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 3pa8_1_A DATA FIRST_RESID 7 DATA SEQUENCE DFSQNIVVDK EYLLEKISSL ARSSERGYIH YIVQLQGDKI SYEAACNLFA DATA SEQUENCE KTPYDSVLFQ KNIEDSEIAY YYNPGDGEIQ EIDKYKIPSI ISDRPKIKLT DATA SEQUENCE FIGHGKDEFN TDIFAGFDVD SLSTEIEAAI DLAKEDISPK SIEINLLGCN DATA SEQUENCE MFSYSINVEE TYPGKLLLKV KDKISELMPS ISQDSIIVSA NQYEVRINSE DATA SEQUENCE GRRELLDHSG EWINKEESII KDISSKEYIS FNPKENKITV KSKNL 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.144 176.300 -0.260 0.000 2.045 7 D CA 0.000 53.867 54.000 -0.222 0.000 0.868 7 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 8 F N 0.915 120.834 119.950 -0.052 0.000 2.699 8 F HA 0.028 4.553 4.527 -0.003 0.000 0.298 8 F C 2.336 178.117 175.800 -0.032 0.000 1.154 8 F CA 0.494 58.469 58.000 -0.041 0.000 1.457 8 F CB 0.104 39.075 39.000 -0.049 0.000 1.106 8 F HN 0.217 nan 8.300 nan 0.000 0.585 9 S N -0.768 114.990 115.700 0.097 0.000 2.527 9 S HA -0.080 4.388 4.470 -0.004 0.000 0.222 9 S C 1.896 176.495 174.600 -0.001 0.000 0.985 9 S CA 0.154 58.382 58.200 0.046 0.000 0.921 9 S CB -0.138 63.079 63.200 0.029 0.000 0.772 9 S HN 0.446 nan 8.310 nan 0.000 0.529 10 Q N 1.691 121.472 119.800 -0.031 0.000 2.045 10 Q HA -0.090 4.248 4.340 -0.004 0.000 0.206 10 Q C -0.099 175.849 176.000 -0.087 0.000 0.991 10 Q CA 0.788 56.550 55.803 -0.069 0.000 0.851 10 Q CB -0.210 28.470 28.738 -0.098 0.000 0.911 10 Q HN 0.399 nan 8.270 nan 0.000 0.418 11 N N 0.568 119.218 118.700 -0.084 0.000 2.705 11 N HA -0.194 4.544 4.740 -0.004 0.000 0.255 11 N C -0.969 174.438 175.510 -0.172 0.000 1.008 11 N CA 0.739 53.732 53.050 -0.094 0.000 0.742 11 N CB -1.505 36.958 38.487 -0.039 0.000 0.906 11 N HN 0.325 nan 8.380 nan 0.000 0.541 12 I N 0.345 120.717 120.570 -0.331 0.000 2.668 12 I HA -0.064 4.104 4.170 -0.004 0.000 0.285 12 I C 1.081 176.976 176.117 -0.370 0.000 1.168 12 I CA -0.003 61.032 61.300 -0.443 0.000 1.424 12 I CB 0.380 37.895 38.000 -0.809 0.000 1.377 12 I HN -0.149 nan 8.210 nan 0.000 0.560 13 V N 7.723 127.531 119.914 -0.176 0.000 2.555 13 V HA 0.005 4.123 4.120 -0.004 0.000 0.286 13 V C 0.591 176.665 176.094 -0.032 0.000 1.044 13 V CA -0.603 61.662 62.300 -0.058 0.000 1.026 13 V CB 1.254 33.077 31.823 -0.000 0.000 0.981 13 V HN 0.424 nan 8.190 nan 0.000 0.480 14 V N 4.471 124.386 119.914 0.001 0.000 2.800 14 V HA -0.129 3.989 4.120 -0.004 0.000 0.299 14 V C 0.789 176.822 176.094 -0.102 0.000 1.151 14 V CA 0.806 63.048 62.300 -0.097 0.000 1.297 14 V CB -0.080 31.320 31.823 -0.705 0.000 0.835 14 V HN 0.952 nan 8.190 nan 0.000 0.484 15 D N 5.295 125.718 120.400 0.038 0.000 2.411 15 D HA 0.159 4.796 4.640 -0.004 0.000 0.225 15 D C 1.002 177.297 176.300 -0.009 0.000 1.156 15 D CA -0.331 53.697 54.000 0.045 0.000 0.874 15 D CB 0.950 41.847 40.800 0.162 0.000 1.034 15 D HN 0.525 nan 8.370 nan 0.000 0.502 16 K N 2.089 122.452 120.400 -0.062 0.000 2.097 16 K HA -0.115 4.202 4.320 -0.004 0.000 0.206 16 K C 1.462 178.062 176.600 -0.001 0.000 1.049 16 K CA 0.810 57.054 56.287 -0.071 0.000 0.933 16 K CB 0.433 32.906 32.500 -0.044 0.000 0.717 16 K HN 0.395 nan 8.250 nan 0.000 0.442 17 E N -0.070 120.151 120.200 0.035 0.000 2.152 17 E HA -0.157 4.191 4.350 -0.004 0.000 0.192 17 E C 1.812 178.483 176.600 0.120 0.000 0.983 17 E CA 0.872 57.308 56.400 0.060 0.000 0.818 17 E CB -0.141 29.588 29.700 0.048 0.000 0.758 17 E HN 0.303 nan 8.360 nan 0.000 0.467 18 Y N 1.430 121.708 120.300 -0.036 0.000 2.200 18 Y HA -0.096 4.452 4.550 -0.004 0.000 0.290 18 Y C 2.196 178.059 175.900 -0.060 0.000 1.137 18 Y CA 0.767 58.844 58.100 -0.039 0.000 1.163 18 Y CB -0.491 37.954 38.460 -0.024 0.000 0.988 18 Y HN -0.048 nan 8.280 nan 0.000 0.518 19 L N -0.833 120.345 121.223 -0.075 0.000 2.042 19 L HA -0.286 4.051 4.340 -0.004 0.000 0.210 19 L C 2.450 179.264 176.870 -0.094 0.000 1.076 19 L CA 1.467 56.217 54.840 -0.149 0.000 0.749 19 L CB -0.684 41.288 42.059 -0.145 0.000 0.893 19 L HN 0.265 nan 8.230 nan 0.000 0.432 20 L N -0.470 120.734 121.223 -0.031 0.000 2.046 20 L HA -0.252 4.086 4.340 -0.004 0.000 0.208 20 L C 2.598 179.437 176.870 -0.052 0.000 1.077 20 L CA 1.366 56.193 54.840 -0.023 0.000 0.747 20 L CB -0.496 41.587 42.059 0.041 0.000 0.896 20 L HN 0.360 nan 8.230 nan 0.000 0.432 21 E N 0.715 120.903 120.200 -0.021 0.000 2.085 21 E HA -0.273 4.075 4.350 -0.004 0.000 0.194 21 E C 2.131 178.679 176.600 -0.085 0.000 0.994 21 E CA 1.443 57.835 56.400 -0.013 0.000 0.801 21 E CB 0.098 29.848 29.700 0.083 0.000 0.743 21 E HN 0.392 nan 8.360 nan 0.000 0.453 22 K N 0.103 120.398 120.400 -0.175 0.000 2.097 22 K HA -0.108 4.209 4.320 -0.004 0.000 0.206 22 K C 2.212 178.704 176.600 -0.180 0.000 1.049 22 K CA 1.308 57.467 56.287 -0.215 0.000 0.933 22 K CB -0.109 32.199 32.500 -0.319 0.000 0.717 22 K HN 0.226 nan 8.250 nan 0.000 0.442 23 I N 0.861 121.311 120.570 -0.199 0.000 2.226 23 I HA -0.308 3.859 4.170 -0.004 0.000 0.245 23 I C 2.138 178.133 176.117 -0.204 0.000 1.100 23 I CA 1.106 62.241 61.300 -0.274 0.000 1.374 23 I CB -0.197 37.527 38.000 -0.460 0.000 1.057 23 I HN 0.073 nan 8.210 nan 0.000 0.413 24 S N 0.415 116.033 115.700 -0.137 0.000 2.372 24 S HA -0.239 4.229 4.470 -0.004 0.000 0.227 24 S C 2.081 176.641 174.600 -0.067 0.000 1.044 24 S CA 2.067 60.220 58.200 -0.079 0.000 1.050 24 S CB -0.434 62.741 63.200 -0.041 0.000 0.901 24 S HN 0.665 nan 8.310 nan 0.000 0.447 25 S N 0.388 116.044 115.700 -0.073 0.000 2.486 25 S HA 0.261 4.729 4.470 -0.004 0.000 0.220 25 S C 1.558 176.118 174.600 -0.067 0.000 1.011 25 S CA 0.032 58.197 58.200 -0.057 0.000 0.921 25 S CB -0.230 62.942 63.200 -0.047 0.000 0.785 25 S HN 0.431 nan 8.310 nan 0.000 0.517 26 L N 0.935 122.101 121.223 -0.096 0.000 2.470 26 L HA 0.459 4.797 4.340 -0.004 0.000 0.219 26 L C 1.351 178.160 176.870 -0.102 0.000 1.071 26 L CA 0.097 54.879 54.840 -0.096 0.000 0.850 26 L CB -0.593 41.398 42.059 -0.113 0.000 1.040 26 L HN 0.302 nan 8.230 nan 0.000 0.475 27 A N 1.834 124.573 122.820 -0.135 0.000 2.566 27 A HA 0.091 4.409 4.320 -0.004 0.000 0.245 27 A C 0.158 177.713 177.584 -0.047 0.000 1.056 27 A CA 0.287 52.236 52.037 -0.147 0.000 0.757 27 A CB -0.133 18.738 19.000 -0.215 0.000 0.979 27 A HN 0.268 nan 8.150 nan 0.000 0.508 28 R N 3.371 123.857 120.500 -0.023 0.000 2.221 28 R HA 0.244 4.581 4.340 -0.004 0.000 0.327 28 R C 0.857 177.226 176.300 0.114 0.000 1.033 28 R CA -0.205 55.910 56.100 0.024 0.000 0.887 28 R CB 1.155 31.453 30.300 -0.003 0.000 1.057 28 R HN 0.830 nan 8.270 nan 0.000 0.455 29 S N 1.318 117.068 115.700 0.083 0.000 2.374 29 S HA -0.150 4.318 4.470 -0.004 0.000 0.227 29 S C 1.112 175.686 174.600 -0.043 0.000 1.037 29 S CA 1.259 59.484 58.200 0.041 0.000 1.024 29 S CB -0.001 63.190 63.200 -0.014 0.000 0.861 29 S HN 0.618 nan 8.310 nan 0.000 0.456 30 S N 1.618 117.303 115.700 -0.024 0.000 2.499 30 S HA 0.159 4.626 4.470 -0.004 0.000 0.275 30 S C -0.245 174.327 174.600 -0.046 0.000 1.257 30 S CA -0.622 57.545 58.200 -0.053 0.000 1.050 30 S CB 0.307 63.482 63.200 -0.042 0.000 0.937 30 S HN 0.314 nan 8.310 nan 0.000 0.490 31 E N 3.154 123.311 120.200 -0.071 0.000 2.373 31 E HA 0.273 4.620 4.350 -0.004 0.000 0.263 31 E C 0.120 176.650 176.600 -0.116 0.000 1.073 31 E CA -0.411 55.948 56.400 -0.069 0.000 0.894 31 E CB 0.823 30.484 29.700 -0.065 0.000 1.008 31 E HN 0.545 nan 8.360 nan 0.000 0.420 32 R N 0.043 120.422 120.500 -0.202 0.000 2.553 32 R HA 0.266 4.603 4.340 -0.004 0.000 0.263 32 R C 1.031 177.166 176.300 -0.276 0.000 1.066 32 R CA -0.194 55.701 56.100 -0.341 0.000 1.135 32 R CB 0.664 30.502 30.300 -0.770 0.000 1.148 32 R HN 0.679 nan 8.270 nan 0.000 0.558 33 G N 0.581 109.258 108.800 -0.205 0.000 3.327 33 G HA2 0.094 4.052 3.960 -0.004 0.000 0.240 33 G HA3 0.094 4.052 3.960 -0.004 0.000 0.240 33 G C -0.712 174.235 174.900 0.079 0.000 1.222 33 G CA 0.314 45.396 45.100 -0.030 0.000 0.871 33 G HN 0.562 nan 8.290 nan 0.000 0.525 34 Y N -2.749 117.562 120.300 0.019 0.000 2.625 34 Y HA 0.670 5.218 4.550 -0.003 0.000 0.338 34 Y C -0.654 175.285 175.900 0.065 0.000 1.123 34 Y CA -2.205 55.915 58.100 0.034 0.000 1.046 34 Y CB 0.899 39.374 38.460 0.025 0.000 1.299 34 Y HN -0.160 nan 8.280 nan 0.000 0.464 35 I N 2.948 123.707 120.570 0.314 0.000 2.452 35 I HA 0.081 4.249 4.170 -0.004 0.000 0.287 35 I C -0.018 176.383 176.117 0.473 0.000 1.079 35 I CA 0.157 61.626 61.300 0.282 0.000 1.387 35 I CB 0.247 38.382 38.000 0.225 0.000 1.404 35 I HN 0.689 nan 8.210 nan 0.000 0.522 36 H N 7.218 126.457 119.070 0.281 0.000 2.724 36 H HA 0.205 4.758 4.556 -0.004 0.000 0.278 36 H C -1.376 174.066 175.328 0.190 0.000 1.159 36 H CA -0.731 55.495 56.048 0.298 0.000 1.254 36 