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 3dxj_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQA A 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 0.091 121.305 121.223 -0.014 0.000 2.919 2 L HA 0.231 4.571 4.340 -0.000 0.000 0.169 2 L C 1.348 178.209 176.870 -0.015 0.000 1.228 2 L CA 1.158 55.990 54.840 -0.013 0.000 0.862 2 L CB -0.071 41.981 42.059 -0.012 0.000 1.313 2 L HN 0.223 nan 8.230 nan 0.000 0.526 3 D N -2.454 117.934 120.400 -0.019 0.000 2.412 3 D HA 0.004 4.644 4.640 -0.000 0.000 0.298 3 D C 1.009 177.290 176.300 -0.032 0.000 1.136 3 D CA 0.123 54.109 54.000 -0.022 0.000 0.988 3 D CB 0.240 41.029 40.800 -0.018 0.000 1.712 3 D HN 0.025 nan 8.370 nan 0.000 0.503 4 S N 0.555 116.234 115.700 -0.035 0.000 2.573 4 S HA 0.062 4.532 4.470 -0.000 0.000 0.277 4 S C 0.313 174.881 174.600 -0.054 0.000 1.346 4 S CA -0.339 57.830 58.200 -0.051 0.000 1.034 4 S CB 0.347 63.518 63.200 -0.048 0.000 0.879 4 S HN 0.033 nan 8.310 nan 0.000 0.528 5 K N 3.425 123.781 120.400 -0.074 0.000 2.160 5 K HA -0.019 4.301 4.320 -0.000 0.000 0.263 5 K C 0.620 177.190 176.600 -0.051 0.000 1.120 5 K CA -0.129 56.118 56.287 -0.068 0.000 1.115 5 K CB -0.218 32.226 32.500 -0.093 0.000 0.971 5 K HN 0.475 nan 8.250 nan 0.000 0.400 6 L N 2.380 123.581 121.223 -0.037 0.000 2.721 6 L HA -0.102 4.238 4.340 -0.000 0.000 0.241 6 L C -0.272 176.584 176.870 -0.024 0.000 1.168 6 L CA 1.390 56.213 54.840 -0.027 0.000 0.866 6 L CB -0.117 41.929 42.059 -0.021 0.000 0.996 6 L HN 0.224 nan 8.230 nan 0.000 0.451 7 K N 1.207 121.591 120.400 -0.028 0.000 2.473 7 K HA 0.453 4.773 4.320 -0.000 0.000 0.246 7 K C -0.320 176.268 176.600 -0.020 0.000 1.011 7 K CA -0.133 56.143 56.287 -0.019 0.000 0.984 7 K CB 1.116 33.606 32.500 -0.017 0.000 1.250 7 K HN 0.052 nan 8.250 nan 0.000 0.454 8 A N 4.686 127.498 122.820 -0.013 0.000 2.473 8 A HA 0.251 4.571 4.320 -0.000 0.000 0.282 8 A C -1.963 175.629 177.584 0.013 0.000 1.163 8 A CA -0.887 51.145 52.037 -0.008 0.000 0.827 8 A CB -0.663 18.334 19.000 -0.004 0.000 1.098 8 A HN 0.373 nan 8.150 nan 0.000 0.515 9 P HA -0.057 nan 4.420 nan 0.000 0.261 9 P C -0.102 177.247 177.300 0.082 0.000 1.133 9 P CA 0.402 63.528 63.100 0.043 0.000 0.756 9 P CB 0.110 31.840 31.700 0.051 0.000 0.726 10 V N 5.186 125.140 119.914 0.067 0.000 2.557 10 V HA -0.118 4.002 4.120 -0.000 0.000 0.301 10 V C 0.688 176.862 176.094 0.133 0.000 1.026 10 V CA 0.488 62.832 62.300 0.074 0.000 1.137 10 V CB -0.718 31.122 31.823 0.028 0.000 0.917 10 V HN 0.390 nan 8.190 nan 0.000 0.484 11 F N 6.582 126.535 119.950 0.006 0.000 2.509 11 F HA 0.380 4.907 4.527 0.000 0.000 0.344 11 F C 0.944 176.751 175.800 0.012 0.000 1.197 11 F CA -0.959 57.051 58.000 0.017 0.000 1.294 11 F CB -0.123 38.891 39.000 0.022 0.000 1.643 11 F HN 0.639 nan 8.300 nan 0.000 0.596 12 T N 1.100 115.447 114.554 -0.344 0.000 2.913 12 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 12 T C -0.418 173.940 174.700 -0.570 0.000 1.008 12 T CA -0.491 61.381 62.100 -0.381 0.000 1.067 12 T CB 1.844 70.591 68.868 -0.201 0.000 0.996 12 T HN 0.508 nan 8.240 nan 0.000 0.513 13 V N 1.842 121.452 119.914 -0.506 0.000 3.216 13 V HA 0.880 5.000 4.120 -0.000 0.000 0.302 13 V C -2.017 173.816 176.094 -0.436 0.000 1.286 13 V CA -1.279 60.698 62.300 -0.539 0.000 1.048 13 V CB 2.350 33.773 31.823 -0.667 0.000 1.081 13 V HN 1.428 nan 8.190 nan 0.000 0.442 14 R N 1.774 121.959 120.500 -0.526 0.000 2.536 14 R HA 0.793 5.133 4.340 -0.000 0.000 0.269 14 R C -1.302 174.685 176.300 -0.521 0.000 1.113 14 R CA -0.257 55.593 56.100 -0.417 0.000 0.948 14 R CB 1.711 31.838 30.300 -0.289 0.000 1.237 14 R HN 0.911 nan 8.270 nan 0.000 0.441 15 T N -0.089 114.228 114.554 -0.395 0.000 2.840 15 T HA 0.284 4.634 4.350 -0.000 0.000 0.317 15 T C -0.903 173.669 174.700 -0.214 0.000 1.401 15 T CA -0.248 61.628 62.100 -0.373 0.000 1.028 15 T CB 2.446 71.076 68.868 -0.397 0.000 1.317 15 T HN 0.832 nan 8.240 nan 0.000 0.495 16 Q N 1.323 121.026 119.800 -0.160 0.000 2.303 16 Q HA 0.367 4.707 4.340 -0.000 0.000 0.175 16 Q C 0.948 176.921 176.000 -0.046 0.000 0.643 16 Q CA 0.187 55.939 55.803 -0.085 0.000 0.871 16 Q CB 0.412 29.115 28.738 -0.059 0.000 1.206 16 Q HN 0.848 nan 8.270 nan 0.000 0.424 17 G N 0.358 109.145 108.800 -0.021 0.000 2.539 17 G HA2 0.171 4.131 3.960 -0.000 0.000 0.258 17 G HA3 0.171 4.131 3.960 -0.000 0.000 0.258 17 G C 0.059 174.966 174.900 0.011 0.000 1.202 17 G CA -0.313 44.794 45.100 0.011 0.000 0.851 17 G HN 0.260 nan 8.290 nan 0.000 0.556 18 R N -0.083 120.432 120.500 0.026 0.000 2.193 18 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 18 R C 2.071 178.404 176.300 0.055 0.000 1.110 18 R CA 1.431 57.552 56.100 0.034 0.000 0.988 18 R CB 0.141 30.463 30.300 0.037 0.000 0.871 18 R HN 0.720 nan 8.270 nan 0.000 0.458 19 E N -1.157 119.088 120.200 0.074 0.000 2.102 19 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 19 E C -0.048 176.637 176.600 0.142 0.000 0.971 19 E CA 0.501 56.970 56.400 0.115 0.000 0.821 19 E CB 0.132 29.911 29.700 0.132 0.000 0.777 19 E HN 0.077 nan 8.360 nan 0.000 0.460 20 Y N 0.178 120.421 120.300 -0.096 0.000 2.534 20 Y HA 0.577 5.127 4.550 -0.000 0.000 0.329 20 Y C -0.148 175.623 175.900 -0.215 0.000 1.154 20 Y CA -0.688 57.250 58.100 -0.270 0.000 1.192 20 Y CB 2.053 40.260 38.460 -0.423 0.000 1.275 20 Y HN -0.055 nan 8.280 nan 0.000 0.491 21 G N 3.154 111.230 108.800 -1.205 0.000 2.476 21 G HA2 0.348 4.308 3.960 -0.000 0.000 0.309 21 G HA3 0.348 4.308 3.960 -0.000 0.000 0.309 21 G C -2.058 172.332 174.900 -0.850 0.000 1.575 21 G CA -0.948 43.583 45.100 -0.949 0.000 0.913 21 G HN 0.558 nan 8.290 nan 0.000 0.623 22 E N 0.346 120.032 120.200 -0.857 0.000 2.202 22 E HA 0.718 5.068 4.350 -0.000 0.000 0.272 22 E C -1.168 175.180 176.600 -0.421 0.000 0.951 22 E CA -0.591 55.595 56.400 -0.356 0.000 0.813 22 E CB 1.984 31.525 29.700 -0.266 0.000 1.151 22 E HN 0.295 nan 8.360 nan 0.000 0.398 23 F N 0.572 120.457 119.950 -0.107 0.000 2.569 23 F HA 0.453 4.980 4.527 0.000 0.000 0.312 23 F C -0.503 175.284 175.800 -0.021 0.000 1.109 23 F CA -0.943 57.012 58.000 -0.075 0.000 0.919 23 F CB 1.464 40.482 39.000 0.030 0.000 1.211 23 F HN 0.098 nan 8.300 nan 0.000 0.446 24 V N 3.662 123.622 119.914 0.078 0.000 2.823 24 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 24 V C -1.433 174.731 176.094 0.116 0.000 1.072 24 V CA -0.756 61.591 62.300 0.079 0.000 0.937 24 V CB 2.425 34.252 31.823 0.005 0.000 1.013 24 V HN 0.585 nan 8.190 nan 0.000 0.430 25 L N 4.193 125.509 121.223 0.156 0.000 2.516 25 L HA 0.781 5.121 4.340 -0.000 0.000 0.267 25 L C -0.769 176.168 176.870 0.112 0.000 0.957 25 L CA 0.106 55.057 54.840 0.185 0.000 0.860 25 L CB 1.770 43.977 42.059 0.246 0.000 1.265 25 L HN 0.965 nan 8.230 nan 0.000 0.403 26 E N 5.234 125.485 120.200 0.085 0.000 2.416 26 E HA 0.584 4.934 4.350 -0.000 0.000 0.280 26 E C -3.264 173.357 176.600 0.035 0.000 1.055 26 E CA -1.812 54.620 56.400 0.053 0.000 0.825 26 E CB 2.587 32.314 29.700 0.045 0.000 1.312 26 E HN 0.288 nan 8.360 nan 0.000 0.452 27 P HA 0.361 nan 4.420 nan 0.000 0.281 27 P C -0.746 176.545 177.300 -0.015 0.000 1.249 27 P CA -0.523 62.579 63.100 0.004 0.000 0.810 27 P CB 1.174 32.868 31.700 -0.009 0.000 1.008 28 L N 1.492 122.708 121.223 -0.012 0.000 2.381 28 L HA 0.352 4.692 4.340 -0.000 0.000 0.268 28 L C 0.591 177.405 176.870 -0.092 0.000 0.997 28 L CA -1.136 53.677 54.840 -0.045 0.000 0.818 28 L CB 1.839 43.928 42.059 0.050 0.000 1.310 28 L HN 0.247 nan 8.230 nan 0.000 0.416 29 E N 3.101 123.104 120.200 -0.328 0.000 2.585 29 E HA -0.055 4.295 4.350 -0.000 0.000 0.252 29 E C 0.088 176.699 176.600 0.017 0.000 0.981 29 E CA 0.189 56.366 56.400 -0.373 0.000 0.943 29 E CB 0.414 29.487 29.700 -1.046 0.000 0.923 29 E HN 0.372 nan 8.360 nan 0.000 0.486 30 R N 1.539 122.077 120.500 0.064 0.000 2.478 30 R HA -0.205 4.135 4.340 -0.000 0.000 0.277 30 R C 1.114 177.571 176.300 0.261 0.000 0.913 30 R CA 1.382 57.564 56.100 0.136 0.000 1.125 30 R CB -0.161 30.194 30.300 0.092 0.000 0.863 30 