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 1vza_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSD LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK APEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.655 32.600 0.091 0.000 1.302 2 L N 1.744 123.052 121.223 0.142 0.000 2.191 2 L HA -0.228 nan 4.340 nan 0.000 0.212 2 L C 0.086 177.140 176.870 0.306 0.000 1.103 2 L CA 2.425 57.388 54.840 0.205 0.000 0.769 2 L CB 0.171 42.338 42.059 0.180 0.000 0.908 2 L HN 0.523 8.830 8.230 0.129 0.000 0.438 3 E N -3.750 116.605 120.200 0.259 0.000 2.444 3 E HA -0.115 nan 4.350 nan 0.000 0.191 3 E C 1.003 177.785 176.600 0.303 0.000 1.041 3 E CA -0.081 56.526 56.400 0.343 0.000 0.883 3 E CB -0.910 28.938 29.700 0.247 0.000 1.024 3 E HN -0.463 7.991 8.360 0.194 0.022 0.470 4 Q N 2.412 122.328 119.800 0.193 0.000 2.124 4 Q HA -0.118 nan 4.340 nan 0.000 0.202 4 Q C -1.136 174.931 176.000 0.111 0.000 0.977 4 Q CA 4.394 60.272 55.803 0.125 0.000 0.850 4 Q CB -2.082 26.699 28.738 0.072 0.000 0.901 4 Q HN -0.432 7.863 8.270 0.176 0.081 0.429 5 P HA -0.231 nan 4.420 nan 0.000 0.222 5 P C 0.920 178.303 177.300 0.139 0.000 1.142 5 P CA 2.562 65.686 63.100 0.040 0.000 0.788 5 P CB -0.450 31.154 31.700 -0.160 0.000 0.767 6 Y N -1.108 119.287 120.300 0.159 0.000 2.231 6 Y HA -0.242 nan 4.550 nan 0.000 0.294 6 Y C 1.012 176.950 175.900 0.063 0.000 1.120 6 Y CA 3.769 61.958 58.100 0.148 0.000 1.141 6 Y CB 0.354 38.933 38.460 0.198 0.000 1.022 6 Y HN -0.263 8.055 8.280 0.372 0.184 0.523 7 L N -0.682 120.438 121.223 -0.172 0.000 2.027 7 L HA -0.370 nan 4.340 nan 0.000 0.206 7 L C 2.349 179.097 176.870 -0.204 0.000 1.074 7 L CA 2.096 56.809 54.840 -0.211 0.000 0.745 7 L CB -1.430 40.618 42.059 -0.017 0.000 0.898 7 L HN -0.625 7.657 8.230 0.087 0.000 0.433 8 D N -0.747 119.590 120.400 -0.105 0.000 2.149 8 D HA -0.340 nan 4.640 nan 0.000 0.194 8 D C 2.905 179.116 176.300 -0.149 0.000 1.001 8 D CA 3.494 57.442 54.000 -0.085 0.000 0.849 8 D CB -0.363 40.423 40.800 -0.023 0.000 0.939 8 D HN -0.313 8.032 8.370 -0.042 0.000 0.449 9 L N -1.871 119.216 121.223 -0.226 0.000 2.141 9 L HA -0.134 nan 4.340 nan 0.000 0.209 9 L C 1.365 177.993 176.870 -0.403 0.000 1.094 9 L CA 2.637 57.234 54.840 -0.405 0.000 0.763 9 L CB -0.536 41.259 42.059 -0.441 0.000 0.908 9 L HN -0.428 7.495 8.230 -0.191 0.192 0.437 10 A N -0.937 121.635 122.820 -0.413 0.000 1.929 10 A HA -0.308 nan 4.320 nan 0.000 0.216 10 A C 1.796 179.276 177.584 -0.174 0.000 1.176 10 A CA 2.749 54.603 52.037 -0.305 0.000 0.628 10 A CB -0.808 18.003 19.000 -0.316 0.000 0.816 10 A HN -0.167 7.566 8.150 -0.491 0.121 0.444 11 K N -0.793 119.511 120.400 -0.159 0.000 1.965 11 K HA -0.371 nan 4.320 nan 0.000 0.218 11 K C 1.963 178.512 176.600 -0.084 0.000 1.048 11 K CA 3.538 59.768 56.287 -0.095 0.000 0.960 11 K CB -0.198 32.251 32.500 -0.084 0.000 0.732 11 K HN 0.078 8.210 8.250 -0.195 0.000 0.444 12 K N -1.183 119.151 120.400 -0.111 0.000 2.127 12 K HA -0.364 nan 4.320 nan 0.000 0.208 12 K C 2.271 178.805 176.600 -0.110 0.000 1.047 12 K CA 3.204 59.426 56.287 -0.109 0.000 0.927 12 K CB -0.055 32.363 32.500 -0.137 0.000 0.716 12 K HN -0.756 7.418 8.250 -0.128 0.000 0.450 13 V N -0.258 119.581 119.914 -0.125 0.000 2.244 13 V HA -0.409 nan 4.120 nan 0.000 0.244 13 V C 1.824 177.936 176.094 0.030 0.000 1.042 13 V CA 4.205 66.464 62.300 -0.068 0.000 1.006 13 V CB -0.708 31.089 31.823 -0.044 0.000 0.641 13 V HN -0.636 7.454 8.190 -0.168 0.000 0.446 14 L N -1.991 119.278 121.223 0.076 0.000 2.034 14 L HA -0.514 nan 4.340 nan 0.000 0.217 14 L C 1.575 178.533 176.870 0.147 0.000 1.077 14 L CA 3.125 58.078 54.840 0.188 0.000 0.769 14 L CB -0.696 41.416 42.059 0.087 0.000 0.890 14 L HN -0.310 7.927 8.230 0.012 0.000 0.435 15 D N -5.043 115.375 120.400 0.029 0.000 2.347 15 D HA -0.040 nan 4.640 nan 0.000 0.213 15 D C 0.881 177.139 176.300 -0.069 0.000 0.985 15 D CA 1.947 55.940 54.000 -0.012 0.000 0.879 15 D CB 0.566 41.352 40.800 -0.022 0.000 0.919 15 D HN -0.582 7.774 8.370 0.004 0.016 0.526 16 E N -4.472 115.659 120.200 -0.115 0.000 3.085 16 E HA 0.184 nan 4.350 nan 0.000 0.179 16 E C 0.047 176.463 176.600 -0.307 0.000 0.951 16 E CA -0.707 55.575 56.400 -0.195 0.000 1.326 16 E CB 0.183 29.781 29.700 -0.171 0.000 1.043 16 E HN -0.254 7.941 8.360 -0.094 0.109 0.457 17 G N 0.843 109.468 108.800 -0.291 0.000 2.364 17 G HA2 -0.061 nan 3.960 nan 0.000 0.267 17 G HA3 -0.061 nan 3.960 nan 0.000 0.267 17 G C -0.639 173.981 174.900 -0.467 0.000 1.233 17 G CA 0.078 44.989 45.100 -0.315 0.000 0.885 17 G HN -0.238 7.913 8.290 -0.233 0.000 0.490 18 H N 2.166 121.097 119.070 -0.232 0.000 2.482 18 H HA 0.078 nan 4.556 nan 0.000 0.344 18 H C -0.247 175.010 175.328 -0.120 0.000 1.151 18 H CA -2.417 53.521 56.048 -0.184 0.000 1.300 18 H CB 1.890 31.610 29.762 -0.070 0.000 1.494 18 H HN -0.345 7.799 8.280 -0.226 0.000 0.542 19 F N 1.704 121.633 119.950 -0.035 0.000 2.578 19 F HA -0.045 nan 4.527 nan 0.000 0.376 19 F C -1.017 174.802 175.800 0.032 0.000 1.085 19 F CA 0.442 58.473 58.000 0.052 0.000 1.260 19 F CB 0.244 39.293 39.000 0.082 0.000 1.095 19 F HN 0.082 8.538 8.300 0.261 0.000 0.573 20 K N 7.649 127.792 120.400 -0.429 0.000 2.270 20 K HA 0.484 nan 4.320 nan 0.000 0.255 20 K C -2.480 173.652 176.600 -0.780 0.000 0.936 20 K CA -3.622 52.388 56.287 -0.462 0.000 0.809 20 K CB 2.738 35.068 32.500 -0.283 0.000 1.131 20 K HN 0.445 8.346 8.250 -0.379 0.121 0.427 21 P HA 0.241 nan 4.420 nan 0.000 0.277 21 P C -1.830 175.306 177.300 -0.275 0.000 1.271 21 P CA -0.704 62.140 63.100 -0.427 0.000 0.795 21 P CB 0.709 32.309 31.700 -0.167 0.000 1.101 22 D N -1.967 118.307 120.400 -0.211 0.000 2.677 22 D HA 0.109 nan 4.640 nan 0.000 0.298 22 D C 0.905 177.042 176.300 -0.272 0.000 1.250 22 D CA -1.573 52.320 54.000 -0.179 0.000 0.888 22 D CB 1.286 42.038 40.800 -0.080 0.000 1.397 22 D HN 0.050 8.297 8.370 -0.204 0.000 0.461 23 R N -0.781 119.607 120.500 -0.188 0.000 2.112 23 R HA -0.282 nan 4.340 nan 0.000 0.242 23 R C 1.069 177.134 176.300 -0.391 0.000 1.137 23 R CA 3.069 59.038 56.100 -0.218 0.000 0.944 23 R CB -0.123 30.143 30.300 -0.056 0.000 0.857 23 R HN 0.410 8.618 8.270 -0.103 0.000 0.435 24 T N -5.798 108.622 114.554 -0.224 0.000 3.366 24 T HA 0.230 nan 4.350 nan 0.000 0.249 24 T C -0.086 174.529 174.700 -0.141 0.000 1.028 24 T CA -1.232 60.777 62.100 -0.152 0.000 0.938 24 T CB -0.929 67.903 68.868 -0.060 0.000 1.046 24 T HN -0.515 7.869 8.240 -0.119 -0.215 0.587 25 H N -0.705 118.359 119.070 -0.009 0.000 2.529 25 H HA -0.443 nan 4.556 nan 0.000 0.319 25 H C -0.467 174.875 175.328 0.024 0.000 1.072 25 H CA 1.003 57.054 56.048 0.005 0.000 1.126 25 H CB -2.931 26.822 29.762 -0.016 0.000 1.474 25 H HN 0.101 7.758 8.280 -0.890 0.089 0.406 26 T N -4.619 109.966 114.554 0.051 0.000 2.819 26 T HA 0.305 nan 4.350 nan 0.000 0.271 26 T C -1.803 172.982 174.700 0.143 0.000 0.986 26 T CA -2.671 59.473 62.100 0.073 0.000 0.989 26 T CB 3.241 72.072 68.868 -0.062 0.000 1.396 26 T HN -0.677 7.666 8.240 -0.008 -0.108 0.597 27 G N -1.736 107.202 108.800 0.229 0.000 2.498 27 G HA2 0.689 nan 3.960 nan 0.000 0.312 27 G HA3 0.689 nan 3.960 nan 0.000 0.312 27 G C -1.747 173.239 174.900 0.144 0.000 1.230 27 G CA -1.175 44.021 45.100 0.159 0.000 0.968 27 G HN -0.016 8.433 8.290 0.266 0.000 0.481 28 T N -2.692 111.804 114.554 -0.096 0.000 2.900 28 T HA 0.766 nan 4.350 nan 0.000 0.295 28 T C -1.318 173.492 174.700 0.183 0.000 1.044 28 T CA -2.167 59.913 62.100 -0.034 0.000 0.995 28 T CB 2.906 71.635 68.868 -0.231 0.000 1.072 28 T HN 0.424 8.395 8.240 -0.447 0.000 0.473 29 Y N 3.340 123.643 120.300 0.004 0.000 2.328 29 Y HA 0.649 nan 4.550 nan 0.000 0.337 29 Y C -1.882 174.033 175.900 0.025 0.000 1.008 29 Y CA -2.292 55.840 58.100 0.053 0.000 1.129 29 Y CB 1.737 40.229 38.460 0.053 0.000 1.185 29 Y HN 0.685 9.111 8.280 0.243 0.000 0.476 30 S N 2.333 118.103 115.700 0.117 0.000 2.570 30 S HA 0.917 nan 4.470 nan 0.000 0.286 30 S C -2.004 172.660 174.600 0.106 0.000 1.099 30 S CA -2.156 56.111 58.200 0.110 0.000 0.913 30 S CB 2.238 65.477 63.200 0.066 0.000 1.085 30 S HN 0.197 8.560 8.310 0.089 0.000 0.480 31 I N -2.053 118.578 120.570 0.101 0.000 3.174 31 I HA 0.699 nan 4.170 nan 0.000 0.313 31 I C -2.651 173.614 176.117 0.246 0.000 1.155 31 I CA -1.656 59.713 61.300 0.116 0.000 0.977 31 I CB 4.226 42.227 38.000 0.000 0.000 1.248 31 I HN 0.545 8.821 8.210 0.110 0.000 0.453 32 F N 2.212 122.201 119.950 0.065 0.000 2.556 32 F HA 0.430 nan 4.527 nan 0.000 0.314 32 F C -0.501 175.361 175.800 0.103 0.000 1.106 32 F CA -1.742 56.310 58.000 0.087 0.000 0.911 32 F CB 2.651 41.703 39.000 0.085 0.000 1.190 32 F HN -0.009 8.447 8.300 0.260 0.000 0.448 33 G N 8.362 116.975 108.800 -0.312 0.000 3.129 33 G HA2 -0.329 nan 3.960 nan 0.000 0.385 33 G HA3 -0.329 nan 3.960 nan 0.000 0.385 33 G C -1.926 173.004 174.900 0.050 0.000 1.046 33 G CA 0.165 45.127 45.100 -0.230 0.000 0.933 33 G HN 0.077 8.229 8.290 -0.231 0.000 0.424 34 H N 2.547 121.635 119.070 0.029 0.000 3.029 34 H HA 0.175 nan 4.556 nan 0.000 0.358 34 H C -2.811 172.632 175.328 0.191 0.000 1.129 34 H CA -0.284 55.819 56.048 0.093 0.000 1.230 34 H CB 4.056 33.857 29.762 0.065 0.000 1.827 34 H HN -0.324 8.066 8.280 0.183 0.000 0.530 35 Q N 6.317 125.974 119.800 -0.239 0.000 2.347 35 Q HA 0.691 nan 4.340 nan 0.000 0.271 35 Q C -1.914 173.919 176.000 -0.278 0.000 1.064 35 Q CA -1.833 53.877 55.803 -0.154 0.000 0.800 35 Q CB 3.030 31.669 28.738 -0.164 0.000 1.304 35 Q HN 0.240 8.105 8.270 -0.675 0.000 0.438 36 M N 2.498 122.013 119.600 -0.141 0.000 2.575 36 M HA 0.588 nan 4.480 nan 0.000 0.284 36 M C -2.697 173.416 176.300 -0.312 0.000 1.253 36 M CA -0.898 54.282 55.300 -0.200 0.000 0.861 36 M CB 4.608 37.183 32.600 -0.041 0.000 1.733 36 M HN 0.341 8.577 8.290 -0.090 0.000 0.462 37 R N -2.226 117.999 120.500 -0.458 0.000 2.837 37 R HA 0.919 nan 4.340 nan 0.000 0.271 37 R C -1.923 173.965 176.300 -0.687 0.000 0.993 37 R CA -1.204 54.631 56.100 -0.441 0.000 0.931 37 R CB 3.579 33.736 30.300 -0.237 0.000 1.206 37 R HN 0.255 8.255 8.270 -0.451 0.000 0.474 38 F N -1.707 118.259 119.950 0.027 0.000 2.561 38 F HA 0.199 nan 4.527 nan 0.000 0.313 38 F C -1.572 174.282 175.800 0.089 0.000 1.126 38 F CA -1.185 56.863 58.000 0.081 0.000 0.918 38 F CB 4.297 43.381 39.000 0.139 0.000 1.199 38 F HN 0.669 9.043 8.300 0.123 0.000 0.444 39 D N 4.550 125.077 120.400 0.213 0.000 2.468 39 D HA 0.302 nan 4.640 nan 0.000 0.218 39 D C 0.687 177.097 176.300 0.183 0.000 1.155 39 D CA -0.662 53.430 54.000 0.154 0.000 0.924 39 D CB -0.569 40.291 40.800 0.100 0.000 1.029 39 D HN 0.450 8.944 8.370 0.207 0.000 0.515 40 L N 2.505 123.854 121.223 0.210 0.000 2.551 40 L HA -0.272 nan 4.340 nan 0.000 0.230 40 L C 1.216 178.220 176.870 0.224 0.000 1.163 40 L CA 1.691 56.679 54.840 0.247 0.000 0.826 40 L CB -0.927 41.332 42.059 0.333 0.000 0.943 40 L HN 0.026 8.379 8.230 0.206 0.000 0.452 41 S N -2.412 113.377 115.700 0.148 0.000 2.634 41 S HA -0.040 nan 4.470 nan 0.000 0.221 41 S C 0.990 175.658 174.600 0.113 0.000 0.952 41 S CA 1.279 59.551 58.200 0.119 0.000 0.930 41 S CB -0.159 63.089 63.200 0.081 0.000 0.780 41 S HN -0.510 7.982 8.310 0.132 -0.103 0.498 42 K N 0.515 120.988 120.400 0.122 0.000 2.358 42 K HA 0.262 nan 4.320 nan 0.000 0.200 42 K C -0.573 176.096 176.600 0.114 0.000 1.030 42 K CA -1.110 55.240 56.287 0.106 0.000 1.097 42 K CB 0.338 32.897 32.500 0.098 0.000 0.862 42 K HN -0.206 8.073 8.250 0.137 0.053 0.534 43 G N -1.916 106.968 108.800 0.139 0.000 2.352 43 G HA2 -0.001 nan 3.960 nan 0.000 0.283 43 G HA3 -0.001 nan 3.960 nan 0.000 0.283 43 G C -2.776 172.221 174.900 0.161 0.000 1.308 43 G CA 0.008 45.192 45.100 0.139 0.000 0.892 43 G HN -0.885 7.503 8.290 0.163 0.000 0.504 44 F N 1.127 121.065 119.950 -0.020 0.000 2.496 44 F HA 0.537 nan 4.527 nan 0.000 0.341 44 F C -1.782 173.953 175.800 -0.109 0.000 1.134 44 F CA -3.836 54.100 58.000 -0.107 0.000 0.968 44 F CB 3.996 42.857 39.000 -0.232 0.000 1.205 44 F HN -0.163 8.243 8.300 0.176 0.000 0.436 45 P HA 0.024 nan 4.420 nan 0.000 0.232 45 P C -1.707 175.358 177.300 -0.391 0.000 1.738 45 P CA -0.003 62.836 63.100 -0.434 0.000 0.948 45 P CB -1.112 30.245 31.700 -0.573 0.000 1.943 46 L N -0.011 121.101 121.223 -0.185 0.000 2.305 46 L HA 0.017 nan 4.340 nan 0.000 0.281 46 L C -1.219 175.672 176.870 0.034 0.000 1.085 46 L CA -0.126 54.672 54.840 -0.069 0.000 0.813 46 L CB 1.398 43.360 42.059 -0.161 0.000 1.157 46 L HN -0.132 8.016 8.230 -0.065 0.043 0.436 47 L N 1.562 122.808 121.223 0.039 0.000 2.461 47 L HA 0.024 nan 4.340 nan 0.000 0.272 47 L C 1.248 178.262 176.870 0.239 0.000 1.197 47 L CA 0.169 55.061 54.840 0.086 0.000 0.836 47 L CB 0.660 42.715 42.059 -0.006 0.000 1.105 47 L HN -0.098 8.131 8.230 -0.000 0.000 0.477 48 T N -0.875 113.799 114.554 0.199 0.000 3.037 48 T HA 0.119 nan 4.350 nan 0.000 0.252 48 T C 1.560 176.377 174.700 0.195 0.000 1.073 48 T CA 2.566 64.786 62.100 0.199 0.000 1.091 48 T CB 0.340 69.317 68.868 0.183 0.000 0.935 48 T HN 0.367 9.125 8.240 0.158 -0.423 0.488 49 T N -1.066 113.550 114.554 0.104 0.000 3.148 49 T HA -0.063 nan 4.350 nan 0.000 0.253 49 T C -1.076 173.653 174.700 0.048 0.000 1.134 49 T CA 1.318 63.393 62.100 -0.042 0.000 1.051 49 T CB -0.611 68.182 68.868 -0.124 0.000 0.959 49 T HN -0.325 8.202 8.240 0.099 -0.227 0.525 50 K N -0.179 120.293 120.400 0.120 0.000 2.635 50 K HA 0.064 nan 4.320 nan 0.000 0.266 50 K C -2.310 174.368 176.600 0.130 0.000 1.033 50 K CA -0.098 56.262 56.287 0.121 0.000 0.919 50 K CB 2.446 34.993 32.500 0.079 0.000 1.289 50 K HN -0.774 7.506 8.250 0.135 0.051 0.463 51 K N 6.869 127.350 120.400 0.135 0.000 2.484 51 K HA -0.160 nan 4.320 nan 0.000 0.280 51 K C -1.013 175.679 176.600 0.154 0.000 1.013 51 K CA 0.950 57.336 56.287 0.165 0.000 1.029 51 K CB 0.544 33.113 32.500 0.115 0.000 0.902 51 K HN -0.200 8.129 8.250 0.132 0.000 0.481 52 V N 4.588 124.632 119.914 0.216 0.000 2.588 52 V HA 0.362 nan 4.120 nan 0.000 0.304 52 V C -1.885 174.323 176.094 0.190 0.000 1.042 52 V CA -3.877 58.524 62.300 0.169 0.000 0.877 52 V CB 0.695 32.592 31.823 0.123 0.000 0.996 52 V HN -0.276 8.122 8.190 0.346 0.000 0.425 53 P HA 0.331 nan 4.420 nan 0.000 0.297 53 P C -0.824 176.539 177.300 0.105 0.000 1.342 53 P CA -0.692 62.496 63.100 0.146 0.000 0.801 53 P CB 0.760 32.539 31.700 0.131 0.000 0.920 54 