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 1f73_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRDLKGIFSA LLVSFNEDGT INEKGLRQII RHNIDKMKVD GLYVGGSTGE DATA SEQUENCE NFMLSTEEKK EIFRIAKDEA KDQIALIAQV GSVNLKEAVE LGKYATELGY DATA SEQUENCE DCLSAVTPFY YKFSFPEIKH YYDTIIAETG SNMIVYSIPX XXXXNMGIEQ DATA SEQUENCE FGELYKNPKV LGVKFTAGDF YLLERLKKAY PNHLIWAGFD EMMLPAASLG DATA SEQUENCE VDGAIGSTFN VNGVRARQIF ELTKAGKLKE ALEIQHVTND LIEGILANGL DATA SEQUENCE YLTIKELLKL EGVDAGYCRE PMTSKATAEQ VAKAKDLKAK FLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 R N 0.921 121.449 120.500 0.045 0.000 2.679 2 R HA 0.189 4.529 4.340 0.001 0.000 0.268 2 R C -0.675 175.683 176.300 0.096 0.000 1.044 2 R CA -0.025 56.112 56.100 0.060 0.000 1.105 2 R CB 0.369 30.705 30.300 0.060 0.000 0.989 2 R HN 0.652 nan 8.270 nan 0.000 0.447 3 D N 3.345 123.805 120.400 0.100 0.000 2.425 3 D HA -0.024 4.616 4.640 0.001 0.000 0.247 3 D C 0.204 176.645 176.300 0.234 0.000 1.147 3 D CA 0.333 54.414 54.000 0.134 0.000 0.879 3 D CB 0.686 41.547 40.800 0.102 0.000 1.179 3 D HN 0.483 nan 8.370 nan 0.000 0.456 4 L N 2.878 124.280 121.223 0.298 0.000 2.910 4 L HA 0.209 4.550 4.340 0.001 0.000 0.252 4 L C 1.042 178.288 176.870 0.627 0.000 1.195 4 L CA -0.303 54.833 54.840 0.492 0.000 1.003 4 L CB -0.058 42.251 42.059 0.417 0.000 1.328 4 L HN 0.174 nan 8.230 nan 0.000 0.540 5 K N 0.421 121.055 120.400 0.390 0.000 2.120 5 K HA 0.570 4.890 4.320 0.001 0.000 0.245 5 K C 0.728 177.558 176.600 0.382 0.000 1.024 5 K CA 0.484 56.939 56.287 0.279 0.000 0.906 5 K CB 0.920 33.499 32.500 0.132 0.000 1.051 5 K HN 0.111 nan 8.250 nan 0.000 0.491 6 G N 0.327 109.263 108.800 0.228 0.000 2.482 6 G HA2 -0.174 3.787 3.960 0.001 0.000 0.214 6 G HA3 -0.174 3.787 3.960 0.001 0.000 0.214 6 G C -1.054 173.860 174.900 0.022 0.000 1.271 6 G CA -0.875 44.263 45.100 0.063 0.000 0.944 6 G HN 0.380 nan 8.290 nan 0.000 0.568 7 I N 1.020 121.527 120.570 -0.105 0.000 2.304 7 I HA 0.565 4.735 4.170 0.001 0.000 0.291 7 I C -0.593 175.469 176.117 -0.092 0.000 1.018 7 I CA -0.460 60.743 61.300 -0.161 0.000 1.260 7 I CB 0.139 37.937 38.000 -0.337 0.000 1.390 7 I HN 0.316 nan 8.210 nan 0.000 0.475 8 F N 3.486 123.503 119.950 0.112 0.000 2.477 8 F HA 0.337 4.865 4.527 0.001 0.000 0.335 8 F C 0.813 176.787 175.800 0.291 0.000 1.130 8 F CA -0.481 57.616 58.000 0.162 0.000 0.948 8 F CB 1.741 40.802 39.000 0.102 0.000 1.154 8 F HN 0.273 nan 8.300 nan 0.000 0.439 9 S N 2.196 118.097 115.700 0.335 0.000 2.548 9 S HA 0.552 5.022 4.470 0.001 0.000 0.277 9 S C 0.099 174.837 174.600 0.229 0.000 1.315 9 S CA -0.658 57.712 58.200 0.283 0.000 1.050 9 S CB 0.917 64.240 63.200 0.204 0.000 0.918 9 S HN 0.677 nan 8.310 nan 0.000 0.497 10 A N 3.644 126.538 122.820 0.124 0.000 2.415 10 A HA 0.380 4.700 4.320 0.001 0.000 0.309 10 A C -0.056 177.612 177.584 0.140 0.000 1.356 10 A CA -0.510 51.629 52.037 0.170 0.000 0.998 10 A CB -0.335 18.694 19.000 0.049 0.000 1.145 10 A HN 0.727 nan 8.150 nan 0.000 0.545 11 L N 3.692 125.017 121.223 0.169 0.000 2.584 11 L HA 0.189 4.529 4.340 0.001 0.000 0.272 11 L C -0.096 176.835 176.870 0.101 0.000 1.195 11 L CA 0.601 55.514 54.840 0.123 0.000 0.920 11 L CB -0.141 41.989 42.059 0.118 0.000 1.173 11 L HN 0.608 nan 8.230 nan 0.000 0.489 12 L N 5.242 126.518 121.223 0.089 0.000 2.439 12 L HA 0.493 4.834 4.340 0.001 0.000 0.261 12 L C -0.248 176.646 176.870 0.041 0.000 1.153 12 L CA -0.444 54.456 54.840 0.099 0.000 0.808 12 L CB 1.359 43.477 42.059 0.098 0.000 1.126 12 L HN 0.349 nan 8.230 nan 0.000 0.460 13 V N 0.613 120.538 119.914 0.018 0.000 2.680 13 V HA 0.320 4.441 4.120 0.001 0.000 0.309 13 V C -0.158 175.782 176.094 -0.257 0.000 1.052 13 V CA -0.609 61.579 62.300 -0.186 0.000 0.908 13 V CB 1.971 33.574 31.823 -0.366 0.000 1.001 13 V HN 0.761 nan 8.190 nan 0.000 0.431 14 S N 4.003 119.532 115.700 -0.284 0.000 2.475 14 S HA 0.704 5.174 4.470 0.001 0.000 0.281 14 S C -0.973 173.448 174.600 -0.298 0.000 1.198 14 S CA -0.269 57.837 58.200 -0.156 0.000 1.063 14 S CB -0.030 63.130 63.200 -0.066 0.000 0.972 14 S HN 0.363 nan 8.310 nan 0.000 0.486 15 F N 3.294 123.305 119.950 0.100 0.000 2.538 15 F HA 0.505 5.032 4.527 0.000 0.000 0.325 15 F C 0.991 176.891 175.800 0.167 0.000 1.066 15 F CA -1.119 56.938 58.000 0.096 0.000 0.946 15 F CB 1.280 40.324 39.000 0.072 0.000 1.199 15 F HN 0.467 nan 8.300 nan 0.000 0.473 16 N N 0.772 119.635 118.700 0.271 0.000 2.379 16 N HA 0.037 4.778 4.740 0.001 0.000 0.260 16 N C 1.054 176.468 175.510 -0.161 0.000 1.254 16 N CA -0.240 52.890 53.050 0.133 0.000 0.958 16 N CB 0.642 39.162 38.487 0.055 0.000 1.208 16 N HN 0.783 nan 8.380 nan 0.000 0.532 17 E N 0.286 120.153 120.200 -0.555 0.000 2.118 17 E HA -0.224 4.126 4.350 0.001 0.000 0.195 17 E C 0.281 176.614 176.600 -0.445 0.000 0.992 17 E CA 1.359 57.147 56.400 -1.019 0.000 0.804 17 E CB 0.028 29.290 29.700 -0.731 0.000 0.741 17 E HN 0.558 nan 8.360 nan 0.000 0.458 18 D N -1.355 118.907 120.400 -0.229 0.000 2.363 18 D HA 0.014 4.655 4.640 0.001 0.000 0.226 18 D C 1.237 177.486 176.300 -0.086 0.000 1.020 18 D CA 0.865 54.787 54.000 -0.129 0.000 0.892 18 D CB 0.162 40.916 40.800 -0.076 0.000 0.900 18 D HN 0.347 nan 8.370 nan 0.000 0.531 19 G N 0.009 108.767 108.800 -0.070 0.000 2.199 19 G HA2 -0.289 3.672 3.960 0.001 0.000 0.254 19 G HA3 -0.289 3.672 3.960 0.001 0.000 0.254 19 G C 0.553 175.550 174.900 0.162 0.000 0.982 19 G CA 0.578 45.666 45.100 -0.020 0.000 0.632 19 G HN 0.788 nan 8.290 nan 0.000 0.529 20 T N -0.517 114.115 114.554 0.130 0.000 2.828 20 T HA 0.643 4.993 4.350 0.001 0.000 0.290 20 T C 0.821 175.633 174.700 0.186 0.000 1.019 20 T CA -0.469 61.715 62.100 0.140 0.000 1.031 20 T CB 1.638 70.540 68.868 0.057 0.000 1.001 20 T HN 0.488 nan 8.240 nan 0.000 0.531 21 I N 2.641 123.257 120.570 0.076 0.000 2.556 21 I HA 0.109 4.280 4.170 0.001 0.000 0.284 21 I C 0.814 176.896 176.117 -0.059 0.000 1.114 21 I CA -0.250 60.995 61.300 -0.091 0.000 1.418 21 I CB 0.252 38.173 38.000 -0.132 0.000 1.394 21 I HN 0.645 nan 8.210 nan 0.000 0.552 22 N N 6.141 124.785 118.700 -0.093 0.000 2.500 22 N HA 0.024 4.764 4.740 0.001 0.000 0.236 22 N C 0.700 176.175 175.510 -0.057 0.000 1.022 22 N CA -0.139 52.891 53.050 -0.033 0.000 0.935 22 N CB 0.785 39.280 38.487 0.013 0.000 1.147 22 N HN 0.669 nan 8.380 nan 0.000 0.512 23 E N 3.160 123.337 120.200 -0.038 0.000 2.106 23 E HA -0.218 4.133 4.350 0.001 0.000 0.192 23 E C 0.955 177.542 176.600 -0.021 0.000 0.984 23 E CA 1.117 57.496 56.400 -0.034 0.000 0.806 23 E CB 0.241 29.930 29.700 -0.017 0.000 0.750 23 E HN 0.410 nan 8.360 nan 0.000 0.458 24 K N 0.044 120.438 120.400 -0.009 0.000 2.026 24 K HA -0.077 4.244 4.320 0.001 0.000 0.208 24 K C 1.949 178.547 176.600 -0.004 0.000 1.048 24 K CA 1.490 57.776 56.287 -0.002 0.000 0.929 24 K CB -0.707 31.797 32.500 0.005 0.000 0.713 24 K HN 0.282 nan 8.250 nan 0.000 0.439 25 G N 0.797 109.592 108.800 -0.008 0.000 2.446 25 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 25 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 25 G C 1.389 176.275 174.900 -0.024 0.000 1.168 25 G CA 0.992 46.084 45.100 -0.012 0.000 0.771 25 G HN 0.287 nan 8.290 nan 0.000 0.551 26 L N 0.708 121.903 121.223 -0.046 0.000 2.012 26 L HA 0.019 4.359 4.340 0.001 0.000 0.210 26 L C 2.844 179.706 176.870 -0.014 0.000 1.073 26 L CA 1.796 56.606 54.840 -0.050 0.000 0.748 26 L CB -0.645 41.365 42.059 -0.081 0.000 0.891 26 L HN 0.157 nan 8.230 nan 0.000 0.431 27 R N -0.934 119.562 120.500 -0.006 0.000 2.105 27 R HA -0.181 4.160 4.340 0.001 0.000 0.239 27 R C 2.272 178.584 176.300 0.020 0.000 1.135 27 R CA 1.787 57.892 56.100 0.008 0.000 0.967 27 R CB -0.343 29.961 30.300 0.007 0.000 0.861 27 R HN 0.595 nan 8.270 nan 0.000 0.442 28 Q N 0.151 119.962 119.800 0.018 0.000 2.119 28 Q HA -0.106 4.234 4.340 0.001 0.000 0.201 28 Q C 2.123 178.155 176.000 0.053 0.000 0.972 28 Q CA 1.138 56.959 55.803 0.031 0.000 0.847 28 Q CB -0.007 28.741 28.738 0.015 0.000 0.903 28 Q HN 0.397 nan 8.270 nan 0.000 0.433 29 I N 0.373 120.965 120.570 0.037 0.000 2.202 29 I HA -0.287 3.884 4.170 0.001 0.000 0.242 29 I C 2.098 178.274 176.117 0.099 0.000 1.091 29 I CA 1.078 62.415 61.300 0.060 0.000 1.368 29 I CB -0.206 37.814 38.000 0.032 0.000 1.058 29 I HN 0.177 nan 8.210 nan 0.000 0.410 30 I N 0.264 120.872 120.570 0.064 0.000 2.163 30 I HA -0.300 3.870 4.170 0.001 0.000 0.243 30 I C 2.725 178.875 176.117 0.055 0.000 1.085 30 I CA 1.346 62.680 61.300 0.056 0.000 1.347 30 I CB -0.460 37.561 38.000 0.037 0.000 1.044 30 I HN 0.157 nan 8.210 nan 0.000 0.408 31 R N -0.278 120.256 120.500 0.057 0.000 2.081 31 R HA -0.219 4.122 4.340 0.001 0.000 0.235 31 R C 2.302 178.636 176.300 0.057 0.000 1.131 31 R CA 1.711 57.838 56.100 0.045 0.000 0.960 31 R CB -0.975 29.351 30.300 0.044 0.000 0.856 31 R HN 0.480 nan 8.270 nan 0.000 0.436 32 H N 1.415 120.490 119.070 0.009 0.000 2.319 32 H HA -0.046 4.510 4.556 0.000 0.000 0.299 32 H C 1.874 177.211 175.328 0.016 0.000 1.092 32 H CA 1.914 57.970 56.048 0.014 0.000 1.302 32 H CB -0.061 29.712 29.762 0.019 0.000 1.373 32 H HN 0.138 nan 8.280 nan 0.000 0.497 33 N N 0.047 118.772 118.700 0.042 0.000 2.084 33 N HA -0.141 4.600 4.740 0.001 0.000 0.190 33 N C 2.111 177.583 175.510 -0.063 0.000 1.030 33 N CA 1.772 54.817 53.050 -0.010 0.000 0.849 33 N CB -0.071 38.450 38.487 0.057 0.000 1.012 33 N HN 0.429 nan 8.380 nan 0.000 0.423 34 I N 1.244 121.788 120.570 -0.043 0.000 2.163 34 I HA -0.209 3.962 4.170 0.001 0.000 0.240 34 I C 1.530 177.603 176.117 -0.072 0.000 1.081 34 I CA 1.134 62.400 61.300 -0.057 0.000 1.353 34 I CB -0.231 37.745 38.000 -0.039 0.000 1.054 34 I HN -0.045 nan 8.210 nan 0.000 0.407 35 D N 0.646 121.004 120.400 -0.070 0.000 2.162 35 D HA -0.083 4.557 4.640 0.001 0.000 0.203 35 D C 2.127 178.365 176.300 -0.104 0.000 0.967 35 D CA 1.049 55.007 54.000 -0.070 0.000 0.840 35 D CB 0.004 40.779 40.800 -0.041 0.000 0.972 35 D HN 0.247 nan 8.370 nan 0.000 0.482 36 K N -0.283 120.001 120.400 -0.193 0.000 2.306 36 K HA 0.212 4.533 4.320 0.001 