R HN 0.787 nan 8.270 nan 0.000 0.426 31 G N 3.954 112.872 108.800 0.197 0.000 2.458 31 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.237 31 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.237 31 G C 0.719 175.706 174.900 0.145 0.000 1.113 31 G CA 0.397 45.590 45.100 0.155 0.000 0.655 31 G HN 0.611 nan 8.290 nan 0.000 0.513 32 F N 2.088 122.039 119.950 0.002 0.000 2.176 32 F HA -0.054 4.473 4.527 -0.000 0.000 0.301 32 F C 2.854 178.630 175.800 -0.040 0.000 1.071 32 F CA 2.141 60.129 58.000 -0.021 0.000 1.289 32 F CB -0.873 38.114 39.000 -0.022 0.000 1.028 32 F HN 0.382 nan 8.300 nan 0.000 0.494 33 G N 0.107 108.995 108.800 0.147 0.000 2.529 33 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 33 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 33 G C 1.792 176.636 174.900 -0.092 0.000 1.177 33 G CA 1.718 46.853 45.100 0.058 0.000 0.773 33 G HN 0.299 nan 8.290 nan 0.000 0.573 34 V N 0.937 120.869 119.914 0.030 0.000 2.295 34 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 34 V C 3.073 179.093 176.094 -0.124 0.000 1.049 34 V CA 2.371 64.696 62.300 0.041 0.000 1.024 34 V CB -1.461 30.437 31.823 0.125 0.000 0.648 34 V HN 0.409 nan 8.190 nan 0.000 0.447 35 T N 0.461 114.914 114.554 -0.169 0.000 2.822 35 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 35 T C 1.699 176.257 174.700 -0.238 0.000 1.064 35 T CA 1.722 63.670 62.100 -0.254 0.000 1.131 35 T CB -0.259 68.314 68.868 -0.493 0.000 0.858 35 T HN 0.232 nan 8.240 nan 0.000 0.483 36 L N 0.040 121.117 121.223 -0.243 0.000 2.356 36 L HA 0.390 4.730 4.340 -0.000 0.000 0.193 36 L C 2.783 179.442 176.870 -0.352 0.000 1.087 36 L CA 1.183 55.883 54.840 -0.233 0.000 0.817 36 L CB -1.392 40.572 42.059 -0.159 0.000 1.035 36 L HN 0.262 nan 8.230 nan 0.000 0.482 37 G N 0.157 108.572 108.800 -0.642 0.000 2.812 37 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.218 37 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.218 37 G C 1.415 175.896 174.900 -0.698 0.000 1.287 37 G CA 1.543 45.900 45.100 -1.239 0.000 0.796 37 G HN 0.418 nan 8.290 nan 0.000 0.649 38 N N 1.624 120.060 118.700 -0.440 0.000 2.055 38 N HA -0.129 4.611 4.740 -0.000 0.000 0.200 38 N C 0.009 175.520 175.510 0.002 0.000 1.037 38 N CA 2.567 55.685 53.050 0.112 0.000 0.881 38 N CB -1.169 37.412 38.487 0.156 0.000 1.075 38 N HN 0.223 nan 8.380 nan 0.000 0.470 39 P HA -0.221 nan 4.420 nan 0.000 0.219 39 P C 1.509 178.782 177.300 -0.046 0.000 1.159 39 P CA 1.762 64.826 63.100 -0.060 0.000 0.944 39 P CB -0.191 31.451 31.700 -0.096 0.000 0.792 40 L N -1.247 119.930 121.223 -0.077 0.000 1.933 40 L HA -0.257 4.083 4.340 -0.000 0.000 0.220 40 L C 2.775 179.639 176.870 -0.010 0.000 1.078 40 L CA 2.053 56.858 54.840 -0.059 0.000 0.773 40 L CB -1.223 40.776 42.059 -0.100 0.000 0.890 40 L HN -0.107 nan 8.230 nan 0.000 0.434 41 R N 0.295 120.809 120.500 0.024 0.000 2.224 41 R HA -0.298 4.042 4.340 -0.000 0.000 0.255 41 R C 2.445 178.786 176.300 0.068 0.000 1.130 41 R CA 2.302 58.459 56.100 0.094 0.000 0.957 41 R CB -0.338 30.086 30.300 0.208 0.000 0.907 41 R HN 0.337 nan 8.270 nan 0.000 0.446 42 R N 0.204 120.736 120.500 0.054 0.000 2.148 42 R HA -0.205 4.135 4.340 -0.000 0.000 0.230 42 R C 2.527 178.847 176.300 0.032 0.000 1.120 42 R CA 2.338 58.462 56.100 0.039 0.000 0.902 42 R CB -0.977 29.336 30.300 0.021 0.000 0.839 42 R HN 0.354 nan 8.270 nan 0.000 0.431 43 I N 1.387 121.969 120.570 0.020 0.000 2.093 43 I HA -0.413 3.757 4.170 -0.000 0.000 0.239 43 I C 2.652 178.788 176.117 0.032 0.000 1.026 43 I CA 1.802 63.116 61.300 0.024 0.000 1.295 43 I CB -0.782 37.227 38.000 0.015 0.000 1.007 43 I HN 0.186 nan 8.210 nan 0.000 0.401 44 L N 0.229 121.468 121.223 0.027 0.000 1.991 44 L HA -0.288 4.052 4.340 -0.000 0.000 0.221 44 L C 2.518 179.419 176.870 0.051 0.000 1.079 44 L CA 1.771 56.632 54.840 0.034 0.000 0.778 44 L CB -0.821 41.259 42.059 0.036 0.000 0.893 44 L HN 0.321 nan 8.230 nan 0.000 0.437 45 L N -0.891 120.366 121.223 0.056 0.000 2.450 45 L HA -0.134 4.206 4.340 -0.000 0.000 0.224 45 L C 2.152 179.053 176.870 0.053 0.000 1.149 45 L CA 0.953 55.827 54.840 0.056 0.000 0.816 45 L CB -0.636 41.454 42.059 0.051 0.000 0.932 45 L HN 0.466 nan 8.230 nan 0.000 0.449 46 S N -2.773 112.958 115.700 0.052 0.000 3.386 46 S HA 0.039 4.509 4.470 -0.000 0.000 0.181 46 S C 1.581 176.218 174.600 0.061 0.000 0.763 46 S CA 0.232 58.467 58.200 0.058 0.000 0.847 46 S CB -0.161 63.070 63.200 0.052 0.000 0.980 46 S HN 0.106 nan 8.310 nan 0.000 0.676 47 S N 2.306 118.038 115.700 0.054 0.000 2.571 47 S HA 0.167 4.637 4.470 -0.000 0.000 0.245 47 S C 0.486 175.108 174.600 0.037 0.000 0.976 47 S CA 0.371 58.601 58.200 0.049 0.000 0.954 47 S CB -0.723 62.512 63.200 0.058 0.000 0.756 47 S HN 0.412 nan 8.310 nan 0.000 0.535 48 I N 2.813 123.408 120.570 0.040 0.000 2.441 48 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 48 I C -2.287 173.849 176.117 0.031 0.000 1.049 48 I CA -3.088 58.231 61.300 0.032 0.000 1.381 48 I CB -0.034 37.988 38.000 0.036 0.000 1.409 48 I HN -0.108 nan 8.210 nan 0.000 0.523 49 P HA 0.365 nan 4.420 nan 0.000 0.272 49 P C 0.103 177.412 177.300 0.014 0.000 1.230 49 P CA -0.059 63.031 63.100 -0.016 0.000 0.788 49 P CB 0.873 32.554 31.700 -0.033 0.000 0.949 50 G N -0.291 108.521 108.800 0.019 0.000 2.650 50 G HA2 0.651 4.611 3.960 -0.000 0.000 0.310 50 G HA3 0.651 4.611 3.960 -0.000 0.000 0.310 50 G C -1.422 173.542 174.900 0.107 0.000 1.270 50 G CA -0.465 44.680 45.100 0.075 0.000 0.810 50 G HN 0.571 nan 8.290 nan 0.000 0.493 51 T N -2.862 111.755 114.554 0.104 0.000 2.901 51 T HA 0.945 5.295 4.350 -0.000 0.000 0.293 51 T C -0.364 174.349 174.700 0.023 0.000 1.084 51 T CA -0.065 62.055 62.100 0.033 0.000 1.008 51 T CB 1.884 70.532 68.868 -0.366 0.000 1.170 51 T HN 2.342 nan 8.240 nan 0.000 0.509 52 A N 0.581 123.363 122.820 -0.063 0.000 2.583 52 A HA 0.597 4.917 4.320 -0.000 0.000 0.292 52 A C -1.018 176.464 177.584 -0.170 0.000 1.045 52 A CA -0.893 50.977 52.037 -0.277 0.000 0.672 52 A CB 0.831 19.332 19.000 -0.831 0.000 1.283 52 A HN 1.036 nan 8.150 nan 0.000 0.419 53 V N 2.462 122.284 119.914 -0.152 0.000 2.421 53 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 53 V C 1.467 177.529 176.094 -0.054 0.000 1.031 53 V CA 1.105 63.364 62.300 -0.069 0.000 1.032 53 V CB 0.112 31.909 31.823 -0.043 0.000 1.009 53 V HN 1.031 nan 8.190 nan 0.000 0.477 54 T N 3.449 118.002 114.554 -0.001 0.000 2.732 54 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 54 T C 0.804 175.568 174.700 0.106 0.000 1.040 54 T CA 1.488 63.600 62.100 0.020 0.000 1.145 54 T CB 0.089 68.984 68.868 0.046 0.000 0.866 54 T HN 0.845 nan 8.240 nan 0.000 0.427 55 S N -1.178 114.582 115.700 0.099 0.000 2.703 55 S HA 0.689 5.159 4.470 -0.000 0.000 0.273 55 S C -1.606 173.056 174.600 0.104 0.000 1.178 55 S CA -1.007 57.261 58.200 0.113 0.000 0.838 55 S CB 1.938 65.220 63.200 0.137 0.000 1.178 55 S HN 0.047 nan 8.310 nan 0.000 0.494 56 V N 0.974 120.953 119.914 0.110 0.000 3.120 56 V HA 0.714 4.834 4.120 -0.000 0.000 0.303 56 V C -1.863 174.327 176.094 0.160 0.000 1.238 56 V CA -0.678 61.696 62.300 0.124 0.000 1.008 56 V CB 1.992 33.863 31.823 0.081 0.000 1.064 56 V HN 1.055 nan 8.190 nan 0.000 0.434 57 Y N 3.256 123.581 120.300 0.041 0.000 2.524 57 Y HA 0.858 5.408 4.550 -0.000 0.000 0.347 57 Y C -1.246 174.664 175.900 0.017 0.000 1.005 57 Y CA -0.910 57.206 58.100 0.027 0.000 1.025 57 Y CB 1.878 40.355 38.460 0.029 0.000 1.275 57 Y HN 0.573 nan 8.280 nan 0.000 0.460 58 I N 4.592 124.532 120.570 -1.051 0.000 2.722 58 I HA 0.225 4.395 4.170 -0.000 0.000 0.295 58 I C 0.440 176.011 176.117 -0.910 0.000 1.161 58 I CA -0.888 59.977 61.300 -0.725 0.000 1.032 58 I CB 2.251 40.044 38.000 -0.346 0.000 1.244 58 I HN 0.769 nan 8.210 nan 0.000 0.421 59 E N 3.256 123.198 120.200 -0.430 0.000 2.144 59 E HA -0.272 4.078 4.350 -0.000 0.000 0.243 59 E C 0.447 176.935 176.600 -0.186 0.000 1.043 59 E CA 2.248 58.537 56.400 -0.186 0.000 0.952 59 E CB 0.068 29.727 29.700 -0.069 0.000 0.849 59 E HN 0.567 