F N 7.541 127.412 119.950 -0.132 0.000 2.615 54 F HA -0.117 nan 4.527 nan 0.000 0.297 54 F C 0.704 176.391 175.800 -0.189 0.000 1.124 54 F CA 1.484 59.347 58.000 -0.228 0.000 1.451 54 F CB 0.254 39.067 39.000 -0.311 0.000 1.103 54 F HN 0.466 8.860 8.300 0.157 0.000 0.569 55 G N -1.117 107.692 108.800 0.014 0.000 2.432 55 G HA2 -0.301 nan 3.960 nan 0.000 0.219 55 G HA3 -0.301 nan 3.960 nan 0.000 0.219 55 G C 0.609 175.420 174.900 -0.150 0.000 1.135 55 G CA 2.278 47.331 45.100 -0.077 0.000 0.767 55 G HN 0.447 8.785 8.290 0.081 0.000 0.550 56 L N 0.034 121.202 121.223 -0.091 0.000 2.240 56 L HA -0.144 nan 4.340 nan 0.000 0.211 56 L C 1.876 178.660 176.870 -0.144 0.000 1.106 56 L CA 2.531 57.351 54.840 -0.033 0.000 0.793 56 L CB 0.271 42.427 42.059 0.162 0.000 0.927 56 L HN -0.728 7.459 8.230 -0.034 0.023 0.446 57 I N -1.014 119.286 120.570 -0.449 0.000 2.480 57 I HA -0.474 nan 4.170 nan 0.000 0.251 57 I C 1.193 176.958 176.117 -0.587 0.000 1.124 57 I CA 3.463 64.319 61.300 -0.741 0.000 1.444 57 I CB -0.049 37.382 38.000 -0.948 0.000 1.098 57 I HN -0.951 6.905 8.210 -0.414 0.105 0.428 58 K N 0.489 120.500 120.400 -0.648 0.000 2.002 58 K HA -0.417 nan 4.320 nan 0.000 0.209 58 K C 2.621 179.008 176.600 -0.355 0.000 1.048 58 K CA 4.200 60.153 56.287 -0.556 0.000 0.930 58 K CB -0.243 31.942 32.500 -0.526 0.000 0.714 58 K HN 0.132 7.967 8.250 -0.692 0.000 0.438 59 S N -1.653 113.863 115.700 -0.305 0.000 2.348 59 S HA -0.347 nan 4.470 nan 0.000 0.221 59 S C 1.644 176.121 174.600 -0.205 0.000 1.033 59 S CA 3.540 61.566 58.200 -0.290 0.000 1.010 59 S CB -0.376 62.617 63.200 -0.345 0.000 0.891 59 S HN -0.067 8.066 8.310 -0.295 0.000 0.442 60 D N 3.074 123.337 120.400 -0.228 0.000 2.156 60 D HA -0.335 nan 4.640 nan 0.000 0.190 60 D C 2.015 177.948 176.300 -0.611 0.000 0.998 60 D CA 2.939 56.774 54.000 -0.276 0.000 0.842 60 D CB 0.054 40.824 40.800 -0.049 0.000 0.974 60 D HN -0.893 7.356 8.370 -0.202 0.000 0.447 61 L N -0.755 120.138 121.223 -0.549 0.000 2.043 61 L HA -0.349 nan 4.340 nan 0.000 0.212 61 L C 1.881 178.556 176.870 -0.325 0.000 1.075 61 L CA 3.176 57.710 54.840 -0.510 0.000 0.752 61 L CB -0.027 41.870 42.059 -0.269 0.000 0.891 61 L HN 0.005 7.976 8.230 -0.431 0.000 0.432 62 L N -2.837 118.240 121.223 -0.243 0.000 2.127 62 L HA -0.477 nan 4.340 nan 0.000 0.211 62 L C 2.137 178.764 176.870 -0.404 0.000 1.089 62 L CA 2.801 57.496 54.840 -0.242 0.000 0.757 62 L CB -0.731 41.233 42.059 -0.159 0.000 0.899 62 L HN -0.534 7.525 8.230 -0.258 0.016 0.434 63 W N -0.373 120.667 121.300 -0.433 0.000 2.333 63 W HA -0.386 nan 4.660 nan 0.000 0.316 63 W C 2.035 178.401 176.519 -0.256 0.000 1.215 63 W CA 4.933 62.033 57.345 -0.408 0.000 1.278 63 W CB -0.378 28.960 29.460 -0.203 0.000 1.154 63 W HN -0.309 7.833 8.180 -0.029 0.020 0.486 64 F N -2.407 117.526 119.950 -0.029 0.000 2.091 64 F HA -0.385 nan 4.527 nan 0.000 0.299 64 F C 2.497 178.284 175.800 -0.021 0.000 1.103 64 F CA 2.120 59.993 58.000 -0.213 0.000 1.228 64 F CB -1.162 37.634 39.000 -0.339 0.000 0.984 64 F HN -0.958 7.134 8.300 -0.347 0.000 0.477 65 L N -3.115 118.275 121.223 0.278 0.000 2.450 65 L HA -0.355 nan 4.340 nan 0.000 0.224 65 L C 1.597 178.633 176.870 0.277 0.000 1.149 65 L CA 2.131 57.199 54.840 0.380 0.000 0.816 65 L CB -0.874 41.424 42.059 0.399 0.000 0.932 65 L HN -0.327 7.935 8.230 0.177 0.074 0.449 66 H N -3.826 115.232 119.070 -0.020 0.000 2.586 66 H HA 0.072 nan 4.556 nan 0.000 0.273 66 H C 1.146 176.338 175.328 -0.226 0.000 0.997 66 H CA -0.922 55.031 56.048 -0.158 0.000 1.177 66 H CB 0.290 29.903 29.762 -0.249 0.000 1.471 66 H HN -0.117 7.947 8.280 -0.048 0.187 0.538 67 G N -0.443 108.289 108.800 -0.113 0.000 2.195 67 G HA2 -0.402 nan 3.960 nan 0.000 0.246 67 G HA3 -0.402 nan 3.960 nan 0.000 0.246 67 G C -0.971 173.754 174.900 -0.292 0.000 0.984 67 G CA 0.132 45.123 45.100 -0.182 0.000 0.633 67 G HN -0.351 7.897 8.290 -0.069 0.000 0.525 68 D N 1.481 121.640 120.400 -0.401 0.000 2.389 68 D HA 0.052 nan 4.640 nan 0.000 0.247 68 D C -0.394 175.377 176.300 -0.882 0.000 1.128 68 D CA 0.900 54.574 54.000 -0.543 0.000 0.884 68 D CB 1.937 42.418 40.800 -0.532 0.000 1.194 68 D HN -0.736 7.356 8.370 -0.370 0.056 0.441 69 T N -3.029 111.197 114.554 -0.547 0.000 3.266 69 T HA 0.152 nan 4.350 nan 0.000 0.278 69 T C -0.807 173.863 174.700 -0.050 0.000 1.010 69 T CA -2.107 59.681 62.100 -0.519 0.000 0.909 69 T CB -0.479 68.209 68.868 -0.300 0.000 1.122 69 T HN 0.218 8.270 8.240 -0.314 0.000 0.536 70 N N 0.524 119.362 118.700 0.229 0.000 2.314 70 N HA 0.465 nan 4.740 nan 0.000 0.294 70 N C 0.518 176.436 175.510 0.679 0.000 1.029 70 N CA -1.452 51.860 53.050 0.436 0.000 0.845 70 N CB 3.046 41.669 38.487 0.227 0.000 1.321 70 N HN -0.421 8.147 8.380 0.122 -0.115 0.481 71 I N 6.504 127.344 120.570 0.450 0.000 3.083 71 I HA -0.408 nan 4.170 nan 0.000 0.273 71 I C 0.407 176.625 176.117 0.169 0.000 1.297 71 I CA 2.345 63.795 61.300 0.251 0.000 1.452 71 I CB -0.521 37.657 38.000 0.296 0.000 1.078 71 I HN 0.788 9.228 8.210 0.384 0.000 0.484 72 R N 1.026 121.649 120.500 0.205 0.000 2.092 72 R HA -0.359 nan 4.340 nan 0.000 0.231 72 R C 1.796 178.183 176.300 0.145 0.000 1.119 72 R CA 3.938 60.114 56.100 0.126 0.000 0.970 72 R CB -0.273 30.098 30.300 0.118 0.000 0.864 72 R HN 0.255 8.975 8.270 0.255 -0.297 0.440 73 F N -0.005 120.014 119.950 0.115 0.000 2.171 73 F HA -0.279 nan 4.527 nan 0.000 0.300 73 F C 1.138 176.984 175.800 0.077 0.000 1.090 73 F CA 3.107 61.202 58.000 0.160 0.000 1.293 73 F CB -0.022 39.146 39.000 0.280 0.000 1.013 73 F HN -0.693 7.880 8.300 0.470 0.009 0.486 74 L N -1.624 119.533 121.223 -0.109 0.000 2.005 74 L HA -0.427 nan 4.340 nan 0.000 0.207 74 L C 2.108 178.824 176.870 -0.257 0.000 1.072 74 L CA 3.247 57.901 54.840 -0.311 0.000 0.744 74 L CB -0.295 41.525 42.059 -0.398 0.000 0.895 74 L HN -0.723 7.407 8.230 0.020 0.111 0.433 75 L N -2.138 118.989 121.223 -0.161 0.000 2.042 75 L HA -0.478 nan 4.340 nan 0.000 0.210 75 L C 2.763 179.513 176.870 -0.200 0.000 1.076 75 L CA 3.032 57.785 54.840 -0.146 0.000 0.749 75 L CB -0.924 41.129 42.059 -0.010 0.000 0.893 75 L HN 0.120 8.302 8.230 -0.080 0.000 0.432 76 Q N -2.497 117.164 119.800 -0.232 0.000 2.181 76 Q HA -0.375 nan 4.340 nan 0.000 0.205 76 Q C 1.434 177.061 176.000 -0.622 0.000 0.980 76 Q CA 2.857 58.442 55.803 -0.364 0.000 0.862 76 Q CB -0.048 28.464 28.738 -0.376 0.000 0.905 76 Q HN 0.071 8.234 8.270 -0.171 0.005 0.429 77 H N -3.864 114.987 119.070 -0.366 0.000 2.519 77 H HA 0.080 nan 4.556 nan 0.000 0.289 77 H C -0.938 174.202 175.328 -0.314 0.000 1.040 77 H CA -0.149 55.661 56.048 -0.397 0.000 1.165 77 H CB -0.069 29.313 29.762 -0.633 0.000 1.462 77 H HN -0.456 7.421 8.280 -0.376 0.178 0.555 78 R N -5.205 115.138 120.500 -0.262 0.000 3.875 78 R HA -0.409 nan 4.340 nan 0.000 0.321 78 R C -0.995 175.064 176.300 -0.401 0.000 1.196 78 R CA 1.385 57.333 56.100 -0.254 0.000 0.868 78 R CB -2.533 27.695 30.300 -0.120 0.000 1.333 78 R HN 0.199 8.094 8.270 -0.288 0.202 0.522 79 N N -0.726 117.695 118.700 -0.465 0.000 2.443 79 N HA 0.096 nan 4.740 nan 0.000 0.295 79 N C -0.855 174.307 175.510 -0.581 0.000 1.076 79 N CA -0.646 52.162 53.050 -0.403 0.000 0.919 79 N CB 1.345 39.700 38.487 -0.219 0.000 1.176 79 N HN -0.223 7.779 8.380 -0.387 0.146 0.487 80 H N 0.680 119.748 119.070 -0.003 0.000 3.124 80 H HA 0.232 nan 4.556 nan 0.000 0.250 80 H C 1.388 176.696 175.328 -0.033 0.000 1.184 80 H CA -0.654 55.397 56.048 0.006 0.000 1.013 80 H CB 0.892 30.639 29.762 -0.025 0.000 1.891 80 H HN 0.328 8.562 8.280 -0.077 0.000 0.687 81 I N 1.504 122.059 120.570 -0.025 0.000 2.145 81 I HA -0.462 nan 4.170 nan 0.000 0.244 81 I C 1.219 177.151 176.117 -0.309 0.000 1.075 81 I CA 3.132 64.270 61.300 -0.269 0.000 1.332 81 I CB -1.304 36.381 38.000 -0.526 0.000 1.033 81 I HN 0.061 8.578 8.210 -0.008 -0.311 0.410 82 W N -3.601 117.801 121.300 0.170 0.000 2.519 82 W HA -0.218 nan 4.660 nan 0.000 0.266 82 W C 1.362 178.087 176.519 0.343 0.000 1.253 82 W CA 0.674 58.211 57.345 0.321 0.000 1.274 82 W CB -0.443 29.101 29.460 0.140 0.000 1.114 82 W HN -0.151 8.081 8.180 0.107 0.011 0.596 83 D N -0.558 120.056 120.400 0.356 0.000 2.230 83 D HA -0.490 nan 4.640 nan 0.000 0.189 83 D C 1.810 178.247 176.300 0.228 0.000 1.006 83 D CA 4.036 58.219 54.000 0.306 0.000 0.853 83 D CB -0.121 40.794 40.800 0.192 0.000 0.959 83 D HN -0.260 8.059 8.370 0.263 0.209 0.449 84 E N -0.936 119.268 120.200 0.007 0.000 2.265 84 E HA -0.297 nan 4.350 nan 0.000 0.196 84 E C 2.724 179.297 176.600 -0.044 0.000 0.996 84 E CA 2.432 58.713 56.400 -0.199 0.000 0.832 84 E CB -0.135 29.314 29.700 -0.418 0.000 0.756 84 E HN 0.067 8.405 8.360 -0.037 0.000 0.491 85 W N -1.812 119.593 121.300 0.175 0.000 2.658 85 W HA -0.113 nan 4.660 nan 0.000 0.263 85 W C 1.574 178.234 176.519 0.234 0.000 1.274 85 W CA 1.928 59.409 57.345 0.227 0.000 1.343 85 W CB -0.518 29.103 29.460 0.268 0.000 1.106 85 W HN -0.511 7.875 8.180 0.386 0.026 0.615 86 A N 0.253 123.362 122.820 0.482 0.000 1.898 86 A HA -0.238 nan 4.320 nan 0.000 0.214 86 A C 1.398 179.061 177.584 0.132 0.000 1.183 86 A CA 2.654 54.919 52.037 0.379 0.000 0.622 86 A CB -0.992 18.311 19.000 0.505 0.000 0.824 86 A HN -0.422 8.032 8.150 0.506 0.000 0.444 87 F N -0.186 119.557 119.950 -0.346 0.000 2.087 87 F HA -0.514 nan 4.527 nan 0.000 0.299 87 F C 1.089 176.791 175.800 -0.163 0.000 1.100 87 F CA 3.248 60.807 58.000 -0.736 0.000 1.226 87 F CB 0.140 38.787 39.000 -0.590 0.000 0.983 87 F HN -0.488 7.852 8.300 0.067 0.000 0.479 88 E N -1.798 118.676 120.200 0.457 0.000 2.065 88 E HA -0.521 nan 4.350 nan 0.000 0.201 88 E C 2.213 178.986 176.600 0.288 0.000 1.016 88 E CA 3.475 60.181 56.400 0.511 0.000 0.818 88 E CB -0.327 29.637 29.700 0.439 0.000 0.749 88 E HN -0.194 8.399 8.360 0.369 -0.011 0.453 89 K N -1.774 118.768 120.400 0.238 0.000 2.002 89 K HA -0.305 nan 4.320 nan 0.000 0.209 89 K C 2.224 178.884 176.600 0.100 0.000 1.048 89 K CA 2.477 58.885 56.287 0.202 0.000 0.930 89 K CB -0.367 32.305 32.500 0.286 0.000 0.714 89 K HN -0.537 7.772 8.250 0.267 0.101 0.438 90 W N 0.429 121.526 121.300 -0.339 0.000 2.280 90 W HA -0.494 nan 4.660 nan 0.000 0.332 90 W C 0.769 177.022 176.519 -0.443 0.000 1.300 90 W CA 2.473 59.374 57.345 -0.739 0.000 1.274 90 W CB 0.156 29.167 29.460 -0.747 0.000 1.141 90 W HN -0.434 7.780 8.180 0.057 0.000 0.474 91 V N -2.844 116.785 119.914 -0.476 0.000 3.383 91 V HA -0.319 nan 4.120 nan 0.000 0.272 91 V C 0.287 175.988 176.094 -0.654 0.000 1.181 91 V CA 1.884 63.615 62.300 -0.948 0.000 1.171 91 V CB -0.991 30.606 31.823 -0.377 0.000 0.800 91 V HN -0.514 7.563 8.190 -0.159 0.018 0.515 92 K N -2.345 117.884 120.400 -0.285 0.000 2.273 92 K HA 0.008 nan 4.320 nan 0.000 0.206 92 K C 0.558 177.122 176.600 -0.059 0.000 1.072 92 K CA 0.430 56.642 56.287 -0.125 0.000 0.953 92 K CB 1.718 34.200 32.500 -0.030 0.000 1.043 92 K HN -0.179 7.775 8.250 -0.194 0.180 0.477 93 S N 2.327 118.029 115.700 0.003 0.000 2.629 93 S HA -0.140 nan 4.470 nan 0.000 0.302 93 S C 0.821 175.458 174.600 0.062 0.000 1.244 93 S CA 1.496 59.779 58.200 0.139 0.000 1.098 93 S CB 0.230 63.685 63.200 0.426 0.000 0.858 93 S HN -0.540 7.766 8.310 -0.008 0.000 0.502 94 D N 7.562 127.996 120.400 0.057 0.000 5.758 94 D HA -0.453 nan 4.640 nan 0.000 0.404 94 D C 0.476 176.642 176.300 -0.224 0.000 1.743 94 D CA 3.191 57.194 54.000 0.005 0.000 1.093 94 D CB -0.036 40.819 40.800 0.092 0.000 0.497 94 D HN 0.504 8.922 8.370 0.079 0.000 0.944 95 E N -3.315 116.849 120.200 -0.061 0.000 2.510 95 E HA -0.207 nan 4.350 nan 0.000 0.202 95 E C -0.075 176.129 176.600 -0.659 0.000 1.072 95 E CA 1.075 57.368 56.400 -0.177 0.000 0.883 95 E CB 0.179 30.154 29.700 0.457 0.000 0.818 95 E HN 0.017 8.455 8.360 0.182 0.032 0.548 96 Y N 1.627 121.323 120.300 -1.007 0.000 2.680 96 Y HA -0.175 nan 4.550 nan 0.000 0.356 96 Y C -1.198 174.376 175.900 -0.543 0.000 1.122 96 Y CA 0.301 57.714 58.100 -1.144 0.000 1.509 96 Y CB -0.607 37.248 38.460 -1.008 0.000 1.245 96 Y HN -0.354 7.470 8.280 -0.513 0.148 0.513 97 H N 9.601 128.360 119.070 -0.519 0.000 2.725 97 H HA 0.299 nan 4.556 nan 0.000 0.283 97 H C -1.139 173.927 175.328 -0.437 0.000 1.110 97 H CA -1.348 54.459 56.048 -0.403 0.000 1.289 97 H CB -0.537 29.137 29.762 -0.146 0.000 1.400 97 H HN -0.070 7.950 8.280 -0.417 0.009 0.493 98 G N 4.666 113.147 108.800 -0.533 0.000 2.435 98 G HA2 0.140 nan 3.960 nan 0.000 0.228 98 G HA3 0.140 nan 3.960 nan 0.000 0.228 98 G C -2.664 171.957 174.900 -0.465 0.000 1.198 98 G CA 0.498 45.332 45.100 -0.443 0.000 0.948 98 G HN -0.590 7.353 8.290 -0.579 0.000 0.487 99 P HA 0.281 nan 4.420 nan 0.000 0.219 99 P C -0.010 177.467 177.300 0.295 0.000 1.149 99 P CA -0.051 63.094 63.100 0.076 0.000 0.755 99 P CB 1.652 33.397 31.700 0.074 0.000 1.201 100 D N -0.080 120.525 120.400 0.342 0.000 2.458 100 D HA -0.067 nan 4.640 nan 0.000 0.252 100 D C 1.629 178.240 176.300 0.519 0.000 1.221 100 D CA 1.165 55.407 54.000 0.404 0.000 0.985 100 D CB 0.062 41.112 40.800 0.417 0.000 1.050 100 D HN 0.180 8.737 8.370 0.312 0.000 0.411 101 M N -5.066 114.919 119.600 0.642 0.000 2.492 101 M HA -0.407 nan 4.480 nan 0.000 0.147 101 M C 0.435 176.952 176.300 0.361 0.000 0.703 101 M CA 1.265 56.964 55.300 0.664 0.000 0.477 101 M CB -1.780 31.240 32.600 0.700 0.000 1.586 101 M HN 0.072 8.672 8.290 0.517 0.000 0.258 102 T N -3.596 111.014 114.554 0.095 0.000 2.666 102 T HA -0.275 nan 4.350 nan 0.000 0.265 102 T C 0.207 174.728 174.700 -0.299 0.000 1.009 102 T CA 1.715 63.706 62.100 -0.181 0.000 1.238 102 T CB -0.998 67.802 68.868 -0.113 0.000 0.969 102 T HN -0.151 8.115 8.240 0.145 0.061 0.515 103 D N 6.341 126.329 120.400 -0.687 0.000 1.811 103 D HA -0.283 nan 4.640 nan 0.000 0.252 103 D C 0.384 176.084 176.300 -1.000 0.000 0.808 103 D CA 1.756 55.296 54.000 -0.766 0.000 1.333 103 D CB -0.089 40.418 40.800 -0.488 0.000 1.432 103 D HN -0.141 7.604 8.370 -1.041 0.000 0.755 104 F N -2.608 117.075 119.950 -0.444 0.000 3.462 104 F HA -0.612 nan 4.527 nan 0.000 0.278 104 F C 1.378 176.843 175.800 -0.559 0.000 1.476 104 F CA 1.378 58.962 58.000 -0.694 0.000 1.622 104 F CB -2.125 36.057 39.000 -1.364 0.000 0.598 104 F HN 0.082 7.971 8.300 -0.421 0.158 0.453 105 G N 1.959 110.759 108.800 -0.001 0.000 3.504 105 G HA2 -0.595 nan 3.960 nan 0.000 0.225 105 G HA3 -0.595 nan 3.960 nan 0.000 0.225 105 G