0.000 0.200 36 K C 1.884 178.345 176.600 -0.232 0.000 1.083 36 K CA 0.180 56.325 56.287 -0.237 0.000 0.959 36 K CB -0.086 32.181 32.500 -0.389 0.000 0.994 36 K HN 0.078 nan 8.250 nan 0.000 0.492 37 M N 1.378 120.809 119.600 -0.282 0.000 2.476 37 M HA 0.030 4.511 4.480 0.001 0.000 0.262 37 M C -0.151 176.087 176.300 -0.103 0.000 1.079 37 M CA 0.769 55.981 55.300 -0.147 0.000 1.104 37 M CB -0.613 31.937 32.600 -0.083 0.000 1.409 37 M HN 0.025 nan 8.290 nan 0.000 0.467 38 K N 0.260 120.597 120.400 -0.106 0.000 3.071 38 K HA -0.104 4.216 4.320 0.001 0.000 0.265 38 K C -0.089 176.450 176.600 -0.103 0.000 1.060 38 K CA 0.481 56.714 56.287 -0.090 0.000 0.767 38 K CB -2.957 29.499 32.500 -0.074 0.000 1.241 38 K HN 0.480 nan 8.250 nan 0.000 0.486 39 V N -2.056 117.791 119.914 -0.112 0.000 3.139 39 V HA 0.086 4.207 4.120 0.001 0.000 0.307 39 V C 1.554 177.520 176.094 -0.215 0.000 1.095 39 V CA 0.097 62.303 62.300 -0.157 0.000 1.160 39 V CB 0.860 32.605 31.823 -0.130 0.000 1.003 39 V HN 0.145 nan 8.190 nan 0.000 0.489 40 D N 1.896 122.104 120.400 -0.320 0.000 2.289 40 D HA 0.257 4.897 4.640 0.001 0.000 0.207 40 D C 0.740 176.689 176.300 -0.586 0.000 0.966 40 D CA 1.674 55.457 54.000 -0.362 0.000 0.868 40 D CB 0.742 41.356 40.800 -0.310 0.000 0.943 40 D HN 0.961 nan 8.370 nan 0.000 0.514 41 G N -0.512 107.751 108.800 -0.895 0.000 2.548 41 G HA2 0.547 4.507 3.960 0.001 0.000 0.301 41 G HA3 0.547 4.507 3.960 0.001 0.000 0.301 41 G C -1.850 172.856 174.900 -0.322 0.000 1.349 41 G CA -0.735 43.898 45.100 -0.778 0.000 0.792 41 G HN 0.015 nan 8.290 nan 0.000 0.481 42 L N -0.199 121.073 121.223 0.082 0.000 2.354 42 L HA 0.516 4.856 4.340 0.001 0.000 0.269 42 L C -1.397 175.757 176.870 0.474 0.000 1.005 42 L CA -1.007 53.989 54.840 0.261 0.000 0.819 42 L CB 2.635 44.799 42.059 0.174 0.000 1.311 42 L HN 0.611 nan 8.230 nan 0.000 0.423 43 Y N 2.811 123.276 120.300 0.275 0.000 2.491 43 Y HA 0.528 5.078 4.550 0.001 0.000 0.334 43 Y C -0.655 175.342 175.900 0.162 0.000 0.969 43 Y CA -0.645 57.558 58.100 0.171 0.000 1.241 43 Y CB 1.028 39.522 38.460 0.056 0.000 1.105 43 Y HN 0.210 nan 8.280 nan 0.000 0.503 44 V N 5.374 125.335 119.914 0.078 0.000 2.481 44 V HA 0.540 4.661 4.120 0.001 0.000 0.286 44 V C 0.834 176.941 176.094 0.022 0.000 1.042 44 V CA 0.119 62.497 62.300 0.130 0.000 0.928 44 V CB 1.043 33.077 31.823 0.351 0.000 0.986 44 V HN 1.014 nan 8.190 nan 0.000 0.462 45 G N 3.257 112.001 108.800 -0.094 0.000 2.141 45 G HA2 -0.138 3.822 3.960 0.001 0.000 0.242 45 G HA3 -0.138 3.822 3.960 0.001 0.000 0.242 45 G C 0.490 175.327 174.900 -0.104 0.000 0.982 45 G CA -0.011 44.971 45.100 -0.196 0.000 0.662 45 G HN 1.313 nan 8.290 nan 0.000 0.527 46 G N -0.233 108.587 108.800 0.033 0.000 2.563 46 G HA2 0.595 4.556 3.960 0.001 0.000 0.283 46 G HA3 0.595 4.556 3.960 0.001 0.000 0.283 46 G C 1.443 176.505 174.900 0.270 0.000 1.309 46 G CA 0.819 46.068 45.100 0.248 0.000 1.022 46 G HN 1.269 nan 8.290 nan 0.000 0.501 47 S N -1.216 114.747 115.700 0.440 0.000 2.383 47 S HA -0.182 4.288 4.470 0.001 0.000 0.229 47 S C 2.096 176.941 174.600 0.408 0.000 1.030 47 S CA 2.190 60.675 58.200 0.475 0.000 1.002 47 S CB -0.856 62.578 63.200 0.391 0.000 0.829 47 S HN 0.494 nan 8.310 nan 0.000 0.467 48 T N 1.680 116.423 114.554 0.315 0.000 2.881 48 T HA 0.040 4.390 4.350 0.001 0.000 0.270 48 T C 1.724 176.623 174.700 0.333 0.000 1.068 48 T CA 1.294 63.578 62.100 0.306 0.000 1.131 48 T CB -0.829 68.097 68.868 0.096 0.000 0.871 48 T HN 0.670 nan 8.240 nan 0.000 0.479 49 G N 0.350 109.289 108.800 0.232 0.000 3.026 49 G HA2 0.126 4.086 3.960 0.001 0.000 0.208 49 G HA3 0.126 4.086 3.960 0.001 0.000 0.208 49 G C 0.201 175.229 174.900 0.214 0.000 1.169 49 G CA -0.145 45.058 45.100 0.171 0.000 0.788 49 G HN 0.577 nan 8.290 nan 0.000 0.533 50 E N -0.560 119.781 120.200 0.234 0.000 2.513 50 E HA -0.246 4.104 4.350 0.001 0.000 0.257 50 E C 1.394 178.058 176.600 0.106 0.000 1.098 50 E CA 0.418 56.908 56.400 0.151 0.000 0.752 50 E CB -1.302 28.498 29.700 0.166 0.000 1.324 50 E HN 0.635 nan 8.360 nan 0.000 0.403 51 N N 0.011 118.719 118.700 0.013 0.000 2.104 51 N HA -0.167 4.574 4.740 0.001 0.000 0.190 51 N C 1.306 176.673 175.510 -0.238 0.000 1.024 51 N CA 1.484 54.398 53.050 -0.226 0.000 0.853 51 N CB -0.102 38.039 38.487 -0.577 0.000 1.008 51 N HN 0.239 nan 8.380 nan 0.000 0.424 52 F N 0.598 120.600 119.950 0.085 0.000 2.748 52 F HA 0.187 4.715 4.527 0.000 0.000 0.299 52 F C 1.986 177.824 175.800 0.063 0.000 1.154 52 F CA 0.389 58.453 58.000 0.107 0.000 1.446 52 F CB -0.039 39.044 39.000 0.140 0.000 1.112 52 F HN 0.006 nan 8.300 nan 0.000 0.584 53 M N -0.119 119.559 119.600 0.131 0.000 2.495 53 M HA 0.182 4.662 4.480 0.001 0.000 0.237 53 M C 0.006 176.311 176.300 0.009 0.000 1.131 53 M CA 0.411 55.735 55.300 0.040 0.000 1.032 53 M CB 0.097 32.669 32.600 -0.047 0.000 1.513 53 M HN -0.038 nan 8.290 nan 0.000 0.488 54 L N -0.998 120.236 121.223 0.020 0.000 2.331 54 L HA 0.521 4.861 4.340 0.001 0.000 0.268 54 L C 0.747 177.617 176.870 0.001 0.000 1.015 54 L CA -0.976 53.872 54.840 0.013 0.000 0.807 54 L CB 1.373 43.448 42.059 0.026 0.000 1.293 54 L HN 0.051 nan 8.230 nan 0.000 0.451 55 S N -1.421 114.276 115.700 -0.005 0.000 2.655 55 S HA 0.168 4.639 4.470 0.001 0.000 0.265 55 S C 0.883 175.463 174.600 -0.032 0.000 1.240 55 S CA -0.278 57.913 58.200 -0.015 0.000 0.986 55 S CB 1.227 64.416 63.200 -0.017 0.000 0.985 55 S HN 0.621 nan 8.310 nan 0.000 0.562 56 T N 1.123 115.657 114.554 -0.033 0.000 2.746 56 T HA -0.063 4.287 4.350 0.001 0.000 0.267 56 T C 1.641 176.299 174.700 -0.071 0.000 1.039 56 T CA 1.358 63.431 62.100 -0.045 0.000 1.142 56 T CB -0.429 68.415 68.868 -0.041 0.000 0.866 56 T HN 0.604 nan 8.240 nan 0.000 0.444 57 E N 1.173 121.330 120.200 -0.073 0.000 2.110 57 E HA -0.114 4.237 4.350 0.001 0.000 0.193 57 E C 2.226 178.779 176.600 -0.078 0.000 0.988 57 E CA 1.011 57.357 56.400 -0.090 0.000 0.804 57 E CB -0.181 29.477 29.700 -0.069 0.000 0.745 57 E HN 0.614 nan 8.360 nan 0.000 0.458 58 E N 0.666 120.831 120.200 -0.058 0.000 2.031 58 E HA -0.160 4.191 4.350 0.001 0.000 0.193 58 E C 2.087 178.623 176.600 -0.107 0.000 0.994 58 E CA 1.099 57.469 56.400 -0.051 0.000 0.800 58 E CB 0.040 29.737 29.700 -0.006 0.000 0.752 58 E HN 0.138 nan 8.360 nan 0.000 0.447 59 K N 0.829 121.144 120.400 -0.142 0.000 2.044 59 K HA -0.206 4.114 4.320 0.001 0.000 0.210 59 K C 2.106 178.542 176.600 -0.274 0.000 1.049 59 K CA 1.493 57.607 56.287 -0.288 0.000 0.927 59 K CB -0.108 32.270 32.500 -0.204 0.000 0.713 59 K HN 0.006 nan 8.250 nan 0.000 0.443 60 K N 0.753 121.113 120.400 -0.067 0.000 2.032 60 K HA -0.154 4.166 4.320 0.001 0.000 0.209 60 K C 2.125 178.815 176.600 0.149 0.000 1.048 60 K CA 1.212 57.544 56.287 0.076 0.000 0.927 60 K CB -0.034 32.263 32.500 -0.339 0.000 0.712 60 K HN 0.152 nan 8.250 nan 0.000 0.441 61 E N 0.904 121.110 120.200 0.010 0.000 2.085 61 E HA -0.174 4.176 4.350 0.001 0.000 0.194 61 E C 2.105 178.720 176.600 0.026 0.000 0.994 61 E CA 1.114 57.537 56.400 0.037 0.000 0.801 61 E CB -0.204 29.491 29.700 -0.009 0.000 0.743 61 E HN 0.345 nan 8.360 nan 0.000 0.453 62 I N 0.365 120.882 120.570 -0.087 0.000 2.286 62 I HA -0.259 3.911 4.170 0.001 0.000 0.248 62 I C 2.124 178.235 176.117 -0.009 0.000 1.115 62 I CA 0.837 62.065 61.300 -0.120 0.000 1.392 62 I CB -0.256 37.587 38.000 -0.262 0.000 1.065 62 I HN -0.024 nan 8.210 nan 0.000 0.418 63 F N 0.684 120.692 119.950 0.097 0.000 2.134 63 F HA -0.185 4.342 4.527 0.000 0.000 0.299 63 F C 2.681 178.612 175.800 0.217 0.000 1.097 63 F CA 1.402 59.484 58.000 0.136 0.000 1.264 63 F CB -0.790 38.209 39.000 -0.002 0.000 1.001 63 F HN -0.036 nan 8.300 nan 0.000 0.479 64 R N 0.667 121.389 120.500 0.370 0.000 2.066 64 R HA -0.117 4.223 4.340 0.001 0.000 0.232 64 R C 2.260 178.654 176.300 0.157 0.000 1.131 64 R CA 1.537 57.785 56.100 0.246 0.000 0.955 64 R CB -0.491 29.961 30.300 0.254 0.000 0.851 64 R HN 0.253 nan 8.270 nan 0.000 0.432 65 I N 0.978 121.621 120.570 0.122 0.000 2.163 65 I HA -0.264 3.906 4.170 0.001 0.000 0.243 65 I C 2.618 178.780 176.117 0.074 0.000 1.085 65 I CA 1.440 62.783 61.300 0.070 0.000 1.347 65 I CB -0.398 37.620 38.000 0.031 0.000 1.044 65 I HN 0.303 nan 8.210 nan 0.000 0.408 66 A N 0.623 123.512 122.820 0.115 0.000 1.902 66 A HA -0.269 4.051 4.320 0.001 0.000 0.217 66 A C 2.278 179.896 177.584 0.056 0.000 1.181 66 A CA 2.092 54.196 52.037 0.112 0.000 0.623 66 A CB -0.469 18.649 19.000 0.198 0.000 0.818 66 A HN 0.264 nan 8.150 nan 0.000 0.443 67 K N 0.429 120.866 120.400 0.062 0.000 2.057 67 K HA -0.167 4.153 4.320 0.001 0.000 0.206 67 K C 1.625 178.196 176.600 -0.048 0.000 1.050 67 K CA 2.010 58.243 56.287 -0.089 0.000 0.935 67 K CB -0.605 31.828 32.500 -0.111 0.000 0.715 67 K HN 0.422 nan 8.250 nan 0.000 0.439 68 D N -0.212 120.190 120.400 0.002 0.000 2.149 68 D HA -0.179 4.461 4.640 0.001 0.000 0.198 68 D C 1.748 178.045 176.300 -0.005 0.000 0.990 68 D CA 1.327 55.328 54.000 0.001 0.000 0.839 68 D CB -0.024 40.789 40.800 0.022 0.000 0.948 68 D HN 0.344 nan 8.370 nan 0.000 0.460 69 E N -0.383 119.818 120.200 0.002 0.000 2.051 69 E HA 0.085 4.436 4.350 0.001 0.000 0.189 69 E C 1.811 178.403 176.600 -0.014 0.000 0.979 69 E CA 1.326 57.726 56.400 -0.001 0.000 0.803 69 E CB -0.457 29.249 29.700 0.009 0.000 0.761 69 E HN 0.256 nan 8.360 nan 0.000 0.451 70 A N 0.075 122.880 122.820 -0.026 0.000 2.016 70 A HA 0.027 4.347 4.320 0.001 0.000 0.217 70 A C 1.047 178.598 177.584 -0.055 0.000 1.162 70 A CA 1.142 53.154 52.037 -0.041 0.000 0.662 70 A CB -0.250 18.717 19.000 -0.055 0.000 0.812 70 A HN 0.255 nan 8.150 nan 0.000 0.450 71 K N -1.880 118.482 120.400 -0.063 0.000 1.699 71 K HA -0.224 4.096 4.320 0.001 0.000 0.127 71 K C -0.394 176.159 176.600 -0.078 0.000 1.157 71 K CA 1.810 58.058 56.287 -0.065 0.000 0.341 71 K CB -1.111 31.363 32.500 -0.043 0.000 0.645 71 K HN 0.376 nan 8.250 nan 0.000 0.848 72 D N 0.754 121.118 120.400 -0.060 0.000 2.462 72 D HA 0.095 4.735 4.640 0.001 0.000 0.221 72 D C 1.012 177.284 176.300 -0.048 0.000 1.173 72 D CA 0.298 54.264 54.000 -0.057 0.000 0.831 72 D CB 0.460 41.233 40.800 -0.045 0.000 1.001 72 D HN 0.301 nan 8.370 nan 0.000 0.499 73 Q N 0.068 119.838 119.800 -0.049 0.000 2.167 73 Q HA 0.014 4.355 4.340 0.001 0.000 0.202 73 Q C 1.032 177.000 176.000 -0.053 0.000 0.970 73 Q CA 0.924 56.700 55.803 -0.045 0.000 0.855 73 Q CB 0.231 28.944 28.738 -0.042 0.000 0.911 73 Q HN 0.439 nan 8.270 nan 0.000 0.438 74 I N -4.715 115.817 120.570 -0.063 0.000 3.074 74 I HA 0.714 4.884 4.170 0.001 0.000 0.310 74 I C -1.043 175.037 176.117 -0.062 0.000 1.153 74 I CA -1.821 59.431 61.300 -0.079 0.000 0.993 74 I CB 1.604 39.541 38.000 -0.105 0.000 1.237 74 I HN -0.239 nan 8.210 nan 0.000 0.443 75 A N 3.777 126.568 122.820 -0.050 0.000 2.407 75 A HA 0.748 5.068 4.320 0.001 0.000 0.248 75 A C -0.549 177.106 177.584 0.119 0.000 1.082 75 A CA -0.140 51.938 52.037 0.067 0.000 0.785 75 A CB 0.225 19.358 19.000 0.222 0.000 1.020 75 A HN 0.668 nan 8.150 nan 0.000 0.489 76 L N 2.370 123.664 121.223 0.118 0.000 2.409 76 L HA 0.493 4.834 4.340 0.001 0.000 0.272 76 L C -0.890 176.118 176.870 0.230 0.000 0.980 76 L CA -0.111 54.798 54.840 0.116 0.000 0.826 76 L CB 1.769 43.682 42.059 -0.244 0.000 1.268 76 L HN 0.587 nan 8.230 nan 0.000 0.407 77 I N 2.593 123.335 120.570 0.287 0.000 2.404 77 I HA 0.608 4.779 4.170 0.001 0.000 0.293 77 I C 0.095 176.235 176.117 0.039 0.000 0.992 77 I CA -0.493 60.880 61.300 0.122 0.000 1.149 77 I CB 2.062 40.041 38.000 -0.034 0.000 1.315 77 I HN 0.640 nan 8.210 nan 0.000 0.446 78 A N 6.109 128.842 122.820 -0.144 0.000 2.271 78 A HA 0.432 4.752 4.320 0.001 0.000 0.317 78 A C -0.486 176.897 177.584 -0.335 0.000 1.245 78 A CA -0.519 51.257 52.037 -0.436 0.000 0.857 78 A CB 1.078 19.318 19.000 -1.267 0.000 1.175 78 A HN 0.636 nan 8.150 nan 0.000 0.512 79 Q N 2.256 121.915 119.800 -0.234 0.000 2.314 79 Q HA 0.367 4.707 4.340 0.001 0.000 0.257 79 Q C 0.155 176.210 176.000 0.092 0.000 0.975 79 Q CA 0.073 55.809 55.803 -0.113 0.000 0.933 79 Q CB 1.259 29.898 28.738 -0.165 0.000 1.195 79 Q HN 1.011 nan 8.270 nan 0.000 0.426 80 V N 1.676 121.637 119.914 0.078 0.000 3.253 80 V HA 0.508 4.628 4.120 0.001 0.000 0.320 80 V C 0.723 176.887 176.094 0.116 0.000 1.442 80 V CA 0.060 62.410 62.300 0.082 0.000 1.097 80 V CB 0.345 32.146 31.823 -0.036 0.000 1.008 80 V HN 0.536 nan 8.190 nan 0.000 0.463 81 G N 0.303 109.236 108.800 0.222 0.000 2.606 81 G HA2 0.494 4.454 3.960 0.001 0.000 0.252 81 G HA3 0.494 4.454 3.960 0.001 0.000 0.252 81 G C -0.362 174.771 174.900 0.389 0.000 1.206 81 G CA 0.624 45.914 45.100 0.316 0.000 0.861 81 G HN 0.856 nan 8.290 nan 0.000 0.561 82 S N -1.183 114.742 115.700 0.375 0.000 2.595 82 S HA 0.203 4.673 4.470 0.001 0.000 0.270 82 S C 0.714 175.360 174.600 0.076 0.000 1.145 82 S CA -0.195 58.176 58.200 0.284 0.000 0.825 82 S CB 1.128 64.428 63.200 0.166 0.000 1.107 82 S HN 0.566 nan 8.310 nan 0.000 0.461 83 V N 2.158 121.978 119.914 -0.157 0.000 2.809 83 V HA 0.062 4.182 4.120 0.001 0.000 0.256 83 V C 1.142 177.210 176.094 -0.043 0.000 1.080 83 V CA 1.447 63.611 62.300 -0.226 0.000 1.102 83 V CB -0.805 30.804 31.823 -0.357 0.000 0.705 83 V HN 0.737 nan 8.190 nan 0.000 0.475 84 N N 1.219 119.917 118.700 -0.002 0.000 2.437 84 N HA 0.082 4.823 4.740 0.001 0.000 0.243 84 N C 0.532 176.054 175.510 0.019 0.000 1.041 84 N CA -0.217 52.840 53.050 0.012 0.000 0.940 84 N CB 1.319 39.809 38.487 0.005 0.000 1.133 84 N HN 0.153 nan 8.380 nan 0.000 0.506 85 L N 4.963 126.190 121.223 0.006 0.000 2.141 85 L HA 0.032 4.372 4.340 0.001 0.000 0.209 85 L C 1.730 178.552 176.870 -0.080 0.000 1.094 85 L CA 1.746 56.557 54.840 -0.048 0.000 0.763 85 L CB -0.220 41.806 42.059 -0.055 0.000 0.908 85 L HN 0.503 nan 8.230 nan 0.000 0.437 86 K N -0.496 119.876 120.400 -0.046 0.000 2.097 86 K HA -0.212 4.108 4.320 0.001 0.000 0.206 86 K C 2.052 178.626 176.600 -0.043 0.000 1.049 86 K CA 1.599 57.858 56.287 -0.047 0.000 0.933 86 K CB -0.162 32.319 32.500 -0.030 0.000 0.717 86 K HN 0.487 nan 8.250 nan 0.000 0.442 87 E N 0.808 120.991 120.200 -0.027 0.000 2.106 87 E HA -0.154 4.196 4.350 0.001 0.000 0.192 87 E C 1.924 178.511 176.600 -0.021 0.000 0.984 87 E CA 0.814 57.204 56.400 -0.017 0.000 0.806 87 E CB 0.018 29.718 29.700 0.000 0.000 0.750 87 E HN 0.286 nan 8.360 nan 0.000 0.458 88 A N 0.702 123.500 122.820 -0.036 0.000 1.908 88 A HA -0.143 4.177 4.320 0.001 0.000 0.218 88 A C 2.394 179.915 177.584 -0.104 0.000 1.181 88 A CA 1.448 53.444 52.037 -0.068 0.000 0.627 88 A CB -0.678 18.236 19.000 -0.143 0.000 0.818 88 A HN 0.222 nan 8.150 nan 0.000 0.445 89 V N -0.042 119.800 119.914 -0.120 0.000 2.295 89 V HA -0.277 3.843 4.120 0.001 0.000 0.246 89 V C 2.539 178.595 176.094 -0.064 0.000 1.049 89 V CA 2.331 64.566 62.300 -0.109 0.000 1.024 89 V CB -0.698 31.061 31.823 -0.107 0.000 0.648 89 V HN 0.783 nan 8.190 nan 0.000 0.447 90 E N -0.022 120.153 120.200 -0.041 0.000 2.058 90 E HA -0.230 4.121 4.350 0.001 0.000 0.194 90 E C 2.221 178.830 176.600 0.015 0.000 0.997 90 E CA 1.526 57.916 56.400 -0.016 0.000 0.801 90 E CB -0.123 29.563 29.700 -0.023 0.000 0.746 90 E HN 0.568 nan 8.360 nan 0.000 0.450 91 L N -0.200 121.032 121.223 0.014 0.000 2.109 91 L HA -0.042 4.299 4.340 0.001 0.000 0.207 91 L C 2.620 179.459 176.870 -0.051 0.000 1.086 91 L CA 1.023 55.898 54.840 0.059 0.000 0.760 91 L CB -0.491 41.630 42.059 0.103 0.000 0.910 91 L HN 0.281 nan 8.230 nan 0.000 0.437 92 G N -0.066 108.680 108.800 -0.091 0.000 2.408 92 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 92 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 92 G C 1.696 176.523 174.900 -0.122 0.000 1.150 92 G CA 0.422 45.431 45.100 -0.151 0.000 0.776 92 G HN 0.277 nan 8.290 nan 0.000 0.542 93 K N -0.848 119.518 120.400 -0.057 0.000 2.057 93 K HA -0.066 4.254 4.320 0.001 0.000 0.206 93 K C 2.168 178.764 176.600 -0.007 0.000 1.050 93 K CA 1.108 57.378 56.287 -0.029 0.000 0.935 93 K CB -0.316 32.185 32.500 0.003 0.000 0.715 93 K HN 0.361 nan 8.250 nan 0.000 0.439 94 Y N 1.408 121.648 120.300 -0.100 0.000 2.145 94 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 94 Y C 2.172 177.992 175.900 -0.133 0.000 1.145 94 Y CA 1.289 59.343 58.100 -0.078 0.000 1.148 94 Y CB -0.500 37.939 38.460 -0.034 0.000 0.981 94 Y HN 0.039 nan 8.280 nan 0.000 0.507 95 A N -0.684 121.918 122.820 -0.362 0.000 1.908 95 A HA -0.212 4.109 4.320 0.001 0.000 0.218 95 A C 2.246 179.680 177.584 -0.248 0.000 1.181 95 A CA 2.428 54.101 52.037 -0.606 0.000 0.627 95 A CB -1.388 17.006 19.000 -1.009 0.000 0.818 95 A HN 0.514 nan 8.150 nan 0.000 0.445 96 T N 0.078 114.519 114.554 -0.189 0.000 2.708 96 T HA -0.157 4.193 4.350 0.001 0.000 0.266 96 T C 1.741 176.391 174.700 -0.083 0.000 1.037 96 T CA 1.805 63.848 62.100 -0.095 0.000 1.146 96 T CB -0.316 68.504 68.868 -0.080 0.000 0.865 96 T HN 0.688 nan 8.240 nan 0.000 0.435 97 E N 0.820 120.953 120.200 -0.112 0.000 2.153 97 E HA -0.027 4.323 4.350 0.001 0.000 0.194 97 E C 2.049 178.572 176.600 -0.128 0.000 0.988 97 E CA 0.743 57.082 56.400 -0.101 0.000 0.811 97 E CB -0.303 29.347 29.700 -0.083 0.000 0.746 97 E HN 0.426 nan 8.360 nan 0.000 0.466 98 L N -0.766 120.341 121.223 -0.193 0.000 2.376 98 L HA 0.021 4.361 4.340 0.001 0.000 0.219 98 L C 1.513 178.343 176.870 -0.066 0.000 1.133 98 L CA 0.701 55.460 54.840 -0.134 0.000 0.816 98 L CB -0.157 41.840 42.059 -0.104 0.000 0.933 98 L HN 0.395 nan 8.230 nan 0.000 0.449 99 G N -2.072 106.706 108.800 -0.036 0.000 2.148 99 G HA2 -0.271 3.690 3.960 0.001 0.000 0.203 99 G HA3 -0.271 3.690 3.960 0.001 0.000 0.203 99 G C 0.004 174.861 174.900 -0.070 0.000 0.993 99 G CA -0.671 44.393 45.100 -0.059 0.000 0.661 99 G HN 0.130 nan 8.290 nan 0.000 0.518 100 Y N 1.634 121.850 120.300 -0.139 0.000 2.788 100 Y HA 0.131 4.681 4.550 0.000 0.000 0.341 100 Y C 1.838 177.690 175.900 -0.080 0.000 1.258 100 Y CA 0.942 58.970 58.100 -0.119 0.000 1.503 100 Y CB 0.524 38.861 38.460 -0.205 0.000 1.325 100 Y HN 0.153 nan 8.280 nan 0.000 0.614 101 D N 0.584 121.011 120.400 0.045 0.000 2.183 101 D HA -0.084 4.557 4.640 0.001 0.000 0.203 101 D C 0.222 176.547 176.300 0.042 0.000 0.969 101 D CA 1.137 55.161 54.000 0.041 0.000 0.842 101 D CB 0.213 41.051 40.800 0.064 0.000 0.957 101 D HN 0.352 nan 8.370 nan 0.000 0.484 102 C N -0.205 119.121 119.300 0.042 0.000 3.311 102 C HA 0.518 4.978 4.460 0.001 0.000 0.325 102 C C -1.429 173.537 174.990 -0.039 0.000 1.352 102 C CA -0.897 58.120 59.018 -0.002 0.000 1.308 102 C CB 0.619 28.345 27.740 -0.023 0.000 1.619 102 C HN 0.046 nan 8.230 nan 0.000 0.469 103 L N 2.346 123.534 121.223 -0.060 0.000 2.332 103 L HA 0.803 5.143 4.340 0.001 0.000 0.269 103 L C 0.118 176.964 176.870 -0.039 0.000 1.016 103 L CA -0.129 54.655 54.840 -0.093 0.000 0.809 103 L CB 1.742 43.749 42.059 -0.085 0.000 1.280 103 L HN 0.694 nan 8.230 nan 0.000 0.447 104 S N 0.231 115.921 115.700 -0.016 0.000 2.599 104 S HA 0.906 5.376 4.470 0.001 0.000 0.287 104 S C -1.435 173.322 174.600 0.262 0.000 1.105 104 S CA -0.371 57.918 58.200 0.149 0.000 0.899 104 S CB 1.978 65.294 63.200 0.194 0.000 1.100 104 S HN 0.761 nan 8.310 nan 0.000 0.482 105 A N 2.390 125.477 122.820 0.444 0.000 2.456 105 A HA 0.606 4.926 4.320 0.001 0.000 0.288 105 A C -0.546 177.231 177.584 0.322 0.000 1.042 105 A CA -0.509 51.779 52.037 0.419 0.000 0.738 105 A CB 1.041 20.239 19.000 0.330 0.000 1.266 105 A HN 1.130 nan 8.150 nan 0.000 0.407 106 V N 3.030 122.958 119.914 0.023 0.000 2.872 106 V HA 0.443 4.563 4.120 0.001 0.000 0.307 106 V C 1.015 176.967 176.094 -0.237 0.000 1.072 106 V CA 0.900 62.807 62.300 -0.655 0.000 1.148 106 V CB 1.149 32.743 31.823 -0.383 0.000 0.954 106 V HN 1.349 nan 8.190 nan 0.000 0.490 107 T N 6.262 120.647 114.554 -0.282 0.000 2.930 107 T HA 0.287 4.637 4.350 0.001 0.000 0.306 107 T C -2.441 172.036 174.700 -0.372 0.000 1.045 107 T CA -1.133 60.737 62.100 -0.385 0.000 1.134 107 T CB 0.712 69.475 68.868 -0.175 0.000 0.961 107 T HN 0.759 nan 8.240 nan 0.000 0.545 108 P HA 0.113 nan 4.420 nan 0.000 0.261 108 P C -0.502 