nan 8.360 nan 0.000 0.522 60 D N 0.178 120.489 120.400 -0.149 0.000 2.894 60 D HA 0.117 4.757 4.640 -0.000 0.000 0.248 60 D C -0.273 175.946 176.300 -0.135 0.000 1.291 60 D CA 0.154 54.090 54.000 -0.108 0.000 0.840 60 D CB 0.007 40.769 40.800 -0.064 0.000 1.044 60 D HN 0.123 nan 8.370 nan 0.000 0.484 61 V N -2.669 117.125 119.914 -0.200 0.000 3.096 61 V HA 0.565 4.685 4.120 -0.000 0.000 0.319 61 V C 0.673 176.656 176.094 -0.185 0.000 1.103 61 V CA -0.791 61.393 62.300 -0.193 0.000 1.016 61 V CB 2.271 33.977 31.823 -0.197 0.000 1.090 61 V HN -0.035 nan 8.190 nan 0.000 0.449 62 L N -0.383 120.693 121.223 -0.245 0.000 2.664 62 L HA 0.427 4.767 4.340 -0.000 0.000 0.198 62 L C 0.309 177.111 176.870 -0.112 0.000 1.057 62 L CA 0.095 54.812 54.840 -0.204 0.000 0.871 62 L CB 0.120 42.000 42.059 -0.299 0.000 1.364 62 L HN 0.970 nan 8.230 nan 0.000 0.483 63 H N -1.951 117.167 119.070 0.082 0.000 2.731 63 H HA 0.264 4.820 4.556 -0.000 0.000 0.368 63 H C 0.306 175.687 175.328 0.089 0.000 1.168 63 H CA -0.953 55.181 56.048 0.143 0.000 1.181 63 H CB 0.654 30.570 29.762 0.258 0.000 1.743 63 H HN 0.130 nan 8.280 nan 0.000 0.547 64 E N 0.623 120.933 120.200 0.182 0.000 2.331 64 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 64 E C -0.242 176.203 176.600 -0.259 0.000 1.008 64 E CA 0.998 57.299 56.400 -0.166 0.000 0.843 64 E CB -0.245 29.193 29.700 -0.438 0.000 0.761 64 E HN 0.551 nan 8.360 nan 0.000 0.507 65 F N 1.291 121.359 119.950 0.197 0.000 2.777 65 F HA 0.321 4.848 4.527 -0.000 0.000 0.291 65 F C 0.354 176.293 175.800 0.233 0.000 1.187 65 F CA -0.470 57.589 58.000 0.098 0.000 1.406 65 F CB 0.176 39.104 39.000 -0.120 0.000 0.982 65 F HN -0.156 nan 8.300 nan 0.000 0.509 66 S N -0.484 115.440 115.700 0.374 0.000 2.707 66 S HA 0.606 5.076 4.470 -0.000 0.000 0.276 66 S C 0.209 174.867 174.600 0.097 0.000 1.179 66 S CA -0.546 57.786 58.200 0.219 0.000 0.992 66 S CB 1.799 65.011 63.200 0.019 0.000 1.030 66 S HN 0.224 nan 8.310 nan 0.000 0.554 67 T N 0.687 115.274 114.554 0.055 0.000 2.993 67 T HA 0.608 4.958 4.350 -0.000 0.000 0.312 67 T C -1.361 173.340 174.700 0.001 0.000 1.115 67 T CA -0.574 61.541 62.100 0.026 0.000 1.027 67 T CB 0.286 69.177 68.868 0.038 0.000 1.116 67 T HN 0.428 nan 8.240 nan 0.000 0.464 68 I N 6.225 126.788 120.570 -0.012 0.000 2.460 68 I HA 0.469 4.639 4.170 -0.000 0.000 0.298 68 I C -1.859 174.250 176.117 -0.014 0.000 0.989 68 I CA -2.596 58.690 61.300 -0.022 0.000 1.173 68 I CB 2.279 40.257 38.000 -0.038 0.000 1.338 68 I HN 0.484 nan 8.210 nan 0.000 0.456 69 P HA 0.093 nan 4.420 nan 0.000 0.274 69 P C 0.625 177.919 177.300 -0.010 0.000 1.231 69 P CA 0.121 63.215 63.100 -0.009 0.000 0.790 69 P CB 0.889 32.584 31.700 -0.009 0.000 0.951 70 G N 0.568 109.365 108.800 -0.005 0.000 2.200 70 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.267 70 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.267 70 G C -0.084 174.813 174.900 -0.005 0.000 0.993 70 G CA 0.319 45.416 45.100 -0.005 0.000 0.701 70 G HN 0.551 nan 8.290 nan 0.000 0.524 71 V N 0.117 120.027 119.914 -0.006 0.000 2.443 71 V HA 0.387 4.507 4.120 -0.000 0.000 0.293 71 V C 1.274 177.369 176.094 0.002 0.000 1.021 71 V CA -0.068 62.229 62.300 -0.006 0.000 0.848 71 V CB 1.525 33.337 31.823 -0.019 0.000 0.998 71 V HN 0.358 nan 8.190 nan 0.000 0.424 72 K N 2.961 123.369 120.400 0.012 0.000 1.969 72 K HA -0.125 4.195 4.320 -0.000 0.000 0.216 72 K C 0.620 177.230 176.600 0.016 0.000 1.048 72 K CA 1.437 57.735 56.287 0.019 0.000 0.948 72 K CB 0.053 32.574 32.500 0.035 0.000 0.726 72 K HN 0.749 nan 8.250 nan 0.000 0.442 73 E N 1.625 121.835 120.200 0.016 0.000 2.636 73 E HA -0.163 4.187 4.350 -0.000 0.000 0.278 73 E C -0.245 176.352 176.600 -0.005 0.000 1.064 73 E CA 0.859 57.261 56.400 0.003 0.000 1.011 73 E CB 0.160 29.847 29.700 -0.022 0.000 1.029 73 E HN 0.275 nan 8.360 nan 0.000 0.463 74 D N 1.021 121.416 120.400 -0.009 0.000 2.217 74 D HA 0.111 4.751 4.640 -0.000 0.000 0.243 74 D C 0.859 177.141 176.300 -0.030 0.000 1.054 74 D CA -0.575 53.418 54.000 -0.010 0.000 0.838 74 D CB 1.441 42.239 40.800 -0.004 0.000 1.162 74 D HN 0.146 nan 8.370 nan 0.000 0.472 75 V N 3.742 123.636 119.914 -0.033 0.000 2.226 75 V HA -0.344 3.776 4.120 -0.000 0.000 0.254 75 V C 2.514 178.562 176.094 -0.076 0.000 1.065 75 V CA 2.236 64.503 62.300 -0.054 0.000 1.039 75 V CB -0.694 31.099 31.823 -0.050 0.000 0.653 75 V HN 0.628 nan 8.190 nan 0.000 0.450 76 V N -0.434 119.417 119.914 -0.104 0.000 2.252 76 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 76 V C 2.398 178.447 176.094 -0.075 0.000 1.056 76 V CA 2.579 64.800 62.300 -0.131 0.000 1.022 76 V CB -0.811 30.917 31.823 -0.159 0.000 0.641 76 V HN 0.714 nan 8.190 nan 0.000 0.445 77 E N 0.185 120.356 120.200 -0.049 0.000 2.065 77 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 77 E C 2.107 178.688 176.600 -0.033 0.000 1.016 77 E CA 2.280 58.663 56.400 -0.029 0.000 0.818 77 E CB -0.285 29.407 29.700 -0.014 0.000 0.749 77 E HN 0.633 nan 8.360 nan 0.000 0.453 78 I N 0.777 121.322 120.570 -0.042 0.000 2.151 78 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 78 I C 2.416 178.513 176.117 -0.034 0.000 1.080 78 I CA 1.291 62.562 61.300 -0.047 0.000 1.339 78 I CB -0.472 37.496 38.000 -0.054 0.000 1.039 78 I HN 0.238 nan 8.210 nan 0.000 0.409 79 I N 0.740 121.287 120.570 -0.037 0.000 2.127 79 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 79 I C 2.491 178.596 176.117 -0.020 0.000 1.075 79 I CA 1.582 62.866 61.300 -0.027 0.000 1.334 79 I CB -0.606 37.366 38.000 -0.047 0.000 1.040 79 I HN 0.202 nan 8.210 nan 0.000 0.405 80 L N 0.506 121.713 121.223 -0.026 0.000 2.081 80 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 80 L C 2.097 178.959 176.870 -0.013 0.000 1.080 80 L CA 1.839 56.668 54.840 -0.018 0.000 0.754 80 L CB -1.170 40.879 42.059 -0.018 0.000 0.893 80 L HN 0.411 nan 8.230 nan 0.000 0.433 81 N N 0.160 118.852 118.700 -0.014 0.000 2.289 81 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 81 N C 1.903 177.413 175.510 -0.001 0.000 1.016 81 N CA 0.726 53.771 53.050 -0.009 0.000 0.872 81 N CB -0.028 38.441 38.487 -0.029 0.000 0.973 81 N HN 0.362 nan 8.380 nan 0.000 0.433 82 L N 1.123 122.347 121.223 0.002 0.000 2.240 82 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 82 L C 1.856 178.713 176.870 -0.021 0.000 1.106 82 L CA 0.822 55.666 54.840 0.006 0.000 0.793 82 L CB -0.278 41.794 42.059 0.023 0.000 0.927 82 L HN 0.109 nan 8.230 nan 0.000 0.446 83 K N 0.112 120.497 120.400 -0.025 0.000 2.360 83 K HA -0.146 4.174 4.320 -0.000 0.000 0.201 83 K C 1.644 178.218 176.600 -0.044 0.000 1.046 83 K CA 0.817 57.079 56.287 -0.042 0.000 0.945 83 K CB 0.015 32.497 32.500 -0.030 0.000 0.750 83 K HN 0.288 nan 8.250 nan 0.000 0.464 84 E N 0.713 120.897 120.200 -0.026 0.000 2.230 84 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 84 E C 0.521 177.109 176.600 -0.019 0.000 0.987 84 E CA 0.034 56.424 56.400 -0.017 0.000 0.841 84 E CB -0.320 29.380 29.700 -0.001 0.000 0.783 84 E HN 0.090 nan 8.360 nan 0.000 0.481 85 L N 2.102 123.309 121.223 -0.026 0.000 2.615 85 L HA 0.012 4.352 4.340 -0.000 0.000 0.271 85 L C -0.307 176.529 176.870 -0.056 0.000 1.183 85 L CA 0.144 54.961 54.840 -0.038 0.000 0.933 85 L CB 0.323 42.345 42.059 -0.062 0.000 1.199 85 L HN -0.201 nan 8.230 nan 0.000 0.487 86 V N 7.364 127.253 119.914 -0.041 0.000 2.459 86 V HA 0.809 4.929 4.120 -0.000 0.000 0.295 86 V C -0.560 175.506 176.094 -0.047 0.000 1.029 86 V CA 0.136 62.410 62.300 -0.043 0.000 0.874 86 V CB 1.857 33.670 31.823 -0.016 0.000 0.985 86 V HN 0.830 nan 8.190 nan 0.000 0.438 87 V N 4.699 124.571 119.914 -0.070 0.000 3.181 87 V HA 0.777 4.897 4.120 -0.000 0.000 0.308 87 V C -1.009 175.042 176.094 -0.072 0.000 1.214 87 V CA -1.065 61.203 62.300 -0.054 0.000 1.053 87 V CB 2.203 33.994 31.823 -0.053 0.000 1.069 87 V HN 1.041 nan 8.190 nan 0.000 0.441 88 R N 1.681 122.182 120.500 0.002 0.000 2.621 88 R HA 0.559 4.899 4.340 -0.000 0.000 0.292 88 R C -1.982 174.447 176.300 0.215 0.000 0.969 88 