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 1yad_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELHAITDDS KPVEELARII ITIQNEVDFI HIRERSKSAA DILKLLDLIF DATA SEQUENCE EGGIDKRKLV MNGRVDIALF STIHRVQLPS GSFSPKQIRA RFPHLHIGRS DATA SEQUENCE VHSLEEAVQA EKEDADYVLF GHVFXXXXXX XXXXRGVSLL SDIKQRISIP DATA SEQUENCE VIAIGGMTPD RLRDVKQAGA DGIAVMSGIF SSAEPLEAAR RYSRKLKEMR 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 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 E N 1.889 122.169 120.200 0.134 0.000 2.349 2 E HA 0.548 4.898 4.350 -0.000 0.000 0.262 2 E C -1.206 175.532 176.600 0.231 0.000 1.088 2 E CA -0.780 55.729 56.400 0.182 0.000 0.899 2 E CB 1.704 31.601 29.700 0.328 0.000 1.044 2 E HN 0.354 nan 8.360 nan 0.000 0.420 3 L N 2.467 123.796 121.223 0.176 0.000 2.343 3 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 3 L C -1.320 175.653 176.870 0.171 0.000 0.996 3 L CA -0.291 54.646 54.840 0.161 0.000 0.831 3 L CB 0.888 42.983 42.059 0.059 0.000 1.232 3 L HN 0.505 nan 8.230 nan 0.000 0.413 4 H N 4.409 123.511 119.070 0.053 0.000 2.476 4 H HA 0.691 5.247 4.556 -0.000 0.000 0.328 4 H C -0.522 174.808 175.328 0.002 0.000 1.073 4 H CA -0.849 55.257 56.048 0.096 0.000 1.229 4 H CB 1.818 31.603 29.762 0.038 0.000 1.432 4 H HN 0.801 nan 8.280 nan 0.000 0.477 5 A N 4.776 127.706 122.820 0.183 0.000 2.301 5 A HA 0.444 4.764 4.320 -0.000 0.000 0.312 5 A C -0.223 177.525 177.584 0.272 0.000 1.182 5 A CA -0.606 51.551 52.037 0.201 0.000 0.826 5 A CB 0.403 19.524 19.000 0.202 0.000 1.134 5 A HN 0.529 nan 8.150 nan 0.000 0.501 6 I N 2.927 123.654 120.570 0.262 0.000 2.389 6 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 6 I C 0.969 177.015 176.117 -0.118 0.000 0.999 6 I CA -0.141 61.206 61.300 0.079 0.000 1.129 6 I CB 1.003 38.980 38.000 -0.039 0.000 1.288 6 I HN 0.807 nan 8.210 nan 0.000 0.444 7 T N 1.042 115.375 114.554 -0.370 0.000 2.903 7 T HA 0.053 4.403 4.350 -0.000 0.000 0.314 7 T C 0.723 175.105 174.700 -0.531 0.000 1.078 7 T CA -0.392 61.169 62.100 -0.897 0.000 1.114 7 T CB 0.790 69.348 68.868 -0.517 0.000 0.987 7 T HN 0.645 nan 8.240 nan 0.000 0.548 8 D N -0.734 119.340 120.400 -0.543 0.000 2.340 8 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 8 D C 0.486 176.711 176.300 -0.125 0.000 1.081 8 D CA -0.199 53.673 54.000 -0.213 0.000 0.842 8 D CB -0.600 40.145 40.800 -0.091 0.000 0.934 8 D HN 0.721 nan 8.370 nan 0.000 0.511 9 D N -0.513 119.803 120.400 -0.139 0.000 2.686 9 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 9 D C -0.163 176.107 176.300 -0.050 0.000 1.160 9 D CA 1.020 54.972 54.000 -0.079 0.000 0.645 9 D CB -1.203 39.563 40.800 -0.056 0.000 1.039 9 D HN 0.184 nan 8.370 nan 0.000 0.423 10 S N -1.364 114.307 115.700 -0.048 0.000 2.617 10 S HA 0.165 4.635 4.470 -0.000 0.000 0.278 10 S C 0.429 175.023 174.600 -0.010 0.000 1.082 10 S CA -0.434 57.755 58.200 -0.019 0.000 1.228 10 S CB 0.772 63.970 63.200 -0.004 0.000 1.130 10 S HN 0.239 nan 8.310 nan 0.000 0.621 11 K N 1.767 122.157 120.400 -0.016 0.000 2.221 11 K HA 0.567 4.887 4.320 -0.000 0.000 0.243 11 K C -3.071 173.524 176.600 -0.008 0.000 0.968 11 K CA -2.291 53.996 56.287 -0.001 0.000 0.846 11 K CB 0.636 33.148 32.500 0.019 0.000 1.141 11 K HN -0.092 nan 8.250 nan 0.000 0.434 12 P HA -0.076 nan 4.420 nan 0.000 0.272 12 P C 0.929 178.225 177.300 -0.007 0.000 1.223 12 P CA -0.433 62.664 63.100 -0.004 0.000 0.784 12 P CB 0.581 32.282 31.700 0.001 0.000 0.923 13 V N -0.005 119.901 119.914 -0.014 0.000 2.392 13 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 13 V C 1.560 177.648 176.094 -0.010 0.000 1.059 13 V CA 1.846 64.134 62.300 -0.020 0.000 1.051 13 V CB -1.455 30.350 31.823 -0.030 0.000 0.658 13 V HN 0.332 nan 8.190 nan 0.000 0.455 14 E N 0.804 121.001 120.200 -0.004 0.000 2.051 14 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 14 E C 2.251 178.859 176.600 0.014 0.000 0.991 14 E CA 1.805 58.206 56.400 0.002 0.000 0.799 14 E CB -0.376 29.326 29.700 0.003 0.000 0.748 14 E HN 0.861 nan 8.360 nan 0.000 0.449 15 E N 0.146 120.357 120.200 0.019 0.000 2.028 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 15 E C 2.018 178.651 176.600 0.055 0.000 0.988 15 E CA 0.772 57.193 56.400 0.034 0.000 0.799 15 E CB -0.079 29.642 29.700 0.035 0.000 0.755 15 E HN 0.158 nan 8.360 nan 0.000 0.447 16 L N 1.094 122.346 121.223 0.049 0.000 2.042 16 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 16 L C 2.265 179.185 176.870 0.083 0.000 1.076 16 L CA 2.253 57.136 54.840 0.073 0.000 0.749 16 L CB -0.787 41.276 42.059 0.007 0.000 0.893 16 L HN 0.199 nan 8.230 nan 0.000 0.432 17 A N -0.477 122.366 122.820 0.039 0.000 1.902 17 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 17 A C 2.392 180.005 177.584 0.048 0.000 1.181 17 A CA 1.770 53.825 52.037 0.030 0.000 0.623 17 A CB -0.511 18.488 19.000 -0.001 0.000 0.818 17 A HN 0.529 nan 8.150 nan 0.000 0.443 18 R N -0.518 120.010 120.500 0.047 0.000 2.073 18 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 18 R C 2.037 178.368 176.300 0.053 0.000 1.134 18 R CA 1.604 57.729 56.100 0.042 0.000 0.952 18 R CB -0.580 29.741 30.300 0.034 0.000 0.850 18 R HN 0.576 nan 8.270 nan 0.000 0.433 19 I N 0.879 121.497 120.570 0.080 0.000 2.208 19 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 19 I C 2.383 178.550 176.117 0.083 0.000 1.097 19 I CA 1.408 62.755 61.300 0.078 0.000 1.363 19 I CB -0.346 37.743 38.000 0.148 0.000 1.051 19 I HN 0.118 nan 8.210 nan 0.000 0.413 20 I N 0.500 121.164 120.570 0.156 0.000 2.163 20 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 20 I C 2.474 178.638 176.117 0.078 0.000 1.085 20 I CA 1.305 62.696 61.300 0.153 0.000 1.347 20 I CB -0.299 37.793 38.000 0.153 0.000 1.044 20 I HN 0.177 nan 8.210 nan 0.000 0.408 21 I N 0.626 121.232 120.570 0.061 0.000 2.163 21 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 21 I C 2.617 178.748 176.117 0.023 0.000 1.085 21 I CA 1.875 63.201 61.300 0.042 0.000 1.347 21 I CB -1.710 36.312 38.000 0.037 0.000 1.044 21 I HN 0.256 nan 8.210 nan 0.000 0.408 22 T N 1.983 116.547 114.554 0.016 0.000 2.788 22 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 22 T C 1.778 176.468 174.700 -0.018 0.000 1.044 22 T CA 1.522 63.621 62.100 -0.002 0.000 1.139 22 T CB -0.284 68.580 68.868 -0.007 0.000 0.867 22 T HN 0.561 nan 8.240 nan 0.000 0.454 23 I N 0.419 120.972 120.570 -0.028 0.000 3.860 23 I HA 0.115 4.285 4.170 -0.000 0.000 0.319 23 I C 2.369 178.468 176.117 -0.030 0.000 1.279 23 I CA -0.008 61.264 61.300 -0.047 0.000 1.220 23 I CB -0.597 37.340 38.000 -0.106 0.000 1.027 23 I HN 0.199 nan 8.210 nan 0.000 0.428 24 Q N 1.822 121.616 119.800 -0.010 0.000 