H CB 0.481 30.406 29.762 0.271 0.000 1.412 36 H HN 0.573 nan 8.280 nan 0.000 0.488 37 Y N 6.005 126.369 120.300 0.108 0.000 2.425 37 Y HA 0.242 4.790 4.550 -0.003 0.000 0.347 37 Y C -0.514 175.316 175.900 -0.117 0.000 0.976 37 Y CA -0.541 57.571 58.100 0.019 0.000 1.190 37 Y CB 0.243 38.747 38.460 0.074 0.000 1.136 37 Y HN 0.544 nan 8.280 nan 0.000 0.517 38 I N 6.627 127.085 120.570 -0.186 0.000 2.321 38 I HA 0.282 4.450 4.170 -0.004 0.000 0.291 38 I C -0.952 175.192 176.117 0.045 0.000 0.998 38 I CA -0.787 60.435 61.300 -0.129 0.000 1.227 38 I CB 1.225 39.117 38.000 -0.181 0.000 1.368 38 I HN 0.223 nan 8.210 nan 0.000 0.466 39 V N 6.475 126.420 119.914 0.052 0.000 2.334 39 V HA 0.223 4.340 4.120 -0.004 0.000 0.281 39 V C 0.075 176.239 176.094 0.116 0.000 1.016 39 V CA -0.629 61.760 62.300 0.148 0.000 0.832 39 V CB 1.357 33.288 31.823 0.180 0.000 0.999 39 V HN 0.717 nan 8.190 nan 0.000 0.439 40 Q N 3.777 123.608 119.800 0.053 0.000 2.296 40 Q HA 0.324 4.661 4.340 -0.004 0.000 0.263 40 Q C 0.320 176.345 176.000 0.040 0.000 1.026 40 Q CA -0.144 55.690 55.803 0.052 0.000 0.912 40 Q CB 0.960 29.722 28.738 0.040 0.000 1.198 40 Q HN 0.783 nan 8.270 nan 0.000 0.407 41 L N 2.527 123.797 121.223 0.078 0.000 2.298 41 L HA 0.084 4.421 4.340 -0.004 0.000 0.209 41 L C 0.649 177.599 176.870 0.133 0.000 1.084 41 L CA 0.721 55.595 54.840 0.057 0.000 0.816 41 L CB 0.282 42.295 42.059 -0.076 0.000 0.967 41 L HN 0.638 nan 8.230 nan 0.000 0.460 42 Q N -1.535 118.353 119.800 0.148 0.000 2.399 42 Q HA 0.368 4.706 4.340 -0.004 0.000 0.276 42 Q C 0.273 176.411 176.000 0.231 0.000 1.098 42 Q CA -0.234 55.702 55.803 0.222 0.000 0.827 42 Q CB 1.891 30.828 28.738 0.331 0.000 1.386 42 Q HN 0.093 nan 8.270 nan 0.000 0.443 43 G N 0.797 109.740 108.800 0.238 0.000 3.371 43 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.248 43 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.248 43 G C 0.014 174.964 174.900 0.084 0.000 1.161 43 G CA -0.223 44.958 45.100 0.134 0.000 0.796 43 G HN 0.673 nan 8.290 nan 0.000 0.539 44 D N -0.314 120.144 120.400 0.096 0.000 2.358 44 D HA 0.051 4.689 4.640 -0.004 0.000 0.244 44 D C 1.084 177.396 176.300 0.020 0.000 1.163 44 D CA -0.538 53.400 54.000 -0.103 0.000 0.945 44 D CB 1.580 42.114 40.800 -0.444 0.000 1.152 44 D HN 0.004 nan 8.370 nan 0.000 0.451 45 K N 0.296 120.687 120.400 -0.016 0.000 2.044 45 K HA -0.184 4.134 4.320 -0.004 0.000 0.210 45 K C 2.117 178.790 176.600 0.122 0.000 1.049 45 K CA 1.199 57.531 56.287 0.075 0.000 0.927 45 K CB -0.161 32.353 32.500 0.023 0.000 0.713 45 K HN 0.514 nan 8.250 nan 0.000 0.443 46 I N 0.618 121.242 120.570 0.091 0.000 2.226 46 I HA -0.269 3.899 4.170 -0.004 0.000 0.245 46 I C 2.331 178.503 176.117 0.093 0.000 1.100 46 I CA 1.149 62.505 61.300 0.093 0.000 1.374 46 I CB -0.181 37.900 38.000 0.134 0.000 1.057 46 I HN 0.127 nan 8.210 nan 0.000 0.413 47 S N -0.265 115.533 115.700 0.164 0.000 2.368 47 S HA -0.221 4.247 4.470 -0.004 0.000 0.225 47 S C 1.964 176.640 174.600 0.128 0.000 1.030 47 S CA 1.244 59.524 58.200 0.133 0.000 0.999 47 S CB -0.434 62.890 63.200 0.206 0.000 0.844 47 S HN 0.444 nan 8.310 nan 0.000 0.459 48 Y N 2.359 122.675 120.300 0.026 0.000 2.145 48 Y HA -0.121 4.426 4.550 -0.004 0.000 0.286 48 Y C 2.134 178.026 175.900 -0.013 0.000 1.145 48 Y CA 1.658 59.758 58.100 0.001 0.000 1.148 48 Y CB -0.458 38.003 38.460 0.000 0.000 0.981 48 Y HN 0.284 nan 8.280 nan 0.000 0.507 49 E N -0.107 120.030 120.200 -0.104 0.000 2.107 49 E HA -0.135 4.212 4.350 -0.004 0.000 0.191 49 E C 2.380 178.877 176.600 -0.173 0.000 0.982 49 E CA 0.763 57.035 56.400 -0.213 0.000 0.809 49 E CB -0.305 29.358 29.700 -0.061 0.000 0.756 49 E HN 0.555 nan 8.360 nan 0.000 0.459 50 A N 1.853 124.620 122.820 -0.088 0.000 1.865 50 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 50 A C 2.439 179.989 177.584 -0.057 0.000 1.191 50 A CA 1.992 53.994 52.037 -0.058 0.000 0.623 50 A CB -0.799 18.189 19.000 -0.020 0.000 0.826 50 A HN 0.301 nan 8.150 nan 0.000 0.444 51 A N -1.069 121.713 122.820 -0.063 0.000 1.877 51 A HA -0.180 4.138 4.320 -0.004 0.000 0.216 51 A C 2.355 179.879 177.584 -0.100 0.000 1.186 51 A CA 1.757 53.761 52.037 -0.054 0.000 0.620 51 A CB -1.352 17.625 19.000 -0.039 0.000 0.822 51 A HN 0.625 nan 8.150 nan 0.000 0.443 52 C N -0.290 118.860 119.300 -0.250 0.000 2.432 52 C HA -0.096 4.361 4.460 -0.004 0.000 0.277 52 C C 2.684 177.581 174.990 -0.154 0.000 1.249 52 C CA 1.219 60.063 59.018 -0.290 0.000 1.725 52 C CB -1.465 25.943 27.740 -0.552 0.000 2.028 52 C HN 0.644 nan 8.230 nan 0.000 0.477 53 N N 0.769 119.370 118.700 -0.166 0.000 2.188 53 N HA -0.069 4.669 4.740 -0.004 0.000 0.184 53 N C 1.477 176.954 175.510 -0.056 0.000 1.018 53 N CA 0.839 53.815 53.050 -0.124 0.000 0.858 53 N CB -0.548 37.865 38.487 -0.122 0.000 0.989 53 N HN 0.356 nan 8.380 nan 0.000 0.426 54 L N 0.083 121.300 121.223 -0.011 0.000 2.056 54 L HA 0.014 4.351 4.340 -0.004 0.000 0.207 54 L C 2.022 178.926 176.870 0.057 0.000 1.078 54 L CA 1.182 56.048 54.840 0.045 0.000 0.749 54 L CB -0.827 41.285 42.059 0.089 0.000 0.901 54 L HN 0.042 nan 8.230 nan 0.000 0.433 55 F N 0.293 120.188 119.950 -0.092 0.000 2.095 55 F HA -0.229 4.296 4.527 -0.004 0.000 0.298 55 F C 2.256 177.976 175.800 -0.134 0.000 1.104 55 F CA 1.767 59.702 58.000 -0.108 0.000 1.232 55 F CB -0.427 38.492 39.000 -0.136 0.000 0.987 55 F HN 0.113 nan 8.300 nan 0.000 0.475 56 A N -0.285 122.517 122.820 -0.030 0.000 2.066 56 A HA -0.156 4.161 4.320 -0.004 0.000 0.218 56 A C 2.225 179.661 177.584 -0.247 0.000 1.157 56 A CA 1.439 53.373 52.037 -0.171 0.000 0.670 56 A CB -0.746 18.179 19.000 -0.125 0.000 0.804 56 A HN 0.487 nan 8.150 nan 0.000 0.453 57 K N -0.083 120.214 120.400 -0.171 0.000 2.155 57 K HA -0.082 4.235 4.320 -0.004 0.000 0.203 57 K C 0.439 176.946 176.600 -0.155 0.000 1.052 57 K CA 1.580 57.787 56.287 -0.134 0.000 0.948 57 K CB -0.014 32.446 32.500 -0.067 0.000 0.728 57 K HN 0.521 nan 8.250 nan 0.000 0.448 58 T N -1.529 112.900 114.554 -0.209 0.000 3.630 58 T HA 0.303 4.651 4.350 -0.004 0.000 0.238 58 T C -2.111 172.372 174.700 -0.362 0.000 1.195 58 T CA -1.456 60.531 62.100 -0.188 0.000 1.433 58 T CB 1.213 70.041 68.868 -0.066 0.000 0.940 58 T HN -0.020 nan 8.240 nan 0.000 0.641 59 P HA -0.057 nan 4.420 nan 0.000 0.226 59 P C 0.503 177.533 177.300 -0.450 0.000 1.153 59 P CA 0.628 63.258 63.100 -0.784 0.000 0.777 59 P CB -0.132 30.959 31.700 -1.015 0.000 0.794 60 Y N 0.352 120.607 120.300 -0.075 0.000 2.546 60 Y HA 0.016 4.563 4.550 -0.004 0.000 0.287 60 Y C 1.864 177.751 175.900 -0.023 0.000 1.158 60 Y CA 0.731 58.839 58.100 0.014 0.000 1.307 60 Y CB -0.510 37.954 38.460 0.006 0.000 1.036 60 Y HN -0.003 nan 8.280 nan 0.000 0.532 61 D N -1.732 118.683 120.400 0.025 0.000 2.454 61 D HA 0.126 4.763 4.640 -0.004 0.000 0.214 61 D C 0.228 176.556 176.300 0.045 0.000 1.088 61 D CA 0.341 54.349 54.000 0.015 0.000 0.855 61 D CB 0.473 41.240 40.800 -0.054 0.000 1.025 61 D HN 0.013 nan 8.370 nan 0.000 0.502 62 S N 0.282 115.958 115.700 -0.040 0.000 2.593 62 S HA 0.601 5.068 4.470 -0.004 0.000 0.297 62 S C -0.080 174.594 174.600 0.122 0.000 1.112 62 S CA -0.646 57.536 58.200 -0.031 0.000 1.043 62 S CB 2.796 65.868 63.200 -0.214 0.000 1.054 62 S HN -0.170 nan 8.310 nan 0.000 0.516 63 V N 2.638 122.568 119.914 0.027 0.000 2.823 63 V HA 0.606 4.724 4.120 -0.004 0.000 0.312 63 V C -1.061 174.927 176.094 -0.177 0.000 1.072 63 V CA -0.815 61.451 62.300 -0.057 0.000 0.937 63 V CB 1.733 33.226 31.823 -0.550 0.000 1.013 63 V HN 0.686 nan 8.190 nan 0.000 0.430 64 L N 4.379 125.546 121.223 -0.093 0.000 2.376 64 L HA 0.726 5.063 4.340 -0.004 0.000 0.275 64 L C -1.465 175.462 176.870 0.096 0.000 0.987 64 L CA -0.242 54.542 54.840 -0.092 0.000 0.828 64 L CB 1.367 43.223 42.059 -0.339 0.000 1.249 64 L HN 0.572 nan 8.230 nan 0.000 0.409 65 F N 3.915 123.838 119.950 -0.046 0.000 2.493 65 F HA 0.503 5.027 4.527 -0.005 0.000 0.329 65 F C -0.376 175.472 175.800 0.079 0.000 1.126 65 F CA -0.518 57.493 58.000 0.019 0.000 0.937 65 F CB 1.773 40.788 39.000 0.026 0.000 1.146 65 F HN 0.587 nan 8.300 nan 0.000 0.442 66 Q N 5.590 125.176 119.800 -0.357 0.000 2.681 66 Q HA 0.086 4.423 4.340 -0.004 0.000 0.222 66 Q C 0.991 176.524 176.000 -0.777 0.000 1.258 66 Q CA -0.350 55.228 55.803 -0.375 0.000 1.014 66 Q CB 1.081 29.780 28.738 -0.065 0.000 1.384 66 Q HN 0.605 nan 8.270 nan 0.000 0.570 67 K N 2.510 122.353 120.400 -0.928 0.000 2.211 67 K HA -0.207 4.110 4.320 -0.004 0.000 0.204 67 K C 1.500 178.006 176.600 -0.156 0.000 1.047 67 K CA 1.815 57.731 56.287 -0.617 0.000 0.935 67 K CB 0.077 32.475 32.500 -0.170 