176.836 177.300 0.063 0.000 1.183 108 P CA -0.143 62.641 63.100 -0.527 0.000 0.761 108 P CB 0.070 31.052 31.700 -1.197 0.000 0.785 109 F N 2.290 122.291 119.950 0.085 0.000 2.695 109 F HA 0.517 5.045 4.527 0.001 0.000 0.392 109 F C 1.669 177.603 175.800 0.223 0.000 1.209 109 F CA -1.267 56.806 58.000 0.120 0.000 1.138 109 F CB -0.581 38.403 39.000 -0.028 0.000 1.557 109 F HN 0.411 nan 8.300 nan 0.000 0.496 110 Y N -1.228 119.158 120.300 0.143 0.000 2.750 110 Y HA -0.394 4.156 4.550 0.001 0.000 0.477 110 Y C -0.173 175.541 175.900 -0.309 0.000 1.138 110 Y CA 1.421 59.430 58.100 -0.151 0.000 2.829 110 Y CB -1.793 36.444 38.460 -0.371 0.000 1.073 110 Y HN 0.522 nan 8.280 nan 0.000 0.590 111 Y N 1.814 122.079 120.300 -0.059 0.000 2.330 111 Y HA 0.301 4.851 4.550 0.001 0.000 0.341 111 Y C 0.739 176.358 175.900 -0.468 0.000 1.278 111 Y CA 0.340 58.191 58.100 -0.414 0.000 1.453 111 Y CB 0.332 38.267 38.460 -0.874 0.000 1.342 111 Y HN 0.143 nan 8.280 nan 0.000 0.590 112 K N 2.674 122.930 120.400 -0.239 0.000 2.184 112 K HA 0.283 4.604 4.320 0.001 0.000 0.259 112 K C -1.576 174.908 176.600 -0.192 0.000 1.119 112 K CA -0.105 56.090 56.287 -0.153 0.000 0.991 112 K CB -0.535 31.908 32.500 -0.095 0.000 1.522 112 K HN 0.364 nan 8.250 nan 0.000 0.405 113 F N 1.679 121.637 119.950 0.013 0.000 2.418 113 F HA 0.110 4.637 4.527 0.000 0.000 0.341 113 F C 1.251 177.037 175.800 -0.024 0.000 1.120 113 F CA -0.151 57.833 58.000 -0.028 0.000 1.232 113 F CB 0.975 39.925 39.000 -0.084 0.000 1.175 113 F HN 0.477 nan 8.300 nan 0.000 0.569 114 S N 2.600 118.401 115.700 0.169 0.000 2.645 114 S HA 0.188 4.659 4.470 0.001 0.000 0.266 114 S C 0.890 175.555 174.600 0.109 0.000 1.258 114 S CA -0.637 57.633 58.200 0.117 0.000 0.990 114 S CB 0.421 63.673 63.200 0.087 0.000 0.967 114 S HN 0.613 nan 8.310 nan 0.000 0.556 115 F N 2.539 122.502 119.950 0.022 0.000 2.091 115 F HA 0.076 4.603 4.527 0.000 0.000 0.299 115 F C -1.175 174.637 175.800 0.020 0.000 1.103 115 F CA 1.287 59.288 58.000 0.002 0.000 1.228 115 F CB -1.593 37.393 39.000 -0.023 0.000 0.984 115 F HN 0.448 nan 8.300 nan 0.000 0.477 116 P HA -0.177 nan 4.420 nan 0.000 0.216 116 P C 1.215 178.426 177.300 -0.148 0.000 1.150 116 P CA 2.098 65.118 63.100 -0.132 0.000 0.837 116 P CB -0.116 31.595 31.700 0.017 0.000 0.786 117 E N -0.705 119.441 120.200 -0.089 0.000 2.072 117 E HA -0.112 4.239 4.350 0.001 0.000 0.191 117 E C 2.048 178.552 176.600 -0.160 0.000 0.985 117 E CA 0.825 57.194 56.400 -0.052 0.000 0.801 117 E CB -0.554 29.174 29.700 0.047 0.000 0.750 117 E HN 0.242 nan 8.360 nan 0.000 0.452 118 I N 1.467 121.876 120.570 -0.268 0.000 2.163 118 I HA -0.313 3.857 4.170 0.001 0.000 0.243 118 I C 2.635 178.597 176.117 -0.259 0.000 1.085 118 I CA 1.278 62.367 61.300 -0.353 0.000 1.347 118 I CB -0.223 37.596 38.000 -0.303 0.000 1.044 118 I HN 0.034 nan 8.210 nan 0.000 0.408 119 K N 0.258 120.389 120.400 -0.448 0.000 2.057 119 K HA -0.271 4.049 4.320 0.001 0.000 0.207 119 K C 2.401 178.976 176.600 -0.042 0.000 1.049 119 K CA 1.480 57.615 56.287 -0.253 0.000 0.931 119 K CB -0.337 31.873 32.500 -0.483 0.000 0.714 119 K HN 0.417 nan 8.250 nan 0.000 0.440 120 H N -0.493 118.502 119.070 -0.124 0.000 2.387 120 H HA -0.213 4.344 4.556 0.001 0.000 0.299 120 H C 1.944 177.243 175.328 -0.048 0.000 1.090 120 H CA 2.016 58.024 56.048 -0.067 0.000 1.332 120 H CB -0.181 29.538 29.762 -0.072 0.000 1.386 120 H HN 0.389 nan 8.280 nan 0.000 0.516 121 Y N 0.810 120.913 120.300 -0.328 0.000 2.081 121 Y HA -0.352 4.199 4.550 0.000 0.000 0.280 121 Y C 2.069 177.754 175.900 -0.358 0.000 1.163 121 Y CA 2.278 60.123 58.100 -0.424 0.000 1.135 121 Y CB -0.877 37.263 38.460 -0.533 0.000 0.970 121 Y HN 0.125 nan 8.280 nan 0.000 0.498 122 Y N 0.774 121.038 120.300 -0.059 0.000 2.200 122 Y HA -0.195 4.355 4.550 0.001 0.000 0.290 122 Y C 2.357 178.160 175.900 -0.162 0.000 1.137 122 Y CA 1.622 59.650 58.100 -0.121 0.000 1.163 122 Y CB -0.724 37.750 38.460 0.022 0.000 0.988 122 Y HN 0.226 nan 8.280 nan 0.000 0.518 123 D N -1.081 119.322 120.400 0.005 0.000 2.144 123 D HA -0.129 4.511 4.640 0.001 0.000 0.199 123 D C 2.068 178.284 176.300 -0.140 0.000 0.984 123 D CA 1.693 55.666 54.000 -0.045 0.000 0.834 123 D CB -0.440 40.348 40.800 -0.021 0.000 0.955 123 D HN 0.283 nan 8.370 nan 0.000 0.465 124 T N 0.992 115.367 114.554 -0.298 0.000 2.737 124 T HA -0.041 4.310 4.350 0.001 0.000 0.265 124 T C 2.246 176.807 174.700 -0.232 0.000 1.038 124 T CA 0.481 62.394 62.100 -0.311 0.000 1.144 124 T CB -0.155 68.424 68.868 -0.482 0.000 0.866 124 T HN 0.137 nan 8.240 nan 0.000 0.434 125 I N 0.720 121.120 120.570 -0.283 0.000 2.163 125 I HA -0.174 3.996 4.170 0.001 0.000 0.243 125 I C 2.241 178.282 176.117 -0.127 0.000 1.085 125 I CA 1.337 62.499 61.300 -0.229 0.000 1.347 125 I CB -0.471 37.356 38.000 -0.289 0.000 1.044 125 I HN 0.222 nan 8.210 nan 0.000 0.408 126 I N 0.780 121.299 120.570 -0.084 0.000 2.099 126 I HA -0.333 3.838 4.170 0.001 0.000 0.239 126 I C 2.843 178.932 176.117 -0.047 0.000 1.066 126 I CA 1.598 62.872 61.300 -0.043 0.000 1.324 126 I CB -0.583 37.412 38.000 -0.009 0.000 1.037 126 I HN 0.206 nan 8.210 nan 0.000 0.401 127 A N 0.271 123.058 122.820 -0.055 0.000 1.908 127 A HA -0.207 4.113 4.320 0.001 0.000 0.218 127 A C 2.195 179.751 177.584 -0.047 0.000 1.181 127 A CA 1.652 53.663 52.037 -0.044 0.000 0.627 127 A CB -0.463 18.510 19.000 -0.044 0.000 0.818 127 A HN 0.396 nan 8.150 nan 0.000 0.445 128 E N -0.604 119.556 120.200 -0.067 0.000 2.274 128 E HA -0.092 4.259 4.350 0.001 0.000 0.194 128 E C 2.085 178.653 176.600 -0.053 0.000 0.996 128 E CA 1.632 57.996 56.400 -0.060 0.000 0.840 128 E CB -0.353 29.301 29.700 -0.077 0.000 0.772 128 E HN 0.869 nan 8.360 nan 0.000 0.491 129 T N -3.988 110.531 114.554 -0.057 0.000 3.034 129 T HA 0.287 4.638 4.350 0.001 0.000 0.248 129 T C 1.637 176.313 174.700 -0.039 0.000 1.040 129 T CA 0.782 62.851 62.100 -0.052 0.000 1.107 129 T CB 0.524 69.351 68.868 -0.067 0.000 0.932 129 T HN 0.182 nan 8.240 nan 0.000 0.474 130 G N 0.958 109.738 108.800 -0.034 0.000 2.157 130 G HA2 -0.220 3.740 3.960 0.001 0.000 0.248 130 G HA3 -0.220 3.740 3.960 0.001 0.000 0.248 130 G C 0.161 175.048 174.900 -0.021 0.000 0.979 130 G CA 0.168 45.254 45.100 -0.023 0.000 0.650 130 G HN 0.773 nan 8.290 nan 0.000 0.529 131 S N 0.522 116.205 115.700 -0.028 0.000 2.654 131 S HA 0.620 5.090 4.470 0.001 0.000 0.283 131 S C 0.396 174.989 174.600 -0.012 0.000 1.180 131 S CA -0.789 57.398 58.200 -0.023 0.000 1.021 131 S CB 1.061 64.238 63.200 -0.039 0.000 1.018 131 S HN 0.390 nan 8.310 nan 0.000 0.532 132 N N 1.086 119.785 118.700 -0.002 0.000 2.444 132 N HA 0.422 5.162 4.740 0.001 0.000 0.255 132 N C -0.436 175.080 175.510 0.011 0.000 1.255 132 N CA -0.090 52.966 53.050 0.010 0.000 0.933 132 N CB 0.333 38.832 38.487 0.020 0.000 1.143 132 N HN 0.521 nan 8.380 nan 0.000 0.453 133 M N 0.916 120.531 119.600 0.026 0.000 2.501 133 M HA 0.540 5.021 4.480 0.001 0.000 0.293 133 M C -1.893 174.434 176.300 0.045 0.000 1.192 133 M CA -0.293 55.026 55.300 0.032 0.000 0.886 133 M CB 1.541 34.166 32.600 0.042 0.000 1.710 133 M HN 0.411 nan 8.290 nan 0.000 0.457 134 I N 5.165 125.766 120.570 0.051 0.000 2.382 134 I HA 0.524 4.695 4.170 0.001 0.000 0.286 134 I C -0.285 175.929 176.117 0.160 0.000 1.002 134 I CA -1.112 60.237 61.300 0.082 0.000 1.135 134 I CB 1.605 39.548 38.000 -0.095 0.000 1.288 134 I HN 0.695 nan 8.210 nan 0.000 0.448 135 V N 4.986 124.984 119.914 0.140 0.000 3.134 135 V HA 0.682 4.802 4.120 0.001 0.000 0.313 135 V C -0.796 175.544 176.094 0.410 0.000 1.069 135 V CA -0.281 62.077 62.300 0.097 0.000 1.048 135 V CB 1.467 33.126 31.823 -0.273 0.000 1.119 135 V HN 0.794 nan 8.190 nan 0.000 0.461 136 Y N 0.010 120.473 120.300 0.273 0.000 2.687 136 Y HA 0.744 5.294 4.550 0.001 0.000 0.338 136 Y C -0.840 175.188 175.900 0.213 0.000 1.189 136 Y CA -0.278 57.956 58.100 0.222 0.000 1.097 136 Y CB 0.656 39.214 38.460 0.163 0.000 1.342 136 Y HN 1.168 nan 8.280 nan 0.000 0.461 137 S N 2.710 118.515 115.700 0.176 0.000 2.569 137 S HA 0.838 5.309 4.470 0.001 0.000 0.280 137 S C -0.883 173.772 174.600 0.091 0.000 1.111 137 S CA -0.613 57.596 58.200 0.016 0.000 0.887 137 S CB 1.697 64.915 63.200 0.030 0.000 1.095 137 S HN 1.297 nan 8.310 nan 0.000 0.476 138 I N -0.825 119.745 120.570 0.000 0.000 2.566 138 I HA 0.682 4.852 4.170 0.001 0.000 0.303 138 I C -2.230 173.878 176.117 -0.015 0.000 0.983 138 I CA -2.149 59.148 61.300 -0.006 0.000 1.235 138 I CB -0.399 37.523 38.000 -0.130 0.000 1.386 138 I HN 0.441 nan 8.210 nan 0.000 0.494 146 M N 0.610 120.229 119.600 0.031 0.000 2.377 146 M HA 0.366 4.847 4.480 0.001 0.000 0.219 146 M C -1.620 174.728 176.300 0.080 0.000 0.869 146 M CA -0.140 55.131 55.300 -0.049 0.000 0.798 146 M CB 0.284 32.757 32.600 -0.212 0.000 2.124 146 M HN 0.269 nan 8.290 nan 0.000 0.538 147 G N 2.923 111.729 108.800 0.010 0.000 2.568 147 G HA2 0.551 4.512 3.960 0.001 0.000 0.293 147 G HA3 0.551 4.512 3.960 0.001 0.000 0.293 147 G C 0.672 175.682 174.900 0.183 0.000 1.347 147 G CA -0.715 44.445 45.100 0.100 0.000 1.039 147 G HN 0.675 nan 8.290 nan 0.000 0.523 148 I N -0.157 120.501 120.570 0.147 0.000 2.208 148 I HA -0.138 4.032 4.170 0.001 0.000 0.245 148 I C 2.462 178.660 176.117 0.135 0.000 1.097 148 I CA 1.412 62.828 61.300 0.195 0.000 1.363 148 I CB -0.864 37.193 38.000 0.095 0.000 1.051 148 I HN 0.719 nan 8.210 nan 0.000 0.413 149 E N 0.504 120.706 120.200 0.004 0.000 2.051 149 E HA -0.248 4.103 4.350 0.001 0.000 0.192 149 E C 2.185 178.637 176.600 -0.246 0.000 0.991 149 E CA 1.275 57.629 56.400 -0.077 0.000 0.799 149 E CB 0.085 29.717 29.700 -0.113 0.000 0.748 149 E HN 0.568 nan 8.360 nan 0.000 0.449 150 Q N -0.641 118.905 119.800 -0.423 0.000 2.084 150 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 150 Q C 2.080 177.754 176.000 -0.545 0.000 0.978 150 Q CA 1.276 56.573 55.803 -0.843 0.000 0.844 150 Q CB -0.182 28.009 28.738 -0.911 0.000 0.898 150 Q HN 0.284 nan 8.270 nan 0.000 0.426 151 F N 0.635 120.348 119.950 -0.395 0.000 2.134 151 F HA -0.128 4.400 4.527 0.001 0.000 0.299 151 F C 2.411 177.602 175.800 -1.015 0.000 1.097 151 F CA 1.420 58.957 58.000 -0.771 0.000 1.264 151 F CB -0.918 37.615 39.000 -0.779 0.000 1.001 151 F HN 0.146 nan 8.300 nan 0.000 0.479 152 G N -0.422 108.090 108.800 -0.481 0.000 2.469 152 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 152 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 152 G C 1.684 176.519 174.900 -0.109 0.000 1.150 152 G CA 0.939 45.873 45.100 -0.276 0.000 0.763 152 G HN 0.242 nan 8.290 nan 0.000 0.561 153 E N 0.363 120.525 120.200 -0.063 0.000 2.047 153 E HA -0.033 4.317 4.350 0.001 0.000 0.191 153 E C 2.757 179.450 176.600 0.155 0.000 0.987 153 E CA 0.500 56.962 56.400 0.104 0.000 0.799 153 E CB -0.353 29.487 29.700 0.233 0.000 0.752 153 E HN 0.455 nan 8.360 nan 0.000 0.449 154 L N 0.035 121.333 121.223 0.126 0.000 2.083 154 L HA -0.180 4.161 4.340 0.001 0.000 0.209 154 L C 2.289 179.285 176.870 0.210 0.000 1.083 154 L CA 0.941 55.855 54.840 0.123 0.000 0.752 154 L CB -0.471 41.598 42.059 0.016 0.000 0.899 154 L HN 0.131 nan 8.230 nan 0.000 0.433 155 Y N 0.464 120.701 120.300 -0.105 0.000 2.632 155 Y HA -0.074 4.476 4.550 0.000 0.000 0.301 155 Y C 2.225 178.128 175.900 0.005 0.000 1.172 155 Y CA 0.061 58.070 58.100 -0.152 0.000 1.328 155 Y CB -0.800 37.307 38.460 -0.589 0.000 1.016 155 Y HN 0.191 nan 8.280 nan 0.000 0.529 156 K N 0.016 120.523 120.400 0.178 0.000 2.283 156 K HA -0.113 4.208 4.320 0.001 0.000 0.202 156 K C 0.808 177.489 176.600 0.134 0.000 1.048 156 K CA 0.391 56.767 56.287 0.148 0.000 0.948 156 K CB -0.011 32.562 32.500 0.122 0.000 0.742 156 K HN 0.044 nan 8.250 nan 0.000 0.458 157 N N 1.399 120.181 118.700 0.136 0.000 2.411 157 N HA 0.027 4.768 4.740 0.001 0.000 0.259 157 N C -1.899 173.678 175.510 0.111 0.000 1.103 157 N CA -1.810 51.304 53.050 0.105 0.000 0.954 157 N CB 1.324 39.866 38.487 0.093 0.000 1.085 157 N HN -0.107 nan 8.380 nan 0.000 0.485 158 P HA -0.084 nan 4.420 nan 0.000 0.222 158 P C 0.320 177.644 177.300 0.039 0.000 1.147 158 P CA 1.148 64.287 63.100 0.064 0.000 0.790 158 P CB 0.431 32.156 31.700 0.042 0.000 0.780 159 K N -0.365 120.060 120.400 0.042 0.000 2.487 159 K HA 0.111 4.431 4.320 0.001 0.000 0.192 159 K C 0.356 176.979 176.600 0.039 0.000 1.027 159 K CA 0.046 56.351 56.287 0.029 0.000 1.054 159 K CB 0.077 32.590 32.500 0.022 0.000 0.824 159 K HN 0.027 nan 8.250 nan 0.000 0.510 160 V N 2.727 122.677 119.914 0.061 0.000 2.427 160 V HA 0.022 4.142 4.120 0.001 0.000 0.268 160 V C 1.287 177.411 176.094 0.050 0.000 1.046 160 V CA 0.137 62.478 62.300 0.067 0.000 0.970 160 V CB 0.793 32.689 31.823 0.121 0.000 1.001 160 V HN 0.242 nan 8.190 nan 0.000 0.476 161 L N 4.159 125.427 121.223 0.074 0.000 2.270 161 L HA 0.394 4.734 4.340 0.001 0.000 0.210 161 L C 1.234 178.182 176.870 0.129 0.000 1.104 161 L CA 1.069 55.957 54.840 0.081 0.000 0.804 161 L CB -0.204 41.961 42.059 0.176 0.000 0.937 161 L HN 0.873 nan 8.230 nan 0.000 0.450 162 G N -0.863 108.059 108.800 0.204 0.000 2.367 162 G HA2 0.254 4.215 3.960 0.001 0.000 0.272 162 G HA3 0.254 4.215 3.960 0.001 0.000 0.272 162 G C -2.000 173.168 174.900 0.447 0.000 1.271 162 G CA 0.019 45.279 45.100 0.266 0.000 0.893 162 G HN -0.231 nan 8.290 nan 0.000 0.485 163 V N 0.099 120.300 119.914 0.478 0.000 2.789 163 V HA 0.791 4.911 4.120 0.001 0.000 0.311 163 V C -0.529 175.841 176.094 0.459 0.000 1.073 163 V CA -0.817 61.752 62.300 0.448 0.000 0.921 163 V CB 1.824 33.866 31.823 0.366 0.000 1.009 163 V HN 0.882 nan 8.190 nan 0.000 0.426 164 K N 5.782 126.373 120.400 0.318 0.000 2.219 164 K HA 0.277 4.597 4.320 0.001 0.000 0.280 164 K C -1.013 175.656 176.600 0.114 0.000 1.104 164 K CA -0.434 55.937 56.287 0.140 0.000 0.925 164 K CB 0.178 32.575 32.500 -0.171 0.000 1.261 164 K HN 0.628 nan 8.250 nan 0.000 0.445 165 F N 4.095 124.015 119.950 -0.049 0.000 2.466 165 F HA 0.029 4.556 4.527 0.001 0.000 0.363 165 F C 1.200 176.845 175.800 -0.258 0.000 1.109 165 F CA 0.461 58.410 58.000 -0.085 0.000 1.161 165 F CB 0.944 39.886 39.000 -0.097 0.000 1.117 165 F HN 0.603 nan 8.300 nan 0.000 0.539 166 T N 1.941 116.342 114.554 -0.254 0.000 2.971 166 T HA 0.463 4.814 4.350 0.001 0.000 0.252 166 T C 0.644 175.442 174.700 0.164 0.000 1.022 166 T CA 0.217 62.252 62.100 -0.108 0.000 0.980 166 T CB -0.017 68.822 68.868 -0.049 0.000 1.044 166 T HN 0.525 nan 8.240 nan 0.000 0.501 167 A N 1.017 123.826 122.820 -0.018 0.000 2.354 167 A HA 0.669 4.989 4.320 0.001 0.000 0.269 167 A C 1.119 178.856 177.584 0.255 0.000 1.109 167 A CA -0.221 51.859 52.037 0.072 0.000 0.800 167 A CB 0.124 19.076 19.000 -0.080 0.000 1.045 167 A HN 0.466 nan 8.150 nan 0.000 0.489 168 G N 1.244 110.146 108.800 0.169 0.000 3.455 168 G HA2 0.334 4.294 3.960 0.001 0.000 0.250 168 G HA3 0.334 4.294 3.960 0.001 0.000 0.250 168 G C -0.256 174.734 174.900 0.151 0.000 1.071 168 G CA 0.105 45.248 45.100 0.072 0.000 1.812 168 G HN 0.686 nan 8.290 nan 0.000 0.643 169 D N 0.383 120.878 120.400 0.158 0.000 2.472 169 D HA 0.265 4.905 4.640 0.001 0.000 0.234 169 D C 0.590 176.972 176.300 0.137 0.000 1.088 169 D CA -1.044 53.087 54.000 0.218 0.000 0.882 169 D CB 0.436 41.369 40.800 0.222 0.000 1.037 169 D HN 0.066 nan 8.370 nan 0.000 0.520 170 F N 2.162 122.203 119.950 0.153 0.000 2.558 170 F HA -0.044 4.483 4.527 0.001 0.000 0.298 170 F C 1.629 177.513 175.800 0.141 0.000 1.119 170 F CA 0.274 58.328 58.000 0.090 0.000 1.451 170 F CB -0.324 38.691 39.000 0.026 0.000 1.091 170 F HN 0.454 nan 8.300 nan 0.000 0.563 171 Y N 0.547 120.944 120.300 0.162 0.000 2.184 171 Y HA -0.160 4.391 4.550 0.000 0.000 0.290 171 Y C 2.203 178.147 175.900 0.074 0.000 1.129 171 Y CA 1.112 59.271 58.100 0.098 0.000 1.144 171 Y CB -0.846 37.668 38.460 0.090 0.000 0.995 171 Y HN 0.064 nan 8.280 nan 0.000 0.513 172 L N -0.020 121.225 121.223 0.038 0.000 2.079 172 L HA -0.150 4.190 4.340 0.001 0.000 0.210 172 L C 2.234 179.080 176.870 -0.040 0.000 1.081 172 L CA 1.666 56.495 54.840 -0.018 0.000 0.752 172 L CB -1.144 41.025 42.059 0.182 0.000 0.896 172 L HN 0.385 nan 8.230 nan 0.000 0.433 173 L N -0.330 120.784 121.223 -0.181 0.000 2.046 173 L HA -0.180 4.161 4.340 0.001 0.000 0.208 173 L C 2.506 179.217 176.870 -0.265 0.000 1.077 173 L CA 2.042 56.536 54.840 -0.577 0.000 0.747 173 L CB -1.072 40.445 42.059 -0.903 0.000 0.896 173 L HN 0.493 nan 8.230 nan 0.000 0.432 174 E N -0.180 119.956 120.200 -0.105 0.000 2.072 174 E HA -0.225 4.125 4.350 0.001 0.000 0.191 174 E C 2.181 178.737 176.600 -0.073 0.000 0.985 174 E CA 0.976 57.353 56.400 -0.039 0.000 0.801 174 E CB -0.079 29.659 29.700 0.065 0.000 0.750 174 E HN 0.455 nan 8.360 nan 0.000 0.452 175 R N 0.444 120.866 120.500 -0.130 0.000 2.096 175 R HA -0.078 4.262 4.340 0.001 0.000 0.235 175 R C 2.591 178.823 176.300 -0.114 0.000 1.127 175 R CA 0.582 56.587 56.100 -0.158 0.000 0.968 175 R CB -0.811 29.318 30.300 -0.285 0.000 0.861 175 R HN 0.321 nan 8.270 nan 0.000 0.440 176 L N 0.701 121.872 121.223 -0.088 0.000 2.056 176 L HA -0.157 4.183 4.340 0.001 0.000 0.207 176 L C 2.314 179.199 176.870 0.024 0.000 1.078 176 L CA 1.267 56.106 54.840 -0.003 0.000 0.749 176 L CB -0.159 41.845 42.059 -0.092 0.000 0.901 176 L HN 0.003 nan 8.230 nan 0.000 0.433 177 K N 0.448 120.820 120.400 -0.046 0.000 2.097 177 K HA -0.214 4.107 4.320 0.001 0.000 0.205 177 K C 1.954 178.535 176.600 -0.032 0.000 1.050 177 K CA 1.324 57.595 56.287 -0.026 0.000 0.938 177 K CB -0.166 32.300 32.500 -0.058 0.000 0.718 177 K HN -0.008 nan 8.250 nan 0.000 0.442 178 K N 0.387 120.749 120.400 -0.064 0.000 2.002 178 K HA 0.005 4.325 4.320 0.001 0.000 0.209 178 K C 1.766 178.277 176.600 -0.149 0.000 1.048 178 K CA 1.849 58.087 56.287 -0.081 0.000 0.930 178 K CB -0.680 31.776 32.500 -0.073 0.000 0.714 178 K HN 0.056 nan 8.250 nan 0.000 0.438 179 A N -0.897 121.760 122.820 -0.271 0.000 1.968 179 A HA 0.004 4.324 4.320 0.001 0.000 0.217 179 A C 0.239 177.365 177.584 -0.764 0.000 1.169 179 A CA 0.948 52.633 52.037 -0.587 0.000 0.638 179 A CB -0.329 18.113 19.000 -0.931 0.000 0.812 179 A HN 0.362 nan 8.150 nan 0.000 0.446 180 Y N -0.619 119.739 120.300 0.096 0.000 2.562 180 Y HA 0.299 4.850 4.550 0.000 0.000 0.363 180 Y C -1.886 174.113 175.900 0.165 0.000 0.991 180 Y CA -2.655 55.564 58.100 0.199 0.000 1.121 180 Y CB 0.592 39.223 38.460 0.285 0.000 1.159 180 Y HN 0.218 nan 8.280 nan 0.000 0.651 181 P HA -0.094 nan 4.420 nan 0.000 0.223 181 P C 0.354 177.686 177.300 0.053 0.000 1.151 181 P CA 1.291 64.432 63.100 0.068 0.000 0.787 181 P CB 0.618 32.329 31.700 0.018 0.000 0.788 182 N N -1.265 117.475 118.700 0.068 0.000 2.353 182 N HA -0.004 4.737 4.740 0.001 0.000 0.185 182 N C 0.224 175.639 175.510 -0.159 0.000 1.098 182 N CA 0.251 53.268 53.050 -0.055 0.000 0.872 182 N CB -0.354 38.079 38.487 -0.089 0.000 0.970 182 N HN 0.381 nan 8.380 nan 0.000 0.467 183 H N 0.033 119.071 119.070 -0.053 0.000 2.511 183 H HA 0.340 4.896 4.556 0.000 0.000 0.346 183 H C 0.291 175.534 175.328 -0.142 0.000 1.128 183 H CA -0.180 55.775 56.048 -0.155 0.000 1.342 183 H CB 1.143 30.732 29.762 -0.289 0.000 1.470 183 H HN -0.102 nan 8.280 nan 0.000 0.546 184 L N 3.395 124.561 121.223 -0.095 0.000 2.399 184 L HA 0.423 4.764 4.340 0.001 0.000 0.265 184 L C -0.245 176.453 176.870 -0.286 0.000 1.089 184 L CA -0.407 54.234 54.840 -0.331 0.000 0.802 184 L CB 0.897 42.531 42.059 -0.708 0.000 1.180 184 L HN 0.453 nan 8.230 nan 0.000 0.454 185 I N 0.551 120.864 120.570 -0.427 0.000 2.499 185 I HA 0.288 4.458 4.170 0.001 0.000 0.288 185 I C -1.076 174.846 176.117 -0.324 0.000 1.048 185 I CA -0.373 60.808 61.300 -0.199 0.000 1.062 185 I CB 1.859 39.782 38.000 -0.128 0.000 1.238 185 I HN 0.415 nan 8.210 nan 0.000 0.426 186 W N 4.838 126.119 121.300 -0.032 0.000 2.429 186 W HA 0.615 5.275 4.660 0.000 0.000 0.314 186 W C 0.050 176.493 176.519 -0.126 0.000 1.062 186 W CA -0.887 56.406 57.345 -0.085 0.000 1.211 186 W CB 2.017 31.380 29.460 -0.163 0.000 1.305 186 W HN 0.434 nan 8.180 nan 0.000 0.476 187 A N 1.537 124.384 122.820 