2.133 24 Q HA -0.251 4.089 4.340 -0.000 0.000 0.208 24 Q C 1.076 177.053 176.000 -0.037 0.000 0.991 24 Q CA 2.179 57.975 55.803 -0.012 0.000 0.867 24 Q CB -0.807 27.933 28.738 0.005 0.000 0.911 24 Q HN 0.544 nan 8.270 nan 0.000 0.417 25 N N 0.074 118.754 118.700 -0.033 0.000 2.461 25 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 25 N C 0.716 176.199 175.510 -0.045 0.000 1.134 25 N CA 0.785 53.810 53.050 -0.042 0.000 0.878 25 N CB 0.325 38.793 38.487 -0.031 0.000 0.972 25 N HN 0.347 nan 8.380 nan 0.000 0.456 26 E N 0.232 120.408 120.200 -0.040 0.000 2.452 26 E HA 0.032 4.382 4.350 -0.000 0.000 0.197 26 E C 0.224 176.803 176.600 -0.036 0.000 1.022 26 E CA -0.119 56.263 56.400 -0.031 0.000 0.890 26 E CB 0.530 30.217 29.700 -0.021 0.000 0.918 26 E HN 0.139 nan 8.360 nan 0.000 0.496 27 V N -2.813 117.066 119.914 -0.059 0.000 3.126 27 V HA 0.460 4.580 4.120 -0.000 0.000 0.314 27 V C 0.380 176.375 176.094 -0.165 0.000 1.138 27 V CA -0.752 61.503 62.300 -0.075 0.000 1.034 27 V CB 2.050 33.848 31.823 -0.041 0.000 1.075 27 V HN -0.187 nan 8.190 nan 0.000 0.442 28 D N 0.108 120.359 120.400 -0.248 0.000 2.277 28 D HA 0.227 4.867 4.640 -0.000 0.000 0.209 28 D C -0.308 175.393 176.300 -0.997 0.000 0.970 28 D CA 1.636 55.288 54.000 -0.579 0.000 0.874 28 D CB 0.452 40.928 40.800 -0.541 0.000 0.982 28 D HN 0.491 nan 8.370 nan 0.000 0.504 29 F N -0.222 119.593 119.950 -0.224 0.000 2.613 29 F HA 0.468 4.995 4.527 0.000 0.000 0.310 29 F C -0.512 175.324 175.800 0.060 0.000 1.085 29 F CA -0.911 57.004 58.000 -0.142 0.000 0.945 29 F CB 2.024 40.840 39.000 -0.308 0.000 1.298 29 F HN -0.367 nan 8.300 nan 0.000 0.455 30 I N 2.168 122.940 120.570 0.337 0.000 2.468 30 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 30 I C -0.865 175.466 176.117 0.356 0.000 1.039 30 I CA -0.492 61.008 61.300 0.332 0.000 1.074 30 I CB 1.541 39.677 38.000 0.227 0.000 1.228 30 I HN 0.570 nan 8.210 nan 0.000 0.436 31 H N 6.394 125.560 119.070 0.161 0.000 2.604 31 H HA 0.346 4.902 4.556 -0.000 0.000 0.306 31 H C -0.354 174.999 175.328 0.043 0.000 1.075 31 H CA -0.933 55.181 56.048 0.111 0.000 1.357 31 H CB 1.844 31.673 29.762 0.111 0.000 1.426 31 H HN 0.286 nan 8.280 nan 0.000 0.470 32 I N 4.001 124.641 120.570 0.117 0.000 2.347 32 I HA 0.054 4.224 4.170 -0.000 0.000 0.294 32 I C 0.890 177.025 176.117 0.030 0.000 1.090 32 I CA 0.422 61.743 61.300 0.036 0.000 1.314 32 I CB 0.156 38.164 38.000 0.013 0.000 1.423 32 I HN 0.534 nan 8.210 nan 0.000 0.503 33 R N 5.140 125.636 120.500 -0.007 0.000 2.886 33 R HA 0.201 4.541 4.340 -0.000 0.000 0.306 33 R C -0.419 175.855 176.300 -0.043 0.000 1.300 33 R CA -0.221 55.875 56.100 -0.007 0.000 1.441 33 R CB 0.432 30.735 30.300 0.004 0.000 1.328 33 R HN 0.364 nan 8.270 nan 0.000 0.629 34 E N 1.933 122.108 120.200 -0.041 0.000 2.280 34 E HA 0.066 4.416 4.350 -0.000 0.000 0.279 34 E C 0.428 177.013 176.600 -0.025 0.000 1.325 34 E CA -0.163 56.209 56.400 -0.046 0.000 1.486 34 E CB 0.456 30.126 29.700 -0.051 0.000 1.466 34 E HN 0.397 nan 8.360 nan 0.000 0.473 35 R N -0.103 120.385 120.500 -0.019 0.000 2.170 35 R HA -0.101 4.239 4.340 -0.000 0.000 0.242 35 R C 1.465 177.760 176.300 -0.009 0.000 1.145 35 R CA 1.207 57.302 56.100 -0.009 0.000 0.984 35 R CB -0.039 30.256 30.300 -0.009 0.000 0.869 35 R HN 0.019 nan 8.270 nan 0.000 0.455 36 S N -0.209 115.482 115.700 -0.014 0.000 2.575 36 S HA 0.100 4.570 4.470 -0.000 0.000 0.215 36 S C 0.247 174.840 174.600 -0.011 0.000 0.966 36 S CA 0.160 58.354 58.200 -0.011 0.000 0.911 36 S CB 0.298 63.490 63.200 -0.013 0.000 0.780 36 S HN 0.199 nan 8.310 nan 0.000 0.514 37 K N 2.276 122.668 120.400 -0.013 0.000 2.098 37 K HA 0.386 4.706 4.320 -0.000 0.000 0.258 37 K C 0.271 176.868 176.600 -0.005 0.000 0.973 37 K CA -0.355 55.925 56.287 -0.012 0.000 0.898 37 K CB 1.269 33.757 32.500 -0.020 0.000 1.057 37 K HN 0.244 nan 8.250 nan 0.000 0.447 38 S N 0.466 116.164 115.700 -0.004 0.000 2.614 38 S HA 0.180 4.650 4.470 -0.000 0.000 0.265 38 S C 1.214 175.816 174.600 0.004 0.000 1.303 38 S CA -0.192 58.009 58.200 0.003 0.000 1.000 38 S CB 1.439 64.639 63.200 0.001 0.000 0.935 38 S HN 0.679 nan 8.310 nan 0.000 0.551 39 A N 1.782 124.610 122.820 0.014 0.000 1.940 39 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 39 A C 2.399 179.988 177.584 0.007 0.000 1.176 39 A CA 1.853 53.901 52.037 0.020 0.000 0.631 39 A CB -1.702 17.319 19.000 0.036 0.000 0.814 39 A HN 1.363 nan 8.150 nan 0.000 0.446 40 A N -0.038 122.783 122.820 0.001 0.000 1.902 40 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 40 A C 1.806 179.382 177.584 -0.014 0.000 1.181 40 A CA 1.947 53.980 52.037 -0.007 0.000 0.623 40 A CB -0.569 18.427 19.000 -0.008 0.000 0.818 40 A HN 0.454 nan 8.150 nan 0.000 0.443 41 D N -0.175 120.216 120.400 -0.014 0.000 2.144 41 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 41 D C 1.846 178.126 176.300 -0.033 0.000 0.978 41 D CA 0.952 54.940 54.000 -0.022 0.000 0.833 41 D CB -0.279 40.510 40.800 -0.019 0.000 0.961 41 D HN 0.524 nan 8.370 nan 0.000 0.470 42 I N 0.450 121.003 120.570 -0.029 0.000 2.315 42 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 42 I C 2.275 178.355 176.117 -0.061 0.000 1.117 42 I CA 0.536 61.812 61.300 -0.041 0.000 1.404 42 I CB -0.059 37.928 38.000 -0.022 0.000 1.071 42 I HN -0.030 nan 8.210 nan 0.000 0.419 43 L N 0.645 121.844 121.223 -0.040 0.000 2.131 43 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 43 L C 2.608 179.431 176.870 -0.079 0.000 1.092 43 L CA 1.271 56.083 54.840 -0.047 0.000 0.759 43 L CB -0.519 41.534 42.059 -0.009 0.000 0.903 43 L HN 0.242 nan 8.230 nan 0.000 0.435 44 K N 0.576 120.938 120.400 -0.062 0.000 2.001 44 K HA -0.233 4.086 4.320 -0.000 0.000 0.208 44 K C 2.201 178.743 176.600 -0.097 0.000 1.048 44 K CA 1.389 57.639 56.287 -0.062 0.000 0.932 44 K CB -0.152 32.324 32.500 -0.040 0.000 0.715 44 K HN 0.068 nan 8.250 nan 0.000 0.437 45 L N 1.907 123.069 121.223 -0.101 0.000 1.990 45 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 45 L C 2.056 178.793 176.870 -0.221 0.000 1.072 45 L CA 1.713 56.481 54.840 -0.120 0.000 0.755 45 L CB -0.583 41.416 42.059 -0.099 0.000 0.889 45 L HN 0.272 nan 8.230 nan 0.000 0.432 46 L N -0.512 120.518 121.223 -0.321 0.000 2.042 46 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 46 L C 2.380 178.709 176.870 -0.902 0.000 1.076 46 L CA 1.731 56.142 54.840 -0.715 0.000 0.749 46 L CB -0.891 40.756 42.059 -0.685 0.000 0.893 46 L HN 0.435 nan 8.230 nan 0.000 0.432 47 D N 0.243 120.391 120.400 -0.420 0.000 2.123 47 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 47 D C 2.282 178.518 176.300 -0.106 0.000 0.992 47 D CA 1.282 55.179 54.000 -0.171 0.000 0.833 47 D CB -0.002 40.766 40.800 -0.053 0.000 0.954 47 D HN 0.195 nan 8.370 nan 0.000 0.455 48 L N 0.509 121.660 121.223 -0.121 0.000 2.017 48 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 48 L C 2.630 179.477 176.870 -0.038 0.000 1.073 48 L CA 1.277 56.084 54.840 -0.056 0.000 0.745 48 L CB -0.664 41.365 42.059 -0.050 0.000 0.894 48 L HN 0.300 nan 8.230 nan 0.000 0.432 49 I N -4.526 115.984 120.570 -0.100 0.000 2.546 49 I HA -0.198 3.971 4.170 -0.000 0.000 0.255 49 I C 2.297 178.494 176.117 0.133 0.000 1.163 49 I CA 1.125 62.417 61.300 -0.013 0.000 1.457 49 I CB -0.509 37.471 38.000 -0.034 0.000 1.092 49 I HN -0.015 nan 8.210 nan 0.000 0.434 50 F N 2.262 122.220 119.950 0.013 0.000 2.146 50 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 50 F C 2.595 178.400 175.800 0.009 0.000 1.096 50 F CA 1.079 59.084 58.000 0.009 0.000 1.275 50 F CB -1.070 37.934 39.000 0.007 0.000 1.008 50 F HN 0.183 nan 8.300 nan 0.000 0.480 51 E N -0.465 119.854 120.200 0.198 0.000 2.204 51 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 51 E C 2.431 179.079 176.600 0.080 0.000 0.989 51 E CA 0.820 57.286 56.400 0.110 0.000 0.824 51 E CB -0.477 29.265 29.700 0.071 0.000 0.756 51 E HN 0.405 nan 8.360 nan 0.000 0.477 52 G N -0.337 108.512 108.800 0.081 0.000 2.744 52 G HA2 0.044 4.003 3.960 -0.000 0.000 0.211 52 G HA3 0.044 4.003 3.960 -0.000 0.000 0.211 52 G C 1.072 176.010 174.900 0.062 0.000 1.143 52 G CA 0.413 45.549 45.100 0.059 0.000 0.788 52 G HN 0.414 nan 8.290 nan 0.000 0.534 53 G N -0.649 108.201 108.800 0.083 0.000 2.176 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 53 G C 0.436 175.377 174.900 0.069 0.000 0.986 53 G CA 0.044 45.182 45.100 0.064 0.000 0.643 53 G HN 0.628 nan 8.290 nan 0.000 0.522 54 I N 1.600 122.234 120.570 0.106 0.000 3.058 54 I HA 0.270 4.440 4.170 -0.000 0.000 0.299 54 I C 0.397 176.563 176.117 0.083 0.000 1.238 54 I CA -0.329 61.035 61.300 0.106 0.000 1.423 54 I CB 0.637 38.734 38.000 0.162 0.000 1.330 54 I HN 0.174 nan 8.210 nan 0.000 0.589 55 D N 6.408 126.839 120.400 0.052 0.000 2.411 55 D HA 0.104 4.744 4.640 -0.000 0.000 0.225 55 D C 0.909 177.230 176.300 0.036 0.000 1.156 55 D CA -0.018 53.994 54.000 0.020 0.000 0.874 55 D CB 0.592 41.387 40.800 -0.007 0.000 1.034 55 D HN 0.500 nan 8.370 nan 0.000 0.502 56 K N 2.343 122.752 120.400 0.015 0.000 2.173 56 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 56 K C 1.581 178.205 176.600 0.042 0.000 1.046 56 K CA 1.152 57.449 56.287 0.016 0.000 0.929 56 K CB 0.196 32.623 32.500 -0.121 0.000 0.720 56 K HN 0.330 nan 8.250 nan 0.000 0.453 57 R N 0.534 121.056 120.500 0.037 0.000 2.241 57 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 57 R C 1.667 178.028 176.300 0.101 0.000 1.101 57 R CA 1.056 57.201 56.100 0.075 0.000 0.995 57 R CB 0.052 30.382 30.300 0.050 0.000 0.870 57 R HN 0.108 nan 8.270 nan 0.000 0.463 58 K N -0.067 120.365 120.400 0.053 0.000 2.393 58 K HA 0.130 4.450 4.320 -0.000 0.000 0.193 58 K C -0.035 176.680 176.600 0.190 0.000 1.026 58 K CA 0.111 56.422 56.287 0.040 0.000 1.064 58 K CB 0.353 32.805 32.500 -0.079 0.000 0.833 58 K HN 0.108 nan 8.250 nan 0.000 0.521 59 L N 1.803 123.120 121.223 0.157 0.000 2.349 59 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 59 L C -0.289 176.637 176.870 0.094 0.000 1.115 59 L CA -0.585 54.339 54.840 0.141 0.000 0.820 59 L CB 1.257 43.402 42.059 0.144 0.000 1.135 59 L HN -0.233 nan 8.230 nan 0.000 0.445 60 V N 3.995 123.919 119.914 0.016 0.000 2.483 60 V HA 0.317 4.437 4.120 -0.000 0.000 0.297 60 V C -0.154 175.896 176.094 -0.073 0.000 1.027 60 V CA -0.503 61.720 62.300 -0.129 0.000 0.855 60 V CB 1.831 33.319 31.823 -0.559 0.000 0.995 60 V HN 0.690 nan 8.190 nan 0.000 0.424 61 M N 5.384 124.964 119.600 -0.033 0.000 2.108 61 M HA 0.398 4.878 4.480 -0.000 0.000 0.354 61 M C -0.213 176.093 176.300 0.011 0.000 1.229 61 M CA 0.026 55.328 55.300 0.002 0.000 1.081 61 M CB 0.667 33.272 32.600 0.008 0.000 1.606 61 M HN 0.702 nan 8.290 nan 0.000 0.467 62 N N 3.470 122.194 118.700 0.042 0.000 2.444 62 N HA 0.364 5.104 4.740 -0.000 0.000 0.271 62 N C 0.848 176.391 175.510 0.055 0.000 1.069 62 N CA 1.378 54.466 53.050 0.063 0.000 0.965 62 N CB 0.823 39.367 38.487 0.096 0.000 1.092 62 N HN 0.967 nan 8.380 nan 0.000 0.476 63 G N 4.194 113.032 108.800 0.063 0.000 3.163 63 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.227 63 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.227 63 G C 0.250 175.227 174.900 0.128 0.000 1.300 63 G CA -0.022 45.124 45.100 0.076 0.000 0.867 63 G HN 0.621 nan 8.290 nan 0.000 0.533 64 R N 1.548 122.103 120.500 0.092 0.000 2.893 64 R HA 0.430 4.770 4.340 -0.000 0.000 0.243 64 R C 1.595 177.931 176.300 0.061 0.000 1.481 64 R CA 0.293 56.450 56.100 0.096 0.000 1.250 64 R CB 0.179 30.519 30.300 0.066 0.000 1.213 64 R HN 0.343 nan 8.270 nan 0.000 0.609 65 V N 1.609 121.569 119.914 0.076 0.000 2.515 65 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 65 V C 1.781 177.777 176.094 -0.164 0.000 1.058 65 V CA 2.198 64.460 62.300 -0.063 0.000 1.064 65 V CB -0.330 31.418 31.823 -0.125 0.000 0.675 65 V HN 0.550 nan 8.190 nan 0.000 0.461 66 D N 0.643 120.997 120.400 -0.077 0.000 2.097 66 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 66 D C 1.958 178.241 176.300 -0.028 0.000 0.989 66 D CA 1.525 55.472 54.000 -0.089 0.000 0.827 66 D CB -0.664 40.212 40.800 0.127 0.000 0.966 66 D HN 0.426 nan 8.370 nan 0.000 0.456 67 I N 1.060 121.672 120.570 0.069 0.000 2.208 67 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 67 I C 2.654 178.791 176.117 0.033 0.000 1.097 67 I CA 1.231 62.593 61.300 0.104 0.000 1.363 67 I CB -0.421 37.623 38.000 0.074 0.000 1.051 67 I HN 0.060 nan 8.210 nan 0.000 0.413 68 A N 1.236 124.031 122.820 -0.043 0.000 1.883 68 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 68 A C 2.299 179.800 177.584 -0.139 0.000 1.186 68 A CA 1.506 53.501 52.037 -0.070 0.000 0.624 68 A CB -0.910 18.034 19.000 -0.092 0.000 0.822 68 A HN 0.387 nan 8.150 nan 0.000 0.444 69 L N -2.110 118.922 121.223 -0.318 0.000 2.042 69 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 69 L C 2.010 178.653 176.870 -0.377 0.000 1.076 69 L CA 1.196 55.747 54.840 -0.483 0.000 0.749 69 L CB -0.540 40.966 42.059 -0.921 0.000 0.893 69 L HN 0.375 nan 8.230 nan 0.000 0.432 70 F N -1.127 118.801 119.950 -0.036 0.000 2.797 70 F HA 0.040 4.567 4.527 -0.000 0.000 0.302 70 F C 1.860 177.676 175.800 0.028 0.000 1.130 70 F CA 0.210 58.209 58.000 -0.003 0.000 1.387 70 F CB -0.276 38.726 39.000 0.003 0.000 1.107 70 F HN -0.079 nan 8.300 nan 0.000 0.577 71 S N -1.537 114.255 115.700 0.153 0.000 2.603 71 S HA 0.065 