0.000 0.728 67 K HN 0.537 nan 8.250 nan 0.000 0.452 68 N N 0.572 119.221 118.700 -0.085 0.000 2.364 68 N HA -0.155 4.583 4.740 -0.004 0.000 0.183 68 N C 0.067 175.578 175.510 0.002 0.000 1.022 68 N CA 0.641 53.702 53.050 0.019 0.000 0.883 68 N CB -0.300 38.217 38.487 0.050 0.000 0.965 68 N HN 0.132 nan 8.380 nan 0.000 0.438 69 I N 2.480 123.026 120.570 -0.041 0.000 2.452 69 I HA 0.091 4.259 4.170 -0.004 0.000 0.287 69 I C 0.663 176.791 176.117 0.018 0.000 1.079 69 I CA -0.492 60.803 61.300 -0.008 0.000 1.387 69 I CB 0.328 38.329 38.000 0.001 0.000 1.404 69 I HN 0.026 nan 8.210 nan 0.000 0.522 70 E N 6.120 126.338 120.200 0.029 0.000 2.480 70 E HA -0.086 4.262 4.350 -0.004 0.000 0.258 70 E C 0.236 176.871 176.600 0.059 0.000 0.984 70 E CA 0.513 56.939 56.400 0.043 0.000 0.930 70 E CB 0.317 30.035 29.700 0.031 0.000 0.936 70 E HN 0.438 nan 8.360 nan 0.000 0.466 71 D N 0.763 121.211 120.400 0.081 0.000 3.039 71 D HA -0.196 4.441 4.640 -0.004 0.000 0.222 71 D C -0.016 176.352 176.300 0.113 0.000 1.179 71 D CA 1.100 55.156 54.000 0.093 0.000 0.880 71 D CB -1.335 39.504 40.800 0.065 0.000 1.115 71 D HN 0.322 nan 8.370 nan 0.000 0.416 72 S N 0.151 115.933 115.700 0.137 0.000 2.525 72 S HA 0.060 4.528 4.470 -0.004 0.000 0.285 72 S C 1.081 175.844 174.600 0.272 0.000 1.283 72 S CA 0.212 58.518 58.200 0.176 0.000 1.072 72 S CB 0.738 64.031 63.200 0.155 0.000 0.867 72 S HN 0.045 nan 8.310 nan 0.000 0.492 73 E N 3.219 123.512 120.200 0.154 0.000 2.538 73 E HA 0.187 4.535 4.350 -0.004 0.000 0.207 73 E C -0.075 176.497 176.600 -0.047 0.000 1.002 73 E CA -0.021 56.410 56.400 0.051 0.000 0.952 73 E CB 0.124 29.834 29.700 0.017 0.000 1.031 73 E HN 0.762 nan 8.360 nan 0.000 0.476 74 I N -2.287 118.291 120.570 0.013 0.000 2.646 74 I HA 0.792 4.959 4.170 -0.004 0.000 0.299 74 I C -0.382 175.629 176.117 -0.175 0.000 1.036 74 I CA -1.273 59.946 61.300 -0.135 0.000 1.074 74 I CB 2.138 40.029 38.000 -0.182 0.000 1.258 74 I HN -0.191 nan 8.210 nan 0.000 0.430 75 A N 3.464 126.099 122.820 -0.309 0.000 2.387 75 A HA 0.901 5.219 4.320 -0.004 0.000 0.298 75 A C -1.735 175.543 177.584 -0.511 0.000 1.165 75 A CA -0.617 51.251 52.037 -0.282 0.000 0.814 75 A CB 1.045 19.997 19.000 -0.079 0.000 1.357 75 A HN 0.691 nan 8.150 nan 0.000 0.443 76 Y N -0.575 119.719 120.300 -0.009 0.000 2.425 76 Y HA 0.575 5.123 4.550 -0.004 0.000 0.344 76 Y C -0.400 175.557 175.900 0.096 0.000 0.969 76 Y CA -0.454 57.614 58.100 -0.052 0.000 1.052 76 Y CB 1.725 40.031 38.460 -0.257 0.000 1.215 76 Y HN 0.767 nan 8.280 nan 0.000 0.451 77 Y N -0.047 120.389 120.300 0.226 0.000 2.609 77 Y HA 0.672 5.220 4.550 -0.004 0.000 0.342 77 Y C -1.962 174.184 175.900 0.409 0.000 1.058 77 Y CA -2.144 56.178 58.100 0.370 0.000 1.055 77 Y CB 1.273 39.850 38.460 0.195 0.000 1.292 77 Y HN 0.567 nan 8.280 nan 0.000 0.476 78 Y N 3.307 123.769 120.300 0.269 0.000 2.367 78 Y HA 0.339 4.887 4.550 -0.004 0.000 0.342 78 Y C -0.517 175.367 175.900 -0.027 0.000 0.979 78 Y CA -0.986 57.126 58.100 0.020 0.000 1.161 78 Y CB 0.738 39.150 38.460 -0.081 0.000 1.155 78 Y HN 0.848 nan 8.280 nan 0.000 0.503 79 N N 8.596 126.899 118.700 -0.662 0.000 2.462 79 N HA 0.197 4.935 4.740 -0.004 0.000 0.242 79 N C -2.234 172.834 175.510 -0.737 0.000 1.010 79 N CA -1.798 50.952 53.050 -0.499 0.000 0.939 79 N CB 1.608 39.880 38.487 -0.359 0.000 1.127 79 N HN 0.444 nan 8.380 nan 0.000 0.509 80 P HA -0.022 nan 4.420 nan 0.000 0.217 80 P C 1.323 178.544 177.300 -0.132 0.000 1.150 80 P CA 0.810 63.727 63.100 -0.305 0.000 0.832 80 P CB 0.168 31.961 31.700 0.155 0.000 0.787 81 G N 0.043 108.790 108.800 -0.088 0.000 2.491 81 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.218 81 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.218 81 G C 1.531 176.395 174.900 -0.061 0.000 1.180 81 G CA 1.188 46.261 45.100 -0.046 0.000 0.774 81 G HN 0.198 nan 8.290 nan 0.000 0.562 82 D N 0.422 120.758 120.400 -0.107 0.000 2.149 82 D HA 0.045 4.682 4.640 -0.004 0.000 0.201 82 D C 2.136 178.389 176.300 -0.079 0.000 0.972 82 D CA 1.434 55.380 54.000 -0.090 0.000 0.835 82 D CB -0.547 40.184 40.800 -0.115 0.000 0.966 82 D HN 0.425 nan 8.370 nan 0.000 0.476 83 G N -0.545 108.164 108.800 -0.152 0.000 2.198 83 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.260 83 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.260 83 G C 0.238 175.167 174.900 0.047 0.000 1.025 83 G CA 1.045 46.129 45.100 -0.027 0.000 0.769 83 G HN 0.771 nan 8.290 nan 0.000 0.507 84 E N -0.356 119.795 120.200 -0.082 0.000 2.392 84 E HA 0.786 5.133 4.350 -0.004 0.000 0.269 84 E C -0.147 176.436 176.600 -0.028 0.000 0.924 84 E CA -0.850 55.547 56.400 -0.006 0.000 0.784 84 E CB 1.221 30.902 29.700 -0.031 0.000 1.292 84 E HN 0.547 nan 8.360 nan 0.000 0.447 85 I N 1.680 122.271 120.570 0.034 0.000 2.396 85 I HA 0.286 4.453 4.170 -0.004 0.000 0.289 85 I C 0.306 176.390 176.117 -0.055 0.000 1.056 85 I CA -0.254 61.061 61.300 0.025 0.000 1.365 85 I CB 0.699 38.726 38.000 0.046 0.000 1.407 85 I HN 0.782 nan 8.210 nan 0.000 0.509 86 Q N 6.160 125.832 119.800 -0.214 0.000 2.274 86 Q HA 0.380 4.717 4.340 -0.004 0.000 0.260 86 Q C -0.908 175.041 176.000 -0.085 0.000 0.974 86 Q CA -0.490 55.186 55.803 -0.212 0.000 0.876 86 Q CB 1.692 30.180 28.738 -0.415 0.000 1.297 86 Q HN 0.548 nan 8.270 nan 0.000 0.446 87 E N 3.555 123.744 120.200 -0.018 0.000 2.301 87 E HA 0.494 4.841 4.350 -0.004 0.000 0.275 87 E C -0.396 176.200 176.600 -0.007 0.000 1.030 87 E CA -0.456 55.902 56.400 -0.071 0.000 0.852 87 E CB 1.060 30.710 29.700 -0.084 0.000 1.060 87 E HN 0.654 nan 8.360 nan 0.000 0.401 88 I N -1.923 118.626 120.570 -0.036 0.000 2.994 88 I HA 0.423 4.590 4.170 -0.004 0.000 0.306 88 I C -0.891 175.189 176.117 -0.061 0.000 1.195 88 I CA -1.392 59.919 61.300 0.018 0.000 1.001 88 I CB 1.997 40.070 38.000 0.121 0.000 1.244 88 I HN 0.119 nan 8.210 nan 0.000 0.437 89 D N 3.180 123.550 120.400 -0.049 0.000 2.443 89 D HA 0.088 4.726 4.640 -0.004 0.000 0.239 89 D C -0.192 176.014 176.300 -0.156 0.000 1.136 89 D CA 0.128 54.074 54.000 -0.091 0.000 0.879 89 D CB 0.883 41.649 40.800 -0.056 0.000 1.195 89 D HN 0.620 nan 8.370 nan 0.000 0.443 90 K N 1.390 121.604 120.400 -0.310 0.000 2.485 90 K HA -0.073 4.244 4.320 -0.004 0.000 0.277 90 K C -0.398 175.950 176.600 -0.419 0.000 0.990 90 K CA -0.260 55.630 56.287 -0.662 0.000 0.994 90 K CB 0.162 31.888 32.500 -1.290 0.000 0.906 90 K HN 0.342 nan 8.250 nan 0.000 0.488 91 Y N -1.368 118.769 120.300 -0.271 0.000 4.604 91 Y HA -0.244 4.304 4.550 -0.003 0.000 0.230 91 Y C -0.456 175.341 175.900 -0.172 0.000 1.066 91 Y CA 0.813 58.687 58.100 -0.378 0.000 1.990 91 Y CB -1.683 36.544 38.460 -0.389 0.000 1.619 91 Y HN 0.600 nan 8.280 nan 0.000 0.649 92 K N 1.026 121.461 120.400 0.059 0.000 2.110 92 K HA 0.572 4.889 4.320 -0.004 0.000 0.263 92 K C 0.232 176.895 176.600 0.106 0.000 0.975 92 K CA -0.686 55.632 56.287 0.052 0.000 0.895 92 K CB 1.488 33.995 32.500 0.012 0.000 1.060 92 K HN 0.000 nan 8.250 nan 0.000 0.448 93 I N 4.163 124.766 120.570 0.055 0.000 2.362 93 I HA 0.250 4.418 4.170 -0.004 0.000 0.289 93 I C -2.119 173.958 176.117 -0.067 0.000 0.994 93 I CA -2.977 58.344 61.300 0.036 0.000 1.158 93 I CB 0.980 39.013 38.000 0.055 0.000 1.315 93 I HN 0.219 nan 8.210 nan 0.000 0.451 94 P HA 0.116 nan 4.420 nan 0.000 0.271 94 P C 0.917 178.118 177.300 -0.165 0.000 1.216 94 P CA -0.123 62.801 63.100 -0.293 0.000 0.776 94 P CB 0.754 31.973 31.700 -0.802 0.000 0.881 95 S N 3.568 119.209 115.700 -0.099 0.000 2.407 95 S HA -0.253 4.215 4.470 -0.004 0.000 0.235 95 S C 1.900 176.477 174.600 -0.039 0.000 1.036 95 S CA 1.601 59.772 58.200 -0.048 0.000 1.013 95 S CB -1.514 61.671 63.200 -0.025 0.000 0.820 95 S HN 0.640 nan 8.310 nan 0.000 0.476 96 I N 0.547 121.088 120.570 -0.049 0.000 2.399 96 I HA -0.093 4.074 4.170 -0.004 0.000 0.254 96 I C 2.164 178.278 176.117 -0.006 0.000 1.146 96 I CA 1.787 63.079 61.300 -0.013 0.000 1.412 96 I CB -0.740 37.272 38.000 0.021 0.000 1.076 96 I HN 0.525 nan 8.210 nan 0.000 0.432 97 I N -1.226 119.328 120.570 -0.027 0.000 4.240 97 I HA 0.247 4.415 4.170 -0.004 0.000 0.331 97 I C 1.908 178.032 176.117 0.011 0.000 1.381 97 I CA 0.340 61.641 61.300 0.002 0.000 1.136 97 I CB 0.114 38.124 38.000 0.016 0.000 1.137 97 I HN 0.127 nan 8.210 nan 0.000 0.411 98 S N 1.001 116.699 115.700 -0.004 0.000 2.603 98 S HA -0.104 4.363 4.470 -0.004 0.000 0.229 98 S C 1.198 175.807 174.600 0.014 0.000 0.972 98 S CA 0.816 59.020 58.200 0.008 0.000 0.935 98 S CB -0.656 62.540 63.200 -0.006 0.000 0.769 98 S HN 0.681 nan 8.310 nan 0.000 0.536 99 D N 0.607 121.014 120.400 0.012 0.000 2.349 99 D