R CA -0.677 55.438 56.100 0.026 0.000 0.887 88 R CB 1.790 32.116 30.300 0.043 0.000 1.180 88 R HN 0.708 nan 8.270 nan 0.000 0.450 89 F N 5.807 125.764 119.950 0.012 0.000 2.375 89 F HA 0.225 4.752 4.527 -0.000 0.000 0.362 89 F C 1.452 177.258 175.800 0.009 0.000 1.129 89 F CA -1.037 56.968 58.000 0.009 0.000 1.154 89 F CB 0.670 39.676 39.000 0.010 0.000 1.205 89 F HN 0.509 nan 8.300 nan 0.000 0.513 90 L N 1.851 123.182 121.223 0.180 0.000 2.012 90 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 90 L C 1.442 178.361 176.870 0.082 0.000 1.073 90 L CA 1.129 56.029 54.840 0.100 0.000 0.748 90 L CB -0.246 41.850 42.059 0.062 0.000 0.891 90 L HN 0.509 nan 8.230 nan 0.000 0.431 91 N N 0.554 119.289 118.700 0.058 0.000 2.422 91 N HA 0.075 4.815 4.740 -0.000 0.000 0.264 91 N C -2.080 173.465 175.510 0.058 0.000 1.063 91 N CA -1.368 51.700 53.050 0.030 0.000 0.959 91 N CB 1.947 40.423 38.487 -0.018 0.000 1.087 91 N HN -0.159 nan 8.380 nan 0.000 0.483 92 P HA 0.004 nan 4.420 nan 0.000 0.228 92 P C 0.489 177.821 177.300 0.054 0.000 1.151 92 P CA 0.853 63.998 63.100 0.075 0.000 0.770 92 P CB 0.279 32.008 31.700 0.049 0.000 0.786 93 S N -1.218 114.491 115.700 0.015 0.000 2.603 93 S HA 0.084 4.554 4.470 -0.000 0.000 0.220 93 S C 0.705 175.280 174.600 -0.043 0.000 0.967 93 S CA 0.023 58.217 58.200 -0.009 0.000 0.920 93 S CB -0.383 62.804 63.200 -0.021 0.000 0.773 93 S HN 0.159 nan 8.310 nan 0.000 0.529 94 L N 2.005 123.183 121.223 -0.075 0.000 2.312 94 L HA 0.273 4.613 4.340 -0.000 0.000 0.281 94 L C 0.796 177.632 176.870 -0.057 0.000 1.070 94 L CA -0.235 54.451 54.840 -0.256 0.000 0.805 94 L CB 1.242 42.872 42.059 -0.715 0.000 1.174 94 L HN 0.060 nan 8.230 nan 0.000 0.434 95 Q N 1.404 121.182 119.800 -0.037 0.000 2.471 95 Q HA 0.215 4.555 4.340 -0.000 0.000 0.259 95 Q C 0.291 176.455 176.000 0.274 0.000 0.850 95 Q CA 0.377 56.287 55.803 0.177 0.000 0.981 95 Q CB 1.265 30.046 28.738 0.072 0.000 1.180 95 Q HN 0.677 nan 8.270 nan 0.000 0.571 96 T N -0.580 114.031 114.554 0.095 0.000 2.841 96 T HA 0.721 5.071 4.350 -0.000 0.000 0.296 96 T C -1.867 172.845 174.700 0.020 0.000 1.166 96 T CA -0.621 61.562 62.100 0.139 0.000 1.007 96 T CB 1.809 70.730 68.868 0.089 0.000 1.253 96 T HN -0.035 nan 8.240 nan 0.000 0.511 97 V N 1.686 121.647 119.914 0.078 0.000 2.946 97 V HA 0.544 4.664 4.120 -0.000 0.000 0.258 97 V C -1.434 174.699 176.094 0.065 0.000 1.726 97 V CA -0.454 61.860 62.300 0.024 0.000 0.940 97 V CB 2.010 33.806 31.823 -0.045 0.000 1.309 97 V HN 1.095 nan 8.190 nan 0.000 0.458 98 T N 7.394 121.980 114.554 0.052 0.000 2.794 98 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 98 T C -0.367 174.390 174.700 0.094 0.000 0.987 98 T CA -0.346 61.801 62.100 0.078 0.000 0.993 98 T CB 1.135 70.050 68.868 0.078 0.000 0.939 98 T HN 0.605 nan 8.240 nan 0.000 0.449 99 L N 3.980 125.278 121.223 0.126 0.000 2.262 99 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 99 L C 0.199 177.324 176.870 0.425 0.000 1.035 99 L CA -0.705 54.264 54.840 0.215 0.000 0.820 99 L CB 0.896 42.920 42.059 -0.057 0.000 1.204 99 L HN 0.440 nan 8.230 nan 0.000 0.424 100 L N 3.989 125.386 121.223 0.289 0.000 2.475 100 L HA 0.515 4.855 4.340 -0.000 0.000 0.253 100 L C -0.634 176.314 176.870 0.129 0.000 1.198 100 L CA -0.327 54.628 54.840 0.192 0.000 0.814 100 L CB 1.612 43.737 42.059 0.110 0.000 1.134 100 L HN 0.505 nan 8.230 nan 0.000 0.478 101 L N 2.035 123.243 121.223 -0.025 0.000 3.077 101 L HA 0.358 4.698 4.340 -0.000 0.000 0.254 101 L C -1.969 174.818 176.870 -0.139 0.000 0.959 101 L CA -0.468 54.259 54.840 -0.188 0.000 1.030 101 L CB 1.535 43.224 42.059 -0.617 0.000 1.679 101 L HN 0.544 nan 8.230 nan 0.000 0.468 102 K N 3.714 124.044 120.400 -0.117 0.000 2.525 102 K HA 0.986 5.306 4.320 -0.000 0.000 0.254 102 K C -1.326 175.227 176.600 -0.078 0.000 0.934 102 K CA -0.317 55.922 56.287 -0.080 0.000 0.802 102 K CB 2.275 34.752 32.500 -0.039 0.000 1.295 102 K HN 0.833 nan 8.250 nan 0.000 0.433 103 A N 2.056 124.833 122.820 -0.072 0.000 2.532 103 A HA 0.869 5.189 4.320 -0.000 0.000 0.290 103 A C -1.567 175.993 177.584 -0.041 0.000 1.143 103 A CA -0.681 51.321 52.037 -0.058 0.000 0.728 103 A CB 1.417 20.375 19.000 -0.070 0.000 1.317 103 A HN 0.696 nan 8.150 nan 0.000 0.414 104 E N -0.889 119.293 120.200 -0.030 0.000 2.407 104 E HA 0.597 4.947 4.350 -0.000 0.000 0.279 104 E C -0.002 176.589 176.600 -0.015 0.000 1.012 104 E CA -0.050 56.337 56.400 -0.022 0.000 0.800 104 E CB 1.174 30.864 29.700 -0.017 0.000 1.276 104 E HN 2.223 nan 8.360 nan 0.000 0.452 105 G N 1.240 110.033 108.800 -0.012 0.000 2.806 105 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.236 105 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.236 105 G C -2.444 172.453 174.900 -0.005 0.000 1.387 105 G CA -0.529 44.566 45.100 -0.007 0.000 0.884 105 G HN 0.548 nan 8.290 nan 0.000 0.560 106 P HA 0.389 nan 4.420 nan 0.000 0.270 106 P C -0.313 176.990 177.300 0.004 0.000 1.242 106 P CA 0.526 63.627 63.100 0.002 0.000 0.768 106 P CB 0.463 32.164 31.700 0.002 0.000 0.820 107 K N 0.961 121.366 120.400 0.009 0.000 2.675 107 K HA 0.374 4.694 4.320 -0.000 0.000 0.280 107 K C -1.330 175.288 176.600 0.031 0.000 0.993 107 K CA -0.960 55.336 56.287 0.014 0.000 0.863 107 K CB 1.005 33.509 32.500 0.007 0.000 1.438 107 K HN 0.188 nan 8.250 nan 0.000 0.389 108 E N 0.918 121.146 120.200 0.046 0.000 2.314 108 E HA 0.475 4.825 4.350 -0.000 0.000 0.262 108 E C -1.076 175.576 176.600 0.088 0.000 1.093 108 E CA -1.068 55.391 56.400 0.098 0.000 0.908 108 E CB 1.489 31.244 29.700 0.091 0.000 1.091 108 E HN 0.377 nan 8.360 nan 0.000 0.425 109 V N 3.810 123.798 119.914 0.123 0.000 2.483 109 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 109 V C -0.332 175.796 176.094 0.058 0.000 1.027 109 V CA -0.970 61.352 62.300 0.035 0.000 0.855 109 V CB 1.440 33.227 31.823 -0.060 0.000 0.995 109 V HN 0.548 nan 8.190 nan 0.000 0.424 110 K N 2.456 122.895 120.400 0.066 0.000 2.168 110 K HA 0.713 5.033 4.320 -0.000 0.000 0.239 110 K C 1.212 177.875 176.600 0.105 0.000 0.999 110 K CA -0.329 56.013 56.287 0.091 0.000 0.900 110 K CB 1.796 34.351 32.500 0.091 0.000 1.111 110 K HN 0.594 nan 8.250 nan 0.000 0.452 111 A N 1.064 123.972 122.820 0.147 0.000 2.067 111 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 111 A C 1.611 179.365 177.584 0.285 0.000 1.158 111 A CA 1.207 53.398 52.037 0.258 0.000 0.661 111 A CB -0.506 18.592 19.000 0.163 0.000 0.801 111 A HN 0.706 nan 8.150 nan 0.000 0.452 112 R N -0.329 120.269 120.500 0.164 0.000 2.366 112 R HA -0.023 4.317 4.340 -0.000 0.000 0.201 112 R C -0.301 176.076 176.300 0.127 0.000 1.057 112 R CA 1.160 57.341 56.100 0.135 0.000 1.086 112 R CB -0.384 29.968 30.300 0.087 0.000 0.914 112 R HN 0.313 nan 8.270 nan 0.000 0.476 113 D N 0.226 120.703 120.400 0.128 0.000 2.360 113 D HA 0.061 4.701 4.640 -0.000 0.000 0.210 113 D C -0.025 176.271 176.300 -0.006 0.000 1.047 113 D CA 0.132 54.145 54.000 0.021 0.000 0.854 113 D CB 0.062 40.819 40.800 -0.072 0.000 0.936 113 D HN 0.082 nan 8.370 nan 0.000 0.514 114 F N 1.018 120.979 119.950 0.019 0.000 2.490 114 F HA 0.091 4.618 4.527 -0.000 0.000 0.336 114 F C 1.232 177.047 175.800 0.024 0.000 1.178 114 F CA -0.337 57.676 58.000 0.023 0.000 1.301 114 F CB 0.521 39.538 39.000 0.029 0.000 1.175 114 F HN -0.284 nan 8.300 nan 0.000 0.593 115 L N 5.147 126.505 121.223 0.225 0.000 2.407 115 L HA 0.207 4.547 4.340 -0.000 0.000 0.282 115 L C -1.862 175.096 176.870 0.147 0.000 1.110 115 L CA -1.920 53.001 54.840 0.136 0.000 0.863 115 L CB -0.414 41.705 42.059 0.099 0.000 1.207 115 L HN 0.318 nan 8.230 nan 0.000 0.454 116 P HA 0.003 nan 4.420 nan 0.000 0.266 116 P C -0.604 176.733 177.300 0.061 0.000 1.193 116 P CA 0.022 63.174 63.100 0.086 0.000 0.770 116 P CB 1.390 33.131 31.700 0.068 0.000 0.836 117 V N 2.089 122.031 119.914 0.046 0.000 2.656 117 V HA 0.464 4.584 4.120 -0.000 0.000 0.307 117 V C 0.507 176.608 176.094 0.012 0.000 1.051 117 V CA -1.117 61.197 62.300 0.023 0.000 0.893 117 V CB 1.688 33.518 