C 0.957 175.692 174.900 -0.273 0.000 1.582 105 G CA 2.138 47.218 45.100 -0.035 0.000 1.579 105 G HN 0.200 8.341 8.290 -0.249 0.000 0.706 106 H N 2.126 121.105 119.070 -0.151 0.000 2.355 106 H HA 0.115 nan 4.556 nan 0.000 0.312 106 H C 0.106 175.351 175.328 -0.138 0.000 1.051 106 H CA 2.202 58.168 56.048 -0.136 0.000 1.389 106 H CB 1.506 31.171 29.762 -0.162 0.000 1.455 106 H HN 0.026 8.366 8.280 -0.032 -0.080 0.575 107 R N 0.395 120.816 120.500 -0.132 0.000 2.309 107 R HA -0.111 nan 4.340 nan 0.000 0.331 107 R C -0.880 175.334 176.300 -0.143 0.000 1.116 107 R CA 1.030 56.987 56.100 -0.238 0.000 0.970 107 R CB -0.783 29.176 30.300 -0.568 0.000 1.024 107 R HN -0.494 7.661 8.270 -0.191 0.000 0.472 108 S N 3.747 119.479 115.700 0.054 0.000 7.335 108 S HA -0.076 nan 4.470 nan 0.000 0.048 108 S C -0.408 174.245 174.600 0.088 0.000 1.531 108 S CA 1.390 59.693 58.200 0.171 0.000 0.940 108 S CB -0.086 63.190 63.200 0.127 0.000 0.910 108 S HN 0.506 8.841 8.310 0.041 0.000 0.541 109 Q N 2.101 121.913 119.800 0.019 0.000 2.365 109 Q HA -0.032 nan 4.340 nan 0.000 0.203 109 Q C 0.475 176.475 176.000 0.001 0.000 0.929 109 Q CA 0.843 56.654 55.803 0.012 0.000 0.948 109 Q CB 0.371 29.102 28.738 -0.013 0.000 1.043 109 Q HN -0.165 8.079 8.270 -0.044 0.000 0.505 110 K N -1.433 118.967 120.400 0.001 0.000 3.029 110 K HA 0.160 nan 4.320 nan 0.000 0.169 110 K C -1.401 175.206 176.600 0.012 0.000 1.090 110 K CA -0.591 55.702 56.287 0.010 0.000 0.883 110 K CB -0.188 32.321 32.500 0.016 0.000 1.080 110 K HN -0.169 8.056 8.250 -0.012 0.018 0.613 111 A N 2.397 125.236 122.820 0.031 0.000 6.219 111 A HA -0.190 nan 4.320 nan 0.000 0.214 111 A C -2.598 175.048 177.584 0.103 0.000 2.462 111 A CA 0.086 52.152 52.037 0.049 0.000 0.685 111 A CB -2.027 16.986 19.000 0.021 0.000 0.813 111 A HN -0.331 7.843 8.150 0.039 0.000 0.339 112 P HA 0.030 nan 4.420 nan 0.000 0.302 112 P C 0.910 178.308 177.300 0.163 0.000 1.393 112 P CA 0.346 63.530 63.100 0.139 0.000 0.818 112 P CB -0.111 31.681 31.700 0.154 0.000 1.974 113 E N -1.017 119.281 120.200 0.163 0.000 2.393 113 E HA -0.290 nan 4.350 nan 0.000 0.201 113 E C 2.219 178.876 176.600 0.096 0.000 1.025 113 E CA 2.335 58.792 56.400 0.095 0.000 0.856 113 E CB -1.171 28.560 29.700 0.051 0.000 0.771 113 E HN 0.370 8.820 8.360 0.150 0.000 0.526 114 F N -1.120 118.853 119.950 0.037 0.000 2.287 114 F HA -0.415 nan 4.527 nan 0.000 0.301 114 F C 0.886 176.747 175.800 0.101 0.000 1.069 114 F CA 2.311 60.361 58.000 0.082 0.000 1.372 114 F CB -0.406 38.624 39.000 0.049 0.000 1.056 114 F HN -0.235 8.383 8.300 0.523 -0.004 0.523 115 A N -1.270 121.619 122.820 0.114 0.000 1.863 115 A HA -0.497 nan 4.320 nan 0.000 0.218 115 A C 0.562 177.919 177.584 -0.378 0.000 1.233 115 A CA 2.640 54.578 52.037 -0.166 0.000 0.655 115 A CB -0.615 18.294 19.000 -0.152 0.000 0.839 115 A HN -0.457 7.751 8.150 0.144 0.029 0.454 116 A N -3.959 118.740 122.820 -0.202 0.000 3.951 116 A HA -0.057 nan 4.320 nan 0.000 0.167 116 A C 0.931 178.449 177.584 -0.110 0.000 1.664 116 A CA 0.946 52.884 52.037 -0.165 0.000 1.093 116 A CB -0.378 18.564 19.000 -0.096 0.000 1.149 116 A HN -0.498 7.581 8.150 -0.118 0.000 0.424 117 V N -3.615 116.244 119.914 -0.092 0.000 2.553 117 V HA -0.512 nan 4.120 nan 0.000 0.200 117 V C 1.324 177.404 176.094 -0.022 0.000 1.007 117 V CA 3.307 65.557 62.300 -0.083 0.000 1.075 117 V CB -1.785 29.928 31.823 -0.184 0.000 1.080 117 V HN 0.181 8.324 8.190 -0.079 0.000 0.480 118 Y N 2.487 122.670 120.300 -0.196 0.000 2.070 118 Y HA -0.515 nan 4.550 nan 0.000 0.280 118 Y C 1.386 177.366 175.900 0.133 0.000 1.148 118 Y CA 3.014 61.093 58.100 -0.034 0.000 1.125 118 Y CB -0.671 37.772 38.460 -0.028 0.000 0.975 118 Y HN -0.438 7.739 8.280 -0.113 0.035 0.492 119 H N -2.627 116.146 119.070 -0.495 0.000 2.390 119 H HA -0.354 nan 4.556 nan 0.000 0.298 119 H C 2.843 177.993 175.328 -0.296 0.000 1.106 119 H CA 3.134 58.864 56.048 -0.529 0.000 1.297 119 H CB -1.018 28.589 29.762 -0.260 0.000 1.375 119 H HN 0.396 8.723 8.280 0.079 0.000 0.509 120 E N -0.743 119.446 120.200 -0.017 0.000 2.047 120 E HA -0.373 nan 4.350 nan 0.000 0.191 120 E C 2.372 179.029 176.600 0.096 0.000 0.987 120 E CA 3.252 59.667 56.400 0.025 0.000 0.799 120 E CB -0.559 29.159 29.700 0.030 0.000 0.752 120 E HN -0.375 7.899 8.360 -0.006 0.083 0.449 121 E N -0.316 119.987 120.200 0.173 0.000 2.160 121 E HA -0.303 nan 4.350 nan 0.000 0.195 121 E C 2.397 179.337 176.600 0.568 0.000 0.991 121 E CA 2.818 59.455 56.400 0.395 0.000 0.810 121 E CB -0.257 29.787 29.700 0.574 0.000 0.742 121 E HN -0.003 8.237 8.360 0.119 0.192 0.466 122 M N -0.222 119.637 119.600 0.432 0.000 2.064 122 M HA -0.336 nan 4.480 nan 0.000 0.260 122 M C 1.512 177.989 176.300 0.295 0.000 1.073 122 M CA 2.812 58.389 55.300 0.461 0.000 1.124 122 M CB -0.348 32.132 32.600 -0.201 0.000 1.326 122 M HN 0.080 8.380 8.290 0.043 0.015 0.410 123 A N -0.856 122.024 122.820 0.100 0.000 1.917 123 A HA -0.456 nan 4.320 nan 0.000 0.219 123 A C 2.125 179.777 177.584 0.115 0.000 1.182 123 A CA 3.335 55.416 52.037 0.074 0.000 0.633 123 A CB -0.971 18.038 19.000 0.015 0.000 0.819 123 A HN 0.136 8.227 8.150 0.019 0.071 0.448 124 K N -2.185 118.298 120.400 0.138 0.000 2.057 124 K HA -0.352 nan 4.320 nan 0.000 0.207 124 K C 1.817 178.462 176.600 0.076 0.000 1.049 124 K CA 3.000 59.345 56.287 0.097 0.000 0.931 124 K CB -0.186 32.398 32.500 0.139 0.000 0.714 124 K HN -0.038 8.292 8.250 0.161 0.016 0.440 125 F N 1.046 121.001 119.950 0.009 0.000 2.102 125 F HA -0.400 nan 4.527 nan 0.000 0.298 125 F C 1.001 176.811 175.800 0.017 0.000 1.105 125 F CA 3.389 61.329 58.000 -0.100 0.000 1.239 125 F CB 0.038 38.918 39.000 -0.200 0.000 0.991 125 F HN -0.215 8.204 8.300 0.382 0.111 0.474 126 D N -1.196 119.253 120.400 0.081 0.000 2.309 126 D HA -0.314 nan 4.640 nan 0.000 0.212 126 D C 2.344 178.622 176.300 -0.036 0.000 0.968 126 D CA 4.490 58.495 54.000 0.010 0.000 0.882 126 D CB -0.513 40.396 40.800 0.182 0.000 0.918 126 D HN 0.142 8.617 8.370 0.317 0.085 0.503 127 D N -0.019 120.364 120.400 -0.029 0.000 2.277 127 D HA 0.066 nan 4.640 nan 0.000 0.209 127 D C 1.833 178.137 176.300 0.006 0.000 0.970 127 D CA 2.909 56.926 54.000 0.029 0.000 0.874 127 D CB 0.390 41.199 40.800 0.014 0.000 0.982 127 D HN -0.167 8.019 8.370 -0.029 0.166 0.504 128 R N 0.850 121.230 120.500 -0.201 0.000 2.070 128 R HA -0.311 nan 4.340 nan 0.000 0.233 128 R C 2.334 178.542 176.300 -0.153 0.000 1.137 128 R CA 3.824 59.687 56.100 -0.396 0.000 0.945 128 R CB 0.050 29.676 30.300 -1.123 0.000 0.845 128 R HN -0.237 7.890 8.270 -0.239 0.000 0.430 129 V N -0.225 119.640 119.914 -0.082 0.000 2.250 129 V HA -0.310 nan 4.120 nan 0.000 0.250 129 V C 1.679 177.759 176.094 -0.024 0.000 1.060 129 V CA 3.710 66.004 62.300 -0.010 0.000 1.030 129 V CB -0.521 31.154 31.823 -0.248 0.000 0.643 129 V HN 0.093 8.132 8.190 -0.252 0.000 0.445 130 L N -3.837 117.345 121.223 -0.068 0.000 2.711 130 L HA -0.231 nan 4.340 nan 0.000 0.242 130 L C 0.384 176.940 176.870 -0.524 0.000 1.153 130 L CA 1.346 56.049 54.840 -0.227 0.000 0.898 130 L CB -0.473 41.421 42.059 -0.274 0.000 1.044 130 L HN -0.433 7.765 8.230 -0.054 0.000 0.437 