4.535 4.470 -0.000 0.000 0.232 71 S C 0.787 175.433 174.600 0.077 0.000 1.016 71 S CA 0.202 58.519 58.200 0.194 0.000 0.976 71 S CB 0.014 63.360 63.200 0.243 0.000 0.921 71 S HN 0.272 nan 8.310 nan 0.000 0.516 72 T N 1.954 116.485 114.554 -0.038 0.000 4.358 72 T HA -0.161 4.189 4.350 -0.000 0.000 0.326 72 T C -0.119 174.343 174.700 -0.397 0.000 0.793 72 T CA 0.547 62.526 62.100 -0.203 0.000 1.973 72 T CB -1.832 66.919 68.868 -0.195 0.000 1.915 72 T HN 0.454 nan 8.240 nan 0.000 0.920 73 I N 1.808 122.235 120.570 -0.237 0.000 2.312 73 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 73 I C 1.091 177.112 176.117 -0.161 0.000 1.008 73 I CA -0.762 60.427 61.300 -0.186 0.000 1.226 73 I CB 1.015 39.011 38.000 -0.007 0.000 1.371 73 I HN 0.213 nan 8.210 nan 0.000 0.468 74 H N 6.099 125.220 119.070 0.086 0.000 2.524 74 H HA 0.294 4.850 4.556 -0.000 0.000 0.280 74 H C -0.085 175.287 175.328 0.073 0.000 1.018 74 H CA 0.123 56.219 56.048 0.080 0.000 1.165 74 H CB 0.035 29.895 29.762 0.163 0.000 1.411 74 H HN 0.421 nan 8.280 nan 0.000 0.569 75 R N 0.776 121.361 120.500 0.141 0.000 2.513 75 R HA 0.477 4.817 4.340 -0.000 0.000 0.301 75 R C -0.771 175.541 176.300 0.020 0.000 0.968 75 R CA -0.791 55.376 56.100 0.111 0.000 0.872 75 R CB 2.960 33.305 30.300 0.075 0.000 1.177 75 R HN -0.020 nan 8.270 nan 0.000 0.444 76 V N -0.128 119.795 119.914 0.015 0.000 2.876 76 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 76 V C -1.071 175.015 176.094 -0.012 0.000 1.085 76 V CA -0.991 61.303 62.300 -0.010 0.000 0.945 76 V CB 2.041 33.856 31.823 -0.013 0.000 1.017 76 V HN 0.633 nan 8.190 nan 0.000 0.428 77 Q N 3.081 122.879 119.800 -0.003 0.000 2.348 77 Q HA 0.645 4.985 4.340 -0.000 0.000 0.265 77 Q C -1.373 174.638 176.000 0.018 0.000 0.998 77 Q CA -0.380 55.428 55.803 0.010 0.000 0.831 77 Q CB 1.517 30.321 28.738 0.110 0.000 1.251 77 Q HN 0.914 nan 8.270 nan 0.000 0.456 78 L N 7.039 128.253 121.223 -0.014 0.000 2.255 78 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 78 L C -2.042 174.819 176.870 -0.016 0.000 1.046 78 L CA -2.105 52.741 54.840 0.010 0.000 0.816 78 L CB 1.154 43.229 42.059 0.027 0.000 1.197 78 L HN 0.501 nan 8.230 nan 0.000 0.427 79 P HA -0.032 nan 4.420 nan 0.000 0.270 79 P C -0.131 177.165 177.300 -0.007 0.000 1.223 79 P CA -0.130 62.971 63.100 0.001 0.000 0.785 79 P CB 0.648 32.344 31.700 -0.007 0.000 0.923 80 S N 1.175 116.905 115.700 0.050 0.000 2.537 80 S HA 0.353 4.823 4.470 -0.000 0.000 0.286 80 S C 1.382 175.990 174.600 0.013 0.000 1.299 80 S CA 0.950 59.182 58.200 0.054 0.000 1.067 80 S CB -1.362 61.954 63.200 0.193 0.000 0.864 80 S HN 0.857 nan 8.310 nan 0.000 0.494 81 G N 2.980 111.772 108.800 -0.014 0.000 2.195 81 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 81 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 81 G C 0.493 175.332 174.900 -0.103 0.000 0.984 81 G CA 0.505 45.580 45.100 -0.041 0.000 0.633 81 G HN 0.971 nan 8.290 nan 0.000 0.525 82 S N -0.840 114.773 115.700 -0.144 0.000 2.337 82 S HA 0.768 5.238 4.470 -0.000 0.000 0.258 82 S C 0.580 175.030 174.600 -0.250 0.000 1.178 82 S CA -0.473 57.530 58.200 -0.329 0.000 1.023 82 S CB 0.037 63.000 63.200 -0.395 0.000 1.136 82 S HN 0.437 nan 8.310 nan 0.000 0.458 83 F N 2.349 122.302 119.950 0.006 0.000 2.595 83 F HA 0.233 4.759 4.527 -0.000 0.000 0.359 83 F C 1.264 177.060 175.800 -0.007 0.000 1.147 83 F CA -0.345 57.657 58.000 0.004 0.000 1.341 83 F CB -0.073 38.935 39.000 0.014 0.000 1.104 83 F HN 0.405 nan 8.300 nan 0.000 0.603 84 S N 1.941 117.754 115.700 0.189 0.000 2.586 84 S HA 0.382 4.852 4.470 -0.000 0.000 0.274 84 S C -2.079 172.564 174.600 0.073 0.000 1.281 84 S CA -1.259 56.993 58.200 0.087 0.000 1.035 84 S CB 1.757 64.989 63.200 0.055 0.000 0.962 84 S HN 0.330 nan 8.310 nan 0.000 0.512 85 P HA -0.067 nan 4.420 nan 0.000 0.215 85 P C 1.921 179.222 177.300 0.001 0.000 1.153 85 P CA 2.429 65.533 63.100 0.007 0.000 0.853 85 P CB -0.250 31.438 31.700 -0.021 0.000 0.788 86 K N 0.329 120.729 120.400 0.000 0.000 2.044 86 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 86 K C 2.125 178.714 176.600 -0.018 0.000 1.049 86 K CA 2.084 58.365 56.287 -0.010 0.000 0.927 86 K CB -1.847 30.649 32.500 -0.007 0.000 0.713 86 K HN 0.294 nan 8.250 nan 0.000 0.443 87 Q N -0.451 119.347 119.800 -0.003 0.000 2.002 87 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 87 Q C 2.376 178.341 176.000 -0.059 0.000 0.988 87 Q CA 1.913 57.703 55.803 -0.022 0.000 0.843 87 Q CB -0.388 28.360 28.738 0.017 0.000 0.908 87 Q HN 0.665 nan 8.270 nan 0.000 0.420 88 I N 0.113 120.668 120.570 -0.026 0.000 2.226 88 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 88 I C 2.661 178.773 176.117 -0.007 0.000 1.100 88 I CA 1.139 62.440 61.300 0.003 0.000 1.374 88 I CB -0.347 37.674 38.000 0.035 0.000 1.057 88 I HN 0.187 nan 8.210 nan 0.000 0.413 89 R N 1.188 121.672 120.500 -0.027 0.000 2.096 89 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 89 R C 2.403 178.661 176.300 -0.070 0.000 1.127 89 R CA 1.470 57.546 56.100 -0.039 0.000 0.968 89 R CB -0.217 30.061 30.300 -0.036 0.000 0.861 89 R HN 0.361 nan 8.270 nan 0.000 0.440 90 A N 0.742 123.507 122.820 -0.091 0.000 1.908 90 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 90 A C 2.143 179.613 177.584 -0.190 0.000 1.181 90 A CA 1.721 53.690 52.037 -0.113 0.000 0.627 90 A CB -0.396 18.543 19.000 -0.101 0.000 0.818 90 A HN 0.281 nan 8.150 nan 0.000 0.445 91 R N -1.766 118.539 120.500 -0.325 0.000 2.112 91 R HA 0.141 4.481 4.340 -0.000 0.000 0.216 91 R C -0.730 175.135 176.300 -0.726 0.000 1.080 91 R CA 0.732 56.454 56.100 -0.630 0.000 0.996 91 R CB -0.131 29.572 30.300 -0.995 0.000 0.902 91 R HN 0.338 nan 8.270 nan 0.000 0.449 92 F N 0.389 120.309 119.950 -0.049 0.000 2.550 92 F HA 0.440 4.967 4.527 -0.000 0.000 0.348 92 F C -1.929 173.810 175.800 -0.100 0.000 1.219 92 F CA -2.857 55.129 58.000 -0.023 0.000 1.203 92 F CB 1.853 40.785 39.000 -0.114 0.000 1.436 92 F HN -0.048 nan 8.300 nan 0.000 0.541 93 P HA -0.196 nan 4.420 nan 0.000 0.221 93 P C 1.607 178.893 177.300 -0.022 0.000 1.145 93 P CA 1.462 64.573 63.100 0.018 0.000 0.795 93 P CB -0.159 31.554 31.700 0.021 0.000 0.775 94 H N -1.500 117.531 119.070 -0.066 0.000 2.547 94 H HA 0.089 4.645 4.556 -0.000 0.000 0.272 94 H C 0.566 175.757 175.328 -0.229 0.000 0.989 94 H CA 0.107 56.049 56.048 -0.176 0.000 1.214 94 H CB -1.022 28.604 29.762 -0.228 0.000 1.389 94 H HN 0.134 nan 8.280 nan 0.000 0.577 95 L N 2.620 123.469 121.223 -0.624 0.000 2.397 95 L HA 0.108 4.448 4.340 -0.000 0.000 0.271 95 L C 0.330 177.036 176.870 -0.273 0.000 1.148 95 L CA -0.205 54.381 54.840 -0.424 0.000 0.825 95 L CB 