31.823 0.012 0.000 0.999 117 V HN 0.837 nan 8.190 nan 0.000 0.426 118 A N 3.046 125.866 122.820 0.000 0.000 2.587 118 A HA 0.197 4.517 4.320 -0.000 0.000 0.235 118 A C 0.730 178.306 177.584 -0.012 0.000 1.044 118 A CA 0.613 52.647 52.037 -0.004 0.000 0.754 118 A CB -0.373 18.619 19.000 -0.013 0.000 0.968 118 A HN 1.093 nan 8.150 nan 0.000 0.509 119 D N -0.617 119.784 120.400 0.003 0.000 2.701 119 D HA -0.139 4.501 4.640 -0.000 0.000 0.235 119 D C -0.588 175.730 176.300 0.031 0.000 1.155 119 D CA 1.457 55.464 54.000 0.011 0.000 0.649 119 D CB -1.584 39.210 40.800 -0.010 0.000 1.050 119 D HN 0.440 nan 8.370 nan 0.000 0.425 120 V N 0.502 120.444 119.914 0.048 0.000 2.567 120 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 120 V C 0.046 176.185 176.094 0.075 0.000 1.047 120 V CA -0.695 61.659 62.300 0.091 0.000 0.880 120 V CB 2.587 34.447 31.823 0.063 0.000 1.009 120 V HN 0.129 nan 8.190 nan 0.000 0.429 121 E N 4.933 125.184 120.200 0.085 0.000 2.218 121 E HA 0.569 4.919 4.350 -0.000 0.000 0.263 121 E C -1.047 175.575 176.600 0.037 0.000 0.879 121 E CA -0.627 55.806 56.400 0.055 0.000 0.762 121 E CB 1.879 31.610 29.700 0.051 0.000 1.166 121 E HN 0.651 nan 8.360 nan 0.000 0.415 122 I N 3.499 124.082 120.570 0.022 0.000 2.945 122 I HA 0.037 4.207 4.170 -0.000 0.000 0.292 122 I C 1.029 177.157 176.117 0.018 0.000 1.093 122 I CA -0.151 61.151 61.300 0.004 0.000 1.336 122 I CB 0.658 38.662 38.000 0.006 0.000 1.435 122 I HN 0.613 nan 8.210 nan 0.000 0.593 123 M N 2.335 121.943 119.600 0.013 0.000 2.327 123 M HA 0.217 4.697 4.480 -0.000 0.000 0.365 123 M C -0.395 175.921 176.300 0.027 0.000 0.992 123 M CA 0.113 55.426 55.300 0.022 0.000 0.985 123 M CB -1.091 31.521 32.600 0.020 0.000 1.673 123 M HN 0.472 nan 8.290 nan 0.000 0.586 124 N N 0.872 119.589 118.700 0.029 0.000 2.622 124 N HA 0.176 4.916 4.740 -0.000 0.000 0.304 124 N C -2.078 173.466 175.510 0.055 0.000 1.844 124 N CA -0.978 52.095 53.050 0.039 0.000 0.886 124 N CB 0.526 39.033 38.487 0.033 0.000 1.366 124 N HN 0.019 nan 8.380 nan 0.000 0.491 125 P HA -0.201 nan 4.420 nan 0.000 0.216 125 P C 0.045 177.392 177.300 0.078 0.000 1.154 125 P CA 1.454 64.597 63.100 0.072 0.000 0.865 125 P CB 0.329 32.065 31.700 0.060 0.000 0.789 126 D N -0.486 119.954 120.400 0.067 0.000 2.319 126 D HA 0.071 4.711 4.640 -0.000 0.000 0.230 126 D C 0.701 177.053 176.300 0.086 0.000 1.094 126 D CA -0.229 53.814 54.000 0.071 0.000 0.856 126 D CB -0.342 40.491 40.800 0.055 0.000 0.915 126 D HN 0.128 nan 8.370 nan 0.000 0.517 127 L N 1.814 123.088 121.223 0.086 0.000 2.462 127 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 127 L C 0.001 176.945 176.870 0.122 0.000 1.166 127 L CA -0.218 54.677 54.840 0.092 0.000 0.880 127 L CB 0.297 42.398 42.059 0.070 0.000 1.142 127 L HN -0.056 nan 8.230 nan 0.000 0.473 128 H N 4.522 123.611 119.070 0.033 0.000 2.815 128 H HA 0.277 4.833 4.556 0.000 0.000 0.350 128 H C 0.467 175.815 175.328 0.034 0.000 1.080 128 H CA 0.754 56.818 56.048 0.028 0.000 1.433 128 H CB 0.713 30.485 29.762 0.017 0.000 1.432 128 H HN 0.743 nan 8.280 nan 0.000 0.592 129 I N 2.161 122.371 120.570 -0.600 0.000 4.228 129 I HA 0.429 4.599 4.170 -0.000 0.000 0.298 129 I C 0.217 176.021 176.117 -0.521 0.000 1.206 129 I CA 0.472 61.534 61.300 -0.397 0.000 1.322 129 I CB 0.452 38.361 38.000 -0.152 0.000 1.411 129 I HN 0.625 nan 8.210 nan 0.000 0.454 130 A N 0.707 123.147 122.820 -0.633 0.000 2.567 130 A HA 0.624 4.944 4.320 -0.000 0.000 0.291 130 A C -0.834 176.728 177.584 -0.037 0.000 1.048 130 A CA -0.235 51.625 52.037 -0.294 0.000 0.661 130 A CB 0.967 19.878 19.000 -0.148 0.000 1.288 130 A HN 0.085 nan 8.150 nan 0.000 0.424 131 T N -0.119 114.483 114.554 0.081 0.000 2.824 131 T HA 0.735 5.085 4.350 -0.000 0.000 0.282 131 T C -0.427 174.300 174.700 0.044 0.000 0.993 131 T CA -0.579 61.592 62.100 0.119 0.000 0.967 131 T CB 0.660 69.614 68.868 0.144 0.000 0.960 131 T HN 0.661 nan 8.240 nan 0.000 0.441 132 L N 1.909 123.150 121.223 0.029 0.000 2.332 132 L HA 0.776 5.116 4.340 -0.000 0.000 0.269 132 L C 0.274 177.150 176.870 0.009 0.000 1.016 132 L CA -1.051 53.794 54.840 0.008 0.000 0.809 132 L CB 1.888 43.944 42.059 -0.005 0.000 1.280 132 L HN 0.851 nan 8.230 nan 0.000 0.447 133 E N -0.111 120.091 120.200 0.003 0.000 2.450 133 E HA 0.280 4.630 4.350 -0.000 0.000 0.272 133 E C -1.182 175.417 176.600 -0.001 0.000 0.967 133 E CA -0.747 55.655 56.400 0.002 0.000 0.818 133 E CB 1.838 31.540 29.700 0.003 0.000 1.401 133 E HN 0.543 nan 8.360 nan 0.000 0.450 134 E N -0.401 119.798 120.200 -0.001 0.000 2.452 134 E HA 0.175 4.525 4.350 -0.000 0.000 0.261 134 E C 0.485 177.083 176.600 -0.004 0.000 0.987 134 E CA 1.451 57.850 56.400 -0.002 0.000 0.926 134 E CB 0.499 30.198 29.700 -0.001 0.000 0.934 134 E HN 0.805 nan 8.360 nan 0.000 0.452 135 G N 2.688 111.485 108.800 -0.005 0.000 2.498 135 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.229 135 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.229 135 G C 0.676 175.571 174.900 -0.010 0.000 1.156 135 G CA -0.197 44.899 45.100 -0.006 0.000 0.680 135 G HN 0.857 nan 8.290 nan 0.000 0.512 136 G N 0.723 109.517 108.800 -0.010 0.000 2.305 136 G HA2 0.427 4.387 3.960 -0.000 0.000 0.243 136 G HA3 0.427 4.387 3.960 -0.000 0.000 0.243 136 G C 0.045 174.934 174.900 -0.019 0.000 1.288 136 G CA 0.839 45.930 45.100 -0.015 0.000 0.901 136 G HN 0.720 nan 8.290 nan 0.000 0.516 137 R N 1.763 122.248 120.500 -0.025 0.000 2.673 137 R HA 0.625 4.965 4.340 -0.000 0.000 0.281 137 R C -1.848 174.427 176.300 -0.041 0.000 0.991 137 R CA -0.889 55.193 56.100 -0.029 0.000 0.896 137 R CB 1.680 31.966 30.300 -0.023 0.000 1.201 137 R HN 0.439 nan 8.270 nan 0.000 0.457 138 L N 2.810 124.004 121.223 -0.049 0.000 2.422 138 L HA 0.593 4.933 4.340 -0.000 0.000 0.264 138 L C -1.893 174.937 176.870 -0.067 0.000 0.984 138 L CA -0.373 54.428 54.840 -0.065 0.000 0.819 138 L CB 2.186 44.198 42.059 -0.079 0.000 1.330 138 L HN 0.804 nan 8.230 nan 0.000 0.410 139 N N 4.572 123.231 118.700 -0.068 0.000 2.406 139 N HA 0.847 5.587 4.740 -0.000 0.000 0.283 139 N C -1.303 174.180 175.510 -0.044 0.000 1.074 139 N CA -0.408 52.614 53.050 -0.047 0.000 0.916 139 N CB 1.440 39.919 38.487 -0.013 0.000 1.639 139 N HN 0.799 nan 8.380 nan 0.000 0.485 140 M N -0.438 119.151 119.600 -0.020 0.000 3.012 140 M HA 0.576 5.056 4.480 -0.000 0.000 0.272 140 M C -1.917 174.447 176.300 0.107 0.000 1.187 140 M CA -0.726 54.593 55.300 0.033 0.000 0.813 140 M CB 2.074 34.657 32.600 -0.029 0.000 1.626 140 M HN 0.303 nan 8.290 nan 0.000 0.507 141 E N 0.526 120.843 120.200 0.194 0.000 2.288 141 E HA 0.726 5.076 4.350 -0.000 0.000 0.268 141 E C -1.541 175.199 176.600 0.233 0.000 0.885 141 E CA -1.271 55.261 56.400 0.220 0.000 0.767 141 E CB 3.345 33.167 29.700 0.204 0.000 1.220 141 E HN 0.469 nan 8.360 nan 0.000 0.427 142 V N 2.268 122.335 119.914 0.256 0.000 2.419 142 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 142 V C -0.271 175.895 176.094 0.120 0.000 1.017 142 V CA -0.767 61.655 62.300 0.203 0.000 0.844 142 V CB 1.328 33.314 31.823 0.272 0.000 1.011 142 V HN 0.576 nan 8.190 nan 0.000 0.429 143 R N 3.667 124.230 120.500 0.106 0.000 2.347 143 R HA 0.569 4.909 4.340 -0.000 0.000 0.304 143 R C -1.170 175.173 176.300 0.071 0.000 1.072 143 R CA -0.051 56.102 56.100 0.088 0.000 0.980 143 R CB 0.966 31.320 30.300 0.091 0.000 0.986 143 R HN 0.523 nan 8.270 nan 0.000 0.448 144 V N 4.878 124.844 119.914 0.086 0.000 2.540 144 V HA 0.359 4.479 4.120 -0.000 0.000 0.302 144 V C -0.742 175.462 176.094 0.183 0.000 1.035 144 V CA -0.756 61.596 62.300 0.086 0.000 0.873 144 V CB 1.988 33.846 31.823 0.059 0.000 0.992 144 V HN 0.835 nan 8.190 nan 0.000 0.428 145 D N 1.961 122.463 120.400 0.169 0.000 2.523 145 D HA 0.496 5.136 4.640 -0.000 0.000 0.236 145 D C -0.483 175.954 176.300 0.228 0.000 1.094 145 D CA -0.728 53.418 54.000 0.243 0.000 0.942 145 D CB 1.959 42.883 40.800 0.206 0.000 1.447 145 D HN 0.453 nan 8.370 nan 0.000 0.479 146 R N 0.058 120.644 120.500 0.144 0.000 2.368 