -0.254 4.273 4.527 -0.000 0.000 0.294 107 F C 1.676 177.392 175.800 -0.139 0.000 0.761 107 F CA 1.007 58.977 58.000 -0.050 0.000 1.102 107 F CB -1.845 37.110 39.000 -0.075 0.000 1.380 107 F HN 0.152 nan 8.300 nan 0.000 0.387 108 G N -0.140 108.651 108.800 -0.015 0.000 2.143 108 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.249 108 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.249 108 G C 0.754 175.538 174.900 -0.194 0.000 0.981 108 G CA 0.636 45.683 45.100 -0.087 0.000 0.665 108 G HN 0.984 nan 8.290 nan 0.000 0.528 109 I N -4.853 115.573 120.570 -0.240 0.000 3.673 109 I HA 0.512 4.682 4.170 -0.001 0.000 0.281 109 I C 1.152 177.043 176.117 -0.376 0.000 1.182 109 I CA -0.511 60.511 61.300 -0.463 0.000 1.391 109 I CB 0.120 37.586 38.000 -0.891 0.000 1.383 109 I HN -0.017 nan 8.210 nan 0.000 0.456 110 Y N 3.859 123.888 120.300 -0.452 0.000 2.309 110 Y HA 0.481 5.031 4.550 -0.000 0.000 0.327 110 Y C -0.466 175.200 175.900 -0.390 0.000 1.172 110 Y CA -1.184 56.660 58.100 -0.426 0.000 1.280 110 Y CB 0.636 38.842 38.460 -0.424 0.000 1.234 110 Y HN 0.224 nan 8.280 nan 0.000 0.512 111 N N 6.829 125.041 118.700 -0.812 0.000 2.621 111 N HA 0.321 5.061 4.740 -0.001 0.000 0.271 111 N C -2.613 172.414 175.510 -0.805 0.000 1.181 111 N CA -1.998 50.670 53.050 -0.637 0.000 0.805 111 N CB 1.662 40.011 38.487 -0.230 0.000 1.351 111 N HN 0.215 nan 8.380 nan 0.000 0.539 112 P HA -0.065 nan 4.420 nan 0.000 0.217 112 P C 1.183 178.293 177.300 -0.317 0.000 1.148 112 P CA 1.046 63.733 63.100 -0.688 0.000 0.828 112 P CB 0.427 31.816 31.700 -0.519 0.000 0.783 113 L N -2.411 118.672 121.223 -0.234 0.000 2.395 113 L HA 0.057 4.397 4.340 -0.001 0.000 0.218 113 L C 1.121 177.935 176.870 -0.093 0.000 1.130 113 L CA 0.824 55.588 54.840 -0.127 0.000 0.826 113 L CB -0.114 41.891 42.059 -0.090 0.000 0.941 113 L HN -0.076 nan 8.230 nan 0.000 0.451 114 S N -0.469 115.169 115.700 -0.103 0.000 2.512 114 S HA 0.325 4.794 4.470 -0.001 0.000 0.161 114 S C -2.416 172.194 174.600 0.017 0.000 1.383 114 S CA -1.056 57.127 58.200 -0.028 0.000 1.248 114 S CB 0.186 63.384 63.200 -0.002 0.000 1.488 114 S HN -0.124 nan 8.310 nan 0.000 0.382 115 P HA 0.266 nan 4.420 nan 0.000 0.268 115 P C -1.005 176.379 177.300 0.141 0.000 1.208 115 P CA 0.173 63.269 63.100 -0.006 0.000 0.777 115 P CB 0.139 31.829 31.700 -0.017 0.000 0.875 116 Y N -0.397 119.964 120.300 0.102 0.000 2.638 116 Y HA 0.690 5.239 4.550 -0.001 0.000 0.335 116 Y C -3.098 172.891 175.900 0.148 0.000 1.155 116 Y CA -3.136 55.027 58.100 0.106 0.000 1.046 116 Y CB 0.064 38.586 38.460 0.104 0.000 1.303 116 Y HN 0.196 nan 8.280 nan 0.000 0.460 117 P HA 0.442 nan 4.420 nan 0.000 0.282 117 P C -1.290 176.202 177.300 0.320 0.000 1.249 117 P CA 0.136 63.320 63.100 0.141 0.000 0.806 117 P CB 1.234 33.000 31.700 0.111 0.000 0.984 118 F N -0.318 119.676 119.950 0.073 0.000 2.703 118 F HA 0.605 5.131 4.527 -0.001 0.000 0.308 118 F C -2.130 173.706 175.800 0.059 0.000 1.126 118 F CA -1.307 56.765 58.000 0.121 0.000 0.959 118 F CB 0.767 39.865 39.000 0.164 0.000 1.297 118 F HN 0.054 nan 8.300 nan 0.000 0.441 119 V N 2.315 122.425 119.914 0.328 0.000 2.487 119 V HA 0.946 5.066 4.120 -0.001 0.000 0.298 119 V C -0.425 175.880 176.094 0.352 0.000 1.028 119 V CA -0.133 62.294 62.300 0.211 0.000 0.860 119 V CB 1.143 33.037 31.823 0.119 0.000 0.991 119 V HN 1.333 nan 8.190 nan 0.000 0.427 120 A N 4.249 127.278 122.820 0.349 0.000 2.587 120 A HA 0.908 5.228 4.320 -0.001 0.000 0.293 120 A C -1.545 176.170 177.584 0.218 0.000 1.087 120 A CA -0.567 51.655 52.037 0.307 0.000 0.692 120 A CB 2.225 21.415 19.000 0.316 0.000 1.291 120 A HN 0.606 nan 8.150 nan 0.000 0.407 121 V N 2.210 122.247 119.914 0.204 0.000 2.378 121 V HA 0.439 4.558 4.120 -0.001 0.000 0.288 121 V C -0.135 175.859 176.094 -0.167 0.000 1.016 121 V CA -0.354 61.975 62.300 0.048 0.000 0.840 121 V CB 1.234 33.143 31.823 0.142 0.000 0.994 121 V HN 1.031 nan 8.190 nan 0.000 0.431 122 E N 4.141 124.146 120.200 -0.324 0.000 2.232 122 E HA 0.735 5.085 4.350 -0.001 0.000 0.264 122 E C -1.616 174.567 176.600 -0.695 0.000 0.973 122 E CA -0.769 55.357 56.400 -0.456 0.000 0.849 122 E CB 1.876 31.346 29.700 -0.383 0.000 1.198 122 E HN 0.393 nan 8.360 nan 0.000 0.407 123 F N 0.917 120.816 119.950 -0.085 0.000 2.646 123 F HA 0.246 4.773 4.527 -0.000 0.000 0.364 123 F C -0.511 175.333 175.800 0.072 0.000 1.137 123 F CA -0.930 57.123 58.000 0.088 0.000 1.085 123 F CB 1.493 40.457 39.000 -0.060 0.000 1.331 123 F HN 0.402 nan 8.300 nan 0.000 0.472 124 D