0.643 42.497 42.059 -0.342 0.000 1.117 95 L HN 0.218 nan 8.230 nan 0.000 0.456 96 H N 4.584 123.638 119.070 -0.027 0.000 2.604 96 H HA 0.411 4.967 4.556 -0.000 0.000 0.306 96 H C -0.309 175.033 175.328 0.023 0.000 1.075 96 H CA -0.199 55.867 56.048 0.030 0.000 1.357 96 H CB 1.165 30.965 29.762 0.063 0.000 1.426 96 H HN 0.384 nan 8.280 nan 0.000 0.470 97 I N 2.527 123.154 120.570 0.096 0.000 2.362 97 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 97 I C 0.860 176.820 176.117 -0.263 0.000 0.994 97 I CA -0.679 60.599 61.300 -0.035 0.000 1.158 97 I CB 1.944 39.913 38.000 -0.052 0.000 1.315 97 I HN 0.488 nan 8.210 nan 0.000 0.451 98 G N 5.698 114.219 108.800 -0.466 0.000 2.420 98 G HA2 0.636 4.596 3.960 -0.000 0.000 0.331 98 G HA3 0.636 4.596 3.960 -0.000 0.000 0.331 98 G C -0.713 173.891 174.900 -0.493 0.000 1.168 98 G CA -0.607 43.821 45.100 -1.120 0.000 0.936 98 G HN 0.392 nan 8.290 nan 0.000 0.479 99 R N 0.995 121.236 120.500 -0.432 0.000 2.480 99 R HA 0.400 4.740 4.340 -0.000 0.000 0.306 99 R C -0.624 175.567 176.300 -0.180 0.000 0.958 99 R CA -0.589 55.381 56.100 -0.216 0.000 0.861 99 R CB 1.936 32.140 30.300 -0.159 0.000 1.171 99 R HN 0.482 nan 8.270 nan 0.000 0.445 100 S N 2.292 117.907 115.700 -0.141 0.000 2.422 100 S HA 0.247 4.717 4.470 -0.000 0.000 0.283 100 S C 0.440 174.832 174.600 -0.347 0.000 1.163 100 S CA -0.674 57.413 58.200 -0.188 0.000 1.054 100 S CB 0.581 63.721 63.200 -0.099 0.000 0.967 100 S HN 0.414 nan 8.310 nan 0.000 0.499 101 V N 1.649 121.320 119.914 -0.405 0.000 2.919 101 V HA 0.639 4.759 4.120 -0.000 0.000 0.316 101 V C -0.088 175.660 176.094 -0.577 0.000 1.077 101 V CA -0.685 61.380 62.300 -0.392 0.000 0.977 101 V CB 1.530 33.300 31.823 -0.088 0.000 1.039 101 V HN 0.906 nan 8.190 nan 0.000 0.441 102 H N 1.524 120.686 119.070 0.153 0.000 3.182 102 H HA 0.447 5.003 4.556 -0.000 0.000 0.254 102 H C 0.355 175.846 175.328 0.272 0.000 1.197 102 H CA 0.640 56.782 56.048 0.157 0.000 1.061 102 H CB 0.768 30.558 29.762 0.046 0.000 1.722 102 H HN 0.948 nan 8.280 nan 0.000 0.662 103 S N -0.194 115.690 115.700 0.306 0.000 2.615 103 S HA 0.191 4.661 4.470 -0.000 0.000 0.269 103 S C 0.430 175.061 174.600 0.053 0.000 1.161 103 S CA -0.838 57.476 58.200 0.190 0.000 0.817 103 S CB 1.675 64.949 63.200 0.124 0.000 1.131 103 S HN -0.002 nan 8.310 nan 0.000 0.467 104 L N 0.931 122.146 121.223 -0.013 0.000 2.027 104 L HA 0.047 4.387 4.340 -0.000 0.000 0.206 104 L C 2.314 179.160 176.870 -0.040 0.000 1.074 104 L CA 2.888 57.685 54.840 -0.072 0.000 0.745 104 L CB -1.255 40.763 42.059 -0.070 0.000 0.898 104 L HN 1.088 nan 8.230 nan 0.000 0.433 105 E N 0.532 120.725 120.200 -0.012 0.000 2.110 105 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 105 E C 2.103 178.699 176.600 -0.006 0.000 0.988 105 E CA 1.853 58.248 56.400 -0.008 0.000 0.804 105 E CB -0.164 29.538 29.700 0.003 0.000 0.745 105 E HN 0.602 nan 8.360 nan 0.000 0.458 106 E N -0.724 119.480 120.200 0.007 0.000 2.150 106 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 106 E C 1.862 178.450 176.600 -0.020 0.000 0.985 106 E CA 0.983 57.385 56.400 0.003 0.000 0.814 106 E CB -0.214 29.501 29.700 0.025 0.000 0.752 106 E HN 0.320 nan 8.360 nan 0.000 0.466 107 A N 0.747 123.549 122.820 -0.030 0.000 1.873 107 A HA -0.144 4.175 4.320 -0.000 0.000 0.215 107 A C 2.436 179.993 177.584 -0.046 0.000 1.186 107 A CA 1.755 53.762 52.037 -0.050 0.000 0.616 107 A CB -0.946 18.001 19.000 -0.089 0.000 0.823 107 A HN 0.303 nan 8.150 nan 0.000 0.442 108 V N -2.124 117.765 119.914 -0.042 0.000 2.515 108 V HA -0.245 3.874 4.120 -0.000 0.000 0.250 108 V C 2.411 178.490 176.094 -0.025 0.000 1.058 108 V CA 2.372 64.652 62.300 -0.034 0.000 1.064 108 V CB -1.186 30.618 31.823 -0.031 0.000 0.675 108 V HN 0.499 nan 8.190 nan 0.000 0.461 109 Q N 1.423 121.210 119.800 -0.022 0.000 2.119 109 Q HA 0.027 4.367 4.340 -0.000 0.000 0.201 109 Q C 2.188 178.174 176.000 -0.022 0.000 0.972 109 Q CA 2.198 57.991 55.803 -0.017 0.000 0.847 109 Q CB -0.806 27.925 28.738 -0.012 0.000 0.903 109 Q HN 0.699 nan 8.270 nan 0.000 0.433 110 A N 0.390 123.192 122.820 -0.031 0.000 1.902 110 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 110 A C 2.039 179.600 177.584 -0.038 0.000 1.181 110 A CA 1.737 53.749 52.037 -0.041 0.000 0.623 110 A CB -0.739 18.225 19.000 -0.061 0.000 0.818 110 A HN 0.599 nan 8.150 nan 0.000 0.443 111 E N -0.043 120.137 120.200 -0.032 0.000 2.106 111 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 111 E C 1.889 178.479 176.600 -0.017 0.000 0.984 111 E CA 1.274 57.661 56.400 -0.022 0.000 0.806 111 E CB -0.100 29.589 29.700 -0.019 0.000 0.750 111 E HN 0.619 nan 8.360 nan 0.000 0.458 112 K N 0.362 120.752 120.400 -0.017 0.000 2.097 112 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 112 K C 1.555 178.148 176.600 -0.012 0.000 1.050 112 K CA 1.227 57.506 56.287 -0.013 0.000 0.938 112 K CB 0.001 32.494 32.500 -0.012 0.000 0.718 112 K HN 0.158 nan 8.250 nan 0.000 0.442 113 E N 0.954 121.145 120.200 -0.015 0.000 2.416 113 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 113 E C -0.677 175.914 176.600 -0.016 0.000 1.091 113 E CA -0.076 56.316 56.400 -0.013 0.000 0.889 113 E CB 0.002 29.695 29.700 -0.011 0.000 1.015 113 E HN 0.159 nan 8.360 nan 0.000 0.479 114 D N -0.233 120.158 120.400 -0.016 0.000 2.800 114 D HA -0.191 4.449 4.640 -0.000 0.000 0.232 114 D C -0.625 175.663 176.300 -0.020 0.000 1.137 114 D CA 0.676 54.667 54.000 -0.014 0.000 0.718 114 D CB -1.039 39.754 40.800 -0.011 0.000 1.084 114 D HN 0.318 nan 8.370 nan 0.000 0.432 115 A N 0.043 122.841 122.820 -0.036 0.000 2.371 115 A HA 0.321 4.640 4.320 -0.000 0.000 0.257 115 A C 1.305 178.868 177.584 -0.034 0.000 1.089 115 A CA 0.217 52.214 52.037 -0.068 0.000 0.794 115 A CB 0.529 19.459 19.000 -0.116 0.000 1.029 115 A HN 0.254 nan 8.150 nan 0.000 0.488 116 D N -0.730 119.659 120.400 -0.019 0.000 2.234 116 D HA 0.103 4.743 4.640 -0.000 0.000 0.205 116 D C -0.082 176.340 176.300 0.203 0.000 0.962 116 D CA 1.988 56.057 54.000 0.116 0.000 0.855 116 D CB 0.012 40.955 40.800 0.239 0.000 0.951 116 D HN 0.687 nan 8.370 nan 0.000 0.500 117 Y N -1.962 118.335 120.300 -0.004 0.000 2.741 117 Y HA 0.433 4.983 4.550 0.000 0.000 0.339 117 Y C -1.259 174.628 175.900 -0.021 0.000 1.226 117 Y CA -1.570 56.521 58.100 -0.014 0.000 1.072 117 Y CB 0.903 39.351 38.460 -0.021 0.000 1.331 117 Y HN -0.235 nan 8.280 nan 0.000 0.453 118 V N 0.362 120.299 119.914 0.038 0.000 3.001 118 V HA 0.823 4.943 4.120 -0.000 0.000 0.314 118 V C -1.697 174.442 176.094 0.074 0.000 1.099 118 V CA -1.028 61.238 62.300 -0.057 0.000 0.989 118 V CB 1.842 33.643 31.823 -0.036 0.000 1.040 118 V