HA 0.053 4.690 4.640 -0.004 0.000 0.214 99 D C 0.528 176.840 176.300 0.020 0.000 1.063 99 D CA -0.238 53.770 54.000 0.013 0.000 0.847 99 D CB -0.378 40.426 40.800 0.007 0.000 0.933 99 D HN 0.346 nan 8.370 nan 0.000 0.513 100 R N 1.371 121.890 120.500 0.031 0.000 2.594 100 R HA 0.196 4.534 4.340 -0.004 0.000 0.272 100 R C -1.518 174.813 176.300 0.051 0.000 1.074 100 R CA -0.985 55.142 56.100 0.044 0.000 1.105 100 R CB 0.303 30.640 30.300 0.062 0.000 1.008 100 R HN 0.052 nan 8.270 nan 0.000 0.472 101 P HA 0.035 nan 4.420 nan 0.000 0.255 101 P C -0.559 176.769 177.300 0.047 0.000 1.248 101 P CA 0.689 63.813 63.100 0.040 0.000 0.807 101 P CB 0.490 32.209 31.700 0.031 0.000 1.150 102 K N 0.113 120.562 120.400 0.081 0.000 2.502 102 K HA 0.545 4.862 4.320 -0.004 0.000 0.257 102 K C -1.758 174.913 176.600 0.118 0.000 0.938 102 K CA -1.079 55.254 56.287 0.076 0.000 0.819 102 K CB 2.416 34.962 32.500 0.076 0.000 1.333 102 K HN -0.121 nan 8.250 nan 0.000 0.434 103 I N 2.508 123.115 120.570 0.061 0.000 2.465 103 I HA 0.374 4.541 4.170 -0.004 0.000 0.291 103 I C -1.296 174.822 176.117 0.002 0.000 1.014 103 I CA -0.647 60.709 61.300 0.094 0.000 1.093 103 I CB 1.340 39.391 38.000 0.085 0.000 1.267 103 I HN 0.580 nan 8.210 nan 0.000 0.431 104 K N 7.657 128.075 120.400 0.030 0.000 2.316 104 K HA 0.373 4.690 4.320 -0.004 0.000 0.267 104 K C -1.536 175.164 176.600 0.166 0.000 1.025 104 K CA -0.737 55.517 56.287 -0.054 0.000 0.896 104 K CB 1.182 33.463 32.500 -0.364 0.000 1.124 104 K HN 0.544 nan 8.250 nan 0.000 0.451 105 L N 4.571 125.838 121.223 0.074 0.000 2.264 105 L HA 0.331 4.668 4.340 -0.004 0.000 0.287 105 L C -0.963 175.869 176.870 -0.064 0.000 1.039 105 L CA 0.322 55.164 54.840 0.004 0.000 0.829 105 L CB 1.228 43.248 42.059 -0.064 0.000 1.211 105 L HN 0.521 nan 8.230 nan 0.000 0.427 106 T N 5.977 120.501 114.554 -0.050 0.000 2.749 106 T HA 0.467 4.814 4.350 -0.004 0.000 0.287 106 T C -0.592 174.028 174.700 -0.133 0.000 0.970 106 T CA 0.141 62.254 62.100 0.021 0.000 0.980 106 T CB 0.093 69.084 68.868 0.205 0.000 0.924 106 T HN 0.218 nan 8.240 nan 0.000 0.456 107 F N 3.333 123.410 119.950 0.211 0.000 2.411 107 F HA 0.526 5.052 4.527 -0.003 0.000 0.352 107 F C 0.381 176.367 175.800 0.310 0.000 1.123 107 F CA -1.050 57.099 58.000 0.247 0.000 1.044 107 F CB 0.787 39.967 39.000 0.299 0.000 1.135 107 F HN 0.343 nan 8.300 nan 0.000 0.461 108 I N 3.154 123.932 120.570 0.346 0.000 2.354 108 I HA 0.760 4.928 4.170 -0.004 0.000 0.292 108 I C 0.410 176.586 176.117 0.099 0.000 0.989 108 I CA -0.141 61.301 61.300 0.236 0.000 1.188 108 I CB 1.215 39.294 38.000 0.132 0.000 1.342 108 I HN 0.752 nan 8.210 nan 0.000 0.457 109 G N 4.877 113.672 108.800 -0.008 0.000 2.341 109 G HA2 0.251 4.208 3.960 -0.004 0.000 0.299 109 G HA3 0.251 4.208 3.960 -0.004 0.000 0.299 109 G C -1.517 173.216 174.900 -0.279 0.000 1.274 109 G CA -0.725 44.252 45.100 -0.206 0.000 0.853 109 G HN 0.500 nan 8.290 nan 0.000 0.493 110 H N -0.068 118.908 119.070 -0.156 0.000 2.473 110 H HA 0.537 5.091 4.556 -0.005 0.000 0.327 110 H C 0.841 176.171 175.328 0.003 0.000 1.105 110 H CA 0.405 56.467 56.048 0.024 0.000 1.280 110 H CB 1.660 31.511 29.762 0.148 0.000 1.450 110 H HN 0.747 nan 8.280 nan 0.000 0.492 111 G N 2.088 111.045 108.800 0.262 0.000 2.525 111 G HA2 0.179 4.136 3.960 -0.004 0.000 0.287 111 G HA3 0.179 4.136 3.960 -0.004 0.000 0.287 111 G C 0.088 175.095 174.900 0.178 0.000 1.350 111 G CA -0.526 44.715 45.100 0.234 0.000 1.039 111 G HN 0.339 nan 8.290 nan 0.000 0.513 112 K N -0.750 119.724 120.400 0.124 0.000 2.240 112 K HA 0.268 4.586 4.320 -0.004 0.000 0.237 112 K C 1.071 177.749 176.600 0.131 0.000 1.027 112 K CA -0.884 55.465 56.287 0.103 0.000 0.937 112 K CB 0.722 33.251 32.500 0.048 0.000 1.171 112 K HN 0.322 nan 8.250 nan 0.000 0.479 113 D N 1.130 121.598 120.400 0.114 0.000 2.149 113 D HA -0.136 4.502 4.640 -0.004 0.000 0.198 113 D C 0.460 176.838 176.300 0.130 0.000 0.990 113 D CA 1.483 55.555 54.000 0.119 0.000 0.839 113 D CB 0.455 41.311 40.800 0.093 0.000 0.948 113 D HN 0.625 nan 8.370 nan 0.000 0.460 114 E N -0.638 119.634 120.200 0.120 0.000 2.339 114 E HA 0.410 4.757 4.350 -0.004 0.000 0.262 114 E C -0.649 176.053 176.600 0.170 0.000 0.934 114 E CA -0.919 55.573 56.400 0.153 0.000 0.802 114 E CB 0.607 30.384 29.700 0.128 0.000 1.275 114 E HN 0.024 nan 8.360 nan 0.000 0.427 115 F N 2.194 122.188 119.950 0.074 0.000 2.623 115 F HA 0.268 4.792 4.527 -0.004 0.000 0.383 115 F C 0.470 176.292 175.800 0.037 0.000 1.077 115 F CA 0.738 58.765 58.000 0.045 0.000 1.268 115 F CB 0.112 39.124 39.000 0.020 0.000 1.053 115 F HN 0.757 nan 8.300 nan 0.000 0.571 116 N N 1.509 119.747 118.700 -0.770 0.000 2.455 116 N HA 0.494 5.232 4.740 -0.004 0.000 0.278 116 N C -0.545 174.483 175.510 -0.803 0.000 1.291 116 N CA -0.138 52.498 53.050 -0.689 0.000 0.780 116 N CB 1.937 40.273 38.487 -0.252 0.000 1.520 116 N HN 0.432 nan 8.380 nan 0.000 0.486 117 T N -4.192 110.106 114.554 -0.427 0.000 3.003 117 T HA 0.301 4.648 4.350 -0.004 0.000 0.261 117 T C -0.196 174.570 174.700 0.110 0.000 1.003 117 T CA 0.043 62.044 62.100 -0.166 0.000 0.917 117 T CB -0.019 68.778 68.868 -0.118 0.000 1.084 117 T HN 0.422 nan 8.240 nan 0.000 0.522 118 D N 0.565 121.026 120.400 0.102 0.000 2.454 118 D HA 0.421 5.059 4.640 -0.004 0.000 0.219 118 D C 0.054 176.546 176.300 0.319 0.000 1.081 118 D CA 0.035 54.140 54.000 0.176 0.000 0.867 118 D CB 1.443 42.277 40.800 0.058 0.000 1.054 118 D HN 0.437 nan 8.370 nan 0.000 0.500 119 I N 0.076 120.772 120.570 0.210 0.000 2.692 119 I HA 0.352 4.520 4.170 -0.004 0.000 0.293 119 I C -1.977 174.074 176.117 -0.111 0.000 1.200 119 I CA -1.010 60.370 61.300 0.134 0.000 1.036 119 I CB 2.349 40.384 38.000 0.059 0.000 1.258 119 I HN -0.303 nan 8.210 nan 0.000 0.421 120 F N 7.681 127.428 119.950 -0.337 0.000 2.536 120 F HA 0.676 5.200 4.527 -0.005 0.000 0.322 120 F C 0.528 176.309 175.800 -0.032 0.000 1.144 120 F CA -0.121 57.664 58.000 -0.359 0.000 0.924 120 F CB 1.767 40.328 39.000 -0.732 0.000 1.181 120 F HN 0.697 nan 8.300 nan 0.000 0.438 121 A N 3.870 126.327 122.820 -0.605 0.000 2.783 121 A HA 0.118 4.435 4.320 -0.004 0.000 0.292 121 A C 1.707 179.265 177.584 -0.043 0.000 1.495 121 A CA 1.516 53.283 52.037 -0.450 0.000 0.787 121 A CB -2.205 16.322 19.000 -0.789 0.000 1.017 121 A HN 2.736 nan 8.150 nan 0.000 0.516 122 G N -3.724 105.031 108.800 -0.077 0.000 2.184 122 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.264 122 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.264 122 G C -0.075 174.765 174.900 -0.101 0.000 0.975 122 G CA 0.598 45.632 45.100 -0.111 0.000 0.642 122 G HN 1.408 nan 8.290 nan 0.000 0.536 123 F N 2.250 122.168 119.950 -0.053 0.000 2.411 123 F HA 0.508 5.032 4.527 -0.006 0.000 0.352 123 F C 0.620 176.524 175.800 0.172 0.000 1.123 123 F CA -1.080 56.947 58.000 0.044 0.000 1.044 123 F CB 1.318 40.351 39.000 0.055 0.000 1.135 123 F HN 0.229 nan 8.300 nan 0.000 0.461 124 D N 1.454 121.997 120.400 0.237 0.000 2.384 124 D HA 0.070 4.708 4.640 -0.004 0.000 0.244 124 D C 1.085 177.512 176.300 0.210 0.000 1.251 124 D CA -0.422 53.730 54.000 0.254 0.000 0.961 124 D CB 0.607 41.466 40.800 0.098 0.000 1.116 124 D HN 0.260 nan 8.370 nan 0.000 0.484 125 V N 0.645 120.546 119.914 -0.021 0.000 2.324 125 V HA -0.269 3.849 4.120 -0.004 0.000 0.250 125 V C 1.760 177.796 176.094 -0.097 0.000 1.060 125 V CA 2.407 64.537 62.300 -0.284 0.000 1.042 125 V CB -0.796 30.794 31.823 -0.388 0.000 0.650 125 V HN 0.567 nan 8.190 nan 0.000 0.450 126 D N -0.300 120.079 120.400 -0.035 0.000 2.117 126 D HA -0.102 4.536 4.640 -0.004 0.000 0.198 126 D C 2.455 178.776 176.300 0.035 0.000 0.982 126 D CA 1.514 55.507 54.000 -0.011 0.000 0.828 126 D CB -0.182 40.612 40.800 -0.010 0.000 0.967 126 D HN 0.336 nan 8.370 nan 0.000 0.464 127 S N 0.000 115.749 115.700 0.082 0.000 2.368 127 S HA -0.117 4.351 4.470 -0.004 0.000 0.225 127 S C 1.739 176.501 174.600 0.270 0.000 1.030 127 S CA 0.432 58.730 58.200 0.164 0.000 0.999 127 S CB -0.220 63.052 63.200 0.119 0.000 0.844 127 S HN 0.169 nan 8.310 nan 0.000 0.459 128 L N 2.093 123.462 121.223 0.243 0.000 2.156 128 L HA -0.018 4.319 4.340 -0.004 0.000 0.208 128 L C 2.425 179.261 176.870 -0.056 0.000 1.095 128 L CA 1.786 56.646 54.840 0.035 0.000 0.770 128 L CB -0.883 41.170 42.059 -0.010 0.000 0.914 128 L HN 0.409 nan 8.230 nan 0.000 0.439 129 S N -2.677 113.007 115.700 -0.027 0.000 2.383 129 S HA -0.173 4.295 4.470 -0.004 0.000 0.227 129 S C 1.875 176.466 174.600 -0.013 0.000 1.026 129 S CA 1.491 59.668 58.200 -0.039 0.000 0.981 129 S CB -1.006 62.164 63.200 -0.050 