N 1.528 122.035 120.400 0.178 0.000 2.198 124 D HA 0.228 4.868 4.640 -0.001 0.000 0.245 124 D C 0.859 177.173 176.300 0.024 0.000 1.079 124 D CA 0.098 54.163 54.000 0.108 0.000 0.854 124 D CB 1.878 42.690 40.800 0.020 0.000 1.148 124 D HN 0.608 nan 8.370 nan 0.000 0.456 125 T N 0.519 115.173 114.554 0.166 0.000 3.010 125 T HA 0.185 4.534 4.350 -0.001 0.000 0.257 125 T C 0.353 175.136 174.700 0.138 0.000 1.020 125 T CA -0.363 61.811 62.100 0.122 0.000 0.938 125 T CB 0.040 69.043 68.868 0.226 0.000 1.049 125 T HN 0.207 nan 8.240 nan 0.000 0.522 126 F N 2.347 122.294 119.950 -0.004 0.000 2.493 126 F HA 0.588 5.114 4.527 -0.001 0.000 0.329 126 F C 0.033 175.748 175.800 -0.143 0.000 1.126 126 F CA -1.836 56.115 58.000 -0.081 0.000 0.937 126 F CB 1.740 40.684 39.000 -0.094 0.000 1.146 126 F HN -0.150 nan 8.300 nan 0.000 0.442 127 R N 5.269 125.199 120.500 -0.950 0.000 2.419 127 R HA 0.232 4.571 4.340 -0.001 0.000 0.305 127 R C -0.479 175.317 176.300 -0.840 0.000 1.242 127 R CA -0.130 55.558 56.100 -0.687 0.000 1.105 127 R CB -0.444 29.583 30.300 -0.454 0.000 1.116 127 R HN 0.779 nan 8.270 nan 0.000 0.523 128 N N -0.156 118.086 118.700 -0.763 0.000 2.294 128 N HA -0.030 4.710 4.740 -0.001 0.000 0.248 128 N C 1.324 176.380 175.510 -0.756 0.000 1.300 128 N CA 0.382 52.869 53.050 -0.938 0.000 0.925 128 N CB 0.602 37.926 38.487 -1.938 0.000 1.188 128 N HN 0.435 nan 8.380 nan 0.000 0.512 129 T N -2.888 111.310 114.554 -0.593 0.000 2.915 129 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 129 T C 1.306 175.978 174.700 -0.047 0.000 1.071 129 T CA 1.108 63.084 62.100 -0.207 0.000 1.132 129 T CB -0.479 68.381 68.868 -0.013 0.000 0.878 129 T HN 0.793 nan 8.240 nan 0.000 0.479 130 W N 1.158 122.477 121.300 0.032 0.000 3.256 130 W HA 0.503 5.162 4.660 -0.000 0.000 0.269 130 W C -0.499 176.043 176.519 0.039 0.000 1.310 130 W CA -1.033 56.336 57.345 0.039 0.000 1.673 130 W CB -0.151 29.348 29.460 0.063 0.000 1.115 130 W HN -0.106 nan 8.180 nan 0.000 0.686 131 D N 2.496 122.813 120.400 -0.138 0.000 2.229 131 D HA 0.287 4.927 4.640 -0.001 0.000 0.249 131 D C -2.022 174.280 176.300 0.003 0.000 1.027 131 D CA -1.510 52.493 54.000 0.004 0.000 0.923 131 D CB 1.802 42.561 40.800 -0.070 0.000 1.174 131 D HN -0.128 nan 8.370 nan 0.000 0.443 132 P HA 0.211 nan 4.420 nan 0.000 0.286 132 P C -0.636 176.728 177.300 0.108 0.000 1.292 132 P CA -0.667 62.439 63.100 0.009 0.000 0.842 132 P CB 0.975 32.634 31.700 -0.068 0.000 1.207 133 Q N 0.043 119.883 119.800 0.065 0.000 2.568 133 Q HA -0.024 4.316 4.340 -0.001 0.000 0.367 133 Q C -0.081 175.991 176.000 0.121 0.000 1.138 133 Q CA 1.185 57.020 55.803 0.054 0.000 1.109 133 Q CB -0.672 28.087 28.738 0.035 0.000 1.138 133 Q HN 0.296 nan 8.270 nan 0.000 0.419 134 I N 1.695 122.245 120.570 -0.034 0.000 2.707 134 I HA 0.712 4.881 4.170 -0.001 0.000 0.309 134 I C -2.312 173.676 176.117 -0.215 0.000 1.001 134 I CA -2.605 58.593 61.300 -0.171 0.000 1.129 134 I CB 0.841 38.702 38.000 -0.232 0.000 1.308 134 I HN 0.438 nan 8.210 nan 0.000 0.466 135 P HA 0.459 nan 4.420 nan 0.000 0.278 135 P C -1.365 175.628 177.300 -0.512 0.000 1.258 135 P CA -0.226 62.528 63.100 -0.576 0.000 0.811 135 P CB 0.597 31.745 31.700 -0.920 0.000 1.063 136 H N -1.407 117.656 119.070 -0.012 0.000 3.046 136 H HA 0.508 5.064 4.556 -0.001 0.000 0.361 136 H C -1.112 174.472 175.328 0.427 0.000 1.235 136 H CA -0.933 55.267 56.048 0.253 0.000 1.146 136 H CB 0.599 30.437 29.762 0.126 0.000 1.859 136 H HN 0.146 nan 8.280 nan 0.000 0.548 137 I N 1.127 122.016 120.570 0.532 0.000 2.612 137 I HA 0.519 4.689 4.170 -0.001 0.000 0.295 137 I C 0.616 176.832 176.117 0.165 0.000 1.011 137 I CA -0.224 61.178 61.300 0.171 0.000 1.326 137 I CB 1.701 39.728 38.000 0.045 0.000 1.427 137 I HN 0.792 nan 8.210 nan 0.000 0.537 138 G N 5.333 114.148 108.800 0.025 0.000 2.746 138 G HA2 0.623 4.583 3.960 -0.001 0.000 0.297 138 G HA3 0.623 4.583 3.960 -0.001 0.000 0.297 138 G C -1.197 173.716 174.900 0.021 0.000 1.426 138 G CA -0.548 44.588 45.100 0.061 0.000 0.989 138 G HN 0.429 nan 8.290 nan 0.000 0.520 139 I N 1.779 122.375 120.570 0.044 0.000 2.331 139 I HA 0.276 4.446 4.170 -0.001 0.000 0.292 139 I C -0.881 175.271 176.117 0.058 0.000 0.998 139 I CA -0.638 60.698 61.300 0.061 0.000 1.267 139 I CB 1.647 39.687 38.000 0.068 0.000 1.386 139 I HN 0.214 nan 8.210 nan 0.000 0.476 140 D N 6.363 126.814 120.400 0.085 0.000 2.408 140 D HA 0.387 5.027 4.640 -0.001 0.000 0.243 140 D C -0.673 175.609 176.300 -0.030 0.000 1.075 140 D CA -0.178 53.861 