HN 0.958 nan 8.190 nan 0.000 0.434 119 L N 3.694 124.919 121.223 0.003 0.000 2.324 119 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 119 L C -0.942 175.923 176.870 -0.009 0.000 1.012 119 L CA -0.534 54.314 54.840 0.013 0.000 0.859 119 L CB 0.910 42.966 42.059 -0.005 0.000 1.224 119 L HN 0.773 nan 8.230 nan 0.000 0.429 120 F N 4.458 124.338 119.950 -0.115 0.000 2.413 120 F HA 0.703 5.230 4.527 -0.000 0.000 0.359 120 F C 0.637 176.376 175.800 -0.102 0.000 1.122 120 F CA -0.610 57.317 58.000 -0.122 0.000 1.160 120 F CB 0.646 39.594 39.000 -0.087 0.000 1.146 120 F HN 0.526 nan 8.300 nan 0.000 0.514 121 G N 3.879 112.323 108.800 -0.593 0.000 2.400 121 G HA2 0.415 4.375 3.960 -0.000 0.000 0.333 121 G HA3 0.415 4.375 3.960 -0.000 0.000 0.333 121 G C -1.072 173.532 174.900 -0.492 0.000 1.143 121 G CA -0.554 44.239 45.100 -0.511 0.000 0.914 121 G HN 0.834 nan 8.290 nan 0.000 0.480 122 H N -0.388 118.508 119.070 -0.290 0.000 2.904 122 H HA -0.176 4.380 4.556 -0.000 0.000 0.333 122 H C 1.467 176.621 175.328 -0.290 0.000 1.271 122 H CA 0.689 56.614 56.048 -0.205 0.000 1.183 122 H CB -1.578 28.098 29.762 -0.145 0.000 1.519 122 H HN 0.811 nan 8.280 nan 0.000 0.441 123 V N -2.968 116.787 119.914 -0.265 0.000 2.871 123 V HA 0.140 4.259 4.120 -0.000 0.000 0.256 123 V C 0.958 176.775 176.094 -0.462 0.000 1.082 123 V CA 1.058 63.131 62.300 -0.378 0.000 1.105 123 V CB -0.105 31.439 31.823 -0.465 0.000 0.713 123 V HN 0.123 nan 8.190 nan 0.000 0.473 136 G N 0.661 109.454 108.800 -0.011 0.000 2.426 136 G HA2 0.175 4.135 3.960 -0.000 0.000 0.214 136 G HA3 0.175 4.135 3.960 -0.000 0.000 0.214 136 G C 1.629 176.546 174.900 0.029 0.000 1.156 136 G CA 1.465 46.564 45.100 -0.002 0.000 0.802 136 G HN 0.553 nan 8.290 nan 0.000 0.534 137 V N 1.094 120.946 119.914 -0.104 0.000 2.392 137 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 137 V C 2.992 179.081 176.094 -0.008 0.000 1.059 137 V CA 2.165 64.426 62.300 -0.065 0.000 1.051 137 V CB -0.486 31.310 31.823 -0.046 0.000 0.658 137 V HN 0.446 nan 8.190 nan 0.000 0.455 138 S N -0.189 115.513 115.700 0.003 0.000 2.356 138 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 138 S C 1.929 176.506 174.600 -0.039 0.000 1.032 138 S CA 1.909 60.105 58.200 -0.007 0.000 1.005 138 S CB -0.337 62.867 63.200 0.007 0.000 0.867 138 S HN 0.423 nan 8.310 nan 0.000 0.449 139 L N 1.562 122.770 121.223 -0.025 0.000 2.083 139 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 139 L C 2.123 178.772 176.870 -0.369 0.000 1.083 139 L CA 1.539 56.302 54.840 -0.128 0.000 0.752 139 L CB -0.947 41.124 42.059 0.021 0.000 0.899 139 L HN 0.448 nan 8.230 nan 0.000 0.433 140 L N -1.143 119.928 121.223 -0.254 0.000 2.013 140 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 140 L C 2.651 179.392 176.870 -0.215 0.000 1.073 140 L CA 2.284 56.946 54.840 -0.297 0.000 0.753 140 L CB -1.182 40.906 42.059 0.048 0.000 0.890 140 L HN 0.421 nan 8.230 nan 0.000 0.432 141 S N -0.985 114.643 115.700 -0.120 0.000 2.368 141 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 141 S C 1.730 176.267 174.600 -0.104 0.000 1.029 141 S CA 1.351 59.501 58.200 -0.083 0.000 0.988 141 S CB -0.498 62.676 63.200 -0.044 0.000 0.838 141 S HN 0.622 nan 8.310 nan 0.000 0.462 142 D N 1.339 121.664 120.400 -0.125 0.000 2.104 142 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 142 D C 1.951 178.166 176.300 -0.142 0.000 0.994 142 D CA 1.322 55.252 54.000 -0.116 0.000 0.830 142 D CB -0.443 40.290 40.800 -0.112 0.000 0.959 142 D HN 0.463 nan 8.370 nan 0.000 0.452 143 I N 0.860 121.293 120.570 -0.228 0.000 2.163 143 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 143 I C 2.386 178.416 176.117 -0.146 0.000 1.085 143 I CA 0.946 62.109 61.300 -0.230 0.000 1.347 143 I CB -0.178 37.584 38.000 -0.397 0.000 1.044 143 I HN -0.123 nan 8.210 nan 0.000 0.408 144 K N 0.738 121.058 120.400 -0.132 0.000 2.152 144 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 144 K C 2.044 178.612 176.600 -0.054 0.000 1.048 144 K CA 1.493 57.736 56.287 -0.074 0.000 0.933 144 K CB -0.268 32.199 32.500 -0.054 0.000 0.721 144 K HN 0.524 nan 8.250 nan 0.000 0.447 145 Q N -0.598 119.166 119.800 -0.061 0.000 2.096 145 Q HA -0.092 4.248 4.340 -0.000 0.000 0.197 145 Q C 2.474 178.450 176.000 -0.041 0.000 0.964 145 Q CA 1.690 57.467 55.803 -0.044 0.000 0.838 145 Q CB -0.093 28.619 28.738 -0.043 0.000 0.906 145 Q HN 0.316 nan 8.270 nan 0.000 0.444 146 R N 0.634 121.102 120.500 -0.053 0.000 2.093 146 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 146 R C 1.209 177.486 176.300 -0.039 0.000 1.101 146 R CA 0.844 56.916 56.100 -0.046 0.000 0.979 146 R CB -0.672 29.595 30.300 -0.055 0.000 0.877 146 R HN 0.052 nan 8.270 nan 0.000 0.441 147 I N 0.672 121.214 120.570 -0.046 0.000 2.532 147 I HA 0.205 4.374 4.170 -0.000 0.000 0.292 147 I C 1.227 177.333 176.117 -0.019 0.000 1.014 147 I CA 0.005 61.285 61.300 -0.034 0.000 1.340 147 I CB 1.587 39.562 38.000 -0.042 0.000 1.422 147 I HN 0.258 nan 8.210 nan 0.000 0.528 148 S N 4.838 120.533 115.700 -0.008 0.000 2.502 148 S HA 0.240 4.710 4.470 -0.000 0.000 0.215 148 S C 0.627 175.236 174.600 0.015 0.000 1.009 148 S CA -0.345 57.857 58.200 0.002 0.000 0.908 148 S CB 0.052 63.254 63.200 0.003 0.000 0.801 148 S HN 0.485 nan 8.310 nan 0.000 0.505 149 I N -0.001 120.580 120.570 0.020 0.000 2.677 149 I HA 0.566 4.736 4.170 -0.000 0.000 0.305 149 I C -2.735 173.415 176.117 0.056 0.000 0.988 149 I CA -2.857 58.470 61.300 0.044 0.000 1.260 149 I CB 0.149 38.180 38.000 0.052 0.000 1.410 149 I HN -0.154 nan 8.210 nan 0.000 0.523 150 P HA 0.020 nan 4.420 nan 0.000 0.264 150 P C -0.898 176.463 177.300 0.102 0.000 1.179 150 P CA 0.056 63.207 63.100 0.085 0.000 0.763 150 P CB 0.497 32.248 31.700 0.086 0.000 0.806 151 V N 5.280 125.233 119.914 0.064 0.000 2.376 151 V HA 0.260 4.380 4.120 -0.000 0.000 0.287 151 V C -0.017 176.105 176.094 0.047 0.000 1.015 151 V CA -0.540 61.795 62.300 0.058 0.000 0.834 151 V CB 1.262 33.095 31.823 0.015 0.000 1.001 151 V HN 0.368 nan 8.190 nan 0.000 0.428 152 I N 4.279 124.875 120.570 0.044 0.000 2.315 152 I HA 0.566 4.736 4.170 -0.000 0.000 0.291 152 I C 0.687 176.797 176.117 -0.011 0.000 1.006 152 I CA -0.251 61.019 61.300 -0.050 0.000 1.265 152 I CB 1.453 39.314 38.000 -0.233 0.000 1.387 152 I HN 0.639 nan 8.210 nan 0.000 0.475 153 A N 7.910 130.730 122.820 -0.000 0.000 2.309 153 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 153 A C -0.385 177.169 177.584 -0.049 0.000 1.165 153 A CA -0.360 51.690 52.037 0.022 0.000 0.821 153 A CB 0.986 20.021 19.000 0.059 0.000 1.102 153 A HN 0.773 nan 8.150 nan 0.000 0.500 154 I N 0.810 121.315 120.570 -0.108 