0.045 0.000 2.409 187 A HA 0.509 4.829 4.320 0.001 0.000 0.262 187 A C 1.030 178.416 177.584 -0.330 0.000 1.113 187 A CA 0.276 52.195 52.037 -0.196 0.000 0.790 187 A CB 0.490 19.517 19.000 0.045 0.000 1.046 187 A HN 0.839 nan 8.150 nan 0.000 0.496 188 G N 1.135 109.489 108.800 -0.743 0.000 3.126 188 G HA2 0.372 4.333 3.960 0.001 0.000 0.224 188 G HA3 0.372 4.333 3.960 0.001 0.000 0.224 188 G C -0.100 174.583 174.900 -0.363 0.000 1.142 188 G CA -0.064 44.739 45.100 -0.495 0.000 0.759 188 G HN 0.670 nan 8.290 nan 0.000 0.550 189 F N 0.754 120.752 119.950 0.079 0.000 2.311 189 F HA 0.527 5.055 4.527 0.000 0.000 0.371 189 F C 0.123 175.988 175.800 0.108 0.000 1.083 189 F CA -2.929 55.119 58.000 0.079 0.000 1.113 189 F CB 0.793 39.878 39.000 0.141 0.000 1.349 189 F HN -0.215 nan 8.300 nan 0.000 0.470 190 D N 1.332 121.858 120.400 0.211 0.000 2.182 190 D HA -0.205 4.435 4.640 0.001 0.000 0.201 190 D C 1.900 178.349 176.300 0.250 0.000 0.986 190 D CA 1.715 55.849 54.000 0.224 0.000 0.847 190 D CB -0.038 40.784 40.800 0.035 0.000 0.942 190 D HN 0.723 nan 8.370 nan 0.000 0.467 191 E N -0.097 120.222 120.200 0.199 0.000 2.502 191 E HA -0.046 4.305 4.350 0.001 0.000 0.194 191 E C 0.960 177.639 176.600 0.132 0.000 1.062 191 E CA 0.237 56.718 56.400 0.135 0.000 0.867 191 E CB -0.055 29.696 29.700 0.085 0.000 0.888 191 E HN 0.335 nan 8.360 nan 0.000 0.510 192 M N 0.537 120.270 119.600 0.221 0.000 2.705 192 M HA 0.290 4.770 4.480 0.001 0.000 0.387 192 M C 1.402 177.899 176.300 0.328 0.000 1.204 192 M CA -0.245 55.156 55.300 0.168 0.000 0.905 192 M CB 0.554 33.161 32.600 0.011 0.000 1.394 192 M HN 0.011 nan 8.290 nan 0.000 0.515 193 M N 0.957 120.753 119.600 0.327 0.000 2.065 193 M HA -0.237 4.244 4.480 0.001 0.000 0.259 193 M C 1.986 178.441 176.300 0.257 0.000 1.069 193 M CA 2.042 57.544 55.300 0.337 0.000 1.110 193 M CB -0.012 32.763 32.600 0.292 0.000 1.328 193 M HN 0.472 nan 8.290 nan 0.000 0.405 194 L N 1.553 122.863 121.223 0.145 0.000 1.963 194 L HA -0.125 4.216 4.340 0.001 0.000 0.220 194 L C -0.905 175.999 176.870 0.058 0.000 1.076 194 L CA 2.500 57.382 54.840 0.070 0.000 0.772 194 L CB -2.557 39.500 42.059 -0.004 0.000 0.892 194 L HN 0.180 nan 8.230 nan 0.000 0.435 195 P HA -0.158 nan 4.420 nan 0.000 0.216 195 P C 1.549 178.954 177.300 0.176 0.000 1.150 195 P CA 2.213 65.277 63.100 -0.061 0.000 0.837 195 P CB -0.281 31.184 31.700 -0.392 0.000 0.786 196 A N 0.924 123.988 122.820 0.407 0.000 1.883 196 A HA -0.115 4.205 4.320 0.001 0.000 0.217 196 A C 2.528 180.265 177.584 0.254 0.000 1.186 196 A CA 2.501 54.827 52.037 0.481 0.000 0.624 196 A CB -1.645 17.694 19.000 0.565 0.000 0.822 196 A HN 0.234 nan 8.150 nan 0.000 0.444 197 A N 0.127 123.079 122.820 0.220 0.000 2.019 197 A HA -0.063 4.257 4.320 0.001 0.000 0.219 197 A C 2.424 180.021 177.584 0.023 0.000 1.164 197 A CA 2.161 54.266 52.037 0.114 0.000 0.644 197 A CB -0.902 18.138 19.000 0.068 0.000 0.805 197 A HN 1.087 nan 8.150 nan 0.000 0.449 198 S N -0.518 115.204 115.700 0.037 0.000 2.474 198 S HA 0.034 4.504 4.470 0.001 0.000 0.235 198 S C 1.347 175.957 174.600 0.017 0.000 0.997 198 S CA 1.111 59.313 58.200 0.004 0.000 0.949 198 S CB -0.422 62.775 63.200 -0.005 0.000 0.766 198 S HN 0.450 nan 8.310 nan 0.000 0.517 199 L N 0.875 122.130 121.223 0.053 0.000 2.700 199 L HA 0.385 4.725 4.340 0.001 0.000 0.234 199 L C 1.498 178.368 176.870 0.001 0.000 1.156 199 L CA 0.221 55.083 54.840 0.038 0.000 0.946 199 L CB -0.206 41.894 42.059 0.069 0.000 1.216 199 L HN 0.570 nan 8.230 nan 0.000 0.493 200 G N 0.913 109.709 108.800 -0.007 0.000 2.149 200 G HA2 -0.250 3.711 3.960 0.001 0.000 0.235 200 G HA3 -0.250 3.711 3.960 0.001 0.000 0.235 200 G C 0.329 175.213 174.900 -0.027 0.000 1.018 200 G CA 0.145 45.226 45.100 -0.031 0.000 0.728 200 G HN 0.223 nan 8.290 nan 0.000 0.508 201 V N -2.643 117.281 119.914 0.018 0.000 3.139 201 V HA 0.391 4.511 4.120 0.001 0.000 0.307 201 V C 1.111 177.226 176.094 0.035 0.000 1.095 201 V CA 0.744 63.045 62.300 0.002 0.000 1.160 201 V CB 0.989 32.846 31.823 0.057 0.000 1.003 201 V HN 0.173 nan 8.190 nan 0.000 0.489 202 D N 1.800 122.125 120.400 -0.125 0.000 2.354 202 D HA 0.345 4.985 4.640 0.001 0.000 0.209 202 D C 0.713 176.983 176.300 -0.050 0.000 1.015 202 D CA 1.352 55.273 54.000 -0.131 0.000 0.867 202 D CB 1.146 41.691 40.800 -0.424 0.000 0.933 202 D HN 0.975 nan 8.370 nan 0.000 0.520 203 G N -0.015 108.692 108.800 -0.155 0.000 2.341 203 G HA2 0.536 4.497 3.960 0.001 0.000 0.299 203 G HA3 0.536 4.497 3.960 0.001 0.000 0.299 203 G C -1.925 172.907 174.900 -0.114 0.000 1.274 203 G CA -0.049 44.898 45.100 -0.255 0.000 0.853 203 G HN 0.198 nan 8.290 nan 0.000 0.493 204 A N -0.825 122.039 122.820 0.074 0.000 2.547 204 A HA 0.776 5.096 4.320 0.001 0.000 0.297 204 A C -1.483 176.330 177.584 0.382 0.000 1.056 204 A CA -0.448 51.711 52.037 0.204 0.000 0.688 204 A CB 1.278 20.383 19.000 0.174 0.000 1.282 204 A HN 0.936 nan 8.150 nan 0.000 0.400 205 I N 1.761 122.441 120.570 0.184 0.000 2.410 205 I HA 0.626 4.797 4.170 0.001 0.000 0.286 205 I C 0.492 176.480 176.117 -0.216 0.000 1.009 205 I CA -0.101 61.183 61.300 -0.028 0.000 1.111 205 I CB 2.135 39.838 38.000 -0.495 0.000 1.262 205 I HN 0.847 nan 8.210 nan 0.000 0.443 206 G N 2.315 110.868 108.800 -0.410 0.000 2.718 206 G HA2 0.376 4.337 3.960 0.001 0.000 0.295 206 G HA3 0.376 4.337 3.960 0.001 0.000 0.295 206 G C 0.268 174.746 174.900 -0.704 0.000 1.421 206 G CA -0.187 44.358 45.100 -0.925 0.000 0.902 206 G HN 0.548 nan 8.290 nan 0.000 0.501 207 S N -0.882 114.526 115.700 -0.488 0.000 2.414 207 S HA -0.102 4.368 4.470 0.001 0.000 0.227 207 S C 2.183 176.634 174.600 -0.250 0.000 1.022 207 S CA 1.867 59.895 58.200 -0.288 0.000 0.958 207 S CB -0.430 62.612 63.200 -0.263 0.000 0.797 207 S HN 1.108 nan 8.310 nan 0.000 0.493 208 T N -0.969 113.393 114.554 -0.321 0.000 3.085 208 T HA 0.133 4.483 4.350 0.001 0.000 0.263 208 T C 1.142 175.898 174.700 0.093 0.000 1.127 208 T CA 0.166 62.206 62.100 -0.099 0.000 1.103 208 T CB -0.787 68.055 68.868 -0.043 0.000 0.921 208 T HN 0.283 nan 8.240 nan 0.000 0.510 209 F N 2.512 122.475 119.950 0.022 0.000 2.451 209 F HA 0.171 4.698 4.527 0.000 0.000 0.299 209 F C 2.143 177.972 175.800 0.047 0.000 1.101 209 F CA -0.746 57.270 58.000 0.027 0.000 1.436 209 F CB -1.336 37.673 39.000 0.016 0.000 1.074 209 F HN 0.278 nan 8.300 nan 0.000 0.553 210 N N 0.565 119.382 118.700 0.194 0.000 2.364 210 N HA -0.105 4.636 4.740 0.001 0.000 0.183 210 N C 1.748 177.395 175.510 0.227 0.000 1.022 210 N CA 1.914 55.073 53.050 0.182 0.000 0.883 210 N CB 0.191 38.747 38.487 0.115 0.000 0.965 210 N HN 0.411 nan 8.380 nan 0.000 0.438 211 V N -4.129 115.898 119.914 0.187 0.000 3.426 211 V HA 0.325 4.446 4.120 0.001 0.000 0.271 211 V C 0.604 176.803 176.094 0.176 0.000 1.530 211 V CA -0.009 62.416 62.300 0.207 0.000 1.021 211 V CB 0.251 32.154 31.823 0.133 0.000 0.824 211 V HN -0.052 nan 8.190 nan 0.000 0.432 212 N N 1.298 120.101 118.700 0.172 0.000 2.401 212 N HA 0.342 5.082 4.740 0.001 0.000 0.264 212 N C 1.546 177.138 175.510 0.136 0.000 1.238 212 N CA 0.697 53.836 53.050 0.149 0.000 0.889 212 N CB 0.717 39.291 38.487 0.145 0.000 1.196 212 N HN 0.399 nan 8.380 nan 0.000 0.511 213 G N -0.666 108.201 108.800 0.113 0.000 2.448 213 G HA2 -0.180 3.780 3.960 0.001 0.000 0.219 213 G HA3 -0.180 3.780 3.960 0.001 0.000 0.219 213 G C 1.357 176.229 174.900 -0.046 0.000 1.127 213 G CA 0.921 46.028 45.100 0.011 0.000 0.766 213 G HN 0.232 nan 8.290 nan 0.000 0.552 214 V N 0.578 120.488 119.914 -0.007 0.000 2.261 214 V HA -0.167 3.953 4.120 0.001 0.000 0.246 214 V C 2.910 179.000 176.094 -0.007 0.000 1.047 214 V CA 2.017 64.309 62.300 -0.012 0.000 1.015 214 V CB -0.461 31.366 31.823 0.006 0.000 0.642 214 V HN 0.312 nan 8.190 nan 0.000 0.446 215 R N -0.115 120.396 120.500 0.018 0.000 2.115 215 R HA -0.069 4.272 4.340 0.001 0.000 0.230 215 R C 2.410 178.711 176.300 0.002 0.000 1.111 215 R CA 1.290 57.404 56.100 0.024 0.000 0.976 215 R CB -0.554 29.775 30.300 0.048 0.000 0.870 215 R HN 0.543 nan 8.270 nan 0.000 0.445 216 A N 1.372 124.169 122.820 -0.039 0.000 1.902 216 A HA -0.211 4.109 4.320 0.001 0.000 0.217 216 A C 2.139 179.634 177.584 -0.148 0.000 1.181 216 A CA 1.433 53.383 52.037 -0.146 0.000 0.623 216 A CB -0.486 18.223 19.000 -0.484 0.000 0.818 216 A HN 0.247 nan 8.150 nan 0.000 0.443 217 R N -0.321 120.095 120.500 -0.140 0.000 2.081 217 R HA -0.194 4.147 4.340 0.001 0.000 0.235 217 R C 2.289 178.616 176.300 0.045 0.000 1.131 217 R CA 1.851 57.924 56.100 -0.044 0.000 0.960 217 R CB -0.328 29.938 30.300 -0.057 0.000 0.856 217 R HN 0.713 nan 8.270 nan 0.000 0.436 218 Q N 0.287 120.098 119.800 0.019 0.000 2.020 218 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 218 Q C 2.253 178.275 176.000 0.037 0.000 0.982 218 Q CA 1.999 57.817 55.803 0.025 0.000 0.838 218 Q CB -0.223 28.524 28.738 0.016 0.000 0.899 218 Q HN 0.400 nan 8.270 nan 0.000 0.423 219 I N 0.112 120.712 120.570 0.049 0.000 2.118 219 I HA -0.306 3.865 4.170 0.001 0.000 0.241 219 I C 2.190 178.360 176.117 0.089 0.000 1.070 219 I CA 1.249 62.584 61.300 0.058 0.000 1.327 219 I CB -0.355 37.691 38.000 0.076 0.000 1.034 219 I HN 0.143 nan 8.210 nan 0.000 0.405 220 F N 1.837 121.765 119.950 -0.037 0.000 2.026 220 F HA -0.258 4.269 4.527 0.000 0.000 0.296 220 F C 2.579 178.362 175.800 -0.029 0.000 1.133 220 F CA 2.002 59.984 58.000 -0.031 0.000 1.188 220 F CB -0.480 38.486 39.000 -0.057 0.000 0.968 220 F HN 0.052 nan 8.300 nan 0.000 0.476 221 E N 0.123 120.311 120.200 -0.019 0.000 2.077 221 E HA -0.222 4.128 4.350 0.001 0.000 0.193 221 E C 2.353 178.884 176.600 -0.115 0.000 0.989 221 E CA 1.573 57.910 56.400 -0.106 0.000 0.800 221 E CB -0.409 29.288 29.700 -0.004 0.000 0.746 221 E HN 0.446 nan 8.360 nan 0.000 0.452 222 L N 0.661 121.845 121.223 -0.065 0.000 2.056 222 L HA -0.158 4.182 4.340 0.001 0.000 0.207 222 L C 2.598 179.417 176.870 -0.084 0.000 1.078 222 L CA 1.249 56.053 54.840 -0.060 0.000 0.749 222 L CB -0.552 41.487 42.059 -0.032 0.000 