54.000 0.065 0.000 0.832 140 D CB 2.584 43.517 40.800 0.221 0.000 1.162 140 D HN 0.034 nan 8.370 nan 0.000 0.515 141 V N 3.283 123.093 119.914 -0.175 0.000 2.326 141 V HA 0.212 4.332 4.120 -0.001 0.000 0.281 141 V C 0.583 176.361 176.094 -0.527 0.000 1.015 141 V CA -0.757 61.371 62.300 -0.288 0.000 0.823 141 V CB 0.623 32.347 31.823 -0.164 0.000 1.009 141 V HN 0.691 nan 8.190 nan 0.000 0.436 142 N N 1.941 120.036 118.700 -1.009 0.000 2.857 142 N HA -0.210 4.530 4.740 -0.001 0.000 0.242 142 N C 0.249 175.156 175.510 -1.005 0.000 0.983 142 N CA 1.347 53.703 53.050 -1.156 0.000 0.934 142 N CB -0.402 37.775 38.487 -0.516 0.000 1.115 142 N HN 0.774 nan 8.380 nan 0.000 0.593 143 S N -1.239 113.948 115.700 -0.856 0.000 2.588 143 S HA 0.477 4.946 4.470 -0.001 0.000 0.269 143 S C 0.213 174.535 174.600 -0.464 0.000 1.157 143 S CA -0.336 57.383 58.200 -0.801 0.000 0.824 143 S CB 1.494 64.337 63.200 -0.597 0.000 1.126 143 S HN 0.455 nan 8.310 nan 0.000 0.464 144 V N 1.047 120.590 119.914 -0.618 0.000 3.620 144 V HA 0.522 4.641 4.120 -0.001 0.000 0.286 144 V C 0.174 176.169 176.094 -0.166 0.000 1.288 144 V CA 0.206 62.391 62.300 -0.191 0.000 1.178 144 V CB -1.032 30.782 31.823 -0.016 0.000 0.986 144 V HN 0.607 nan 8.190 nan 0.000 0.431 145 I N 1.898 122.324 120.570 -0.240 0.000 2.313 145 I HA 0.303 4.473 4.170 -0.001 0.000 0.286 145 I C 0.411 176.510 176.117 -0.029 0.000 1.091 145 I CA -0.174 61.075 61.300 -0.085 0.000 1.216 145 I CB 0.795 38.725 38.000 -0.118 0.000 1.434 145 I HN 0.133 nan 8.210 nan 0.000 0.487 146 S N 3.076 118.806 115.700 0.050 0.000 2.558 146 S HA -0.050 4.419 4.470 -0.001 0.000 0.291 146 S C 1.661 176.262 174.600 0.000 0.000 1.306 146 S CA 0.076 58.294 58.200 0.030 0.000 1.056 146 S CB 0.901 64.131 63.200 0.051 0.000 0.836 146 S HN 0.805 nan 8.310 nan 0.000 0.504 147 T N 0.104 114.654 114.554 -0.007 0.000 2.812 147 T HA 0.033 4.382 4.350 -0.001 0.000 0.264 147 T C 0.457 175.158 174.700 0.001 0.000 1.042 147 T CA 0.765 62.859 62.100 -0.010 0.000 1.140 147 T CB -0.082 68.779 68.868 -0.011 0.000 0.870 147 T HN 0.433 nan 8.240 nan 0.000 0.445 148 K N 1.232 121.638 120.400 0.010 0.000 2.501 148 K HA 0.560 4.880 4.320 -0.001 0.000 0.252 148 K C -1.008 175.600 176.600 0.013 0.000 0.934 148 K CA -0.352 55.944 56.287 0.015 0.000 0.797 148 K CB 2.356 34.874 32.500 0.030 0.000 1.270 148 K HN 0.375 nan 8.250 nan 0.000 0.431 149 T N -1.080 113.475 114.554 0.001 0.000 2.883 149 T HA 0.767 5.116 4.350 -0.001 0.000 0.296 149 T C -1.413 173.319 174.700 0.054 0.000 1.117 149 T CA -0.867 61.230 62.100 -0.005 0.000 1.006 149 T CB 1.627 70.392 68.868 -0.171 0.000 1.191 149 T HN 0.341 nan 8.240 nan 0.000 0.508 150 V N 2.436 122.426 119.914 0.128 0.000 2.851 150 V HA 0.704 4.824 4.120 -0.001 0.000 0.307 150 V C -2.760 173.499 176.094 0.275 0.000 1.129 150 V CA -2.183 60.230 62.300 0.188 0.000 0.932 150 V CB 2.662 34.613 31.823 0.213 0.000 1.024 150 V HN 0.979 nan 8.190 nan 0.000 0.426 151 P HA 0.476 nan 4.420 nan 0.000 0.281 151 P C -1.452 175.940 177.300 0.153 0.000 1.249 151 P CA -0.163 63.059 63.100 0.203 0.000 0.810 151 P CB 1.234 33.015 31.700 0.135 0.000 1.008 152 F N -2.178 117.676 119.950 -0.159 0.000 2.631 152 F HA 0.584 5.110 4.527 -0.001 0.000 0.308 152 F C -1.219 174.475 175.800 -0.177 0.000 1.097 152 F CA -0.887 56.774 58.000 -0.565 0.000 0.952 152 F CB 0.963 39.390 39.000 -0.955 0.000 1.307 152 F HN 0.019 nan 8.300 nan 0.000 0.450 153 T N 4.465 119.027 114.554 0.015 0.000 2.743 153 T HA 0.441 4.791 4.350 -0.001 0.000 0.292 153 T C -0.566 174.116 174.700 -0.030 0.000 0.972 153 T CA -0.335 61.754 62.100 -0.019 0.000 0.967 153 T CB 0.858 69.780 68.868 0.090 0.000 0.926 153 T HN 0.750 nan 8.240 nan 0.000 0.459 154 L N 3.556 124.695 121.223 -0.140 0.000 2.416 154 L HA 0.311 4.651 4.340 -0.001 0.000 0.272 154 L C 0.212 176.814 176.870 -0.446 0.000 1.161 154 L CA -0.171 54.539 54.840 -0.216 0.000 0.845 154 L CB 0.536 42.623 42.059 0.046 0.000 1.119 154 L HN 0.470 nan 8.230 nan 0.000 0.464 155 D N 3.738 123.613 120.400 -0.875 0.000 2.453 155 D HA 0.034 4.674 4.640 -0.001 0.000 0.223 155 D C -0.201 175.981 176.300 -0.195 0.000 1.183 155 D CA -0.142 53.575 54.000 -0.472 0.000 0.933 155 D CB -0.116 40.421 40.800 -0.438 0.000 1.038 155 D HN 0.486 nan 8.370 nan 0.000 0.513 156 N N 2.963 121.594 118.700 -0.114 0.000 2.414 156 N HA 0.104 4.843 4.740 -0.001 0.000 0.268 156 N C 1.329 176.825 175.510 -0.023 0.000 1.286 156 N CA 1.412 54.438 53.050 -0.041 0.000 0.896 156 N CB 0.404 38.868 38.487 -0.039 0.000 1.093 