0.000 2.865 154 I HA 0.704 4.874 4.170 -0.000 0.000 0.302 154 I C -0.046 175.969 176.117 -0.169 0.000 1.140 154 I CA 0.072 61.288 61.300 -0.140 0.000 1.021 154 I CB 2.312 40.196 38.000 -0.195 0.000 1.233 154 I HN 1.357 nan 8.210 nan 0.000 0.427 155 G N 4.100 112.845 108.800 -0.091 0.000 2.768 155 G HA2 0.371 4.331 3.960 -0.000 0.000 0.666 155 G HA3 0.371 4.331 3.960 -0.000 0.000 0.666 155 G C 0.389 175.423 174.900 0.224 0.000 1.162 155 G CA -0.373 44.727 45.100 0.000 0.000 1.226 155 G HN 1.815 nan 8.290 nan 0.000 0.535 156 G N 0.836 109.761 108.800 0.208 0.000 2.160 156 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.251 156 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.251 156 G C 0.720 175.753 174.900 0.222 0.000 1.008 156 G CA 0.820 46.056 45.100 0.226 0.000 0.724 156 G HN 1.336 nan 8.290 nan 0.000 0.514 157 M N 1.642 121.380 119.600 0.230 0.000 2.269 157 M HA 0.339 4.819 4.480 -0.000 0.000 0.350 157 M C 0.973 177.447 176.300 0.291 0.000 1.429 157 M CA 1.059 56.507 55.300 0.246 0.000 1.063 157 M CB -0.221 32.469 32.600 0.151 0.000 1.841 157 M HN 0.702 nan 8.290 nan 0.000 0.455 158 T N 1.138 115.835 114.554 0.239 0.000 2.903 158 T HA 0.528 4.878 4.350 -0.000 0.000 0.299 158 T C -2.421 172.310 174.700 0.052 0.000 1.093 158 T CA -1.662 60.533 62.100 0.158 0.000 1.002 158 T CB 2.161 71.014 68.868 -0.024 0.000 1.127 158 T HN 0.237 nan 8.240 nan 0.000 0.488 159 P HA -0.093 nan 4.420 nan 0.000 0.217 159 P C 1.026 178.281 177.300 -0.075 0.000 1.148 159 P CA 1.065 64.052 63.100 -0.189 0.000 0.828 159 P CB 0.037 31.543 31.700 -0.323 0.000 0.783 160 D N -0.803 119.545 120.400 -0.087 0.000 2.178 160 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 160 D C 1.626 177.897 176.300 -0.050 0.000 0.974 160 D CA 1.000 54.959 54.000 -0.069 0.000 0.841 160 D CB -0.179 40.568 40.800 -0.089 0.000 0.953 160 D HN 0.315 nan 8.370 nan 0.000 0.478 161 R N 0.158 120.624 120.500 -0.057 0.000 2.334 161 R HA 0.222 4.562 4.340 -0.000 0.000 0.216 161 R C 2.293 178.671 176.300 0.130 0.000 0.905 161 R CA -0.195 55.893 56.100 -0.021 0.000 1.064 161 R CB 0.243 30.373 30.300 -0.284 0.000 1.046 161 R HN 0.138 nan 8.270 nan 0.000 0.508 162 L N 0.559 121.849 121.223 0.111 0.000 2.079 162 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 162 L C 3.184 180.124 176.870 0.116 0.000 1.081 162 L CA 1.963 56.886 54.840 0.139 0.000 0.752 162 L CB -0.898 41.236 42.059 0.124 0.000 0.896 162 L HN 0.296 nan 8.230 nan 0.000 0.433 163 R N 0.794 121.345 120.500 0.085 0.000 2.083 163 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 163 R C 1.761 178.114 176.300 0.089 0.000 1.137 163 R CA 2.277 58.420 56.100 0.072 0.000 0.951 163 R CB -1.732 28.598 30.300 0.050 0.000 0.851 163 R HN 0.451 nan 8.270 nan 0.000 0.434 164 D N 0.248 120.718 120.400 0.118 0.000 2.104 164 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 164 D C 1.966 178.348 176.300 0.137 0.000 0.994 164 D CA 1.659 55.743 54.000 0.140 0.000 0.830 164 D CB -0.269 40.661 40.800 0.218 0.000 0.959 164 D HN 0.244 nan 8.370 nan 0.000 0.452 165 V N 0.630 120.648 119.914 0.172 0.000 2.343 165 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 165 V C 2.684 178.832 176.094 0.090 0.000 1.051 165 V CA 2.486 64.867 62.300 0.135 0.000 1.036 165 V CB -1.078 30.848 31.823 0.171 0.000 0.654 165 V HN 0.401 nan 8.190 nan 0.000 0.451 166 K N -0.552 119.901 120.400 0.088 0.000 2.057 166 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 166 K C 2.019 178.650 176.600 0.051 0.000 1.049 166 K CA 1.553 57.879 56.287 0.065 0.000 0.931 166 K CB -0.773 31.764 32.500 0.062 0.000 0.714 166 K HN 0.547 nan 8.250 nan 0.000 0.440 167 Q N -0.180 119.653 119.800 0.054 0.000 2.062 167 Q HA -0.149 4.190 4.340 -0.000 0.000 0.209 167 Q C 2.478 178.496 176.000 0.031 0.000 0.996 167 Q CA 1.934 57.762 55.803 0.042 0.000 0.859 167 Q CB -0.872 27.894 28.738 0.047 0.000 0.920 167 Q HN 0.657 nan 8.270 nan 0.000 0.415 168 A N -0.194 122.645 122.820 0.033 0.000 2.076 168 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 168 A C 1.629 179.217 177.584 0.006 0.000 1.160 168 A CA 1.843 53.888 52.037 0.014 0.000 0.653 168 A CB -0.510 18.497 19.000 0.011 0.000 0.801 168 A HN 0.586 nan 8.150 nan 0.000 0.455 169 G N -2.810 106.001 108.800 0.018 0.000 2.138 169 G HA2 0.201 4.161 3.960 -0.000 0.000 0.193 169 G HA3 0.201 4.161 3.960 -0.000 0.000 0.193 169 G C 0.315 175.227 174.900 0.019 0.000 0.998 169 G CA 0.200 45.309 45.100 0.015 0.000 0.668 169 G HN 1.595 nan 8.290 nan 0.000 0.516 170 A N 0.180 123.018 122.820 0.029 0.000 2.540 170 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 170 A C 1.154 178.762 177.584 0.041 0.000 1.061 170 A CA 0.896 52.954 52.037 0.036 0.000 0.758 170 A CB 0.273 19.304 19.000 0.052 0.000 0.991 170 A HN 0.259 nan 8.150 nan 0.000 0.502 171 D N 1.063 121.487 120.400 0.039 0.000 2.355 171 D HA 0.245 4.885 4.640 -0.000 0.000 0.218 171 D C 0.841 177.179 176.300 0.063 0.000 1.004 171 D CA 1.585 55.613 54.000 0.046 0.000 0.880 171 D CB 0.419 41.244 40.800 0.042 0.000 0.911 171 D HN 0.815 nan 8.370 nan 0.000 0.528 172 G N 0.586 109.419 108.800 0.056 0.000 2.356 172 G HA2 0.438 4.398 3.960 -0.000 0.000 0.294 172 G HA3 0.438 4.398 3.960 -0.000 0.000 0.294 172 G C -1.609 173.314 174.900 0.037 0.000 1.423 172 G CA -0.808 44.340 45.100 0.080 0.000 0.806 172 G HN 0.091 nan 8.290 nan 0.000 0.527 173 I N -2.575 118.028 120.570 0.056 0.000 2.934 173 I HA 0.944 5.114 4.170 -0.000 0.000 0.306 173 I C -0.137 175.961 176.117 -0.031 0.000 1.110 173 I CA -1.490 59.815 61.300 0.008 0.000 1.019 173 I CB 2.379 40.409 38.000 0.050 0.000 1.227 173 I HN 1.029 nan 8.210 nan 0.000 0.434 174 A N 4.100 126.864 122.820 -0.094 0.000 2.355 174 A HA 0.856 5.176 4.320 -0.000 0.000 0.317 174 A C -0.990 176.516 177.584 -0.130 0.000 1.094 174 A CA -0.634 51.332 52.037 -0.118 0.000 0.764 174 A CB 1.713 20.587 19.000 -0.211 0.000 1.230 174 A HN 0.596 nan 8.150 nan 0.000 0.448 175 V N 3.354 123.183 119.914 -0.142 0.000 2.577 175 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 175 V C 0.504 176.591 176.094 -0.011 0.000 1.042 175 V CA -0.344 61.853 62.300 -0.170 0.000 0.872 175 V CB 1.390 32.912 31.823 -0.501 0.000 0.998 175 V HN 1.144 nan 8.190 nan 0.000 0.423 176 M N 3.063 122.692 119.600 0.048 0.000 2.808 176 M HA 0.065 4.545 4.480 -0.000 0.000 0.184 176 M C 2.202 178.644 176.300 0.238 0.000 1.446 176 M CA 1.655 57.054 55.300 0.166 0.000 1.397 176 M CB 0.424 33.064 32.600 0.066 0.000 0.918 176 M HN 0.739 nan 8.290 nan 0.000 0.515 177 S N 0.122 115.913 115.700 0.151 0.000 2.400 177 S HA -0.072 4.398 4.470 -0.000 0.000 0.232 177 S C 1.872 176.555 174.600 0.138 0.000 1.025 177 S