131 H N -4.151 114.900 119.070 -0.032 0.000 1.764 131 H HA 0.095 nan 4.556 nan 0.000 0.140 131 H C -0.900 174.415 175.328 -0.022 0.000 1.105 131 H CA 0.136 56.167 56.048 -0.030 0.000 1.101 131 H CB 1.622 31.355 29.762 -0.048 0.000 0.739 131 H HN -0.220 7.988 8.280 0.039 0.096 0.284 132 D N 2.145 122.604 120.400 0.098 0.000 2.356 132 D HA -0.172 nan 4.640 nan 0.000 0.272 132 D C 0.495 176.852 176.300 0.095 0.000 1.337 132 D CA 0.822 54.852 54.000 0.050 0.000 0.970 132 D CB -0.267 40.508 40.800 -0.041 0.000 1.092 132 D HN -0.140 8.277 8.370 0.079 0.000 0.516 133 D N 7.996 128.437 120.400 0.070 0.000 2.144 133 D HA -0.285 nan 4.640 nan 0.000 0.200 133 D C 1.622 177.961 176.300 0.066 0.000 0.978 133 D CA 3.286 57.321 54.000 0.059 0.000 0.833 133 D CB -0.220 40.603 40.800 0.039 0.000 0.961 133 D HN 0.190 8.579 8.370 0.060 0.016 0.470 134 A N -0.882 121.981 122.820 0.072 0.000 1.972 134 A HA -0.217 nan 4.320 nan 0.000 0.219 134 A C 1.723 179.356 177.584 0.082 0.000 1.169 134 A CA 2.735 54.809 52.037 0.061 0.000 0.635 134 A CB -0.704 18.332 19.000 0.060 0.000 0.810 134 A HN -0.188 8.099 8.150 0.066 -0.097 0.446 135 F N 0.108 120.023 119.950 -0.059 0.000 2.074 135 F HA -0.430 nan 4.527 nan 0.000 0.293 135 F C 0.857 176.612 175.800 -0.075 0.000 1.116 135 F CA 2.639 60.593 58.000 -0.076 0.000 1.212 135 F CB 0.305 39.246 39.000 -0.099 0.000 0.998 135 F HN -0.562 8.100 8.300 0.245 -0.216 0.471 136 A N -1.108 121.780 122.820 0.113 0.000 1.954 136 A HA -0.570 nan 4.320 nan 0.000 0.222 136 A C 1.939 179.501 177.584 -0.036 0.000 1.199 136 A CA 3.248 55.288 52.037 0.005 0.000 0.657 136 A CB -1.179 17.851 19.000 0.051 0.000 0.823 136 A HN 0.427 8.737 8.150 0.267 0.000 0.463 137 A N -3.790 119.013 122.820 -0.029 0.000 2.015 137 A HA -0.182 nan 4.320 nan 0.000 0.219 137 A C 0.866 178.390 177.584 -0.101 0.000 1.163 137 A CA 2.364 54.374 52.037 -0.044 0.000 0.646 137 A CB -0.197 18.784 19.000 -0.032 0.000 0.806 137 A HN 0.008 8.157 8.150 0.002 0.003 0.448 138 K N -4.124 116.150 120.400 -0.211 0.000 2.412 138 K HA 0.101 nan 4.320 nan 0.000 0.202 138 K C 0.288 176.645 176.600 -0.406 0.000 1.102 138 K CA 0.969 57.065 56.287 -0.318 0.000 1.027 138 K CB 2.125 34.368 32.500 -0.428 0.000 0.931 138 K HN -0.214 7.757 8.250 -0.233 0.139 0.557 139 Y N -2.582 117.551 120.300 -0.278 0.000 2.675 139 Y HA 0.180 nan 4.550 nan 0.000 0.248 139 Y C -0.120 175.737 175.900 -0.071 0.000 1.161 139 Y CA -0.486 57.481 58.100 -0.222 0.000 1.203 139 Y CB 1.139 39.288 38.460 -0.517 0.000 1.262 139 Y HN 0.089 8.169 8.280 -0.334 0.000 0.544 140 G N -2.589 106.248 108.800 0.061 0.000 3.735 140 G HA2 0.104 nan 3.960 nan 0.000 0.283 140 G HA3 0.104 nan 3.960 nan 0.000 0.283 140 G C -2.606 172.409 174.900 0.192 0.000 1.007 140 G CA -0.530 44.669 45.100 0.166 0.000 0.821 140 G HN -0.399 7.879 8.290 -0.020 0.000 0.505 141 D N 0.094 120.577 120.400 0.139 0.000 2.344 141 D HA 0.426 nan 4.640 nan 0.000 0.239 141 D C -0.615 175.756 176.300 0.119 0.000 1.064 141 D CA -0.958 53.102 54.000 0.101 0.000 0.829 141 D CB 2.154 42.974 40.800 0.034 0.000 1.129 141 D HN -0.824 7.566 8.370 0.129 0.057 0.506 142 L N 3.245 124.542 121.223 0.123 0.000 2.558 142 L HA 0.016 nan 4.340 nan 0.000 0.225 142 L C 0.758 177.622 176.870 -0.010 0.000 1.128 142 L CA 0.061 54.962 54.840 0.102 0.000 0.868 142 L CB 0.163 42.310 42.059 0.147 0.000 1.006 142 L HN 0.678 8.987 8.230 0.131 0.000 0.454 143 G N -0.732 108.037 108.800 -0.051 0.000 5.356 143 G HA2 -0.437 nan 3.960 nan 0.000 0.309 143 G HA3 -0.437 nan 3.960 nan 0.000 0.309 143 G C -1.557 173.252 174.900 -0.152 0.000 1.451 143 G CA 1.046 46.097 45.100 -0.082 0.000 0.978 143 G HN -0.538 7.689 8.290 -0.046 0.036 0.771 144 L N 3.937 125.051 121.223 -0.182 0.000 2.337 144 L HA 0.542 nan 4.340 nan 0.000 0.269 144 L C -1.616 175.048 176.870 -0.344 0.000 1.018 144 L CA -1.037 53.649 54.840 -0.256 0.000 0.876 144 L CB -0.054 41.863 42.059 -0.236 0.000 1.236 144 L HN -0.103 7.998 8.230 -0.152 0.038 0.436 145 V N 2.213 121.873 119.914 -0.422 0.000 3.159 145 V HA 0.484 nan 4.120 nan 0.000 0.308 145 V C 0.085 175.783 176.094 -0.661 0.000 1.190 145 V CA -1.995 59.964 62.300 -0.568 0.000 1.037 145 V CB 4.563 36.084 31.823 -0.504 0.000 1.060 145 V HN -0.557 7.393 8.190 -0.399 0.000 0.437 146 Y N 2.026 121.906 120.300 -0.701 0.000 2.144 146 Y HA -0.491 nan 4.550 nan 0.000 0.277 146 Y C 1.854 177.114 175.900 -1.066 0.000 1.229 146 Y CA 4.065 61.486 58.100 -1.131 0.000 1.144 146 Y CB -0.633 36.647 38.460 -1.967 0.000 0.953 146 Y HN 0.532 8.065 8.280 -1.245 0.000 0.515 147 G N -4.031 104.384 108.800 -0.642 0.000 2.442 147 G HA2 -0.404 nan 3.960 nan 0.000 0.219 147 G HA3 -0.404 nan 3.960 nan 0.000 0.219 147 G C 0.633 175.375 174.900 -0.263 0.000 1.141 147 G CA 1.797 46.658 45.100 -0.399 0.000 0.763 147 G HN 0.518 8.400 8.290 -0.654 0.016 0.554 148 S N -1.814 113.708 115.700 -0.297 0.000 2.540 148 S HA 0.054 nan 4.470 nan 0.000 0.218 148 S C 1.211 175.744 174.600 -0.111 0.000 0.977 148 S CA 0.093 58.175 58.200 -0.197 0.000 0.918 148 S CB 0.324 63.377 63.200 -0.246 0.000 0.806 148 S HN -0.105 7.973 8.310 -0.387 0.000 0.496 149 Q N 3.817 123.560 119.800 -0.095 0.000 2.033 149 Q HA -0.174 nan 4.340 nan 0.000 0.196 149 Q C 2.459 178.728 176.000 0.449 0.000 0.970 149 Q CA 3.489 59.337 55.803 0.076 0.000 0.828 149 Q CB 0.126 28.871 28.738 0.012 0.000 0.895 149 Q HN -0.463 7.486 8.270 -0.219 0.189 0.440 150 W N -2.178 119.209 121.300 0.145 0.000 2.402 150 W HA -0.138 nan 4.660 nan 0.000 0.286 150 W C 1.217 177.788 176.519 0.085 0.000 1.221 150 W CA 1.814 59.248 57.345 0.148 0.000 1.257 150 W CB -0.043 29.514 29.460 0.162 0.000 1.120 150 W HN 0.142 8.497 8.180 0.292 0.000 0.551 151 R N -6.347 114.296 120.500 0.238 0.000 2.565 151 R HA 0.234 nan 4.340 nan 0.000 0.347 151 R C -1.155 175.149 176.300 0.007 0.000 1.010 151 R CA -0.684 55.461 56.100 0.074 0.000 1.126 151 R CB 1.013 31.302 30.300 -0.019 0.000 1.331 151 R HN -0.743 7.646 8.270 0.198 0.000 0.552 152 A N -1.537 121.297 122.820 0.022 0.000 3.024 152 A HA 0.128 nan 4.320 nan 0.000 0.251 152 A C -1.569 175.946 177.584 -0.115 0.000 1.267 152 A CA 0.150 52.126 52.037 -0.102 0.000 1.050 152 A CB 0.721 19.574 19.000 -0.244 0.000 1.400 152 A HN -0.535 7.680 8.150 0.110 0.000 0.756 153 W N 2.680 123.895 121.300 -0.141 0.000 2.485 153 W HA -0.074 nan 4.660 nan 0.000 0.315 153 W C -1.487 174.971 176.519 -0.101 0.000 1.304 153 W CA -0.120 57.173 57.345 -0.087 0.000 1.345 153 W CB 0.341 29.788 29.460 -0.022 0.000 1.368 153 W HN 0.235 8.560 8.180 0.242 0.000 0.497 154 H N 8.935 127.949 119.070 -0.092 0.000 3.184 154 H HA -0.267 nan 4.556 nan 0.000 0.274 154 H C 0.566 175.926 175.328 0.053 0.000 0.962 154 H CA 1.138 57.149 56.048 -0.063 0.000 1.441 154 H CB -0.172 29.489 29.762 -0.168 0.000 1.518 154 H HN -0.225 7.841 8.280 -0.350 0.004 0.539 155 T N 3.315 118.023 114.554 0.257 0.000 2.715 155 T HA 0.013 nan 4.350 nan 0.000 0.320 155 T C 0.851 175.636 174.700 0.142 0.000 1.046 155 T CA -0.639 61.595 62.100 0.224 0.000 0.983 155 T CB 0.547 69.507 68.868 0.154 0.000 1.183 155 T HN 0.322 8.590 8.240 0.222 0.105 0.522 156 S N -4.161 111.603 115.700 0.107 0.000 2.540 