0.000 0.818 129 S HN 0.474 nan 8.310 nan 0.000 0.472 130 T N 1.761 116.326 114.554 0.018 0.000 2.788 130 T HA -0.039 4.309 4.350 -0.004 0.000 0.268 130 T C 1.774 176.501 174.700 0.044 0.000 1.044 130 T CA 1.715 63.835 62.100 0.033 0.000 1.139 130 T CB -0.428 68.473 68.868 0.055 0.000 0.867 130 T HN 0.600 nan 8.240 nan 0.000 0.454 131 E N 1.000 121.241 120.200 0.069 0.000 2.072 131 E HA -0.025 4.323 4.350 -0.004 0.000 0.191 131 E C 1.965 178.566 176.600 0.002 0.000 0.985 131 E CA 0.959 57.414 56.400 0.092 0.000 0.801 131 E CB -0.445 29.325 29.700 0.117 0.000 0.750 131 E HN 0.515 nan 8.360 nan 0.000 0.452 132 I N 0.679 121.246 120.570 -0.005 0.000 2.179 132 I HA -0.262 3.905 4.170 -0.004 0.000 0.242 132 I C 2.259 178.319 176.117 -0.095 0.000 1.088 132 I CA 1.512 62.808 61.300 -0.006 0.000 1.357 132 I CB -0.326 37.697 38.000 0.038 0.000 1.051 132 I HN 0.168 nan 8.210 nan 0.000 0.409 133 E N 0.967 121.129 120.200 -0.064 0.000 2.058 133 E HA -0.256 4.091 4.350 -0.004 0.000 0.194 133 E C 2.364 178.908 176.600 -0.094 0.000 0.997 133 E CA 1.389 57.748 56.400 -0.068 0.000 0.801 133 E CB -0.288 29.389 29.700 -0.039 0.000 0.746 133 E HN 0.540 nan 8.360 nan 0.000 0.450 134 A N 1.546 124.314 122.820 -0.086 0.000 1.908 134 A HA -0.195 4.123 4.320 -0.004 0.000 0.218 134 A C 2.405 179.855 177.584 -0.224 0.000 1.181 134 A CA 1.920 53.905 52.037 -0.087 0.000 0.627 134 A CB -0.730 18.274 19.000 0.007 0.000 0.818 134 A HN 0.312 nan 8.150 nan 0.000 0.445 135 A N -0.170 122.341 122.820 -0.515 0.000 1.877 135 A HA -0.042 4.276 4.320 -0.004 0.000 0.216 135 A C 1.990 179.320 177.584 -0.423 0.000 1.186 135 A CA 1.616 53.084 52.037 -0.949 0.000 0.620 135 A CB -0.459 17.690 19.000 -1.418 0.000 0.822 135 A HN 0.411 nan 8.150 nan 0.000 0.443 136 I N 0.309 120.716 120.570 -0.271 0.000 2.315 136 I HA -0.161 4.006 4.170 -0.004 0.000 0.248 136 I C 1.994 178.046 176.117 -0.110 0.000 1.117 136 I CA 1.702 62.907 61.300 -0.157 0.000 1.404 136 I CB -1.383 36.552 38.000 -0.109 0.000 1.071 136 I HN 0.305 nan 8.210 nan 0.000 0.419 137 D N 0.776 121.115 120.400 -0.101 0.000 2.178 137 D HA -0.110 4.527 4.640 -0.004 0.000 0.202 137 D C 2.346 178.617 176.300 -0.048 0.000 0.974 137 D CA 0.938 54.901 54.000 -0.061 0.000 0.841 137 D CB 0.140 40.912 40.800 -0.047 0.000 0.953 137 D HN 0.247 nan 8.370 nan 0.000 0.478 138 L N -0.274 120.915 121.223 -0.056 0.000 2.102 138 L HA 0.065 4.403 4.340 -0.004 0.000 0.202 138 L C 2.488 179.341 176.870 -0.028 0.000 1.076 138 L CA 0.959 55.785 54.840 -0.024 0.000 0.761 138 L CB -0.371 41.699 42.059 0.019 0.000 0.921 138 L HN -0.027 nan 8.230 nan 0.000 0.444 139 A N 1.047 123.834 122.820 -0.055 0.000 2.015 139 A HA -0.205 4.113 4.320 -0.004 0.000 0.219 139 A C 2.232 179.798 177.584 -0.030 0.000 1.163 139 A CA 1.627 53.638 52.037 -0.042 0.000 0.646 139 A CB -0.447 18.508 19.000 -0.076 0.000 0.806 139 A HN 0.516 nan 8.150 nan 0.000 0.448 140 K N -0.173 120.205 120.400 -0.037 0.000 2.211 140 K HA -0.157 4.160 4.320 -0.004 0.000 0.204 140 K C 1.044 177.634 176.600 -0.018 0.000 1.047 140 K CA 1.556 57.826 56.287 -0.028 0.000 0.935 140 K CB -0.159 32.322 32.500 -0.032 0.000 0.728 140 K HN 0.301 nan 8.250 nan 0.000 0.452 141 E N 1.231 121.422 120.200 -0.016 0.000 2.268 141 E HA -0.136 4.211 4.350 -0.004 0.000 0.195 141 E C 0.898 177.494 176.600 -0.007 0.000 0.995 141 E CA 1.012 57.406 56.400 -0.011 0.000 0.836 141 E CB -0.014 29.680 29.700 -0.009 0.000 0.763 141 E HN 0.535 nan 8.360 nan 0.000 0.491 142 D N -0.006 120.390 120.400 -0.006 0.000 2.431 142 D HA 0.149 4.787 4.640 -0.004 0.000 0.227 142 D C 1.193 177.493 176.300 0.000 0.000 1.030 142 D CA 0.178 54.177 54.000 -0.003 0.000 0.897 142 D CB 1.002 41.802 40.800 0.001 0.000 1.058 142 D HN 0.245 nan 8.370 nan 0.000 0.500 143 I N -2.668 117.902 120.570 0.001 0.000 2.969 143 I HA 0.566 4.733 4.170 -0.004 0.000 0.307 143 I C -0.892 175.225 176.117 -0.000 0.000 1.149 143 I CA -0.822 60.482 61.300 0.006 0.000 1.008 143 I CB 2.715 40.726 38.000 0.018 0.000 1.232 143 I HN -0.437 nan 8.210 nan 0.000 0.435 144 S N 3.606 119.308 115.700 0.003 0.000 2.235 144 S HA 0.400 4.868 4.470 -0.004 0.000 0.152 144 S C -2.440 172.162 174.600 0.003 0.000 1.649 144 S CA -0.770 57.429 58.200 -0.001 0.000 1.277 144 S CB 0.131 63.330 63.200 -0.003 0.000 1.299 144 S HN 0.590 nan 8.310 nan 0.000 0.388 145 P HA 0.317 nan 4.420 nan 0.000 0.274 145 P C 0.160 177.461 177.300 0.001 0.000 1.237 145 P CA -0.427 62.679 63.100 0.010 0.000 0.793 145 P CB 1.163 32.872 31.700 0.014 0.000 0.977 146 K N -0.144 120.257 120.400 0.002 0.000 2.314 146 K HA 0.090 4.408 4.320 -0.004 0.000 0.198 146 K C 0.876 177.468 176.600 -0.013 0.000 1.045 146 K CA 0.622 56.906 56.287 -0.005 0.000 0.988 146 K CB 0.150 32.650 32.500 -0.001 0.000 0.783 146 K HN 0.643 nan 8.250 nan 0.000 0.484 147 S N -0.365 115.326 115.700 -0.015 0.000 2.596 147 S HA 0.591 5.058 4.470 -0.004 0.000 0.270 147 S C -1.209 173.368 174.600 -0.038 0.000 1.155 147 S CA -1.061 57.120 58.200 -0.032 0.000 0.827 147 S CB 1.820 64.991 63.200 -0.048 0.000 1.130 147 S HN 0.136 nan 8.310 nan 0.000 0.467 148 I N 0.393 120.931 120.570 -0.054 0.000 2.656 148 I HA 0.564 4.731 4.170 -0.004 0.000 0.292 148 I C -1.343 174.726 176.117 -0.079 0.000 1.144 148 I CA -0.367 60.900 61.300 -0.055 0.000 1.038 148 I CB 1.948 39.929 38.000 -0.031 0.000 1.244 148 I HN 0.969 nan 8.210 nan 0.000 0.420 149 E N 7.598 127.739 120.200 -0.098 0.000 2.158 149 E HA 0.476 4.824 4.350 -0.004 0.000 0.271 149 E C -1.465 175.126 176.600 -0.014 0.000 0.911 149 E CA -0.764 55.582 56.400 -0.089 0.000 0.767 149 E CB 1.595 31.201 29.700 -0.155 0.000 1.120 149 E HN 0.595 nan 8.360 nan 0.000 0.405 150 I N 4.382 124.974 120.570 0.036 0.000 2.307 150 I HA 0.172 4.340 4.170 -0.004 0.000 0.289 150 I C -0.217 175.977 176.117 0.129 0.000 1.021 150 I CA -0.566 60.807 61.300 0.122 0.000 1.224 150 I CB 0.843 38.939 38.000 0.161 0.000 1.376 150 I HN 0.373 nan 8.210 nan 0.000 0.470 151 N N 8.024 126.812 118.700 0.148 0.000 2.501 151 N HA 0.344 5.082 4.740 -0.004 0.000 0.245 151 N C -1.005 174.600 175.510 0.158 0.000 0.974 151 N CA -0.395 52.730 53.050 0.125 0.000 0.941 151 N CB 0.741 39.297 38.487 0.115 0.000 1.122 151 N HN 0.477 nan 8.380 nan 0.000 0.507 152 L N 3.518 124.766 121.223 0.041 0.000 2.312 152 L HA 0.296 4.633 4.340 -0.004 0.000 0.287 152 L C -0.141 176.676 176.870 -0.089 0.000 1.091 152 L CA -0.792 53.950 54.840 -0.163 0.000 0.846 152 L CB 0.309 42.041 42.059 -0.544 0.000 1.219 152 L HN 0.402 nan 8.230 nan 0.000 0.439 153 L N 4.354 125.675 121.223 0.164 0.000 2.315 153 L HA 0.753 5.091 4.340 -0.004 0.000 0.278 153 L C 0.229 177.295 176.870 0.326 0.000 1.088 153 L CA 0.340 55.300 54.840 0.200 0.000 0.899 153 L CB 0.295 42.473 42.059 0.198 0.000 1.277 153 L HN 0.557 nan 8.230 nan 0.000 0.431 154 G N 2.650 111.608 108.800 0.263 0.000 2.466 154 G HA2 0.329 4.286 3.960 -0.004 0.000 0.291 154 G HA3 0.329 4.286 3.960 -0.004 0.000 0.291 154 G C -1.407 173.638 174.900 0.242 0.000 1.460 154 G CA -0.615 44.695 45.100 0.350 0.000 0.791 154 G HN 0.506 nan 8.290 nan 0.000 0.505 155 C N 0.693 120.134 119.300 0.235 0.000 2.604 155 C HA 0.428 4.886 4.460 -0.004 0.000 0.396 155 C C 0.834 175.943 174.990 0.199 0.000 1.282 155 C CA -0.300 58.846 59.018 0.213 0.000 2.292 155 C CB 0.170 28.050 27.740 0.233 0.000 2.633 155 C HN 0.859 nan 8.230 nan 0.000 0.620 156 N N 1.344 120.156 118.700 0.187 0.000 2.725 156 N HA -0.152 4.586 4.740 -0.004 0.000 0.251 156 N C 0.122 175.783 175.510 0.251 0.000 1.031 156 N CA 0.682 53.866 53.050 0.224 0.000 0.720 156 N CB -0.512 38.127 38.487 0.253 0.000 0.930 156 N HN 0.628 nan 8.380 nan 0.000 0.543 157 M N -1.335 118.380 119.600 0.192 0.000 2.371 157 M HA 0.285 4.763 4.480 -0.004 0.000 0.246 157 M C 0.094 176.611 176.300 0.363 0.000 1.103 157 M CA 0.163 55.559 55.300 0.160 0.000 1.010 157 M CB -0.258 32.310 32.600 -0.054 0.000 1.457 157 M HN 0.205 nan 8.290 nan 0.000 0.486 158 F N -0.591 119.460 119.950 0.168 0.000 2.613 158 F HA 0.610 5.134 4.527 -0.005 0.000 0.310 158 F C -0.785 174.797 175.800 -0.365 0.000 1.085 158 F CA -0.874 57.135 58.000 0.015 0.000 0.945 158 F CB 1.762 40.664 39.000 -0.164 0.000 1.298 158 F HN -0.186 nan 8.300 nan 0.000 0.455 159 S N 3.238 117.969 115.700 -1.615 0.000 2.533 159 S HA 0.359 4.827 4.470 -0.004 0.000 0.271 159 S C -0.797 172.979 174.600 -1.374 0.000 1.143 159 S CA -0.433 56.922 58.200 -1.408 0.000 0.891 159 S CB 0.726 62.743 63.200 -1.971 0.000 1.105 159 S HN 0.603 nan 8.310 nan 0.000 0.468 160 Y N 2.421 122.367 120.300 -0.589 0.000 2.529 160 Y HA 0.078 4.626 4.550 -0.003 0.000 0.290 160 Y C 2.503 178.260 