156 N HN 0.681 nan 8.380 nan 0.000 0.480 157 G N 1.726 110.530 108.800 0.008 0.000 2.205 157 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.261 157 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.261 157 G C 0.566 175.476 174.900 0.017 0.000 0.980 157 G CA 0.463 45.568 45.100 0.008 0.000 0.632 157 G HN 0.921 nan 8.290 nan 0.000 0.533 158 G N -0.768 108.042 108.800 0.017 0.000 2.543 158 G HA2 0.611 4.570 3.960 -0.001 0.000 0.290 158 G HA3 0.611 4.570 3.960 -0.001 0.000 0.290 158 G C 0.044 174.971 174.900 0.044 0.000 1.310 158 G CA -0.652 44.465 45.100 0.029 0.000 1.025 158 G HN 0.567 nan 8.290 nan 0.000 0.502 159 I N 0.539 121.129 120.570 0.034 0.000 2.385 159 I HA 0.502 4.671 4.170 -0.001 0.000 0.294 159 I C 0.372 176.431 176.117 -0.096 0.000 0.988 159 I CA -0.524 60.749 61.300 -0.045 0.000 1.265 159 I CB 1.793 39.768 38.000 -0.041 0.000 1.388 159 I HN 0.485 nan 8.210 nan 0.000 0.480 160 A N 6.252 128.811 122.820 -0.434 0.000 2.343 160 A HA 0.621 4.940 4.320 -0.001 0.000 0.316 160 A C -0.958 176.199 177.584 -0.712 0.000 1.104 160 A CA -0.765 50.781 52.037 -0.818 0.000 0.768 160 A CB 0.916 18.953 19.000 -1.606 0.000 1.213 160 A HN 0.681 nan 8.150 nan 0.000 0.456 161 N N 0.941 119.309 118.700 -0.552 0.000 2.400 161 N HA 0.564 5.303 4.740 -0.001 0.000 0.288 161 N C -1.117 174.127 175.510 -0.444 0.000 1.024 161 N CA -0.174 52.638 53.050 -0.396 0.000 0.894 161 N CB 2.015 40.357 38.487 -0.242 0.000 1.173 161 N HN 0.332 nan 8.380 nan 0.000 0.487 162 V N 1.774 121.384 119.914 -0.507 0.000 2.656 162 V HA 0.497 4.616 4.120 -0.001 0.000 0.307 162 V C -0.209 175.674 176.094 -0.351 0.000 1.051 162 V CA -0.826 61.178 62.300 -0.494 0.000 0.893 162 V CB 2.154 33.476 31.823 -0.834 0.000 0.999 162 V HN 0.294 nan 8.190 nan 0.000 0.426 163 V N 5.656 125.469 119.914 -0.168 0.000 2.487 163 V HA 0.580 4.700 4.120 -0.001 0.000 0.298 163 V C -0.467 175.602 176.094 -0.042 0.000 1.028 163 V CA -0.409 61.835 62.300 -0.093 0.000 0.860 163 V CB 1.823 33.596 31.823 -0.083 0.000 0.991 163 V HN 0.715 nan 8.190 nan 0.000 0.427 164 I N 4.458 125.023 120.570 -0.009 0.000 2.439 164 I HA 0.508 4.678 4.170 -0.001 0.000 0.285 164 I C -0.283 175.797 176.117 -0.062 0.000 1.021 164 I CA -0.428 60.887 61.300 0.026 0.000 1.091 164 I CB 1.836 39.934 38.000 0.163 0.000 1.242 164 I HN 0.518 nan 8.210 nan 0.000 0.439 165 K N 5.175 125.408 120.400 -0.278 0.000 2.316 165 K HA 0.481 4.801 4.320 -0.001 0.000 0.251 165 K C -1.814 174.515 176.600 -0.453 0.000 0.934 165 K CA -0.803 55.205 56.287 -0.465 0.000 0.802 165 K CB 2.392 34.424 32.500 -0.780 0.000 1.171 165 K HN 0.410 nan 8.250 nan 0.000 0.426 166 Y N 2.325 122.196 120.300 -0.715 0.000 2.338 166 Y HA 0.249 4.799 4.550 -0.000 0.000 0.333 166 Y C -1.263 174.431 175.900 -0.344 0.000 0.968 166 Y CA -1.187 56.544 58.100 -0.614 0.000 1.123 166 Y CB 1.371 39.121 38.460 -1.183 0.000 1.165 166 Y HN 0.517 nan 8.280 nan 0.000 0.452 167 D N 4.861 124.842 120.400 -0.698 0.000 2.443 167 D HA 0.399 5.038 4.640 -0.001 0.000 0.221 167 D C 0.779 176.654 176.300 -0.709 0.000 1.097 167 D CA 0.345 54.049 54.000 -0.494 0.000 0.865 167 D CB 1.456 42.121 40.800 -0.225 0.000 1.034 167 D HN 0.767 nan 8.370 nan 0.000 0.511 168 A N 2.729 125.226 122.820 -0.538 0.000 1.917 168 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 168 A C 2.145 179.613 177.584 -0.192 0.000 1.182 168 A CA 1.737 53.596 52.037 -0.296 0.000 0.633 168 A CB -0.444 18.543 19.000 -0.022 0.000 0.819 168 A HN 0.548 nan 8.150 nan 0.000 0.448 169 S N -0.914 114.693 115.700 -0.155 0.000 2.465 169 S HA -0.108 4.362 4.470 -0.001 0.000 0.241 169 S C 1.642 176.175 174.600 -0.111 0.000 1.000 169 S CA 1.815 59.953 58.200 -0.103 0.000 0.964 169 S CB -0.352 62.798 63.200 -0.084 0.000 0.763 169 S HN 0.944 nan 8.310 nan 0.000 0.512 170 T N -3.313 111.143 114.554 -0.163 0.000 3.041 170 T HA 0.366 4.715 4.350 -0.001 0.000 0.276 170 T C 0.336 174.955 174.700 -0.135 0.000 0.948 170 T CA -0.276 61.745 62.100 -0.131 0.000 0.885 170 T CB -0.025 68.764 68.868 -0.133 0.000 1.175 170 T HN 0.083 nan 8.240 nan 0.000 0.529 171 K N 0.721 120.985 120.400 -0.226 0.000 3.160 171 K HA -0.107 4.213 4.320 -0.001 0.000 0.280 171 K C -0.522 176.041 176.600 -0.062 0.000 1.154 171 K CA 0.486 56.691 56.287 -0.137 0.000 0.822 171 K CB -2.191 30.333 32.500 0.040 0.000 1.239 171 K HN 0.657 nan 8.250 nan 0.000 0.489 172 I N 1.239 121.704 120.570 -0.175 0.000 2.325 172 I HA 0.141 4.311 4.170 -0.001 0.000 0.291 172 I C 0.034 176.204 176.117 0.088 0.000 1.019 172 I CA -0.970 60.310 