146 R HA 0.696 5.036 4.340 -0.000 0.000 0.302 146 R C -0.118 176.011 176.300 -0.285 0.000 1.002 146 R CA -0.290 55.794 56.100 -0.027 0.000 0.929 146 R CB 0.767 31.075 30.300 0.012 0.000 1.073 146 R HN 0.573 nan 8.270 nan 0.000 0.464 147 G N 1.420 109.753 108.800 -0.779 0.000 2.570 147 G HA2 0.459 4.419 3.960 -0.000 0.000 0.310 147 G HA3 0.459 4.419 3.960 -0.000 0.000 0.310 147 G C -1.455 172.731 174.900 -1.190 0.000 1.266 147 G CA -0.064 44.051 45.100 -1.641 0.000 0.825 147 G HN 0.732 nan 8.290 nan 0.000 0.483 148 V N -3.064 116.271 119.914 -0.965 0.000 3.087 148 V HA 0.934 5.054 4.120 -0.000 0.000 0.306 148 V C 0.806 176.960 176.094 0.100 0.000 1.187 148 V CA 0.515 62.693 62.300 -0.203 0.000 0.999 148 V CB 1.046 32.795 31.823 -0.123 0.000 1.049 148 V HN 2.863 nan 8.190 nan 0.000 0.431 149 G N 1.486 110.416 108.800 0.217 0.000 2.633 149 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.263 149 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.263 149 G C -0.898 174.249 174.900 0.412 0.000 1.310 149 G CA 0.700 45.954 45.100 0.256 0.000 0.914 149 G HN 2.174 nan 8.290 nan 0.000 0.569 150 Y N -0.315 120.081 120.300 0.160 0.000 2.323 150 Y HA 0.585 5.135 4.550 -0.000 0.000 0.331 150 Y C 0.150 176.144 175.900 0.157 0.000 1.092 150 Y CA -1.083 57.096 58.100 0.132 0.000 1.150 150 Y CB 1.619 40.124 38.460 0.075 0.000 1.200 150 Y HN 0.645 nan 8.280 nan 0.000 0.472 151 V N 8.927 128.658 119.914 -0.305 0.000 2.501 151 V HA 0.273 4.393 4.120 -0.000 0.000 0.277 151 V C -2.385 173.506 176.094 -0.337 0.000 1.004 151 V CA -1.717 60.433 62.300 -0.250 0.000 0.862 151 V CB 1.470 33.339 31.823 0.076 0.000 1.035 151 V HN 0.703 nan 8.190 nan 0.000 0.448 152 P HA 0.083 nan 4.420 nan 0.000 0.269 152 P C 0.809 178.028 177.300 -0.135 0.000 1.209 152 P CA 0.181 63.090 63.100 -0.319 0.000 0.776 152 P CB 1.470 33.013 31.700 -0.261 0.000 0.876 153 A N 3.077 125.795 122.820 -0.169 0.000 2.024 153 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 153 A C 1.839 179.131 177.584 -0.488 0.000 1.164 153 A CA 1.727 53.478 52.037 -0.477 0.000 0.643 153 A CB -1.016 17.873 19.000 -0.184 0.000 0.806 153 A HN 0.543 nan 8.150 nan 0.000 0.451 154 E N 0.000 120.062 120.200 -0.231 0.000 2.150 154 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 154 E C 1.832 178.347 176.600 -0.142 0.000 0.985 154 E CA 1.271 57.585 56.400 -0.143 0.000 0.814 154 E CB -0.190 29.471 29.700 -0.065 0.000 0.752 154 E HN 0.534 nan 8.360 nan 0.000 0.466 155 K N 1.252 121.569 120.400 -0.140 0.000 1.969 155 K HA -0.101 4.219 4.320 -0.000 0.000 0.216 155 K C 0.699 177.306 176.600 0.013 0.000 1.048 155 K CA 1.455 57.727 56.287 -0.026 0.000 0.948 155 K CB -0.469 32.066 32.500 0.059 0.000 0.726 155 K HN 0.393 nan 8.250 nan 0.000 0.442 156 H N -2.147 116.918 119.070 -0.009 0.000 2.547 156 H HA 0.388 4.944 4.556 -0.000 0.000 0.362 156 H C 0.358 175.695 175.328 0.016 0.000 1.181 156 H CA -0.071 55.983 56.048 0.010 0.000 1.376 156 H CB 0.798 30.575 29.762 0.025 0.000 1.488 156 H HN 0.319 nan 8.280 nan 0.000 0.583 157 G N 2.435 111.296 108.800 0.103 0.000 4.644 157 G HA2 0.223 4.183 3.960 -0.000 0.000 0.307 157 G HA3 0.223 4.183 3.960 -0.000 0.000 0.307 157 G C 0.013 174.962 174.900 0.083 0.000 1.331 157 G CA -0.415 44.713 45.100 0.047 0.000 1.059 157 G HN 0.490 nan 8.290 nan 0.000 0.590 158 I N 1.379 122.035 120.570 0.144 0.000 2.593 158 I HA 0.114 4.284 4.170 -0.000 0.000 0.304 158 I C 0.035 176.210 176.117 0.098 0.000 1.176 158 I CA 0.381 61.767 61.300 0.144 0.000 1.533 158 I CB 0.061 38.196 38.000 0.226 0.000 1.492 158 I HN -0.018 nan 8.210 nan 0.000 0.704 159 K N 5.324 125.764 120.400 0.068 0.000 2.682 159 K HA 0.199 4.519 4.320 -0.000 0.000 0.189 159 K C 0.532 177.153 176.600 0.034 0.000 1.062 159 K CA -0.279 56.040 56.287 0.053 0.000 0.997 159 K CB 0.845 33.372 32.500 0.044 0.000 1.405 159 K HN 0.365 nan 8.250 nan 0.000 0.588 160 D N 0.883 121.301 120.400 0.030 0.000 2.075 160 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 160 D C 0.388 176.670 176.300 -0.031 0.000 0.985 160 D CA 1.053 55.052 54.000 -0.001 0.000 0.834 160 D CB 0.407 41.203 40.800 -0.006 0.000 0.987 160 D HN 0.196 nan 8.370 nan 0.000 0.452 161 R N 0.846 121.317 120.500 -0.049 0.000 2.407 161 R HA 0.302 4.642 4.340 -0.000 0.000 0.303 161 R C 1.656 177.964 176.300 0.013 0.000 0.981 161 R CA -0.294 55.750 56.100 -0.094 0.000 0.905 161 R CB 1.926 32.027 30.300 -0.332 0.000 1.099 161 R HN 0.143 nan 8.270 nan 0.000 0.459 162 I N -0.239 120.343 120.570 0.019 0.000 2.502 162 I HA -0.267 3.903 4.170 -0.000 0.000 0.258 162 I C 0.686 176.868 176.117 0.108 0.000 1.172 162 I CA 1.668 63.002 61.300 0.057 0.000 1.430 162 I CB -0.203 37.824 38.000 0.045 0.000 1.086 162 I HN 0.540 nan 8.210 nan 0.000 0.440 163 N N 1.109 119.920 118.700 0.185 0.000 2.230 163 N HA 0.355 5.095 4.740 -0.000 0.000 0.202 163 N C 0.756 176.465 175.510 0.332 0.000 1.119 163 N CA 0.008 53.215 53.050 0.262 0.000 0.851 163 N CB 0.403 39.115 38.487 0.377 0.000 0.990 163 N HN 0.460 nan 8.380 nan 0.000 0.497 164 A N 0.955 123.951 122.820 0.293 0.000 2.346 164 A HA 0.425 4.745 4.320 -0.000 0.000 0.255 164 A C -0.009 177.667 177.584 0.154 0.000 1.113 164 A CA 0.322 52.513 52.037 0.255 0.000 0.798 164 A CB 0.340 19.435 19.000 0.159 0.000 1.073 164 A HN 0.171 nan 8.150 nan 0.000 0.502 165 I N 1.110 121.754 120.570 0.122 0.000 2.571 165 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 165 I C -2.519 173.641 176.117 0.072 0.000 1.134 165 I CA -1.791 59.555 61.300 0.077 0.000 1.052 165 I CB 2.605 40.629 38.000 0.041 0.000 1.237 165 I HN 0.505 nan 8.210 nan 0.000 0.435 166 P HA 0.247 nan 4.420 nan 0.000 0.274 166 P C -0.958 176.380 177.300 0.063 0.000 1.237 166 P CA -0.166 62.976 63.100 0.070 0.000 0.793 166 P CB 1.882 33.549 31.700 -0.055 0.000 0.977 167 V N 1.702 121.724 119.914 0.180 0.000 2.760 167 V HA 0.195 4.315 4.120 -0.000 0.000 0.309 167 V C 0.074 176.287 176.094 0.198 0.000 1.077 167 V CA -0.812 61.563 62.300 0.124 0.000 0.910 167 V CB 1.817 33.684 31.823 0.072 0.000 1.008 167 V HN 0.517 nan 8.190 nan 0.000 0.424 168 D N 2.704 123.173 120.400 0.115 0.000 2.443 168 D HA 0.352 4.992 4.640 -0.000 0.000 0.234 168 D C 0.132 176.485 176.300 0.088 0.000 1.172 168 D CA 0.479 54.548 54.000 0.116 0.000 0.878 168 D CB 1.324 42.241 40.800 0.196 0.000 1.204 168 D HN 0.803 nan 8.370 nan 0.000 0.453 169 A N 0.944 123.763 122.820 -0.003 0.000 2.343 169 A HA 0.506 4.826 4.320 -0.000 0.000 0.308 169 A C -0.439 177.067 177.584 -0.130 0.000 1.092 169 A CA -0.799 51.087 52.037 -0.252 0.000 0.751 169 A CB 1.327 19.990 19.000 -0.563 0.000 1.203 169 A HN 0.339 nan 8.150 nan 0.000 0.452 170 V N 0.643 120.401 119.914 -0.260 0.000 2.284 170 V HA 0.564 4.684 4.120 -0.000 0.000 0.274 170 V C 0.021 175.966 176.094 -0.249 0.000 1.023 170 V CA -0.333 61.912 62.300 -0.092 0.000 0.808 170 V CB -0.592 31.196 31.823 -0.057 0.000 1.035 170 V HN 0.755 nan 8.190 nan 0.000 0.445 171 F N 1.843 121.822 119.950 0.048 0.000 2.148 171 F HA 0.174 4.701 4.527 -0.000 0.000 0.285 171 F C 2.016 177.815 175.800 -0.002 0.000 1.092 171 F CA 1.162 59.162 58.000 -0.000 0.000 1.218 171 F CB -0.411 38.582 39.000 -0.013 0.000 1.059 171 F HN 0.538 nan 8.300 nan 0.000 0.490 172 S N 3.281 119.120 115.700 0.232 0.000 3.799 172 S HA -0.099 4.371 4.470 -0.000 0.000 0.454 172 S C -1.357 173.294 174.600 0.086 0.000 1.130 172 S CA -0.607 57.670 58.200 0.129 0.000 0.966 172 S CB 0.170 63.435 63.200 0.108 0.000 0.680 172 S HN 0.069 nan 8.310 nan 0.000 0.496 173 P HA 0.096 nan 4.420 nan 0.000 0.249 173 P C -0.230 177.120 177.300 0.083 0.000 1.229 173 P CA 0.063 63.202 63.100 0.065 0.000 0.788 173 P CB 0.014 31.746 31.700 0.053 0.000 1.072 174 V N 1.850 121.816 119.914 0.088 0.000 2.427 174 V HA 0.207 4.327 4.120 -0.000 0.000 0.268 174 V C 1.677 177.839 176.094 0.113 0.000 1.046 174 V CA -0.008 62.360 62.300 0.113 0.000 0.970 174 V CB 0.739 32.622 31.823 0.099 0.000 1.001 174 V HN 0.026 nan 8.190 nan 0.000 0.476 175 R N 3.189 123.785 120.500 0.160 0.000 2.334 175 R HA 0.388 