175.900 -0.238 0.000 1.177 160 Y CA 0.795 58.718 58.100 -0.295 0.000 1.305 160 Y CB 0.141 38.562 38.460 -0.064 0.000 1.047 160 Y HN 0.769 nan 8.280 nan 0.000 0.522 161 S N -0.025 115.553 115.700 -0.203 0.000 2.489 161 S HA 0.031 4.499 4.470 -0.004 0.000 0.228 161 S C 0.667 175.211 174.600 -0.094 0.000 0.995 161 S CA 0.247 58.375 58.200 -0.120 0.000 0.934 161 S CB -0.838 62.278 63.200 -0.140 0.000 0.771 161 S HN 0.429 nan 8.310 nan 0.000 0.522 162 I N -2.049 118.431 120.570 -0.150 0.000 3.206 162 I HA 0.597 4.765 4.170 -0.004 0.000 0.313 162 I C -1.271 174.807 176.117 -0.065 0.000 1.103 162 I CA -1.466 59.793 61.300 -0.068 0.000 0.985 162 I CB 0.981 38.976 38.000 -0.009 0.000 1.240 162 I HN -0.267 nan 8.210 nan 0.000 0.464 163 N N 1.590 120.283 118.700 -0.011 0.000 2.492 163 N HA 0.133 4.870 4.740 -0.004 0.000 0.262 163 N C 1.167 176.687 175.510 0.017 0.000 1.202 163 N CA -0.366 52.692 53.050 0.013 0.000 0.926 163 N CB 1.588 40.091 38.487 0.027 0.000 1.078 163 N HN 0.561 nan 8.380 nan 0.000 0.454 164 V N 1.916 121.864 119.914 0.056 0.000 2.380 164 V HA -0.281 3.837 4.120 -0.004 0.000 0.251 164 V C 1.355 177.516 176.094 0.111 0.000 1.063 164 V CA 1.835 64.208 62.300 0.121 0.000 1.055 164 V CB -0.588 31.333 31.823 0.163 0.000 0.657 164 V HN 0.654 nan 8.190 nan 0.000 0.455 165 E N -0.106 120.139 120.200 0.076 0.000 2.478 165 E HA -0.102 4.246 4.350 -0.004 0.000 0.198 165 E C 1.813 178.444 176.600 0.052 0.000 1.046 165 E CA 0.454 56.892 56.400 0.063 0.000 0.870 165 E CB -0.301 29.430 29.700 0.052 0.000 0.818 165 E HN 0.547 nan 8.360 nan 0.000 0.527 166 E N 0.556 120.789 120.200 0.055 0.000 2.400 166 E HA 0.010 4.358 4.350 -0.004 0.000 0.195 166 E C 0.675 177.322 176.600 0.079 0.000 1.012 166 E CA 0.664 57.096 56.400 0.053 0.000 0.875 166 E CB -0.214 29.516 29.700 0.051 0.000 0.859 166 E HN 0.410 nan 8.360 nan 0.000 0.498 167 T N -2.182 112.439 114.554 0.112 0.000 2.828 167 T HA 0.079 4.426 4.350 -0.004 0.000 0.290 167 T C 1.144 175.949 174.700 0.174 0.000 1.019 167 T CA -0.580 61.631 62.100 0.185 0.000 1.031 167 T CB 0.946 69.950 68.868 0.225 0.000 1.001 167 T HN 0.035 nan 8.240 nan 0.000 0.531 168 Y N 2.875 123.216 120.300 0.068 0.000 2.097 168 Y HA -0.016 4.534 4.550 -0.000 0.000 0.282 168 Y C -0.644 175.285 175.900 0.048 0.000 1.152 168 Y CA 1.911 60.034 58.100 0.038 0.000 1.136 168 Y CB -1.157 37.311 38.460 0.013 0.000 0.975 168 Y HN 0.531 nan 8.280 nan 0.000 0.498 169 P HA -0.105 nan 4.420 nan 0.000 0.217 169 P C 1.658 179.011 177.300 0.088 0.000 1.150 169 P CA 2.145 65.346 63.100 0.168 0.000 0.832 169 P CB -0.444 31.350 31.700 0.157 0.000 0.787 170 G N 1.102 109.979 108.800 0.129 0.000 2.459 170 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.217 170 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.217 170 G C 1.670 176.587 174.900 0.029 0.000 1.183 170 G CA 0.854 46.009 45.100 0.091 0.000 0.776 170 G HN 0.259 nan 8.290 nan 0.000 0.552 171 K N -0.465 119.928 120.400 -0.012 0.000 2.097 171 K HA -0.009 4.309 4.320 -0.004 0.000 0.206 171 K C 2.395 178.926 176.600 -0.115 0.000 1.049 171 K CA 0.890 57.135 56.287 -0.070 0.000 0.933 171 K CB -0.262 32.171 32.500 -0.113 0.000 0.717 171 K HN 0.266 nan 8.250 nan 0.000 0.442 172 L N 1.236 122.361 121.223 -0.164 0.000 2.017 172 L HA -0.150 4.187 4.340 -0.004 0.000 0.208 172 L C 2.089 178.919 176.870 -0.067 0.000 1.073 172 L CA 1.318 56.062 54.840 -0.159 0.000 0.745 172 L CB -0.546 41.414 42.059 -0.165 0.000 0.894 172 L HN 0.082 nan 8.230 nan 0.000 0.432 173 L N -0.709 120.499 121.223 -0.025 0.000 2.012 173 L HA -0.214 4.123 4.340 -0.004 0.000 0.210 173 L C 2.323 179.190 176.870 -0.005 0.000 1.073 173 L CA 1.899 56.740 54.840 0.001 0.000 0.748 173 L CB -0.731 41.347 42.059 0.032 0.000 0.891 173 L HN 0.306 nan 8.230 nan 0.000 0.431 174 L N -0.796 120.426 121.223 -0.002 0.000 2.083 174 L HA -0.227 4.111 4.340 -0.004 0.000 0.209 174 L C 2.583 179.436 176.870 -0.029 0.000 1.083 174 L CA 1.405 56.243 54.840 -0.004 0.000 0.752 174 L CB -0.545 41.519 42.059 0.008 0.000 0.899 174 L HN 0.224 nan 8.230 nan 0.000 0.433 175 K N -0.066 120.308 120.400 -0.043 0.000 2.057 175 K HA -0.131 4.187 4.320 -0.004 0.000 0.206 175 K C 1.755 178.328 176.600 -0.045 0.000 1.050 175 K CA 1.653 57.911 56.287 -0.049 0.000 0.935 175 K CB -0.069 32.390 32.500 -0.068 0.000 0.715 175 K HN 0.325 nan 8.250 nan 0.000 0.439 176 V N -2.644 117.244 119.914 -0.044 0.000 3.565 176 V HA 0.164 4.282 4.120 -0.004 0.000 0.260 176 V C 1.977 178.045 176.094 -0.044 0.000 1.231 176 V CA 0.498 62.774 62.300 -0.040 0.000 1.100 176 V CB -0.111 31.693 31.823 -0.032 0.000 0.807 176 V HN 0.136 nan 8.190 nan 0.000 0.454 177 K N 1.017 121.388 120.400 -0.048 0.000 2.015 177 K HA -0.289 4.029 4.320 -0.004 0.000 0.216 177 K C 1.861 178.412 176.600 -0.082 0.000 1.052 177 K CA 2.763 59.010 56.287 -0.066 0.000 0.937 177 K CB -0.346 32.103 32.500 -0.084 0.000 0.719 177 K HN 0.524 nan 8.250 nan 0.000 0.446 178 D N 0.067 120.416 120.400 -0.085 0.000 2.097 178 D HA -0.152 4.485 4.640 -0.004 0.000 0.195 178 D C 1.841 178.103 176.300 -0.064 0.000 0.989 178 D CA 1.174 55.124 54.000 -0.083 0.000 0.827 178 D CB -0.149 40.606 40.800 -0.076 0.000 0.966 178 D HN 0.102 nan 8.370 nan 0.000 0.456 179 K N 0.707 121.075 120.400 -0.054 0.000 2.057 179 K HA -0.017 4.301 4.320 -0.004 0.000 0.207 179 K C 2.040 178.612 176.600 -0.047 0.000 1.049 179 K CA 0.704 56.964 56.287 -0.046 0.000 0.931 179 K CB -0.520 31.955 32.500 -0.041 0.000 0.714 179 K HN 0.145 nan 8.250 nan 0.000 0.440 180 I N 0.061 120.602 120.570 -0.048 0.000 2.127 180 I HA -0.327 3.840 4.170 -0.004 0.000 0.241 180 I C 2.031 178.120 176.117 -0.046 0.000 1.075 180 I CA 1.557 62.828 61.300 -0.047 0.000 1.334 180 I CB -0.321 37.653 38.000 -0.043 0.000 1.040 180 I HN 0.106 nan 8.210 nan 0.000 0.405 181 S N -0.234 115.435 115.700 -0.051 0.000 2.402 181 S HA -0.216 4.251 4.470 -0.004 0.000 0.229 181 S C 1.896 176.469 174.600 -0.044 0.000 1.021 181 S CA 1.258 59.428 58.200 -0.050 0.000 0.974 181 S CB -0.255 62.908 63.200 -0.063 0.000 0.800 181 S HN 0.468 nan 8.310 nan 0.000 0.484 182 E N 1.071 121.244 120.200 -0.045 0.000 2.051 182 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 182 E C 1.894 178.474 176.600 -0.034 0.000 0.991 182 E CA 0.970 57.347 56.400 -0.038 0.000 0.799 182 E CB -0.121 29.556 29.700 -0.038 0.000 0.748 182 E HN 0.430 nan 8.360 nan 0.000 0.449 183 L N -0.272 120.929 121.223 -0.036 0.000 2.131 183 L HA 0.020 4.357 4.340 -0.004 0.000 0.206 183 L C 1.322 178.173 176.870 -0.033 0.000 1.087 183 L CA 0.600 55.419 54.840 -0.035 0.000 0.767 183 L CB 0.079 42.113 42.059 -0.041 0.000 0.917 183 L HN 0.179 nan 8.230 nan 0.000 0.441 184 M N -0.143 119.437 119.600 -0.034 0.000 2.182 184 M HA 0.220 4.697 4.480 -0.004 0.000 0.285 184 M C -1.871 174.412 176.300 -0.028 0.000 0.956 184 M CA -1.545 53.737 55.300 -0.029 0.000 0.878 184 M CB 1.681 34.263 32.600 -0.030 0.000 1.373 184 M HN -0.234 nan 8.290 nan 0.000 0.393 185 P HA -0.127 nan 4.420 nan 0.000 0.223 185 P C 1.170 178.458 177.300 -0.021 0.000 1.144 185 P CA 1.175 64.261 63.100 -0.024 0.000 0.783 185 P CB 0.016 31.704 31.700 -0.021 0.000 0.771 186 S N -1.285 114.404 115.700 -0.018 0.000 2.474 186 S HA -0.039 4.428 4.470 -0.004 0.000 0.235 186 S C 0.869 175.460 174.600 -0.016 0.000 0.997 186 S CA 0.452 58.644 58.200 -0.014 0.000 0.949 186 S CB -1.028 62.166 63.200 -0.010 0.000 0.766 186 S HN 0.086 nan 8.310 nan 0.000 0.517 187 I N 3.311 123.868 120.570 -0.021 0.000 2.304 187 I HA 0.252 4.419 4.170 -0.004 0.000 0.291 187 I C 0.372 176.472 176.117 -0.028 0.000 1.018 187 I CA -0.562 60.724 61.300 -0.024 0.000 1.260 187 I CB 1.383 39.366 38.000 -0.028 0.000 1.390 187 I HN 0.213 nan 8.210 nan 0.000 0.475 188 S N 4.200 119.886 115.700 -0.023 0.000 2.617 188 S HA 0.121 4.589 4.470 -0.004 0.000 0.269 188 S C 0.871 175.451 174.600 -0.032 0.000 1.292 188 S CA -0.567 57.617 58.200 -0.026 0.000 1.010 188 S CB 1.717 64.912 63.200 -0.009 0.000 0.944 188 S HN 0.761 nan 8.310 nan 0.000 0.536 189 Q N 0.805 120.568 119.800 -0.060 0.000 2.173 189 Q HA -0.237 4.101 4.340 -0.004 0.000 0.208 189 Q C 1.094 177.093 176.000 -0.001 0.000 0.989 189 Q CA 2.146 57.885 55.803 -0.108 0.000 0.872 189 Q CB -0.295 28.277 28.738 -0.276 0.000 0.909 189 Q HN 0.944 nan 8.270 nan 0.000 0.420 190 D N -1.497 118.948 120.400 0.076 0.000 2.328 190 D HA -0.007 4.630 4.640 -0.004 0.000 0.226 190 D C 0.393 176.721 176.300 0.047 0.000 1.066 190 D CA 0.165 54.247 54.000 0.138 0.000 0.861 190 D CB 0.336 41.235 40.800 0.164 0.000 0.912 190 D HN -0.007 nan 8.370 nan 0.000 0.521 191 S N 0.067 115.774 115.700 0.011 0.000 