61.300 -0.034 0.000 1.302 172 I CB 0.767 38.707 38.000 -0.100 0.000 1.401 172 I HN -0.004 nan 8.210 nan 0.000 0.485 173 L N 8.850 130.208 121.223 0.225 0.000 2.264 173 L HA 0.376 4.716 4.340 -0.001 0.000 0.287 173 L C -0.468 176.554 176.870 0.253 0.000 1.039 173 L CA 0.025 55.038 54.840 0.289 0.000 0.829 173 L CB 0.197 42.426 42.059 0.284 0.000 1.211 173 L HN 0.564 nan 8.230 nan 0.000 0.427 174 H N 3.194 122.285 119.070 0.035 0.000 2.457 174 H HA 0.786 5.342 4.556 -0.001 0.000 0.335 174 H C -1.075 174.285 175.328 0.053 0.000 1.115 174 H CA -1.408 54.659 56.048 0.031 0.000 1.219 174 H CB 1.333 31.094 29.762 -0.001 0.000 1.471 174 H HN 0.318 nan 8.280 nan 0.000 0.491 175 V N 4.079 124.082 119.914 0.148 0.000 2.495 175 V HA 0.326 4.445 4.120 -0.001 0.000 0.298 175 V C -0.472 175.682 176.094 0.099 0.000 1.031 175 V CA -0.861 61.504 62.300 0.108 0.000 0.871 175 V CB 1.789 33.687 31.823 0.125 0.000 0.988 175 V HN 0.686 nan 8.190 nan 0.000 0.432 176 V N 5.768 125.719 119.914 0.061 0.000 2.483 176 V HA 0.538 4.657 4.120 -0.001 0.000 0.297 176 V C -0.771 175.319 176.094 -0.008 0.000 1.027 176 V CA -0.561 61.760 62.300 0.034 0.000 0.855 176 V CB 1.744 33.567 31.823 -0.000 0.000 0.995 176 V HN 0.669 nan 8.190 nan 0.000 0.424 177 L N 6.741 127.966 121.223 0.003 0.000 2.343 177 L HA 0.813 5.153 4.340 -0.001 0.000 0.278 177 L C -0.852 175.920 176.870 -0.164 0.000 0.996 177 L CA -0.049 54.715 54.840 -0.125 0.000 0.831 177 L CB 1.793 43.786 42.059 -0.110 0.000 1.232 177 L HN 0.438 nan 8.230 nan 0.000 0.413 178 V N 5.495 125.219 119.914 -0.317 0.000 2.540 178 V HA 0.466 4.586 4.120 -0.001 0.000 0.302 178 V C -0.811 175.044 176.094 -0.398 0.000 1.035 178 V CA -0.309 61.845 62.300 -0.243 0.000 0.873 178 V CB 1.709 33.445 31.823 -0.144 0.000 0.992 178 V HN 0.527 nan 8.190 nan 0.000 0.428 179 F N 6.013 125.967 119.950 0.007 0.000 2.291 179 F HA 0.411 4.938 4.527 -0.001 0.000 0.368 179 F C -1.462 174.327 175.800 -0.018 0.000 1.085 179 F CA -2.345 55.646 58.000 -0.015 0.000 1.165 179 F CB 1.266 40.306 39.000 0.067 0.000 1.429 179 F HN 0.380 nan 8.300 nan 0.000 0.503 180 P HA -0.222 nan 4.420 nan 0.000 0.217 180 P C 1.645 178.981 177.300 0.060 0.000 1.162 180 P CA 1.765 64.891 63.100 0.042 0.000 0.901 180 P CB 0.244 31.947 31.700 0.004 0.000 0.793 181 S N -1.174 114.571 115.700 0.074 0.000 2.400 181 S HA -0.108 4.361 4.470 -0.001 0.000 0.232 181 S C 1.607 176.240 174.600 0.056 0.000 1.025 181 S CA 1.118 59.350 58.200 0.052 0.000 0.993 181 S CB -0.744 62.482 63.200 0.043 0.000 0.808 181 S HN 0.031 nan 8.310 nan 0.000 0.478 182 L N -0.038 121.241 121.223 0.092 0.000 2.416 182 L HA 0.325 4.665 4.340 -0.001 0.000 0.216 182 L C 1.909 178.825 176.870 0.077 0.000 1.098 182 L CA 1.021 55.911 54.840 0.083 0.000 0.840 182 L CB -1.258 40.863 42.059 0.103 0.000 0.981 182 L HN 0.438 nan 8.230 nan 0.000 0.462 183 G N -0.407 108.442 108.800 0.082 0.000 2.162 183 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.260 183 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.260 183 G C 0.552 175.473 174.900 0.035 0.000 0.976 183 G CA 0.583 45.710 45.100 0.045 0.000 0.655 183 G HN 0.463 nan 8.290 nan 0.000 0.533 184 T N -0.676 113.930 114.554 0.087 0.000 2.910 184 T HA 0.684 5.034 4.350 -0.001 0.000 0.293 184 T C 0.197 174.858 174.700 -0.064 0.000 1.015 184 T CA -0.374 61.734 62.100 0.013 0.000 1.094 184 T CB 2.155 71.113 68.868 0.149 0.000 0.968 184 T HN 0.593 nan 8.240 nan 0.000 0.521 185 I N 2.336 122.743 120.570 -0.272 0.000 2.478 185 I HA 0.363 4.533 4.170 -0.001 0.000 0.287 185 I C -1.318 174.569 176.117 -0.384 0.000 1.042 185 I CA -1.096 60.077 61.300 -0.213 0.000 1.067 185 I CB 1.601 39.535 38.000 -0.110 0.000 1.233 185 I HN 0.651 nan 8.210 nan 0.000 0.431 186 Y N 3.321 123.656 120.300 0.058 0.000 2.409 186 Y HA 0.596 5.146 4.550 -0.000 0.000 0.343 186 Y C 0.344 176.279 175.900 0.059 0.000 0.973 186 Y CA -0.725 57.429 58.100 0.090 0.000 1.064 186 Y CB 2.343 40.886 38.460 0.139 0.000 1.207 186 Y HN 0.396 nan 8.280 nan 0.000 0.452 187 T N 4.686 119.359 114.554 0.199 0.000 2.900 187 T HA 0.772 5.122 4.350 -0.001 0.000 0.295 187 T C -1.595 173.189 174.700 0.139 0.000 1.044 187 T CA -0.552 61.631 62.100 0.138 0.000 0.995 187 T CB 0.870 69.790 68.868 0.087 0.000 1.072 187 T HN 0.665 nan 8.240 nan 0.000 0.473 188 I N 2.610 123.255 120.570 0.126 0.000 2.775 188 I HA 0.735 4.905 4.170 -0.001 0.000 0.295 188 I C -1.605 174.579 176.117 0.111 0.000 1.287 188 I CA -0.589 60.778 61.300 0.112 0.000 1.029 188 I CB 1.788 39.856 38.000 0.114 