156 S HA 0.162 nan 4.470 nan 0.000 0.218 156 S C 0.086 174.712 174.600 0.043 0.000 0.977 156 S CA 0.386 58.623 58.200 0.061 0.000 0.918 156 S CB 0.589 63.826 63.200 0.061 0.000 0.806 156 S HN 0.125 8.504 8.310 0.114 0.000 0.496 157 K N 1.587 122.018 120.400 0.052 0.000 3.202 157 K HA 0.186 nan 4.320 nan 0.000 0.206 157 K C -0.173 176.452 176.600 0.041 0.000 1.142 157 K CA -0.783 55.527 56.287 0.038 0.000 0.979 157 K CB -0.695 31.828 32.500 0.038 0.000 0.863 157 K HN -0.782 7.431 8.250 0.071 0.080 0.479 158 G N 0.485 109.308 108.800 0.039 0.000 2.225 158 G HA2 -0.439 nan 3.960 nan 0.000 0.272 158 G HA3 -0.439 nan 3.960 nan 0.000 0.272 158 G C -0.663 174.280 174.900 0.072 0.000 0.996 158 G CA 0.883 46.007 45.100 0.039 0.000 0.710 158 G HN 0.326 8.547 8.290 0.032 0.089 0.522 159 D N -1.193 119.264 120.400 0.096 0.000 2.689 159 D HA 0.206 nan 4.640 nan 0.000 0.255 159 D C -2.108 174.259 176.300 0.112 0.000 1.113 159 D CA -1.246 52.811 54.000 0.094 0.000 1.115 159 D CB 2.869 43.704 40.800 0.058 0.000 1.334 159 D HN 0.039 8.409 8.370 0.093 0.056 0.621 160 T N 0.518 115.098 114.554 0.043 0.000 2.824 160 T HA 0.529 nan 4.350 nan 0.000 0.282 160 T C -1.070 173.643 174.700 0.021 0.000 0.993 160 T CA -0.941 61.150 62.100 -0.015 0.000 0.967 160 T CB 1.196 70.019 68.868 -0.076 0.000 0.960 160 T HN -0.065 8.195 8.240 0.033 0.000 0.441 161 I N 5.984 126.590 120.570 0.060 0.000 2.603 161 I HA 0.403 nan 4.170 nan 0.000 0.300 161 I C -1.526 174.620 176.117 0.048 0.000 1.017 161 I CA -1.425 59.904 61.300 0.049 0.000 1.098 161 I CB 3.805 41.831 38.000 0.044 0.000 1.279 161 I HN 0.426 8.770 8.210 0.103 -0.072 0.437 162 D N 4.785 125.196 120.400 0.019 0.000 2.590 162 D HA 0.271 nan 4.640 nan 0.000 0.280 162 D C 0.179 176.493 176.300 0.022 0.000 1.197 162 D CA -2.000 52.011 54.000 0.019 0.000 0.967 162 D CB -0.021 40.774 40.800 -0.008 0.000 0.987 162 D HN 0.039 8.544 8.370 0.006 -0.132 0.508 163 Q N 2.692 122.504 119.800 0.020 0.000 2.012 163 Q HA -0.467 nan 4.340 nan 0.000 0.211 163 Q C 1.997 177.989 176.000 -0.014 0.000 1.009 163 Q CA 3.702 59.483 55.803 -0.036 0.000 0.866 163 Q CB -0.045 28.651 28.738 -0.070 0.000 0.945 163 Q HN -0.307 7.957 8.270 0.060 0.042 0.414 164 L N -1.131 120.107 121.223 0.026 0.000 2.013 164 L HA -0.357 nan 4.340 nan 0.000 0.212 164 L C 2.092 179.038 176.870 0.126 0.000 1.073 164 L CA 3.471 58.346 54.840 0.058 0.000 0.753 164 L CB -0.449 41.678 42.059 0.113 0.000 0.890 164 L HN -0.135 8.131 8.230 0.061 0.000 0.432 165 G N -3.114 105.788 108.800 0.170 0.000 2.403 165 G HA2 -0.366 nan 3.960 nan 0.000 0.216 165 G HA3 -0.366 nan 3.960 nan 0.000 0.216 165 G C 1.098 176.056 174.900 0.098 0.000 1.154 165 G CA 1.861 47.100 45.100 0.232 0.000 0.784 165 G HN -0.294 8.235 8.290 0.121 -0.167 0.538 166 D N 2.665 123.092 120.400 0.045 0.000 2.084 166 D HA -0.235 nan 4.640 nan 0.000 0.194 166 D C 2.479 178.767 176.300 -0.019 0.000 0.990 166 D CA 4.352 58.354 54.000 0.003 0.000 0.826 166 D CB 0.102 40.891 40.800 -0.019 0.000 0.971 166 D HN 0.010 8.304 8.370 0.043 0.102 0.453 167 V N 0.648 120.547 119.914 -0.024 0.000 2.380 167 V HA -0.403 nan 4.120 nan 0.000 0.251 167 V C 2.162 178.204 176.094 -0.086 0.000 1.063 167 V CA 4.332 66.609 62.300 -0.039 0.000 1.055 167 V CB -0.516 31.310 31.823 0.005 0.000 0.657 167 V HN 0.389 8.567 8.190 -0.019 0.000 0.455 168 I N -3.084 117.435 120.570 -0.086 0.000 2.614 168 I HA -0.483 nan 4.170 nan 0.000 0.258 168 I C 1.689 177.739 176.117 -0.113 0.000 1.189 168 I CA 3.437 64.642 61.300 -0.159 0.000 1.462 168 I CB -0.307 37.617 38.000 -0.126 0.000 1.092 168 I HN -0.237 7.836 8.210 -0.021 0.123 0.442 169 E N -0.133 120.032 120.200 -0.057 0.000 2.076 169 E HA -0.280 nan 4.350 nan 0.000 0.190 169 E C 2.657 179.231 176.600 -0.044 0.000 0.979 169 E CA 2.991 59.366 56.400 -0.043 0.000 0.807 169 E CB -0.219 29.473 29.700 -0.013 0.000 0.761 169 E HN -0.441 7.784 8.360 -0.032 0.116 0.454 170 Q N -0.271 119.495 119.800 -0.056 0.000 2.234 170 Q HA -0.313 nan 4.340 nan 0.000 0.206 170 Q C 2.608 178.568 176.000 -0.066 0.000 0.980 170 Q CA 3.020 58.787 55.803 -0.060 0.000 0.869 170 Q CB -0.155 28.510 28.738 -0.122 0.000 0.912 170 Q HN -0.495 7.738 8.270 -0.060 0.000 0.436 171 I N -1.685 118.809 120.570 -0.127 0.000 2.361 171 I HA -0.403 nan 4.170 nan 0.000 0.251 171 I C 1.462 177.490 176.117 -0.148 0.000 1.133 171 I CA 3.029 64.224 61.300 -0.174 0.000 1.413 171 I CB -0.461 37.379 38.000 -0.267 0.000 1.073 171 I HN -0.491 7.521 8.210 -0.145 0.112 0.424 172 K N -1.146 119.189 120.400 -0.108 0.000 2.029 172 K HA -0.109 nan 4.320 nan 0.000 0.205 172 K C 2.001 178.565 176.600 -0.060 0.000 1.042 172 K CA 2.339 58.568 56.287 -0.096 0.000 0.949 172 K CB 0.381 32.828 32.500 -0.087 0.000 0.740 172 K HN -0.368 7.688 8.250 -0.100 0.134 0.442 173 T N -6.045 108.508 114.554 -0.001 0.000 3.055 173 T HA -0.049 nan 4.350 nan 0.000 0.265 173 T C 0.566 175.291 174.700 0.043 0.000 1.111 173 T CA 1.436 63.549 62.100 0.020 0.000 1.118 173 T CB 0.340 69.261 68.868 0.088 0.000 0.909 173 T HN -0.360 7.886 8.240 0.010 0.000 0.501 174 H N -0.940 118.077 119.070 -0.088 0.000 3.225 174 H HA 0.330 nan 4.556 nan 0.000 0.338 174 H C -2.437 172.798 175.328 -0.155 0.000 1.433 174 H CA -3.426 52.581 56.048 -0.068 0.000 1.648 174 H CB -0.930 28.818 29.762 -0.022 0.000 2.064 174 H HN -0.176 8.177 8.280 0.120 0.000 0.587 175 P HA 0.056 nan 4.420 nan 0.000 0.249 175 P C -1.074 175.836 177.300 -0.650 0.000 1.229 175 P CA 1.101 63.924 63.100 -0.463 0.000 0.788 175 P CB 0.832 32.187 31.700 -0.575 0.000 1.072 176 Y N -2.872 117.393 120.300 -0.057 0.000 2.524 176 Y HA 0.164 nan 4.550 nan 0.000 0.266 176 Y C -0.957 174.889 175.900 -0.090 0.000 1.180 176 Y CA -1.684 56.347 58.100 -0.115 0.000 1.244 176 Y CB -1.376 37.030 38.460 -0.089 0.000 1.125 176 Y HN -0.436 7.706 8.280 -0.097 0.079 0.524 177 S N 0.673 116.378 115.700 0.009 0.000 2.544 177 S HA -0.171 nan 4.470 nan 0.000 0.290 177 S C 1.161 175.765 174.600 0.008 0.000 1.276 177 S CA -0.151 58.043 58.200 -0.010 0.000 1.075 177 S CB 0.410 63.562 63.200 -0.079 0.000 0.849 177 S HN -0.963 7.244 8.310 -0.045 0.076 0.494 178 R N 5.180 125.696 120.500 0.028 0.000 2.328 178 R HA -0.073 nan 4.340 nan 0.000 0.200 178 R C 0.077 176.404 176.300 0.044 0.000 0.983 178 R CA 0.720 56.856 56.100 0.060 0.000 1.062 178 R CB -0.209 30.126 30.300 0.057 0.000 0.956 178 R HN 0.528 8.812 8.270 0.023 0.000 0.479 179 R N -1.908 118.600 120.500 0.012 0.000 2.782 179 R HA 0.182 nan 4.340 nan 0.000 0.293 179 R C -1.380 174.915 176.300 -0.007 0.000 1.333 179 R CA -1.238 54.859 56.100 -0.004 0.000 1.479 179 R CB 0.042 30.325 30.300 -0.029 0.000 1.306 179 R HN -0.542 7.628 8.270 -0.005 0.097 0.654 180 L N 3.116 124.364 121.223 0.042 0.000 2.315 180 L HA 0.196 nan 4.340 nan 0.000 0.278 180 L C -1.822 175.103 176.870 0.093 0.000 1.088 180 L CA -0.950 53.938 54.840 0.080 0.000 0.899 180 L CB -0.990 41.168 42.059 0.165 0.000 1.277 180 L HN 0.192 8.466 8.230 0.073 0.000 0.431 181 I N 2.442 123.002 120.570 -0.015 0.000 2.498 181 I HA 0.446 nan 4.170 nan 0.000 0.290 181 I C -1.209 174.776 176.117 -0.219 0.000 1.032 181 I CA -1.169 60.068 61.300 -0.105 0.000 1.073 181 