CA 1.225 59.515 58.200 0.149 0.000 0.993 177 S CB -1.597 61.666 63.200 0.105 0.000 0.808 177 S HN 0.745 nan 8.310 nan 0.000 0.478 178 G N 0.748 109.626 108.800 0.130 0.000 2.527 178 G HA2 0.065 4.025 3.960 -0.000 0.000 0.219 178 G HA3 0.065 4.025 3.960 -0.000 0.000 0.219 178 G C 1.198 176.213 174.900 0.191 0.000 1.117 178 G CA 0.989 46.206 45.100 0.194 0.000 0.759 178 G HN 0.621 nan 8.290 nan 0.000 0.556 179 I N -2.126 118.482 120.570 0.063 0.000 3.650 179 I HA 0.232 4.402 4.170 -0.000 0.000 0.261 179 I C 1.647 177.660 176.117 -0.174 0.000 1.154 179 I CA -0.151 61.091 61.300 -0.097 0.000 1.418 179 I CB 0.103 37.912 38.000 -0.318 0.000 1.539 179 I HN -0.011 nan 8.210 nan 0.000 0.449 180 F N 1.059 121.029 119.950 0.033 0.000 2.451 180 F HA -0.063 4.464 4.527 0.000 0.000 0.299 180 F C 2.356 178.172 175.800 0.027 0.000 1.101 180 F CA 0.871 58.887 58.000 0.026 0.000 1.436 180 F CB -0.314 38.697 39.000 0.018 0.000 1.074 180 F HN -0.054 nan 8.300 nan 0.000 0.553 181 S N -1.453 114.348 115.700 0.168 0.000 2.535 181 S HA 0.029 4.499 4.470 -0.000 0.000 0.214 181 S C 0.938 175.579 174.600 0.069 0.000 0.980 181 S CA -0.092 58.174 58.200 0.111 0.000 0.907 181 S CB -0.115 63.143 63.200 0.097 0.000 0.790 181 S HN 0.191 nan 8.310 nan 0.000 0.510 182 S N 1.107 116.837 115.700 0.051 0.000 2.585 182 S HA 0.492 4.962 4.470 -0.000 0.000 0.273 182 S C 1.205 175.816 174.600 0.018 0.000 1.339 182 S CA -0.113 58.103 58.200 0.026 0.000 1.028 182 S CB 1.089 64.296 63.200 0.012 0.000 0.906 182 S HN 0.340 nan 8.310 nan 0.000 0.528 183 A N 2.818 125.646 122.820 0.012 0.000 2.119 183 A HA 0.216 4.536 4.320 -0.000 0.000 0.216 183 A C 0.866 178.451 177.584 0.002 0.000 1.152 183 A CA 0.741 52.784 52.037 0.010 0.000 0.708 183 A CB -0.230 18.774 19.000 0.007 0.000 0.805 183 A HN 0.766 nan 8.150 nan 0.000 0.460 184 E N -1.106 119.091 120.200 -0.006 0.000 3.386 184 E HA 0.325 4.675 4.350 -0.000 0.000 0.236 184 E C -2.238 174.346 176.600 -0.027 0.000 1.227 184 E CA -2.005 54.387 56.400 -0.014 0.000 0.970 184 E CB 0.908 30.600 29.700 -0.013 0.000 1.343 184 E HN 0.078 nan 8.360 nan 0.000 0.397 185 P HA -0.239 nan 4.420 nan 0.000 0.217 185 P C 1.273 178.520 177.300 -0.088 0.000 1.158 185 P CA 0.758 63.799 63.100 -0.099 0.000 0.887 185 P CB 0.241 31.857 31.700 -0.140 0.000 0.792 186 L N -0.264 120.923 121.223 -0.061 0.000 2.046 186 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 186 L C 2.068 178.922 176.870 -0.027 0.000 1.077 186 L CA 2.027 56.840 54.840 -0.045 0.000 0.747 186 L CB -1.282 40.758 42.059 -0.032 0.000 0.896 186 L HN -0.120 nan 8.230 nan 0.000 0.432 187 E N 0.110 120.296 120.200 -0.024 0.000 2.051 187 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 187 E C 2.239 178.830 176.600 -0.015 0.000 0.991 187 E CA 1.381 57.769 56.400 -0.020 0.000 0.799 187 E CB -0.674 29.013 29.700 -0.022 0.000 0.748 187 E HN 0.604 nan 8.360 nan 0.000 0.449 188 A N 1.698 124.514 122.820 -0.007 0.000 1.892 188 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 188 A C 2.450 180.106 177.584 0.119 0.000 1.188 188 A CA 2.509 54.562 52.037 0.026 0.000 0.631 188 A CB -0.719 18.309 19.000 0.048 0.000 0.822 188 A HN 0.283 nan 8.150 nan 0.000 0.447 189 A N -0.455 122.416 122.820 0.086 0.000 1.933 189 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 189 A C 2.232 179.886 177.584 0.116 0.000 1.175 189 A CA 1.576 53.685 52.037 0.120 0.000 0.628 189 A CB -0.452 18.545 19.000 -0.006 0.000 0.814 189 A HN 0.570 nan 8.150 nan 0.000 0.444 190 R N -1.030 119.496 120.500 0.043 0.000 2.096 190 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 190 R C 2.452 178.756 176.300 0.007 0.000 1.127 190 R CA 1.366 57.478 56.100 0.020 0.000 0.968 190 R CB -0.277 30.021 30.300 -0.004 0.000 0.861 190 R HN 0.470 nan 8.270 nan 0.000 0.440 191 R N -0.481 119.998 120.500 -0.035 0.000 2.105 191 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 191 R C 1.782 177.987 176.300 -0.159 0.000 1.135 191 R CA 1.738 57.758 56.100 -0.134 0.000 0.967 191 R CB -0.182 29.972 30.300 -0.243 0.000 0.861 191 R HN 0.261 nan 8.270 nan 0.000 0.442 192 Y N -0.185 120.108 120.300 -0.012 0.000 2.153 192 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 192 Y C 2.849 178.751 175.900 0.004 0.000 1.127 192 Y CA 1.645 59.745 58.100 0.001 0.000 1.131 192 Y CB -0.536 37.927 38.460 0.005 0.000 0.995 192 Y HN 0.144 nan 8.280 nan 0.000 0.505 193 S N 0.365 116.164 115.700 0.164 0.000 2.399 193 S HA -0.249 4.221 4.470 -0.000 0.000 0.231 193 S C 2.081 176.711 174.600 0.049 0.000 1.022 193 S CA 1.269 59.521 58.200 0.086 0.000 0.983 193 S CB -0.540 62.690 63.200 0.050 0.000 0.803 193 S HN 0.434 nan 8.310 nan 0.000 0.480 194 R N 1.624 122.142 120.500 0.030 0.000 2.070 194 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 194 R C 2.397 178.702 176.300 0.007 0.000 1.137 194 R CA 1.824 57.928 56.100 0.006 0.000 0.945 194 R CB -0.344 29.947 30.300 -0.015 0.000 0.845 194 R HN 0.377 nan 8.270 nan 0.000 0.430 195 K N 0.713 121.115 120.400 0.003 0.000 2.032 195 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 195 K C 2.052 178.672 176.600 0.033 0.000 1.048 195 K CA 1.653 57.944 56.287 0.007 0.000 0.927 195 K CB -0.459 32.038 32.500 -0.006 0.000 0.712 195 K HN 0.248 nan 8.250 nan 0.000 0.441 196 L N 0.221 121.479 121.223 0.057 0.000 1.989 196 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 196 L C 2.839 179.733 176.870 0.040 0.000 1.071 196 L CA 2.263 57.139 54.840 0.061 0.000 0.749 196 L CB -1.003 41.104 42.059 0.080 0.000 0.890 196 L HN 0.329 nan 8.230 nan 0.000 0.431 197 K N 0.352 120.771 120.400 0.032 0.000 2.097 197 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 197 K C 1.891 178.501 176.600 0.016 0.000 1.049 197 K CA 1.825 58.124 56.287 0.020 0.000 0.933 197 K CB -0.957 31.551 32.500 0.013 0.000 0.717 197 K HN 0.490 nan 8.250 nan 0.000 0.442 198 E N -0.352 119.857 120.200 0.014 0.000 2.085 198 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 198 E C 2.096 178.704 176.600 0.013 0.000 0.994 198 E CA 1.644 58.050 56.400 0.009 0.000 0.801 198 E CB -0.159 29.544 29.700 0.004 0.000 0.743 198 E HN 0.657 nan 8.360 nan 0.000 0.453 199 M N -0.207 119.405 119.600 0.020 0.000 2.506 199 M HA 0.046 4.526 4.480 -0.000 0.000 0.260 199 M C 1.578 177.891 176.300 0.023 0.000 1.104 199 M CA 0.405 55.719 55.300 0.023 0.000 1.112 199 M CB -0.107 32.512 32.600 0.032 0.000 1.401 199 M HN -0.017 nan 8.290 nan 0.000 0.473 200 R N 0.000 120.513 120.500 0.022 0.000 2.786 200 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 200 R CA 0.000 56.112 56.100 0.020 0.000 0.921 200 R CB 0.000 30.311 30.300 0.018 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535