0.000 1.282 188 I HN 0.893 nan 8.210 nan 0.000 0.426 189 A N 4.512 127.387 122.820 0.090 0.000 2.587 189 A HA 0.838 5.157 4.320 -0.001 0.000 0.293 189 A C -1.919 175.706 177.584 0.068 0.000 1.087 189 A CA -0.380 51.712 52.037 0.093 0.000 0.692 189 A CB 2.072 21.114 19.000 0.069 0.000 1.291 189 A HN 0.659 nan 8.150 nan 0.000 0.407 190 D N -0.399 120.046 120.400 0.076 0.000 2.622 190 D HA 0.490 5.130 4.640 -0.001 0.000 0.255 190 D C -1.455 174.886 176.300 0.069 0.000 1.246 190 D CA -0.282 53.753 54.000 0.059 0.000 0.795 190 D CB 1.354 42.189 40.800 0.059 0.000 1.369 190 D HN 0.433 nan 8.370 nan 0.000 0.425 191 I N 1.363 121.962 120.570 0.050 0.000 2.325 191 I HA 0.406 4.576 4.170 -0.001 0.000 0.291 191 I C -0.485 175.677 176.117 0.075 0.000 1.019 191 I CA -0.415 60.918 61.300 0.055 0.000 1.302 191 I CB 1.282 39.295 38.000 0.022 0.000 1.401 191 I HN 0.054 nan 8.210 nan 0.000 0.485 192 V N 5.311 125.307 119.914 0.137 0.000 2.567 192 V HA 0.232 4.352 4.120 -0.001 0.000 0.298 192 V C -0.801 175.391 176.094 0.163 0.000 1.047 192 V CA -0.677 61.696 62.300 0.120 0.000 0.880 192 V CB 1.962 33.851 31.823 0.111 0.000 1.009 192 V HN 0.580 nan 8.190 nan 0.000 0.429 193 D N 4.127 124.565 120.400 0.064 0.000 2.428 193 D HA 0.358 4.997 4.640 -0.001 0.000 0.221 193 D C 1.077 177.346 176.300 -0.053 0.000 1.123 193 D CA -0.240 53.785 54.000 0.041 0.000 0.869 193 D CB 1.397 42.188 40.800 -0.015 0.000 1.032 193 D HN 0.452 nan 8.370 nan 0.000 0.506 194 L N 2.936 124.117 121.223 -0.070 0.000 2.261 194 L HA -0.150 4.190 4.340 -0.001 0.000 0.216 194 L C 2.061 178.757 176.870 -0.289 0.000 1.114 194 L CA 0.910 55.660 54.840 -0.150 0.000 0.777 194 L CB -0.141 41.835 42.059 -0.139 0.000 0.910 194 L HN 0.299 nan 8.230 nan 0.000 0.440 195 K N -0.420 119.708 120.400 -0.453 0.000 2.155 195 K HA -0.100 4.219 4.320 -0.001 0.000 0.203 195 K C 2.044 178.346 176.600 -0.498 0.000 1.052 195 K CA 0.730 56.495 56.287 -0.871 0.000 0.948 195 K CB 0.074 32.051 32.500 -0.872 0.000 0.728 195 K HN 0.297 nan 8.250 nan 0.000 0.448 196 Q N 0.011 119.652 119.800 -0.264 0.000 2.435 196 Q HA -0.016 4.324 4.340 -0.001 0.000 0.207 196 Q C 1.801 177.747 176.000 -0.090 0.000 0.956 196 Q CA 0.818 56.533 55.803 -0.146 0.000 0.917 196 Q CB 0.464 29.141 28.738 -0.102 0.000 0.997 196 Q HN 0.176 nan 8.270 nan 0.000 0.497 197 V N -0.497 119.364 119.914 -0.089 0.000 2.911 197 V HA 0.136 4.256 4.120 -0.001 0.000 0.237 197 V C 1.052 177.168 176.094 0.036 0.000 1.156 197 V CA 0.528 62.806 62.300 -0.037 0.000 1.180 197 V CB 0.270 32.059 31.823 -0.056 0.000 0.932 197 V HN 0.069 nan 8.190 nan 0.000 0.483 198 L N 1.536 122.803 121.223 0.074 0.000 2.332 198 L HA 0.518 4.858 4.340 -0.001 0.000 0.269 198 L C -2.385 174.730 176.870 0.408 0.000 1.016 198 L CA -1.875 53.084 54.840 0.199 0.000 0.809 198 L CB 1.437 43.612 42.059 0.192 0.000 1.280 198 L HN 0.064 nan 8.230 nan 0.000 0.447 199 P HA 0.148 nan 4.420 nan 0.000 0.277 199 P C -0.186 177.266 177.300 0.254 0.000 1.271 199 P CA -0.413 62.879 63.100 0.321 0.000 0.795 199 P CB 0.838 32.616 31.700 0.130 0.000 1.101 200 E N -0.578 119.449 120.200 -0.287 0.000 2.160 200 E HA -0.062 4.287 4.350 -0.001 0.000 0.195 200 E C 0.101 176.576 176.600 -0.208 0.000 0.991 200 E CA 1.180 57.161 56.400 -0.698 0.000 0.810 200 E CB -0.067 29.178 29.700 -0.758 0.000 0.742 200 E HN 0.342 nan 8.360 nan 0.000 0.466 201 S N 0.188 115.835 115.700 -0.088 0.000 2.532 201 S HA 0.436 4.906 4.470 -0.001 0.000 0.299 201 S C -0.331 174.275 174.600 0.010 0.000 1.105 201 S CA -0.888 57.297 58.200 -0.025 0.000 1.018 201 S CB 2.046 65.219 63.200 -0.045 0.000 1.021 201 S HN 0.137 nan 8.310 nan 0.000 0.483 202 V N 1.019 120.944 119.914 0.019 0.000 3.164 202 V HA 0.692 4.811 4.120 -0.001 0.000 0.313 202 V C -0.788 175.277 176.094 -0.049 0.000 1.188 202 V CA -1.182 61.118 62.300 -0.001 0.000 1.058 202 V CB 1.632 33.465 31.823 0.016 0.000 1.110 202 V HN 0.795 nan 8.190 nan 0.000 0.453 203 N N -0.462 118.176 118.700 -0.103 0.000 2.314 203 N HA 0.739 5.479 4.740 -0.001 0.000 0.304 203 N C -1.127 174.193 175.510 -0.318 0.000 1.073 203 N CA -0.688 52.269 53.050 -0.155 0.000 0.822 203 N CB 2.381 40.783 38.487 -0.141 0.000 1.280 203 N HN 0.892 nan 8.380 nan 0.000 0.489 204 V N -0.768 118.957 119.914 -0.316 0.000 2.628 204 V HA 1.048 5.168 4.120 -0.001 0.000 0.306 204 V C 0.384 176.214 176.094 -0.440 0.000 1.045 204 V CA -0.319 61.675 62.300 -0.510 0.000 0.905 204 V CB 0.949 32.541 31.823 -0.386 0.000 0.997 204 V HN 0.826 nan 8.190 nan 0.000 0.436 205 G N 2.415 110.642 