4.728 4.340 -0.000 0.000 0.212 175 R C 0.565 176.911 176.300 0.077 0.000 0.897 175 R CA 0.065 56.236 56.100 0.118 0.000 1.056 175 R CB 0.560 30.946 30.300 0.144 0.000 1.046 175 R HN 0.608 nan 8.270 nan 0.000 0.513 176 R N -0.627 119.972 120.500 0.165 0.000 3.112 176 R HA 0.248 4.588 4.340 -0.000 0.000 0.271 176 R C -2.091 174.399 176.300 0.317 0.000 1.008 176 R CA -0.467 55.670 56.100 0.061 0.000 0.903 176 R CB 2.068 32.104 30.300 -0.439 0.000 1.267 176 R HN -0.138 nan 8.270 nan 0.000 0.514 177 V N 1.314 121.358 119.914 0.216 0.000 2.653 177 V HA 0.715 4.835 4.120 -0.000 0.000 0.298 177 V C -1.295 174.935 176.094 0.226 0.000 1.097 177 V CA -0.623 61.848 62.300 0.285 0.000 0.908 177 V CB 1.734 33.674 31.823 0.195 0.000 1.024 177 V HN 0.882 nan 8.190 nan 0.000 0.435 178 A N 5.336 128.336 122.820 0.299 0.000 2.408 178 A HA 0.983 5.303 4.320 -0.000 0.000 0.295 178 A C -1.100 176.637 177.584 0.256 0.000 1.040 178 A CA -0.488 51.660 52.037 0.184 0.000 0.707 178 A CB 1.443 20.526 19.000 0.138 0.000 1.235 178 A HN 1.257 nan 8.150 nan 0.000 0.418 179 F N 0.203 120.225 119.950 0.121 0.000 2.613 179 F HA 0.883 5.410 4.527 -0.000 0.000 0.342 179 F C -0.310 175.547 175.800 0.096 0.000 1.066 179 F CA -0.968 57.099 58.000 0.112 0.000 1.002 179 F CB 1.437 40.487 39.000 0.083 0.000 1.319 179 F HN 0.496 nan 8.300 nan 0.000 0.495 180 Q N 1.415 121.461 119.800 0.410 0.000 2.263 180 Q HA 0.500 4.840 4.340 -0.000 0.000 0.262 180 Q C -1.821 174.359 176.000 0.300 0.000 0.984 180 Q CA -0.928 55.011 55.803 0.226 0.000 0.813 180 Q CB 3.065 31.878 28.738 0.125 0.000 1.299 180 Q HN 0.654 nan 8.270 nan 0.000 0.428 181 V N 3.319 123.396 119.914 0.271 0.000 2.407 181 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 181 V C -0.180 175.994 176.094 0.133 0.000 1.037 181 V CA -0.313 62.118 62.300 0.218 0.000 0.900 181 V CB 1.216 33.181 31.823 0.237 0.000 0.983 181 V HN 0.704 nan 8.190 nan 0.000 0.459 182 E N 3.191 123.456 120.200 0.109 0.000 2.255 182 E HA 0.291 4.641 4.350 -0.000 0.000 0.256 182 E C -1.203 175.436 176.600 0.064 0.000 0.887 182 E CA -0.880 55.566 56.400 0.077 0.000 0.782 182 E CB 1.751 31.492 29.700 0.069 0.000 1.214 182 E HN 0.478 nan 8.360 nan 0.000 0.417 183 D N 2.593 123.026 120.400 0.055 0.000 2.793 183 D HA -0.062 4.578 4.640 -0.000 0.000 0.230 183 D C -0.688 175.634 176.300 0.037 0.000 1.139 183 D CA 1.215 55.242 54.000 0.045 0.000 0.838 183 D CB 0.838 41.661 40.800 0.037 0.000 1.149 183 D HN 0.443 nan 8.370 nan 0.000 0.526 184 T N 2.534 117.108 114.554 0.033 0.000 2.863 184 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 184 T C 0.127 174.837 174.700 0.017 0.000 1.009 184 T CA -0.917 61.198 62.100 0.025 0.000 0.989 184 T CB 1.030 69.914 68.868 0.026 0.000 1.004 184 T HN 0.474 nan 8.240 nan 0.000 0.455 185 R N 2.748 123.256 120.500 0.013 0.000 2.730 185 R HA 0.798 5.138 4.340 -0.000 0.000 0.228 185 R C -0.447 175.855 176.300 0.003 0.000 1.312 185 R CA -0.890 55.215 56.100 0.008 0.000 1.093 185 R CB 0.305 30.610 30.300 0.007 0.000 1.583 185 R HN 0.447 nan 8.270 nan 0.000 0.535 186 L N -0.821 120.403 121.223 0.001 0.000 3.524 186 L HA 0.343 4.683 4.340 -0.000 0.000 0.337 186 L C 0.503 177.372 176.870 -0.002 0.000 1.330 186 L CA 1.191 56.029 54.840 -0.003 0.000 0.966 186 L CB 0.817 42.872 42.059 -0.007 0.000 1.395 186 L HN 1.111 nan 8.230 nan 0.000 0.616 187 G N 0.028 108.828 108.800 -0.000 0.000 2.322 187 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.264 187 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.264 187 G C 0.688 175.587 174.900 -0.001 0.000 0.992 187 G CA 1.298 46.397 45.100 -0.000 0.000 0.624 187 G HN 0.596 nan 8.290 nan 0.000 0.543 188 Q N -1.181 118.618 119.800 -0.002 0.000 2.061 188 Q HA 0.419 4.759 4.340 -0.000 0.000 0.159 188 Q C 1.021 177.020 176.000 -0.002 0.000 0.530 188 Q CA -0.768 55.033 55.803 -0.002 0.000 0.728 188 Q CB 0.382 29.117 28.738 -0.005 0.000 1.004 188 Q HN 0.342 nan 8.270 nan 0.000 0.426 189 R N 1.365 121.862 120.500 -0.005 0.000 2.640 189 R HA 0.079 4.419 4.340 -0.000 0.000 0.270 189 R C 0.289 176.590 176.300 0.000 0.000 1.024 189 R CA 1.382 57.479 56.100 -0.004 0.000 1.085 189 R CB 0.470 30.763 30.300 -0.011 0.000 0.963 189 R HN 0.761 nan 8.270 nan 0.000 0.426 190 T N -3.937 110.619 114.554 0.005 0.000 3.074 190 T HA -0.035 4.315 4.350 -0.000 0.000 0.258 190 T C 0.691 175.400 174.700 0.015 0.000 0.891 190 T CA -0.286 61.820 62.100 0.009 0.000 0.867 190 T CB 0.205 69.079 68.868 0.010 0.000 1.261 190 T HN 0.649 nan 8.240 nan 0.000 0.537 191 D N 2.445 122.855 120.400 0.016 0.000 2.352 191 D HA 0.098 4.738 4.640 -0.000 0.000 0.232 191 D C 0.732 177.050 176.300 0.030 0.000 1.055 191 D CA -0.151 53.864 54.000 0.024 0.000 0.891 191 D CB -0.202 40.612 40.800 0.024 0.000 0.897 191 D HN 0.451 nan 8.370 nan 0.000 0.529 192 L N 0.662 121.898 121.223 0.022 0.000 2.474 192 L HA 0.123 4.463 4.340 -0.000 0.000 0.259 192 L C 0.727 177.623 176.870 0.043 0.000 1.232 192 L CA 0.115 54.968 54.840 0.021 0.000 0.821 192 L CB 0.248 42.311 42.059 0.006 0.000 1.108 192 L HN -0.168 nan 8.230 nan 0.000 0.495 193 D N 0.364 120.796 120.400 0.052 0.000 2.299 193 D HA 0.324 4.964 4.640 -0.000 0.000 0.243 193 D C -0.555 175.787 176.300 0.071 0.000 0.982 193 D CA -0.428 53.619 54.000 0.079 0.000 0.924 193 D CB 2.258 43.128 40.800 0.117 0.000 1.238 193 D HN 0.356 nan 8.370 nan 0.000 0.484 194 K N 2.111 122.562 120.400 0.086 0.000 2.756 194 K HA 0.186 4.506 4.320 -0.000 0.000 0.218 194 K C -1.224 175.443 176.600 0.112 0.000 1.057 194 K CA -0.626 55.711 56.287 0.083 0.000 1.056 194 K CB 0.670 33.210 32.500 0.067 0.000 1.235 194 K HN 0.155 nan 8.250 nan 0.000 0.547 195 L N 2.473 123.767 121.223 0.118 0.000 2.426 195 L HA 0.376 4.716 4.340 -0.000 0.000 0.271 195 L C -0.928 176.038 176.870 0.159 0.000 1.169 195 L CA 1.181 56.108 54.840 0.144 0.000 0.836 195 L CB 1.233 43.340 42.059 0.078 0.000 1.112 195 L HN 0.598 nan 8.230 nan 0.000 0.465 196 T N 5.917 120.598 114.554 0.212 0.000 3.170 196 T HA 0.408 4.758 4.350 -0.000 0.000 0.315 196 T C -0.188 174.673 174.700 0.268 0.000 0.967 196 T CA -0.470 61.753 62.100 0.206 0.000 1.024 196 T CB 0.690 69.657 68.868 0.165 0.000 1.018 196 T HN 0.495 nan 8.240 nan 0.000 0.449 197 L N 2.876 124.261 121.223 0.270 0.000 2.469 197 L HA 0.687 5.027 4.340 -0.000 0.000 0.253 197 L C 0.306 177.363 176.870 0.312 0.000 1.143 197 L CA -0.877 54.134 54.840 0.285 0.000 0.804 197 L CB 0.804 42.954 42.059 0.152 0.000 1.214 197 L HN 0.473 nan 8.230 nan 0.000 0.476 198 R N 2.245 122.936 120.500 0.318 0.000 2.659 198 R HA 0.464 4.804 4.340 -0.000 0.000 0.290 198 R C -1.580 174.928 176.300 0.347 0.000 1.253 198 R CA -0.407 55.896 56.100 0.338 0.000 1.010 198 R CB 1.249 31.867 30.300 0.530 0.000 1.236 198 R HN 0.444 nan 8.270 nan 0.000 0.413 199 I N 2.168 122.823 120.570 0.142 0.000 2.377 199 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 199 I C -0.847 175.307 176.117 0.062 0.000 0.987 199 I CA -0.717 60.690 61.300 0.178 0.000 1.185 199 I CB 1.228 39.283 38.000 0.091 0.000 1.341 199 I HN 0.387 nan 8.210 nan 0.000 0.455 200 W N 4.537 125.985 121.300 0.246 0.000 2.600 200 W HA 0.594 5.254 4.660 -0.000 0.000 0.325 200 W C 0.086 176.686 176.519 0.134 0.000 1.034 200 W CA -0.660 56.819 57.345 0.223 0.000 1.226 200 W CB 1.738 31.283 29.460 0.141 0.000 1.379 200 W HN 0.408 nan 8.180 nan 0.000 0.466 201 T N -2.073 112.652 114.554 0.285 0.000 2.887 201 T HA 0.298 4.648 4.350 -0.000 0.000 0.292 201 T C 0.605 175.394 174.700 0.149 0.000 1.087 201 T CA -0.592 61.618 62.100 0.183 0.000 1.009 201 T CB 1.807 70.753 68.868 0.130 0.000 1.203 201 T HN 0.376 nan 8.240 nan 0.000 0.518 202 D N -0.232 120.230 120.400 0.103 0.000 2.264 202 D HA 0.190 4.830 4.640 -0.000 0.000 0.208 202 D C 1.736 178.077 176.300 0.069 0.000 0.966 202 D CA 1.544 55.589 54.000 0.075 0.000 0.864 202 D CB -0.602 40.225 40.800 0.045 0.000 0.933 202 D HN 1.305 nan 8.370 nan 0.000 0.499 203 G N -0.251 108.591 108.800 0.071 0.000 2.339 203 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.209 