0.901 222 L HN 0.141 nan 8.230 nan 0.000 0.433 223 T N -0.795 113.700 114.554 -0.098 0.000 2.746 223 T HA -0.144 4.207 4.350 0.001 0.000 0.267 223 T C 1.904 176.513 174.700 -0.152 0.000 1.039 223 T CA 0.971 63.008 62.100 -0.105 0.000 1.142 223 T CB -0.074 68.743 68.868 -0.084 0.000 0.866 223 T HN 0.098 nan 8.240 nan 0.000 0.444 224 K N 1.782 122.036 120.400 -0.243 0.000 2.147 224 K HA 0.173 4.494 4.320 0.001 0.000 0.205 224 K C 2.260 178.769 176.600 -0.151 0.000 1.049 224 K CA 1.024 57.163 56.287 -0.246 0.000 0.936 224 K CB -0.817 31.466 32.500 -0.361 0.000 0.722 224 K HN 0.399 nan 8.250 nan 0.000 0.446 225 A N -0.064 122.682 122.820 -0.123 0.000 2.206 225 A HA 0.242 4.562 4.320 0.001 0.000 0.211 225 A C 1.372 178.916 177.584 -0.067 0.000 1.158 225 A CA 1.101 53.088 52.037 -0.083 0.000 0.761 225 A CB -0.395 18.565 19.000 -0.067 0.000 0.801 225 A HN 0.362 nan 8.150 nan 0.000 0.473 226 G N -0.550 108.208 108.800 -0.071 0.000 2.143 226 G HA2 -0.250 3.711 3.960 0.001 0.000 0.249 226 G HA3 -0.250 3.711 3.960 0.001 0.000 0.249 226 G C 0.240 175.112 174.900 -0.045 0.000 0.981 226 G CA 0.394 45.461 45.100 -0.055 0.000 0.665 226 G HN 0.514 nan 8.290 nan 0.000 0.528 227 K N 0.650 121.021 120.400 -0.047 0.000 2.502 227 K HA 0.438 4.759 4.320 0.001 0.000 0.244 227 K C 1.778 178.357 176.600 -0.036 0.000 1.249 227 K CA -0.437 55.828 56.287 -0.036 0.000 1.193 227 K CB 0.080 32.560 32.500 -0.034 0.000 1.674 227 K HN 0.358 nan 8.250 nan 0.000 0.302 228 L N 0.700 121.901 121.223 -0.037 0.000 2.046 228 L HA -0.233 4.107 4.340 0.001 0.000 0.208 228 L C 1.998 178.846 176.870 -0.037 0.000 1.077 228 L CA 1.235 56.051 54.840 -0.040 0.000 0.747 228 L CB -0.245 41.790 42.059 -0.040 0.000 0.896 228 L HN 0.292 nan 8.230 nan 0.000 0.432 229 K N 0.419 120.805 120.400 -0.025 0.000 2.097 229 K HA -0.169 4.151 4.320 0.001 0.000 0.206 229 K C 1.923 178.515 176.600 -0.012 0.000 1.049 229 K CA 1.382 57.660 56.287 -0.015 0.000 0.933 229 K CB -0.393 32.105 32.500 -0.004 0.000 0.717 229 K HN 0.375 nan 8.250 nan 0.000 0.442 230 E N 0.902 121.095 120.200 -0.012 0.000 2.107 230 E HA -0.042 4.308 4.350 0.001 0.000 0.191 230 E C 2.048 178.640 176.600 -0.014 0.000 0.982 230 E CA 1.061 57.457 56.400 -0.006 0.000 0.809 230 E CB -0.232 29.465 29.700 -0.005 0.000 0.756 230 E HN 0.311 nan 8.360 nan 0.000 0.459 231 A N 1.067 123.871 122.820 -0.027 0.000 1.883 231 A HA -0.184 4.136 4.320 0.001 0.000 0.217 231 A C 2.187 179.733 177.584 -0.063 0.000 1.186 231 A CA 1.323 53.340 52.037 -0.033 0.000 0.624 231 A CB -0.697 18.281 19.000 -0.037 0.000 0.822 231 A HN 0.265 nan 8.150 nan 0.000 0.444 232 L N -0.346 120.820 121.223 -0.096 0.000 2.083 232 L HA -0.144 4.196 4.340 0.001 0.000 0.209 232 L C 2.208 178.932 176.870 -0.242 0.000 1.083 232 L CA 2.167 56.879 54.840 -0.214 0.000 0.752 232 L CB -0.522 41.418 42.059 -0.198 0.000 0.899 232 L HN 0.335 nan 8.230 nan 0.000 0.433 233 E N -0.025 120.145 120.200 -0.050 0.000 2.077 233 E HA -0.203 4.147 4.350 0.001 0.000 0.193 233 E C 2.312 178.947 176.600 0.058 0.000 0.989 233 E CA 1.833 58.272 56.400 0.066 0.000 0.800 233 E CB -0.339 29.405 29.700 0.073 0.000 0.746 233 E HN 0.602 nan 8.360 nan 0.000 0.452 234 I N 0.693 121.274 120.570 0.019 0.000 2.252 234 I HA -0.271 3.899 4.170 0.001 0.000 0.245 234 I C 2.591 178.719 176.117 0.018 0.000 1.102 234 I CA 0.965 62.284 61.300 0.031 0.000 1.385 234 I CB -0.236 37.779 38.000 0.025 0.000 1.064 234 I HN 0.078 nan 8.210 nan 0.000 0.414 235 Q N 0.450 120.230 119.800 -0.034 0.000 2.170 235 Q HA -0.223 4.117 4.340 0.001 0.000 0.203 235 Q C 2.170 178.163 176.000 -0.012 0.000 0.976 235 Q CA 1.688 57.466 55.803 -0.042 0.000 0.858 235 Q CB -0.146 28.526 28.738 -0.109 0.000 0.907 235 Q HN 0.481 nan 8.270 nan 0.000 0.433 236 H N -1.181 117.894 119.070 0.008 0.000 2.357 236 H HA -0.039 4.517 4.556 0.000 0.000 0.301 236 H C 2.007 177.327 175.328 -0.015 0.000 1.082 236 H CA 1.661 57.709 56.048 0.000 0.000 1.342 236 H CB -0.247 29.523 29.762 0.013 0.000 1.389 236 H HN 0.158 nan 8.280 nan 0.000 0.511 237 V N 0.364 120.358 119.914 0.133 0.000 2.358 237 V HA -0.202 3.918 4.120 0.001 0.000 0.246 237 V C 2.454 178.481 176.094 -0.111 0.000 1.047 237 V CA 1.993 64.327 62.300 0.057 0.000 1.035 237 V CB -0.814 31.084 31.823 0.125 0.000 0.658 237 V HN 0.417 nan 8.190 nan 0.000 0.452 238 T N 0.699 115.229 114.554 -0.040 0.000 2.720 238 T HA -0.188 4.162 4.350 0.001 0.000 0.268 238 T C 1.818 176.455 174.700 -0.105 0.000 1.037 238 T CA 1.887 63.951 62.100 -0.060 0.000 1.144 238 T CB -0.391 68.491 68.868 0.023 0.000 0.864 238 T HN 0.440 nan 8.240 nan 0.000 0.444 239 N N 1.168 119.837 118.700 -0.050 0.000 2.309 239 N HA -0.056 4.684 4.740 0.001 0.000 0.182 239 N C 1.486 176.932 175.510 -0.105 0.000 1.018 239 N CA 0.772 53.799 53.050 -0.038 0.000 0.876 239 N CB -0.360 38.145 38.487 0.029 0.000 0.972 239 N HN 0.367 nan 8.380 nan 0.000 0.434 240 D N 0.355 120.641 120.400 -0.190 0.000 2.117 240 D HA -0.096 4.545 4.640 0.001 0.000 0.198 240 D C 2.003 178.003 176.300 -0.501 0.000 0.982 240 D CA 0.379 54.218 54.000 -0.269 0.000 0.828 240 D CB -0.256 40.401 40.800 -0.239 0.000 0.967 240 D HN 0.162 nan 8.370 nan 0.000 0.464 241 L N 0.738 121.496 121.223 -0.775 0.000 2.027 241 L HA -0.075 4.265 4.340 0.001 0.000 0.206 241 L C 2.113 178.854 176.870 -0.215 0.000 1.074 241 L CA 1.407 55.880 54.840 -0.611 0.000 0.745 241 L CB -0.491 41.268 42.059 -0.499 0.000 0.898 241 L HN -0.041 nan 8.230 nan 0.000 0.433 242 I N -0.253 120.229 120.570 -0.146 0.000 2.226 242 I HA -0.285 3.886 4.170 0.001 0.000 0.245 242 I C 2.568 178.659 176.117 -0.044 0.000 1.100 242 I CA 1.677 62.939 61.300 -0.064 0.000 1.374 242 I CB -0.468 37.513 38.000 -0.030 0.000 1.057 242 I HN 0.499 nan 8.210 nan 0.000 0.413 243 E N 1.345 121.515 120.200 -0.049 0.000 2.058 243 E HA -0.216 4.134 4.350 0.001 0.000 0.194 243 E C 2.284 178.884 176.600 0.000 0.000 0.997 243 E CA 1.563 57.953 56.400 -0.016 0.000 0.801 243 E CB -0.276 29.418 29.700 -0.012 0.000 0.746 243 E HN 0.489 nan 8.360 nan 0.000 0.450 244 G N 1.177 109.978 108.800 0.002 0.000 2.422 244 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 244 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 244 G C 1.621 176.541 174.900 0.034 0.000 1.146 244 G CA 0.837 45.963 45.100 0.042 0.000 0.769 244 G HN 0.268 nan 8.290 nan 0.000 0.547 245 I N 0.286 120.865 120.570 0.014 0.000 2.179 245 I HA -0.138 4.032 4.170 0.001 0.000 0.242 245 I C 2.722 178.845 176.117 0.010 0.000 1.088 245 I CA 0.760 62.066 61.300 0.011 0.000 1.357 245 I CB -0.205 37.789 38.000 -0.011 0.000 1.051 245 I HN 0.132 nan 8.210 nan 0.000 0.409 246 L N 0.418 121.643 121.223 0.003 0.000 2.046 246 L HA -0.200 4.140 4.340 0.001 0.000 0.208 246 L C 2.781 179.667 176.870 0.026 0.000 1.077 246 L CA 1.369 56.216 54.840 0.012 0.000 0.747 246 L CB -0.674 41.391 42.059 0.010 0.000 0.896 246 L HN 0.245 nan 8.230 nan 0.000 0.432 247 A N -0.545 122.292 122.820 0.027 0.000 1.968 247 A HA -0.207 4.113 4.320 0.001 0.000 0.217 247 A C 2.089 179.694 177.584 0.036 0.000 1.169 247 A CA 1.649 53.705 52.037 0.032 0.000 0.638 247 A CB -0.652 18.367 19.000 0.032 0.000 0.812 247 A HN 0.501 nan 8.150 nan 0.000 0.446 248 N N -0.607 118.116 118.700 0.039 0.000 2.446 248 N HA 0.138 4.878 4.740 0.001 0.000 0.179 248 N C 0.326 175.865 175.510 0.048 0.000 1.054 248 N CA 0.745 53.820 53.050 0.042 0.000 0.905 248 N CB 0.174 38.687 38.487 0.044 0.000 0.973 248 N HN 0.515 nan 8.380 nan 0.000 0.448 249 G N 1.255 110.087 108.800 0.054 0.000 3.071 249 G HA2 -0.123 3.838 3.960 0.001 0.000 0.620 249 G HA3 -0.123 3.838 3.960 0.001 0.000 0.620 249 G C 0.141 175.090 174.900 0.081 0.000 1.204 249 G CA -0.346 44.801 45.100 0.080 0.000 1.200 249 G HN 0.153 nan 8.290 nan 0.000 0.530 250 L N 3.035 124.304 121.223 0.077 0.000 1.944 250 L HA -0.028 4.312 4.340 0.001 0.000 0.218 250 L C 2.661 179.509 176.870 -0.036 0.000 1.075 250 L CA 2.673 57.494 54.840 -0.031 0.000 0.767 250 L CB -0.876 41.087 42.059 -0.160 0.000 0.890 250 L HN 0.721 nan 8.230 nan 0.000 0.434 251 Y N -0.795 119.526 120.300 0.034 0.000 2.114 251 Y HA -0.243 4.308 4.550 0.001 0.000 0.284 251 Y C 2.467 178.394 175.900 0.044 0.000 1.143 251 Y CA 1.635 59.762 58.100 0.046 0.000 1.135 251 Y CB -0.590 37.905 38.460 0.057 0.000 0.980 251 Y HN 0.151 nan 8.280 nan 0.000 0.499 252 L N -0.766 120.583 121.223 0.211 0.000 2.083 252 L HA -0.239 4.101 4.340 0.001 0.000 0.209 252 L C 2.317 179.231 176.870 0.073 0.000 1.083 252 L CA 1.678 56.590 54.840 0.119 0.000 0.752 252 L CB -0.780 41.333 42.059 0.091 0.000 0.899 252 L HN 0.296 nan 8.230 nan 0.000 0.433 253 T N 0.001 114.594 114.554 0.064 0.000 2.737 253 T HA -0.109 4.241 4.350 0.001 0.000 0.265 253 T C 1.901 176.620 174.700 0.031 0.000 1.038 253 T CA 1.221 63.345 62.100 0.041 0.000 1.144 253 T CB -0.158 68.732 68.868 0.037 0.000 0.866 253 T HN 0.188 nan 8.240 nan 0.000 0.434 254 I N 0.904 121.487 120.570 0.022 0.000 2.226 254 I HA -0.194 3.977 4.170 0.001 0.000 0.245 254 I C 2.518 178.646 176.117 0.019 0.000 1.100 254 I CA 1.349 62.657 61.300 0.014 0.000 1.374 254 I CB -0.343 37.651 38.000 -0.011 0.000 1.057 254 I HN 0.205 nan 8.210 nan 0.000 0.413 255 K N 0.444 120.867 120.400 0.039 0.000 2.097 255 K HA -0.162 4.159 4.320 0.001 0.000 0.206 255 K C 2.022 178.621 176.600 -0.003 0.000 1.049 255 K CA 1.077 57.380 56.287 0.026 0.000 0.933 255 K CB -0.135 32.400 32.500 0.059 0.000 0.717 255 K HN 0.280 nan 8.250 nan 0.000 0.442 256 E N 1.117 121.319 120.200 0.003 0.000 2.106 256 E HA -0.128 4.222 4.350 0.001 0.000 0.192 256 E C 2.146 178.739 176.600 -0.010 0.000 0.984 256 E CA 0.811 57.205 56.400 -0.010 0.000 0.806 256 E CB -0.154 29.546 29.700 -0.001 0.000 0.750 256 E HN 0.312 nan 8.360 nan 0.000 0.458 257 L N 0.449 121.673 121.223 0.001 0.000 2.046 257 L HA -0.173 4.167 4.340 0.001 0.000 0.208 257 L C 2.607 179.456 176.870 -0.036 0.000 1.077 257 L CA 0.791 55.634 54.840 0.004 0.000 0.747 257 L CB -0.414 41.662 42.059 0.028 0.000 0.896 257 L HN 0.121 nan 8.230 nan 0.000 0.432 258 L N -0.322 