108.800 -0.955 0.000 2.364 205 G HA2 0.592 4.552 3.960 -0.001 0.000 0.286 205 G HA3 0.592 4.552 3.960 -0.001 0.000 0.286 205 G C -1.899 172.398 174.900 -1.004 0.000 1.241 205 G CA -0.690 43.916 45.100 -0.823 0.000 0.887 205 G HN 0.709 nan 8.290 nan 0.000 0.484 206 F N -0.216 119.597 119.950 -0.228 0.000 2.611 206 F HA 0.877 5.404 4.527 -0.001 0.000 0.324 206 F C 0.521 176.357 175.800 0.060 0.000 1.061 206 F CA -0.812 57.134 58.000 -0.089 0.000 0.954 206 F CB 2.604 41.419 39.000 -0.308 0.000 1.301 206 F HN 0.545 nan 8.300 nan 0.000 0.482 207 S N 0.377 116.175 115.700 0.162 0.000 2.537 207 S HA 0.893 5.362 4.470 -0.001 0.000 0.270 207 S C -1.607 172.960 174.600 -0.055 0.000 1.142 207 S CA -0.302 57.880 58.200 -0.030 0.000 0.870 207 S CB 1.468 64.493 63.200 -0.291 0.000 1.112 207 S HN 1.108 nan 8.310 nan 0.000 0.466 208 A N 1.683 124.457 122.820 -0.077 0.000 2.612 208 A HA 0.997 5.317 4.320 -0.001 0.000 0.293 208 A C -1.138 176.381 177.584 -0.107 0.000 1.075 208 A CA -0.151 51.783 52.037 -0.170 0.000 0.680 208 A CB 1.201 19.992 19.000 -0.349 0.000 1.279 208 A HN 1.766 nan 8.150 nan 0.000 0.411 209 A N 0.101 122.849 122.820 -0.121 0.000 2.594 209 A HA 0.906 5.225 4.320 -0.001 0.000 0.295 209 A C -0.186 177.437 177.584 0.066 0.000 1.071 209 A CA 0.164 52.188 52.037 -0.022 0.000 0.685 209 A CB 1.066 20.047 19.000 -0.032 0.000 1.285 209 A HN 2.113 nan 8.150 nan 0.000 0.405 210 T N -0.676 113.933 114.554 0.091 0.000 2.948 210 T HA 0.713 5.063 4.350 -0.001 0.000 0.285 210 T C 0.865 175.568 174.700 0.005 0.000 1.019 210 T CA -0.033 62.153 62.100 0.144 0.000 1.013 210 T CB 1.050 70.026 68.868 0.181 0.000 1.117 210 T HN 1.960 nan 8.240 nan 0.000 0.533 211 G N 0.248 109.045 108.800 -0.005 0.000 2.669 211 G HA2 0.187 4.147 3.960 -0.001 0.000 0.227 211 G HA3 0.187 4.147 3.960 -0.001 0.000 0.227 211 G C -0.458 174.314 174.900 -0.213 0.000 1.210 211 G CA -0.089 44.937 45.100 -0.125 0.000 0.855 211 G HN 0.901 nan 8.290 nan 0.000 0.551 212 D N 0.668 120.892 120.400 -0.294 0.000 2.168 212 D HA 0.378 5.018 4.640 -0.001 0.000 0.246 212 D C -0.728 175.274 176.300 -0.496 0.000 1.050 212 D CA -2.037 51.732 54.000 -0.385 0.000 0.857 212 D CB 1.752 42.374 40.800 -0.296 0.000 1.169 212 D HN 0.078 nan 8.370 nan 0.000 0.453 213 P HA -0.153 nan 4.420 nan 0.000 0.226 213 P C 0.793 177.925 177.300 -0.280 0.000 1.146 213 P CA 0.730 63.206 63.100 -1.039 0.000 0.773 213 P CB 0.060 31.127 31.700 -1.055 0.000 0.772 214 S N -0.828 114.737 115.700 -0.224 0.000 2.474 214 S HA -0.019 4.451 4.470 -0.001 0.000 0.235 214 S C 2.220 176.797 174.600 -0.038 0.000 0.997 214 S CA 1.044 59.182 58.200 -0.104 0.000 0.949 214 S CB -1.516 61.615 63.200 -0.115 0.000 0.766 214 S HN 0.257 nan 8.310 nan 0.000 0.517 215 G N 0.706 109.489 108.800 -0.029 0.000 2.683 215 G HA2 0.303 4.262 3.960 -0.001 0.000 0.213 215 G HA3 0.303 4.262 3.960 -0.001 0.000 0.213 215 G C 0.838 175.809 174.900 0.118 0.000 1.142 215 G CA 0.249 45.368 45.100 0.032 0.000 0.793 215 G HN 1.154 nan 8.290 nan 0.000 0.534 216 K N -0.424 120.096 120.400 0.200 0.000 3.150 216 K HA -0.176 4.144 4.320 -0.001 0.000 0.267 216 K C 0.241 176.935 176.600 0.157 0.000 1.028 216 K CA 1.493 57.921 56.287 0.234 0.000 0.753 216 K CB -2.433 30.136 32.500 0.115 0.000 1.288 216 K HN 0.489 nan 8.250 nan 0.000 0.473 217 Q N -0.281 119.655 119.800 0.227 0.000 2.878 217 Q HA 0.287 4.627 4.340 -0.001 0.000 0.232 217 Q C 0.713 176.680 176.000 -0.055 0.000 0.893 217 Q CA -0.475 55.346 55.803 0.029 0.000 0.742 217 Q CB 0.961 29.740 28.738 0.070 0.000 1.354 217 Q HN 0.599 nan 8.270 nan 0.000 0.466 218 R N 0.292 120.507 120.500 -0.475 0.000 2.261 218 R HA -0.110 4.230 4.340 -0.001 0.000 0.236 218 R C 0.782 176.765 176.300 -0.529 0.000 1.141 218 R CA 0.912 56.518 56.100 -0.822 0.000 1.001 218 R CB 0.263 29.936 30.300 -1.045 0.000 0.866 218 R HN 0.300 nan 8.270 nan 0.000 0.468 219 N N 0.812 119.240 118.700 -0.454 0.000 2.494 219 N HA -0.011 4.728 4.740 -0.001 0.000 0.182 219 N C 0.053 175.468 175.510 -0.158 0.000 1.076 219 N CA 0.507 53.224 53.050 -0.554 0.000 0.908 219 N CB 0.241 38.480 38.487 -0.413 0.000 0.967 219 N HN 0.138 nan 8.380 nan 0.000 0.449 220 A N 0.507 123.331 122.820 0.007 0.000 2.906 220 A HA 0.374 4.694 4.320 -0.001 0.000 0.289 220 A C 0.423 178.092 177.584 0.142 0.000 1.675 220 A CA 0.133 52.253 52.037 0.139 0.000 1.372 220 A CB -0.378 18.700 19.000 0.129 0.000 1.091 220 A HN 0.064 nan 8.150 nan 0.000 0.579 221 T N 0.586 115.251 114.554 0.184 0.000 2.769 221 T HA 0.643 4.993 4.350 -0.001 0.000 0.306 