203 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.209 203 G C 1.306 176.232 174.900 0.044 0.000 1.015 203 G CA 0.791 45.927 45.100 0.060 0.000 0.635 203 G HN 0.706 nan 8.290 nan 0.000 0.499 204 S N -0.352 115.367 115.700 0.031 0.000 2.440 204 S HA 0.240 4.710 4.470 -0.000 0.000 0.240 204 S C 0.960 175.574 174.600 0.023 0.000 1.014 204 S CA 1.647 59.856 58.200 0.015 0.000 0.980 204 S CB -0.048 63.145 63.200 -0.011 0.000 0.775 204 S HN 1.340 nan 8.310 nan 0.000 0.499 205 V N 0.024 119.960 119.914 0.037 0.000 3.040 205 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 205 V C -0.163 175.965 176.094 0.057 0.000 1.115 205 V CA -0.870 61.455 62.300 0.043 0.000 0.998 205 V CB 2.024 33.872 31.823 0.042 0.000 1.042 205 V HN 0.205 nan 8.190 nan 0.000 0.433 206 T N 3.976 118.565 114.554 0.060 0.000 2.829 206 T HA 0.317 4.667 4.350 -0.000 0.000 0.282 206 T C -1.861 172.899 174.700 0.099 0.000 0.990 206 T CA -1.117 61.028 62.100 0.074 0.000 1.028 206 T CB 2.054 70.962 68.868 0.068 0.000 0.951 206 T HN 0.472 nan 8.240 nan 0.000 0.460 207 P HA -0.182 nan 4.420 nan 0.000 0.216 207 P C 1.693 179.100 177.300 0.177 0.000 1.167 207 P CA 0.733 63.940 63.100 0.177 0.000 0.914 207 P CB 0.021 31.888 31.700 0.279 0.000 0.793 208 L N 0.390 121.851 121.223 0.397 0.000 1.951 208 L HA -0.262 4.078 4.340 -0.000 0.000 0.222 208 L C 2.047 178.983 176.870 0.109 0.000 1.078 208 L CA 2.111 57.157 54.840 0.343 0.000 0.778 208 L CB -1.732 40.519 42.059 0.321 0.000 0.893 208 L HN -0.006 nan 8.230 nan 0.000 0.436 209 E N 0.153 120.411 120.200 0.095 0.000 2.068 209 E HA -0.363 3.987 4.350 -0.000 0.000 0.207 209 E C 2.130 178.743 176.600 0.022 0.000 1.032 209 E CA 1.654 58.085 56.400 0.052 0.000 0.839 209 E CB -0.676 29.054 29.700 0.050 0.000 0.758 209 E HN 0.737 nan 8.360 nan 0.000 0.457 210 A N 1.559 124.391 122.820 0.020 0.000 1.859 210 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 210 A C 2.222 179.781 177.584 -0.042 0.000 1.198 210 A CA 1.752 53.789 52.037 -0.000 0.000 0.629 210 A CB -0.921 18.086 19.000 0.012 0.000 0.830 210 A HN 0.251 nan 8.150 nan 0.000 0.446 211 L N 1.045 122.205 121.223 -0.104 0.000 1.976 211 L HA -0.298 4.042 4.340 -0.000 0.000 0.223 211 L C 2.043 178.848 176.870 -0.108 0.000 1.081 211 L CA 2.716 57.447 54.840 -0.182 0.000 0.784 211 L CB -1.440 40.381 42.059 -0.397 0.000 0.896 211 L HN 0.525 nan 8.230 nan 0.000 0.438 212 N N -0.183 118.479 118.700 -0.063 0.000 2.023 212 N HA -0.302 4.438 4.740 -0.000 0.000 0.200 212 N C 1.684 177.166 175.510 -0.046 0.000 1.048 212 N CA 2.264 55.286 53.050 -0.046 0.000 0.872 212 N CB -0.723 37.758 38.487 -0.011 0.000 1.070 212 N HN 0.578 nan 8.380 nan 0.000 0.441 213 Q N 0.820 120.603 119.800 -0.029 0.000 2.065 213 Q HA -0.233 4.107 4.340 -0.000 0.000 0.213 213 Q C 2.282 178.264 176.000 -0.029 0.000 1.012 213 Q CA 2.239 58.028 55.803 -0.023 0.000 0.876 213 Q CB -0.459 28.272 28.738 -0.011 0.000 0.954 213 Q HN 0.507 nan 8.270 nan 0.000 0.413 214 A N 0.559 123.360 122.820 -0.033 0.000 1.894 214 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 214 A C 2.383 179.944 177.584 -0.039 0.000 1.237 214 A CA 2.527 54.545 52.037 -0.032 0.000 0.660 214 A CB -1.365 17.604 19.000 -0.051 0.000 0.835 214 A HN 0.260 nan 8.150 nan 0.000 0.461 215 V N -0.072 119.804 119.914 -0.064 0.000 2.214 215 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 215 V C 2.502 178.562 176.094 -0.056 0.000 1.051 215 V CA 2.663 64.920 62.300 -0.072 0.000 1.003 215 V CB -1.216 30.548 31.823 -0.099 0.000 0.635 215 V HN 0.728 nan 8.190 nan 0.000 0.447 216 E N 0.609 120.775 120.200 -0.057 0.000 2.149 216 E HA -0.292 4.058 4.350 -0.000 0.000 0.215 216 E C 1.762 178.328 176.600 -0.057 0.000 1.055 216 E CA 2.472 58.840 56.400 -0.054 0.000 0.870 216 E CB -0.701 28.972 29.700 -0.045 0.000 0.764 216 E HN 0.600 nan 8.360 nan 0.000 0.463 217 I N -0.294 120.253 120.570 -0.038 0.000 2.053 217 I HA -0.342 3.828 4.170 -0.000 0.000 0.236 217 I C 2.441 178.562 176.117 0.008 0.000 1.038 217 I CA 1.517 62.801 61.300 -0.027 0.000 1.304 217 I CB -0.732 37.290 38.000 0.037 0.000 1.023 217 I HN 0.275 nan 8.210 nan 0.000 0.395 218 L N 1.193 122.453 121.223 0.063 0.000 1.997 218 L HA -0.320 4.020 4.340 -0.000 0.000 0.227 218 L C 2.648 179.530 176.870 0.020 0.000 1.087 218 L CA 2.199 57.086 54.840 0.078 0.000 0.797 218 L CB -0.995 41.062 42.059 -0.003 0.000 0.902 218 L HN 0.219 nan 8.230 nan 0.000 0.441 219 R N -0.320 120.155 120.500 -0.042 0.000 2.136 219 R HA -0.308 4.032 4.340 -0.000 0.000 0.242 219 R C 2.372 178.608 176.300 -0.108 0.000 1.131 219 R CA 2.462 58.521 56.100 -0.070 0.000 0.937 219 R CB -0.752 29.505 30.300 -0.072 0.000 0.863 219 R HN 0.718 nan 8.270 nan 0.000 0.435 220 E N -0.889 119.217 120.200 -0.158 0.000 2.233 220 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 220 E C 1.877 178.156 176.600 -0.535 0.000 1.004 220 E CA 1.404 57.643 56.400 -0.268 0.000 0.819 220 E CB -0.044 29.498 29.700 -0.265 0.000 0.738 220 E HN 0.505 nan 8.360 nan 0.000 0.478 221 H N 0.057 118.886 119.070 -0.403 0.000 2.333 221 H HA -0.053 4.503 4.556 -0.000 0.000 0.302 221 H C 2.169 177.358 175.328 -0.232 0.000 1.075 221 H CA 1.329 57.047 56.048 -0.549 0.000 1.348 221 H CB -0.143 29.500 29.762 -0.197 0.000 1.393 221 H HN 0.248 nan 8.280 nan 0.000 0.509 222 L N 0.550 121.818 121.223 0.076 0.000 2.447 222 L HA -0.132 4.208 4.340 -0.000 0.000 0.225 222 L C 2.153 179.170 176.870 0.244 0.000 1.148 222 L CA 0.865 55.764 54.840 0.098 0.000 0.808 222 L CB -0.717 41.245 42.059 -0.163 0.000 0.928 222 L HN 0.198 nan 8.230 nan 0.000 0.448 223 T N -1.211 113.374 114.554 0.053 0.000 2.821 223 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 223 T C 1.623 176.503 174.700 0.301 0.000 1.046 223 T CA 1.071 63.231 62.100 0.100 0.000 1.139 223 T CB -0.287 68.582 68.868 0.001 0.000 0.871 223 T HN 0.410 nan 8.240 nan 0.000 0.454 224 Y N -0.072 120.344 120.300 0.194 0.000 2.651 224 Y HA -0.029 4.521 4.550 -0.000 0.000 0.296 224 Y C 1.489 177.343 175.900 -0.076 0.000 1.150 224 Y CA -0.194 57.923 58.100 0.028 0.000 1.348 224 Y CB -0.525 37.909 38.460 -0.044 0.000 0.983 224 Y HN 0.221 nan 8.280 nan 0.000 0.555 225 F N -0.675 119.368 119.950 0.154 0.000 2.743 225 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 225 F C 2.435 178.276 175.800 0.068 0.000 1.131 225 F CA 0.417 58.470 58.000 0.088 0.000 1.426 225 F CB -0.577 38.453 39.000 0.051 0.000 1.116 225 F HN -0.000 nan 8.300 nan 0.000 0.583 226 S N 0.427 116.277 115.700 0.250 0.000 2.377 226 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 226 S C 1.067 175.729 174.600 0.103 0.000 1.042 226 S CA 1.419 59.710 58.200 0.152 0.000 1.086 226 S CB -0.960 62.320 63.200 0.134 0.000 0.995 226 S HN 0.384 nan 8.310 nan 0.000 0.428 227 N N 3.253 122.001 118.700 0.081 0.000 2.439 227 N HA 0.535 5.275 4.740 -0.000 0.000 0.249 227 N C -2.921 172.601 175.510 0.020 0.000 1.003 227 N CA -1.748 51.327 53.050 0.040 0.000 0.942 227 N CB 1.020 39.520 38.487 0.020 0.000 1.115 227 N HN 0.212 nan 8.380 nan 0.000 0.505 228 P HA 0.407 nan 4.420 nan 0.000 0.278 228 P C -1.303 175.996 177.300 -0.002 0.000 1.266 228 P CA -0.510 62.597 63.100 0.012 0.000 0.807 228 P CB 0.867 32.584 31.700 0.028 0.000 1.094 229 Q N -0.376 119.420 119.800 -0.007 0.000 2.378 229 Q HA 0.597 4.937 4.340 -0.000 0.000 0.262 229 Q C -1.561 174.433 176.000 -0.009 0.000 0.978 229 Q CA -0.649 55.148 55.803 -0.011 0.000 0.918 229 Q CB 2.115 30.840 28.738 -0.021 0.000 1.415 229 Q HN 0.507 nan 8.270 nan 0.000 0.409 230 A N 1.602 124.419 122.820 -0.006 0.000 2.320 230 A HA 0.767 5.087 4.320 -0.000 0.000 0.287 230 A C 0.248 177.828 177.584 -0.007 0.000 1.181 230 A CA 0.107 52.142 52.037 -0.004 0.000 0.831 230 A CB 0.416 19.415 19.000 -0.001 0.000 1.102 230 A HN 0.780 nan 8.150 nan 0.000 0.513 231 A N 0.000 122.816 122.820 -0.007 0.000 2.254 231 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 231 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 231 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486