2.574 191 S HA 0.303 4.770 4.470 -0.004 0.000 0.242 191 S C 0.479 175.058 174.600 -0.035 0.000 0.982 191 S CA -0.479 57.709 58.200 -0.021 0.000 0.977 191 S CB 0.104 63.291 63.200 -0.022 0.000 0.814 191 S HN 0.255 nan 8.310 nan 0.000 0.464 192 I N 2.085 122.642 120.570 -0.022 0.000 2.382 192 I HA 0.456 4.624 4.170 -0.004 0.000 0.285 192 I C -0.754 175.346 176.117 -0.028 0.000 1.007 192 I CA -0.407 60.877 61.300 -0.027 0.000 1.142 192 I CB 1.400 39.390 38.000 -0.017 0.000 1.289 192 I HN 0.038 nan 8.210 nan 0.000 0.453 193 I N 6.548 127.080 120.570 -0.062 0.000 2.404 193 I HA 0.425 4.592 4.170 -0.004 0.000 0.293 193 I C -0.465 175.639 176.117 -0.022 0.000 0.992 193 I CA -0.977 60.279 61.300 -0.072 0.000 1.149 193 I CB 2.192 40.066 38.000 -0.209 0.000 1.315 193 I HN 0.161 nan 8.210 nan 0.000 0.446 194 V N 4.988 124.909 119.914 0.011 0.000 2.398 194 V HA 0.385 4.502 4.120 -0.004 0.000 0.286 194 V C 0.140 176.259 176.094 0.042 0.000 1.026 194 V CA -0.417 61.904 62.300 0.034 0.000 0.868 194 V CB 1.613 33.457 31.823 0.035 0.000 0.982 194 V HN 0.881 nan 8.190 nan 0.000 0.443 195 S N 3.880 119.619 115.700 0.064 0.000 2.593 195 S HA 0.973 5.440 4.470 -0.004 0.000 0.297 195 S C -0.399 174.177 174.600 -0.040 0.000 1.112 195 S CA -0.266 57.962 58.200 0.047 0.000 1.043 195 S CB 2.252 65.548 63.200 0.160 0.000 1.054 195 S HN 1.397 nan 8.310 nan 0.000 0.516 196 A N 1.769 124.519 122.820 -0.116 0.000 2.609 196 A HA 0.708 5.026 4.320 -0.004 0.000 0.291 196 A C -1.320 176.207 177.584 -0.096 0.000 1.096 196 A CA -1.082 50.895 52.037 -0.100 0.000 0.684 196 A CB 1.100 20.073 19.000 -0.045 0.000 1.282 196 A HN 0.806 nan 8.150 nan 0.000 0.412 197 N N 0.920 119.598 118.700 -0.035 0.000 2.421 197 N HA 0.230 4.967 4.740 -0.004 0.000 0.285 197 N C 0.439 175.930 175.510 -0.031 0.000 1.027 197 N CA -0.353 52.684 53.050 -0.021 0.000 0.918 197 N CB 1.885 40.393 38.487 0.035 0.000 1.152 197 N HN 0.722 nan 8.380 nan 0.000 0.485 198 Q N 1.140 120.838 119.800 -0.171 0.000 2.079 198 Q HA -0.078 4.260 4.340 -0.004 0.000 0.200 198 Q C 0.002 175.586 176.000 -0.693 0.000 0.974 198 Q CA 1.631 57.114 55.803 -0.533 0.000 0.840 198 Q CB 0.098 28.237 28.738 -0.998 0.000 0.898 198 Q HN 0.588 nan 8.270 nan 0.000 0.430 199 Y N -0.282 120.089 120.300 0.119 0.000 3.224 199 Y HA 0.250 4.798 4.550 -0.003 0.000 0.301 199 Y C 0.181 176.150 175.900 0.116 0.000 1.663 199 Y CA -1.348 56.812 58.100 0.100 0.000 0.995 199 Y CB 0.202 38.694 38.460 0.052 0.000 1.381 199 Y HN -0.209 nan 8.280 nan 0.000 0.643 200 E N 1.008 121.382 120.200 0.289 0.000 2.360 200 E HA 0.354 4.702 4.350 -0.004 0.000 0.269 200 E C -1.120 175.672 176.600 0.319 0.000 1.022 200 E CA -0.070 56.485 56.400 0.257 0.000 0.887 200 E CB 1.752 31.545 29.700 0.154 0.000 0.990 200 E HN 0.293 nan 8.360 nan 0.000 0.426 201 V N 3.025 123.186 119.914 0.411 0.000 2.971 201 V HA 0.586 4.703 4.120 -0.004 0.000 0.309 201 V C -1.108 175.176 176.094 0.317 0.000 1.130 201 V CA -0.663 61.877 62.300 0.399 0.000 0.964 201 V CB 2.241 34.200 31.823 0.228 0.000 1.029 201 V HN 0.852 nan 8.190 nan 0.000 0.427 202 R N 5.134 125.746 120.500 0.187 0.000 2.799 202 R HA 0.669 5.006 4.340 -0.004 0.000 0.270 202 R C -1.985 174.290 176.300 -0.042 0.000 1.010 202 R CA -0.939 55.116 56.100 -0.074 0.000 0.916 202 R CB 1.896 31.912 30.300 -0.474 0.000 1.228 202 R HN 0.475 nan 8.270 nan 0.000 0.469 203 I N 3.410 123.937 120.570 -0.071 0.000 2.339 203 I HA 0.188 4.355 4.170 -0.004 0.000 0.290 203 I C -0.232 175.829 176.117 -0.095 0.000 0.994 203 I CA -0.831 60.440 61.300 -0.049 0.000 1.191 203 I CB 0.942 38.928 38.000 -0.024 0.000 1.343 203 I HN 0.785 nan 8.210 nan 0.000 0.458 204 N N 4.028 122.678 118.700 -0.084 0.000 2.322 204 N HA 0.028 4.766 4.740 -0.004 0.000 0.270 204 N C 0.953 176.414 175.510 -0.081 0.000 1.286 204 N CA -0.185 52.805 53.050 -0.100 0.000 0.948 204 N CB 0.200 38.641 38.487 -0.078 0.000 1.164 204 N HN 0.491 nan 8.380 nan 0.000 0.551 205 S N -2.091 113.563 115.700 -0.076 0.000 2.507 205 S HA -0.046 4.422 4.470 -0.004 0.000 0.235 205 S C 0.534 175.093 174.600 -0.068 0.000 0.988 205 S CA 0.618 58.776 58.200 -0.070 0.000 0.944 205 S CB -0.367 62.800 63.200 -0.055 0.000 0.762 205 S HN 0.612 nan 8.310 nan 0.000 0.526 206 E N 0.929 121.095 120.200 -0.056 0.000 2.444 206 E HA 0.393 4.740 4.350 -0.004 0.000 0.191 206 E C 1.089 177.659 176.600 -0.051 0.000 1.041 206 E CA 0.329 56.698 56.400 -0.053 0.000 0.883 206 E CB 0.016 29.694 29.700 -0.037 0.000 1.024 206 E HN 0.568 nan 8.360 nan 0.000 0.470 207 G N 1.466 110.234 108.800 -0.053 0.000 2.160 207 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.251 207 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.251 207 G C 0.015 174.909 174.900 -0.011 0.000 1.008 207 G CA 0.065 45.142 45.100 -0.037 0.000 0.724 207 G HN 0.191 nan 8.290 nan 0.000 0.514 208 R N -0.382 120.112 120.500 -0.010 0.000 2.460 208 R HA 0.509 4.846 4.340 -0.004 0.000 0.303 208 R C 0.553 176.865 176.300 0.021 0.000 0.968 208 R CA -0.963 55.143 56.100 0.010 0.000 0.889 208 R CB 1.412 31.718 30.300 0.010 0.000 1.123 208 R HN 0.293 nan 8.270 nan 0.000 0.455 209 R N 2.269 122.795 120.500 0.043 0.000 2.442 209 R HA 0.047 4.385 4.340 -0.004 0.000 0.291 209 R C -0.675 175.681 176.300 0.093 0.000 1.069 209 R CA 0.379 56.519 56.100 0.066 0.000 1.022 209 R CB 0.652 30.998 30.300 0.076 0.000 0.976 209 R HN 0.603 nan 8.270 nan 0.000 0.443 210 E N 3.457 123.741 120.200 0.140 0.000 2.277 210 E HA 0.335 4.683 4.350 -0.004 0.000 0.266 210 E C -1.233 175.605 176.600 0.397 0.000 0.901 210 E CA -1.042 55.502 56.400 0.240 0.000 0.782 210 E CB 1.823 31.680 29.700 0.261 0.000 1.228 210 E HN 0.264 nan 8.360 nan 0.000 0.424 211 L N 1.576 122.994 121.223 0.325 0.000 2.342 211 L HA 0.386 4.723 4.340 -0.004 0.000 0.271 211 L C -0.899 175.928 176.870 -0.071 0.000 1.008 211 L CA -0.731 54.226 54.840 0.194 0.000 0.818 211 L CB 1.171 43.287 42.059 0.096 0.000 1.296 211 L HN 0.401 nan 8.230 nan 0.000 0.427 212 L N 3.078 124.001 121.223 -0.500 0.000 2.255 212 L HA 0.438 4.775 4.340 -0.004 0.000 0.289 212 L C -0.334 176.275 176.870 -0.436 0.000 1.046 212 L CA -0.244 54.059 54.840 -0.895 0.000 0.816 212 L CB 0.164 41.390 42.059 -1.389 0.000 1.197 212 L HN 0.718 nan 8.230 nan 0.000 0.427 213 D N 1.688 121.867 120.400 -0.368 0.000 2.451 213 D HA 0.078 4.715 4.640 -0.004 0.000 0.259 213 D C 0.893 176.992 176.300 -0.336 0.000 1.201 213 D CA 0.295 54.092 54.000 -0.337 0.000 1.028 213 D CB 0.351 40.910 40.800 -0.401 0.000 1.095 213 D HN 0.710 nan 8.370 nan 0.000 0.539 214 H N -2.602 116.376 119.070 -0.154 0.000 2.567 214 H HA 0.089 4.643 4.556 -0.004 0.000 0.276 214 H C 1.490 176.753 175.328 -0.107 0.000 1.016 214 H CA 0.906 56.870 56.048 -0.140 0.000 1.186 214 H CB -0.202 29.486 29.762 -0.124 0.000 1.351 214 H HN 0.222 nan 8.280 nan 0.000 0.605 215 S N -0.174 115.387 115.700 -0.231 0.000 2.528 215 S HA 0.154 4.622 4.470 -0.004 0.000 0.219 215 S C 1.911 176.447 174.600 -0.106 0.000 0.985 215 S CA 0.500 58.628 58.200 -0.119 0.000 0.914 215 S CB -0.724 62.387 63.200 -0.147 0.000 0.776 215 S HN 0.924 nan 8.310 nan 0.000 0.526 216 G N 0.892 109.596 108.800 -0.159 0.000 2.159 216 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.256 216 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.256 216 G C -0.154 174.645 174.900 -0.168 0.000 0.977 216 G CA 0.394 45.399 45.100 -0.158 0.000 0.652 216 G HN 0.631 nan 8.290 nan 0.000 0.531 217 E N -0.655 119.439 120.200 -0.177 0.000 2.231 217 E HA 0.479 4.826 4.350 -0.004 0.000 0.277 217 E C -0.383 176.116 176.600 -0.169 0.000 0.999 217 E CA -1.200 55.140 56.400 -0.101 0.000 0.827 217 E CB 0.589 30.256 29.700 -0.054 0.000 1.101 217 E HN 0.272 nan 8.360 nan 0.000 0.393 218 W N 5.913 127.206 121.300 -0.011 0.000 2.335 218 W HA 0.305 4.962 4.660 -0.005 0.000 0.306 218 W C -0.053 176.462 176.519 -0.007 0.000 1.216 218 W CA -0.422 56.921 57.345 -0.003 0.000 1.237 218 W CB 0.387 29.851 29.460 0.008 0.000 1.243 218 W HN 0.361 nan 8.180 nan 0.000 0.493 219 I N 2.163 122.850 120.570 0.196 0.000 2.646 219 I HA 0.585 4.752 4.170 -0.004 0.000 0.299 219 I C -0.064 176.125 176.117 0.119 0.000 1.036 219 I CA -1.297 60.068 61.300 0.108 0.000 1.074 219 I CB 1.601 39.615 38.000 0.024 0.000 1.258 219 I HN 0.410 nan 8.210 nan 0.000 0.430 220 N N 4.140 122.890 118.700 0.084 0.000 2.418 220 N HA 0.204 4.941 4.740 -0.004 0.000 0.283 220 N C 0.578 176.119 175.510 0.052 0.000 1.267 220 N CA -0.576 52.517 53.050 0.071 0.000 0.975 220 N CB 0.559 39.078 38.487 0.052 0.000 1.167 220 N HN 0.831 nan 8.380 nan 0.000 0.581 221 K N -0.366 120.060 120.400 0.044 0.000 2.032 221 K HA -0.224 4.093 4.320 -0.004 0.000 0.209 221 K C 1.188 177.803 176.600 0.025 0.000 1.048 221 K CA 1.778 58.085 56.287 0.033 0.000 0.927 221 K CB -0.128 32.389 32.500 0.029 0.000 0.712 221 K HN 0.551 nan 8.250 nan 0.000 0.441 222 E N 0.656 120.869 120.200 0.023 0.000 2.077 222 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 222 E C 1.860 178.469 176.600 0.016 0.000 0.989 222 E CA 1.562 57.973 56.400 0.017 0.000 0.800 222 E CB 0.015 29.724 29.700 0.015 0.000 0.746 222 E HN 0.409 nan 8.360 nan 0.000 0.452 223 E N 0.123 120.334 120.200 0.018 0.000 2.106 223 E HA -0.156 4.191 4.350 -0.004 0.000 0.192 223 E C 2.101 178.705 176.600 0.007 0.000 0.984 223 E CA 1.377 57.784 56.400 0.012 0.000 0.806 223 E CB -0.097 29.612 29.700 0.014 0.000 0.750 223 E HN 0.276 nan 8.360 nan 0.000 0.458 224 S N 0.641 116.349 115.700 0.014 0.000 2.383 224 S HA -0.117 4.350 4.470 -0.004 0.000 0.227 224 S C 2.057 176.665 174.600 0.013 0.000 1.026 224 S CA 0.563 58.771 58.200 0.012 0.000 0.981 224 S CB -0.399 62.815 63.200 0.023 0.000 0.818 224 S HN 0.148 nan 8.310 nan 0.000 0.472 225 I N 1.491 122.069 120.570 0.013 0.000 2.127 225 I HA -0.158 4.010 4.170 -0.004 0.000 0.241 225 I C 2.297 178.420 176.117 0.011 0.000 1.075 225 I CA 1.106 62.413 61.300 0.011 0.000 1.334 225 I CB -0.417 37.590 38.000 0.011 0.000 1.040 225 I HN 0.256 nan 8.210 nan 0.000 0.405 226 I N 0.949 121.525 120.570 0.010 0.000 2.248 226 I HA -0.289 3.878 4.170 -0.004 0.000 0.248 226 I C 2.147 178.270 176.117 0.010 0.000 1.107 226 I CA 1.815 63.120 61.300 0.009 0.000 1.373 226 I CB -1.126 36.878 38.000 0.007 0.000 1.055 226 I HN 0.292 nan 8.210 nan 0.000 0.418 227 K N 0.268 120.675 120.400 0.010 0.000 2.444 227 K HA -0.018 4.300 4.320 -0.004 0.000 0.193 227 K C -0.211 176.408 176.600 0.032 0.000 1.024 227 K CA 0.068 56.365 56.287 0.018 0.000 1.077 227 K CB 0.194 32.694 32.500 -0.000 0.000 0.833 227 K HN 0.185 nan 8.250 nan 0.000 0.517 228 D N 0.960 121.374 120.400 0.023 0.000 2.723 228 D HA -0.189 4.449 4.640 -0.004 0.000 0.236 228 D C -0.667 175.655 176.300 0.037 0.000 1.138 228 D CA 0.916 54.930 54.000 0.023 0.000 0.676 228 D CB -1.297 39.514 40.800 0.019 0.000 1.069 228 D HN 0.292 nan 8.370 nan 0.000 0.430 229 I N 0.796 121.390 120.570 0.040 0.000 2.315 229 I HA 0.046 4.214 4.170 -0.004 0.000 0.291 229 I C 1.067 177.214 176.117 0.050 0.000 1.006 229 I CA -0.264 61.071 61.300 0.059 0.000 1.265 229 I CB 1.592 39.624 38.000 0.053 0.000 1.387 229 I HN -0.099 nan 8.210 nan 0.000 0.475 230 S N 4.081 119.817 115.700 0.061 0.000 2.555 230 S HA -0.055 4.412 4.470 -0.004 0.000 0.293 230 S C 1.410 176.024 174.600 0.023 0.000 1.248 230 S CA 0.131 58.351 58.200 0.033 0.000 1.096 230 S CB 0.532 63.762 63.200 0.050 0.000 0.881 230 S HN 0.758 nan 8.310 nan 0.000 0.498 231 S N 4.032 119.721 115.700 -0.018 0.000 2.383 231 S HA 0.009 4.476 4.470 -0.004 0.000 0.227 231 S C 0.487 175.056 174.600 -0.051 0.000 1.026 231 S CA 1.346 59.532 58.200 -0.022 0.000 0.981 231 S CB -0.411 62.766 63.200 -0.040 0.000 0.818 231 S HN 0.928 nan 8.310 nan 0.000 0.472 232 K N -0.986 119.337 120.400 -0.129 0.000 2.772 232 K HA 0.331 4.649 4.320 -0.004 0.000 0.292 232 K C -2.115 174.307 176.600 -0.297 0.000 1.049 232 K CA -1.032 55.149 56.287 -0.177 0.000 0.846 232 K CB 0.421 32.821 32.500 -0.167 0.000 1.514 232 K HN -0.094 nan 8.250 nan 0.000 0.373 233 E N 1.014 121.014 120.200 -0.333 0.000 2.195 233 E HA 0.335 4.683 4.350 -0.004 0.000 0.271 233 E C -1.247 175.132 176.600 -0.367 0.000 0.923 233 E CA -0.688 55.463 56.400 -0.415 0.000 0.790 233 E CB 0.909 30.191 29.700 -0.697 0.000 1.155 233 E HN 0.419 nan 8.360 nan 0.000 0.402 234 Y N 1.145 121.316 120.300 -0.215 0.000 2.328 234 Y HA 0.411 4.959 4.550 -0.005 0.000 0.337 234 Y C 0.352 176.143 175.900 -0.182 0.000 1.008 234 Y CA -0.877 57.124 58.100 -0.164 0.000 1.129 234 Y CB 0.849 39.254 38.460 -0.091 0.000 1.185 234 Y HN 0.317 nan 8.280 nan 0.000 0.476 235 I N 3.956 124.530 120.570 0.007 0.000 2.378 235 I HA 0.513 4.681 4.170 -0.004 0.000 0.291 235 I C -0.331 175.797 176.117 0.018 0.000 0.992 235 I CA -0.299 60.990 61.300 -0.018 0.000 1.154 235 I CB 1.255 39.231 38.000 -0.040 0.000 1.315 235 I HN 0.627 nan 8.210 nan 0.000 0.448 236 S N 5.103 120.820 115.700 0.030 0.000 2.638 236 S HA 0.563 5.030 4.470 -0.004 0.000 0.274 236 S C -0.921 173.733 174.600 0.091 0.000 1.157 236 S CA -0.841 57.389 58.200 0.050 0.000 0.826 236 S CB 1.837 65.044 63.200 0.012 0.000 1.139 236 S HN 0.377 nan 8.310 nan 0.000 0.474 237 F N 2.515 122.456 119.950 -0.014 0.000 2.427 237 F HA 0.553 5.078 4.527 -0.004 0.000 0.352 237 F C 0.140 175.936 175.800 -0.005 0.000 1.100 237 F CA -0.298 57.698 58.000 -0.006 0.000 1.191 237 F CB 0.717 39.711 39.000 -0.010 0.000 1.128 237 F HN 0.718 nan 8.300 nan 0.000 0.533 238 N N 7.931 126.201 118.700 -0.717 0.000 2.501 238 N HA 0.352 5.090 4.740 -0.004 0.000 0.245 238 N C -2.247 172.841 175.510 -0.703 0.000 0.974 238 N CA -2.533 50.217 53.050 -0.500 0.000 0.941 238 N CB 1.683 39.991 38.487 -0.298 0.000 1.122 238 N HN 0.254 nan 8.380 nan 0.000 0.507 239 P HA -0.125 nan 4.420 nan 0.000 0.220 239 P C 1.161 178.406 177.300 -0.091 0.000 1.148 239 P CA 0.947 63.998 63.100 -0.081 0.000 0.803 239 P CB 0.400 32.155 31.700 0.092 0.000 0.782 240 K N 0.470 120.806 120.400 -0.107 0.000 2.209 240 K HA -0.162 4.156 4.320 -0.004 0.000 0.204 240 K C 1.196 177.743 176.600 -0.088 0.000 1.048 240 K CA 1.447 57.690 56.287 -0.073 0.000 0.940 240 K CB 0.002 32.465 32.500 -0.062 0.000 0.729 240 K HN 0.185 nan 8.250 nan 0.000 0.451 241 E N -0.577 119.530 120.200 -0.156 0.000 2.539 241 E HA -0.002 4.345 4.350 -0.004 0.000 0.215 241 E C -0.263 176.247 176.600 -0.151 0.000 0.965 241 E CA -0.150 56.169 56.400 -0.135 0.000 1.019 241 E CB 0.369 29.990 29.700 -0.132 0.000 1.059 241 E HN 0.271 nan 8.360 nan 0.000 0.496 242 N N 1.874 120.436 118.700 -0.231 0.000 2.725 242 N HA -0.205 4.532 4.740 -0.004 0.000 0.249 242 N C -1.149 174.286 175.510 -0.125 0.000 1.103 242 N CA 1.476 54.454 53.050 -0.120 0.000 0.707 242 N CB -0.847 37.674 38.487 0.057 0.000 1.043 242 N HN 0.356 nan 8.380 nan 0.000 0.553 243 K N -1.136 119.025 120.400 -0.398 0.000 2.555 243 K HA 0.452 4.769 4.320 -0.004 0.000 0.279 243 K C -0.037 176.413 176.600 -0.250 0.000 0.986 243 K CA -0.953 55.236 56.287 -0.164 0.000 0.880 243 K CB 0.849 33.320 32.500 -0.048 0.000 1.474 243 K HN 0.149 nan 8.250 nan 0.000 0.433 244 I N -0.226 120.344 120.570 0.000 0.000 2.634 244 I HA 0.322 4.489 4.170 -0.004 0.000 0.284 244 I C -0.176 175.938 176.117 -0.005 0.000 1.124 244 I CA 0.061 61.379 61.300 0.029 0.000 1.417 244 I CB 1.091 39.157 38.000 0.110 0.000 1.396 244 I HN 0.782 nan 8.210 nan 0.000 0.571 245 T N 2.947 117.497 114.554 -0.007 0.000 2.901 245 T HA 0.705 5.052 4.350 -0.004 0.000 0.293 245 T C -0.729 173.993 174.700 0.037 0.000 1.084 245 T CA -0.843 61.267 62.100 0.016 0.000 1.008 245 T CB 1.876 70.737 68.868 -0.012 0.000 1.170 245 T HN 0.734 nan 8.240 nan 0.000 0.509 246 V N 1.248 121.204 119.914 0.070 0.000 2.823 246 V HA 0.905 5.023 4.120 -0.004 0.000 0.312 246 V C -1.537 174.623 176.094 0.110 0.000 1.072 246 V CA -0.804 61.520 62.300 0.040 0.000 0.937 246 V CB 1.738 33.542 31.823 -0.031 0.000 1.013 246 V HN 1.347 nan 8.190 nan 0.000 0.430 247 K N 2.897 123.344 120.400 0.079 0.000 2.536 247 K HA 0.629 4.947 4.320 -0.004 0.000 0.269 247 K C -0.876 175.750 176.600 0.043 0.000 0.965 247 K CA -0.495 55.856 56.287 0.106 0.000 0.860 247 K CB 1.827 34.381 32.500 0.089 0.000 1.423 247 K HN 0.583 nan 8.250 nan 0.000 0.438 248 S N 0.540 116.261 115.700 0.034 0.000 2.568 248 S HA -0.006 4.461 4.470 -0.004 0.000 0.282 248 S C 1.035 175.547 174.600 -0.146 0.000 1.338 248 S CA -0.131 58.033 58.200 -0.059 0.000 1.045 248 S CB 0.836 64.020 63.200 -0.026 0.000 0.873 248 S HN 0.815 nan 8.310 nan 0.000 0.516 249 K N 2.819 123.007 120.400 -0.354 0.000 2.026 249 K HA -0.137 4.180 4.320 -0.004 0.000 0.208 249 K C 0.278 176.817 176.600 -0.102 0.000 1.048 249 K CA 1.368 57.409 56.287 -0.409 0.000 0.929 249 K CB -0.221 31.936 32.500 -0.571 0.000 0.713 249 K HN 0.818 nan 8.250 nan 0.000 0.439 250 N N 0.923 119.574 118.700 -0.082 0.000 2.443 250 N HA 0.351 5.089 4.740 -0.004 0.000 0.269 250 N C -0.615 174.885 175.510 -0.017 0.000 0.985 250 N CA -0.359 52.675 53.050 -0.027 0.000 0.921 250 N CB 1.097 39.571 38.487 -0.022 0.000 1.195 250 N HN 0.249 nan 8.380 nan 0.000 0.492 251 L N 0.000 121.221 121.223 -0.004 0.000 2.949 251 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 251 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 251 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502