120.862 121.223 -0.066 0.000 2.042 258 L HA -0.266 4.075 4.340 0.001 0.000 0.210 258 L C 2.593 179.387 176.870 -0.127 0.000 1.076 258 L CA 1.519 56.268 54.840 -0.152 0.000 0.749 258 L CB -0.428 41.552 42.059 -0.133 0.000 0.893 258 L HN 0.223 nan 8.230 nan 0.000 0.432 259 K N 0.005 120.362 120.400 -0.073 0.000 2.147 259 K HA -0.135 4.185 4.320 0.001 0.000 0.205 259 K C 1.944 178.517 176.600 -0.044 0.000 1.049 259 K CA 1.038 57.291 56.287 -0.057 0.000 0.936 259 K CB -0.142 32.328 32.500 -0.049 0.000 0.722 259 K HN 0.257 nan 8.250 nan 0.000 0.446 260 L N 1.039 122.241 121.223 -0.036 0.000 2.456 260 L HA -0.109 4.231 4.340 0.001 0.000 0.224 260 L C 1.324 178.184 176.870 -0.017 0.000 1.148 260 L CA 0.713 55.542 54.840 -0.018 0.000 0.825 260 L CB -0.089 41.967 42.059 -0.004 0.000 0.937 260 L HN 0.142 nan 8.230 nan 0.000 0.450 261 E N -0.044 120.131 120.200 -0.041 0.000 2.476 261 E HA 0.148 4.499 4.350 0.001 0.000 0.196 261 E C 1.301 177.885 176.600 -0.026 0.000 1.029 261 E CA 0.647 57.032 56.400 -0.025 0.000 0.896 261 E CB 0.761 30.434 29.700 -0.044 0.000 1.012 261 E HN 0.381 nan 8.360 nan 0.000 0.475 262 G N 1.080 109.860 108.800 -0.034 0.000 2.132 262 G HA2 -0.252 3.708 3.960 0.001 0.000 0.228 262 G HA3 -0.252 3.708 3.960 0.001 0.000 0.228 262 G C 0.188 175.070 174.900 -0.031 0.000 1.000 262 G CA 0.201 45.289 45.100 -0.020 0.000 0.693 262 G HN 0.157 nan 8.290 nan 0.000 0.515 263 V N 1.101 120.974 119.914 -0.069 0.000 2.350 263 V HA 0.418 4.538 4.120 0.001 0.000 0.276 263 V C 0.312 176.376 176.094 -0.051 0.000 1.028 263 V CA -0.371 61.886 62.300 -0.070 0.000 0.860 263 V CB 1.728 33.462 31.823 -0.148 0.000 0.990 263 V HN 0.340 nan 8.190 nan 0.000 0.453 264 D N 4.741 125.125 120.400 -0.027 0.000 2.545 264 D HA 0.238 4.879 4.640 0.001 0.000 0.227 264 D C 1.035 177.327 176.300 -0.014 0.000 1.150 264 D CA 0.153 54.142 54.000 -0.018 0.000 1.046 264 D CB 0.929 41.727 40.800 -0.003 0.000 1.098 264 D HN 0.616 nan 8.370 nan 0.000 0.502 265 A N 2.639 125.446 122.820 -0.022 0.000 2.235 265 A HA 0.462 4.782 4.320 0.001 0.000 0.208 265 A C 1.510 179.112 177.584 0.030 0.000 1.172 265 A CA 0.534 52.569 52.037 -0.003 0.000 0.786 265 A CB -0.681 18.314 19.000 -0.008 0.000 0.804 265 A HN 0.782 nan 8.150 nan 0.000 0.479 266 G N -1.264 107.546 108.800 0.016 0.000 2.598 266 G HA2 -0.265 3.695 3.960 0.001 0.000 0.269 266 G HA3 -0.265 3.695 3.960 0.001 0.000 0.269 266 G C -0.150 174.773 174.900 0.038 0.000 1.289 266 G CA 0.383 45.522 45.100 0.064 0.000 0.926 266 G HN 0.484 nan 8.290 nan 0.000 0.567 267 Y N -0.917 119.466 120.300 0.137 0.000 2.458 267 Y HA 0.569 5.119 4.550 0.001 0.000 0.322 267 Y C 1.475 177.479 175.900 0.173 0.000 1.259 267 Y CA -0.480 57.693 58.100 0.122 0.000 1.302 267 Y CB 0.904 39.420 38.460 0.092 0.000 1.314 267 Y HN 0.721 nan 8.280 nan 0.000 0.509 268 C N 1.359 120.807 119.300 0.247 0.000 2.422 268 C HA 0.522 4.983 4.460 0.001 0.000 0.364 268 C C 0.311 175.204 174.990 -0.162 0.000 1.251 268 C CA -0.613 58.456 59.018 0.084 0.000 2.441 268 C CB 0.636 28.393 27.740 0.027 0.000 2.393 268 C HN 0.726 nan 8.230 nan 0.000 0.606 269 R N 1.525 121.709 120.500 -0.528 0.000 2.297 269 R HA 0.271 4.611 4.340 0.001 0.000 0.308 269 R C -0.374 175.713 176.300 -0.356 0.000 1.029 269 R CA 0.249 55.924 56.100 -0.708 0.000 0.929 269 R CB 0.226 29.729 30.300 -1.330 0.000 1.046 269 R HN 0.725 nan 8.270 nan 0.000 0.461 270 E N 5.975 126.025 120.200 -0.250 0.000 2.324 270 E HA 0.080 4.431 4.350 0.001 0.000 0.271 270 E C -1.668 174.849 176.600 -0.139 0.000 1.028 270 E CA -1.497 54.809 56.400 -0.157 0.000 0.890 270 E CB 1.026 30.660 29.700 -0.111 0.000 1.004 270 E HN 0.563 nan 8.360 nan 0.000 0.431 271 P HA 0.038 nan 4.420 nan 0.000 0.257 271 P C 0.218 177.467 177.300 -0.085 0.000 1.241 271 P CA 0.337 63.391 63.100 -0.078 0.000 0.816 271 P CB 0.463 32.132 31.700 -0.052 0.000 1.150 272 M N -0.053 119.474 119.600 -0.122 0.000 2.245 272 M HA 0.073 4.553 4.480 0.001 0.000 0.330 272 M C 0.338 176.595 176.300 -0.072 0.000 1.098 272 M CA 0.760 55.991 55.300 -0.116 0.000 1.172 272 M CB 0.099 32.589 32.600 -0.184 0.000 1.467 272 M HN -0.223 nan 8.290 nan 0.000 0.454 273 T N 1.613 116.146 114.554 -0.036 0.000 2.817 273 T HA 0.052 4.402 4.350 0.001 0.000 0.295 273 T C 1.256 175.967 174.700 0.019 0.000 0.958 273 T CA -0.152 61.946 62.100 -0.003 0.000 1.157 273 T CB 0.384 69.260 68.868 0.014 0.000 0.898 273 T HN 0.842 nan 8.240 nan 0.000 0.536 274 S N 3.040 118.763 115.700 0.039 0.000 2.414 274 S HA 0.071 4.542 4.470 0.001 0.000 0.227 274 S C 0.706 175.436 174.600 0.218 0.000 1.022 274 S CA 0.257 58.522 58.200 0.108 0.000 0.958 274 S CB 0.132 63.376 63.200 0.073 0.000 0.797 274 S HN 0.594 nan 8.310 nan 0.000 0.493 275 K N 1.160 121.663 120.400 0.172 0.000 2.221 275 K HA 0.675 4.995 4.320 0.001 0.000 0.258 275 K C -0.681 175.954 176.600 0.058 0.000 0.944 275 K CA -0.684 55.685 56.287 0.137 0.000 0.823 275 K CB 1.721 34.332 32.500 0.185 0.000 1.113 275 K HN 0.262 nan 8.250 nan 0.000 0.431 276 A N 2.139 124.968 122.820 0.016 0.000 2.407 276 A HA 0.229 4.549 4.320 0.001 0.000 0.248 276 A C 0.227 177.821 177.584 0.017 0.000 1.082 276 A CA -0.241 51.805 52.037 0.016 0.000 0.785 276 A CB 0.129 19.129 19.000 -0.000 0.000 1.020 276 A HN 0.842 nan 8.150 nan 0.000 0.489 277 T N -0.819 113.747 114.554 0.021 0.000 2.816 277 T HA 0.497 4.848 4.350 0.001 0.000 0.282 277 T C 1.389 176.098 174.700 0.014 0.000 0.993 277 T CA -0.042 62.070 62.100 0.020 0.000 0.994 277 T CB 1.068 69.949 68.868 0.021 0.000 1.025 277 T HN 1.241 nan 8.240 nan 0.000 0.529 278 A N 0.689 123.516 122.820 0.013 0.000 1.892 278 A HA -0.161 4.159 4.320 0.001 0.000 0.218 278 A C 2.301 179.892 177.584 0.012 0.000 1.188 278 A CA 2.109 54.152 52.037 0.010 0.000 0.631 278 A CB -1.258 17.748 19.000 0.010 0.000 0.822 278 A HN 1.078 nan 8.150 nan 0.000 0.447 279 E N -0.352 119.856 120.200 0.015 0.000 2.153 279 E HA -0.280 4.070 4.350 0.001 0.000 0.194 279 E C 1.971 178.583 176.600 0.020 0.000 0.988 279 E CA 1.435 57.845 56.400 0.017 0.000 0.811 279 E CB -0.340 29.370 29.700 0.017 0.000 0.746 279 E HN 0.761 nan 8.360 nan 0.000 0.466 280 Q N 0.322 120.135 119.800 0.021 0.000 2.119 280 Q HA -0.093 4.247 4.340 0.001 0.000 0.201 280 Q C 2.389 178.401 176.000 0.021 0.000 0.972 280 Q CA 1.520 57.337 55.803 0.025 0.000 0.847 280 Q CB 0.162 28.917 28.738 0.027 0.000 0.903 280 Q HN 0.222 nan 8.270 nan 0.000 0.433 281 V N 0.793 120.715 119.914 0.013 0.000 2.295 281 V HA -0.282 3.838 4.120 0.001 0.000 0.246 281 V C 2.241 178.341 176.094 0.011 0.000 1.049 281 V CA 1.842 64.146 62.300 0.007 0.000 1.024 281 V CB -0.901 30.921 31.823 -0.001 0.000 0.648 281 V HN 0.403 nan 8.190 nan 0.000 0.447 282 A N -0.284 122.543 122.820 0.012 0.000 1.908 282 A HA -0.297 4.023 4.320 0.001 0.000 0.218 282 A C 2.314 179.909 177.584 0.019 0.000 1.181 282 A CA 2.348 54.392 52.037 0.013 0.000 0.627 282 A CB -0.508 18.499 19.000 0.012 0.000 0.818 282 A HN 0.525 nan 8.150 nan 0.000 0.445 283 K N -0.465 119.950 120.400 0.025 0.000 2.097 283 K HA -0.036 4.284 4.320 0.001 0.000 0.206 283 K C 2.103 178.730 176.600 0.045 0.000 1.049 283 K CA 1.134 57.443 56.287 0.036 0.000 0.933 283 K CB -0.301 32.223 32.500 0.041 0.000 0.717 283 K HN 0.386 nan 8.250 nan 0.000 0.442 284 A N 1.467 124.310 122.820 0.038 0.000 1.898 284 A HA -0.198 4.122 4.320 0.001 0.000 0.216 284 A C 2.018 179.626 177.584 0.039 0.000 1.181 284 A CA 1.743 53.805 52.037 0.042 0.000 0.620 284 A CB -0.496 18.521 19.000 0.029 0.000 0.819 284 A HN 0.362 nan 8.150 nan 0.000 0.442 285 K N -0.482 119.933 120.400 0.024 0.000 2.063 285 K HA -0.249 4.071 4.320 0.001 0.000 0.208 285 K C 1.700 178.309 176.600 0.015 0.000 1.048 285 K CA 1.883 58.179 56.287 0.017 0.000 0.928 285 K CB -0.259 32.246 32.500 0.008 0.000 0.713 285 K HN 0.370 nan 8.250 nan 0.000 0.442 286 D N 0.695 121.105 120.400 0.017 0.000 2.117 286 D HA -0.140 4.500 4.640 0.001 0.000 0.197 286 D C 2.019 178.325 176.300 0.011 0.000 0.987 286 D CA 1.043 55.046 54.000 0.005 0.000 0.829 286 D CB -0.042 40.767 40.800 0.015 0.000 0.961 286 D HN 0.242 nan 8.370 nan 0.000 0.460 287 L N 0.193 121.466 121.223 0.083 0.000 2.046 287 L HA -0.153 4.187 4.340 0.001 0.000 0.208 287 L C 2.628 179.595 176.870 0.161 0.000 1.077 287 L CA 1.198 56.159 54.840 0.201 0.000 0.747 287 L CB -0.509 41.679 42.059 0.216 0.000 0.896 287 L HN 0.077 nan 8.230 nan 0.000 0.432 288 K N 0.525 120.980 120.400 0.092 0.000 2.032 288 K HA -0.232 4.089 4.320 0.001 0.000 0.209 288 K C 2.130 178.745 176.600 0.024 0.000 1.048 288 K CA 1.582 57.912 56.287 0.072 0.000 0.927 288 K CB -0.113 32.413 32.500 0.043 0.000 0.712 288 K HN 0.268 nan 8.250 nan 0.000 0.441 289 A N 1.568 124.376 122.820 -0.021 0.000 1.877 289 A HA -0.179 4.141 4.320 0.001 0.000 0.216 289 A C 1.935 179.429 177.584 -0.151 0.000 1.186 289 A CA 1.828 53.827 52.037 -0.065 0.000 0.620 289 A CB -0.369 18.593 19.000 -0.064 0.000 0.822 289 A HN 0.358 nan 8.150 nan 0.000 0.443 290 K N -2.039 118.178 120.400 -0.305 0.000 2.155 290 K HA 0.004 4.324 4.320 0.001 0.000 0.203 290 K C 0.764 176.904 176.600 -0.767 0.000 1.052 290 K CA 1.372 57.263 56.287 -0.660 0.000 0.948 290 K CB -0.099 31.758 32.500 -1.072 0.000 0.728 290 K HN 0.572 nan 8.250 nan 0.000 0.448 291 F N -1.030 118.937 119.950 0.029 0.000 2.834 291 F HA 0.235 4.762 4.527 0.000 0.000 0.332 291 F C 0.876 176.699 175.800 0.039 0.000 1.056 291 F CA -0.176 57.845 58.000 0.036 0.000 1.178 291 F CB 0.567 39.592 39.000 0.041 0.000 1.037 291 F HN -0.225 nan 8.300 nan 0.000 0.580 292 L N -0.681 120.647 121.223 0.176 0.000 3.218 292 L HA 0.363 4.704 4.340 0.001 0.000 0.279 292 L C 0.255 177.173 176.870 0.081 0.000 1.287 292 L CA 0.110 55.030 54.840 0.133 0.000 1.024 292 L CB 0.378 42.519 42.059 0.136 0.000 1.409 292 L HN -0.081 nan 8.230 nan 0.000 0.580 293 S N 0.000 115.733 115.700 0.054 0.000 2.498 293 S HA 0.000 4.470 4.470 0.001 0.000 0.327 293 S CA 0.000 58.218 58.200 0.030 0.000 1.107 293 S CB 0.000 63.201 63.200 0.001 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517