221 T C -1.404 173.422 174.700 0.210 0.000 1.400 221 T CA 0.005 62.231 62.100 0.210 0.000 1.007 221 T CB 1.323 70.327 68.868 0.227 0.000 1.392 221 T HN 0.922 nan 8.240 nan 0.000 0.500 222 E N -0.349 119.915 120.200 0.107 0.000 2.429 222 E HA 0.462 4.812 4.350 -0.001 0.000 0.277 222 E C -1.357 175.142 176.600 -0.168 0.000 1.130 222 E CA -1.069 55.315 56.400 -0.027 0.000 0.875 222 E CB 0.490 30.140 29.700 -0.084 0.000 1.443 222 E HN 0.696 nan 8.360 nan 0.000 0.444 223 T N -1.557 112.875 114.554 -0.203 0.000 2.927 223 T HA 0.569 4.919 4.350 -0.001 0.000 0.281 223 T C -0.471 174.015 174.700 -0.357 0.000 0.998 223 T CA -0.577 61.426 62.100 -0.162 0.000 1.019 223 T CB 0.772 69.614 68.868 -0.042 0.000 1.061 223 T HN 0.577 nan 8.240 nan 0.000 0.518 224 H N -0.065 119.044 119.070 0.064 0.000 2.596 224 H HA 0.334 4.890 4.556 -0.000 0.000 0.240 224 H C -1.160 174.169 175.328 0.001 0.000 1.406 224 H CA -0.805 55.267 56.048 0.040 0.000 1.504 224 H CB 0.405 30.179 29.762 0.020 0.000 1.688 224 H HN 0.557 nan 8.280 nan 0.000 0.546 225 D N 2.170 122.639 120.400 0.115 0.000 2.181 225 D HA 0.287 4.927 4.640 -0.001 0.000 0.248 225 D C 0.139 176.470 176.300 0.052 0.000 1.020 225 D CA -0.448 53.587 54.000 0.058 0.000 0.891 225 D CB 2.293 43.135 40.800 0.070 0.000 1.187 225 D HN 0.278 nan 8.370 nan 0.000 0.443 226 I N 2.599 123.148 120.570 -0.034 0.000 2.382 226 I HA 0.067 4.236 4.170 -0.001 0.000 0.286 226 I C 0.851 177.122 176.117 0.256 0.000 1.002 226 I CA -0.494 60.792 61.300 -0.024 0.000 1.135 226 I CB 1.643 39.381 38.000 -0.437 0.000 1.288 226 I HN 0.169 nan 8.210 nan 0.000 0.448 227 L N 4.226 125.615 121.223 0.278 0.000 2.127 227 L HA 0.083 4.423 4.340 -0.001 0.000 0.203 227 L C 1.049 178.063 176.870 0.239 0.000 1.080 227 L CA 1.073 56.064 54.840 0.252 0.000 0.768 227 L CB -0.579 41.560 42.059 0.134 0.000 0.924 227 L HN 0.803 nan 8.230 nan 0.000 0.444 228 S N -3.650 112.241 115.700 0.320 0.000 2.615 228 S HA 0.566 5.036 4.470 -0.001 0.000 0.269 228 S C -1.991 173.001 174.600 0.653 0.000 1.161 228 S CA -0.804 57.544 58.200 0.246 0.000 0.817 228 S CB 2.007 65.291 63.200 0.139 0.000 1.131 228 S HN 0.099 nan 8.310 nan 0.000 0.467 229 W N 1.783 123.352 121.300 0.447 0.000 4.000 229 W HA 0.597 5.256 4.660 -0.001 0.000 0.302 229 W C -1.495 175.312 176.519 0.480 0.000 1.206 229 W CA -0.249 57.474 57.345 0.630 0.000 1.286 229 W CB 1.177 31.215 29.460 0.965 0.000 1.234 229 W HN 1.202 nan 8.180 nan 0.000 0.477 230 S N 4.476 120.316 115.700 0.232 0.000 2.536 230 S HA 0.894 5.364 4.470 -0.001 0.000 0.298 230 S C -1.483 172.884 174.600 -0.388 0.000 1.083 230 S CA -0.620 57.470 58.200 -0.182 0.000 0.995 230 S CB 2.663 65.811 63.200 -0.087 0.000 1.058 230 S HN 0.625 nan 8.310 nan 0.000 0.488 231 F N 0.767 120.093 119.950 -1.039 0.000 2.596 231 F HA 0.705 5.232 4.527 -0.001 0.000 0.311 231 F C -0.914 174.409 175.800 -0.795 0.000 1.116 231 F CA -0.096 57.298 58.000 -1.010 0.000 0.957 231 F CB 2.122 40.093 39.000 -1.715 0.000 1.250 231 F HN 0.716 nan 8.300 nan 0.000 0.444 232 S N 3.569 118.721 115.700 -0.912 0.000 2.575 232 S HA 0.908 5.378 4.470 -0.001 0.000 0.278 232 S C -1.351 172.918 174.600 -0.552 0.000 1.139 232 S CA -0.381 57.502 58.200 -0.528 0.000 0.954 232 S CB 1.525 64.538 63.200 -0.312 0.000 1.054 232 S HN 0.987 nan 8.310 nan 0.000 0.483 233 A N 2.133 124.815 122.820 -0.231 0.000 2.435 233 A HA 0.886 5.205 4.320 -0.001 0.000 0.304 233 A C -0.721 176.891 177.584 0.047 0.000 1.064 233 A CA -0.701 51.321 52.037 -0.025 0.000 0.727 233 A CB 1.949 21.054 19.000 0.176 0.000 1.284 233 A HN 0.640 nan 8.150 nan 0.000 0.415 234 S N 1.104 116.852 115.700 0.081 0.000 2.779 234 S HA 0.511 4.980 4.470 -0.001 0.000 0.293 234 S C -1.633 173.027 174.600 0.100 0.000 1.150 234 S CA -0.379 57.863 58.200 0.069 0.000 1.057 234 S CB 0.520 63.738 63.200 0.030 0.000 1.021 234 S HN 1.045 nan 8.310 nan 0.000 0.485 235 L N 8.912 130.197 121.223 0.104 0.000 2.272 235 L HA 0.587 4.927 4.340 -0.001 0.000 0.284 235 L C -1.458 175.461 176.870 0.082 0.000 1.045 235 L CA -1.944 52.964 54.840 0.114 0.000 0.842 235 L CB 1.076 43.210 42.059 0.125 0.000 1.224 235 L HN 0.429 nan 8.230 nan 0.000 0.430 236 P HA -0.040 nan 4.420 nan 0.000 0.215 236 P C 0.606 177.938 177.300 0.053 0.000 1.153 236 P CA 0.864 63.996 63.100 0.053 0.000 0.853 236 P CB 0.255 31.983 31.700 0.047 0.000 0.788 237 G N 0.000 108.840 108.800 0.067 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 237 G CA 0.000 45.137 45.100 0.062 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925