I CB 3.201 41.142 38.000 -0.098 0.000 1.251 181 I HN -0.195 7.988 8.210 -0.044 0.000 0.426 182 V N 7.616 127.264 119.914 -0.443 0.000 2.459 182 V HA 0.371 nan 4.120 nan 0.000 0.295 182 V C -1.939 173.893 176.094 -0.437 0.000 1.029 182 V CA -1.762 60.217 62.300 -0.535 0.000 0.874 182 V CB 2.106 33.364 31.823 -0.943 0.000 0.985 182 V HN 0.621 8.463 8.190 -0.579 0.000 0.438 183 S N 6.283 121.850 115.700 -0.221 0.000 2.621 183 S HA 0.690 nan 4.470 nan 0.000 0.302 183 S C -1.119 173.662 174.600 0.303 0.000 1.093 183 S CA -2.179 56.022 58.200 0.002 0.000 1.017 183 S CB 1.788 64.974 63.200 -0.025 0.000 1.077 183 S HN 0.005 8.433 8.310 -0.275 -0.283 0.517 184 A N 3.451 126.571 122.820 0.501 0.000 2.592 184 A HA 0.266 nan 4.320 nan 0.000 0.290 184 A C -1.919 175.992 177.584 0.546 0.000 0.998 184 A CA -0.394 52.019 52.037 0.626 0.000 0.983 184 A CB 1.989 21.397 19.000 0.680 0.000 1.240 184 A HN 0.568 8.986 8.150 0.447 0.000 0.535 185 W N 0.600 122.121 121.300 0.369 0.000 2.376 185 W HA 0.102 nan 4.660 nan 0.000 0.312 185 W C -2.740 173.972 176.519 0.321 0.000 1.060 185 W CA -0.413 57.081 57.345 0.248 0.000 1.221 185 W CB 1.356 30.931 29.460 0.192 0.000 1.281 185 W HN -0.556 7.984 8.180 0.690 0.054 0.456 186 N N 7.047 125.698 118.700 -0.082 0.000 2.479 186 N HA 0.328 nan 4.740 nan 0.000 0.261 186 N C -1.587 173.786 175.510 -0.228 0.000 0.979 186 N CA -3.556 49.441 53.050 -0.089 0.000 0.930 186 N CB 1.680 39.927 38.487 -0.400 0.000 1.172 186 N HN 0.104 8.255 8.380 -0.381 0.000 0.499 187 P HA -0.121 nan 4.420 nan 0.000 0.222 187 P C -0.139 177.119 177.300 -0.069 0.000 1.147 187 P CA 1.639 64.724 63.100 -0.025 0.000 0.790 187 P CB 0.314 32.099 31.700 0.142 0.000 0.780 188 E N -2.774 117.381 120.200 -0.075 0.000 2.150 188 E HA -0.287 nan 4.350 nan 0.000 0.193 188 E C 0.805 177.328 176.600 -0.130 0.000 0.985 188 E CA 2.658 59.008 56.400 -0.083 0.000 0.814 188 E CB 0.230 29.883 29.700 -0.079 0.000 0.752 188 E HN -0.432 8.094 8.360 -0.051 -0.197 0.466 189 D N -2.404 117.875 120.400 -0.200 0.000 2.324 189 D HA 0.075 nan 4.640 nan 0.000 0.212 189 D C 2.579 178.728 176.300 -0.251 0.000 0.984 189 D CA 1.889 55.755 54.000 -0.224 0.000 0.885 189 D CB 0.885 41.522 40.800 -0.271 0.000 0.996 189 D HN -0.655 7.430 8.370 -0.231 0.147 0.505 190 V N -2.033 117.669 119.914 -0.354 0.000 2.546 190 V HA -0.156 nan 4.120 nan 0.000 0.254 190 V C -0.277 175.705 176.094 -0.187 0.000 1.076 190 V CA 4.363 66.440 62.300 -0.371 0.000 1.087 190 V CB -3.038 28.387 31.823 -0.665 0.000 0.674 190 V HN -0.453 7.487 8.190 -0.417 0.000 0.470 191 P HA -0.211 nan 4.420 nan 0.000 0.214 191 P C 1.712 178.976 177.300 -0.060 0.000 1.169 191 P CA 2.644 65.705 63.100 -0.066 0.000 0.908 191 P CB -0.393 31.276 31.700 -0.051 0.000 0.791 192 T N -0.029 114.479 114.554 -0.077 0.000 3.434 192 T HA 0.060 nan 4.350 nan 0.000 0.249 192 T C -1.063 173.596 174.700 -0.068 0.000 1.050 192 T CA 0.090 62.154 62.100 -0.060 0.000 0.952 192 T CB -0.953 67.874 68.868 -0.070 0.000 1.046 192 T HN -0.195 7.986 8.240 -0.099 0.000 0.590 193 M N 0.315 119.867 119.600 -0.080 0.000 2.456 193 M HA 0.140 nan 4.480 nan 0.000 0.324 193 M C -0.479 175.797 176.300 -0.041 0.000 1.124 193 M CA -0.746 54.496 55.300 -0.097 0.000 0.959 193 M CB 2.691 35.188 32.600 -0.171 0.000 1.692 193 M HN -0.769 7.386 8.290 -0.074 0.091 0.444 194 A N 5.870 128.662 122.820 -0.046 0.000 1.822 194 A HA -0.126 nan 4.320 nan 0.000 0.214 194 A C -0.965 176.631 177.584 0.019 0.000 1.245 194 A CA 2.013 54.069 52.037 0.031 0.000 0.608 194 A CB -0.247 18.737 19.000 -0.026 0.000 0.896 194 A HN 0.498 8.599 8.150 -0.082 0.000 0.457 195 L N -1.542 119.550 121.223 -0.219 0.000 2.294 195 L HA 0.360 nan 4.340 nan 0.000 0.283 195 L C -2.388 174.425 176.870 -0.096 0.000 1.015 195 L CA -2.537 52.274 54.840 -0.048 0.000 0.831 195 L CB 1.968 44.011 42.059 -0.027 0.000 1.217 195 L HN -0.263 7.698 8.230 -0.448 0.000 0.420 196 P HA 0.233 nan 4.420 nan 0.000 0.268 196 P C -2.367 174.961 177.300 0.047 0.000 1.205 196 P CA -1.287 61.748 63.100 -0.109 0.000 0.771 196 P CB -0.375 31.232 31.700 -0.155 0.000 0.858 197 P HA 0.131 nan 4.420 nan 0.000 0.274 197 P C 0.035 177.529 177.300 0.322 0.000 1.237 197 P CA -0.587 62.602 63.100 0.149 0.000 0.793 197 P CB 1.411 33.097 31.700 -0.024 0.000 0.977 198 C N -0.829 118.597 119.300 0.209 0.000 2.522 198 C HA -0.038 nan 4.460 nan 0.000 0.280 198 C C 0.596 175.610 174.990 0.040 0.000 1.303 198 C CA 1.794 60.829 59.018 0.029 0.000 1.709 198 C CB -0.015 27.594 27.740 -0.219 0.000 2.071 198 C HN 0.220 8.599 8.230 0.247 0.000 0.492 199 H N -0.783 118.540 119.070 0.421 0.000 3.092 199 H HA -0.005 nan 4.556 nan 0.000 0.263 199 H C -0.050 175.526 175.328 0.412 0.000 1.611 199 H CA 0.022 56.236 56.048 0.278 0.000 1.457 199 H CB -1.818 28.069 29.762 0.209 0.000 1.731 199 H HN -0.640 7.650 8.280 0.017 0.000 0.532 200 T N 3.873 118.673 114.554 0.410 0.000 2.833 200 T HA -0.158 nan 4.350 nan 0.000 0.269 200 T C -1.422 173.494 174.700 0.360 0.000 1.054 200 T CA 3.620 65.968 62.100 0.413 0.000 1.135 200 T CB 0.525 69.567 68.868 0.290 0.000 0.869 200 T HN 0.198 8.630 8.240 0.331 0.007 0.466 201 L N -2.765 118.639 121.223 0.301 0.000 2.582 201 L HA 0.629 nan 4.340 nan 0.000 0.257 201 L C -2.830 174.136 176.870 0.160 0.000 0.974 201 L CA -0.845 54.082 54.840 0.145 0.000 0.851 201 L CB 3.261 45.358 42.059 0.064 0.000 1.424 201 L HN -0.743 7.650 8.230 0.331 0.036 0.412 202 Y N -2.300 117.981 120.300 -0.032 0.000 2.625 202 Y HA 0.724 nan 4.550 nan 0.000 0.338 202 Y C -3.052 172.745 175.900 -0.171 0.000 1.123 202 Y CA -2.202 55.813 58.100 -0.141 0.000 1.046 202 Y CB 2.318 40.633 38.460 -0.242 0.000 1.299 202 Y HN 0.414 8.511 8.280 -0.305 0.000 0.464 203 Q N -1.259 118.550 119.800 0.015 0.000 2.359 203 Q HA 0.703 nan 4.340 nan 0.000 0.274 203 Q C -1.929 174.015 176.000 -0.094 0.000 1.074 203 Q CA -1.895 53.896 55.803 -0.020 0.000 0.810 203 Q CB 4.736 33.481 28.738 0.012 0.000 1.342 203 Q HN -0.043 8.229 8.270 0.002 0.000 0.427 204 F N 2.213 122.246 119.950 0.139 0.000 2.518 204 F HA 0.720 nan 4.527 nan 0.000 0.338 204 F C -1.471 174.441 175.800 0.186 0.000 1.065 204 F CA -1.651 56.435 58.000 0.143 0.000 1.012 204 F CB 3.561 42.614 39.000 0.089 0.000 1.297 204 F HN 0.281 8.769 8.300 0.313 0.000 0.489 205 Y N -1.583 118.856 120.300 0.233 0.000 2.348 205 Y HA 0.243 nan 4.550 nan 0.000 0.321 205 Y C -3.102 172.845 175.900 0.078 0.000 1.163 205 Y CA -0.645 57.525 58.100 0.117 0.000 1.070 205 Y CB 2.974 41.489 38.460 0.092 0.000 1.250 205 Y HN -0.325 8.253 8.280 0.496 0.000 0.425 206 V N 2.736 122.508 119.914 -0.237 0.000 2.881 206 V HA 0.744 nan 4.120 nan 0.000 0.316 206 V C -2.471 173.449 176.094 -0.290 0.000 1.070 206 V CA -3.569 58.633 62.300 -0.163 0.000 0.976 206 V CB 3.028 34.695 31.823 -0.260 0.000 1.038 206 V HN -0.020 7.920 8.190 -0.418 0.000 0.446 207 N N 2.719 121.411 118.700 -0.013 0.000 2.710 207 N HA 0.140 nan 4.740 nan 0.000 0.257 207 N C -1.918 173.684 175.510 0.154 0.000 1.140 207 N CA -0.145 52.983 53.050 0.130 0.000 0.953 207 N CB 2.418 41.024 38.487 0.198 0.000 1.664 207 N HN 0.378 8.797 8.380 0.065 0.000 0.497 208 D N 4.350 124.846 120.400 0.161 0.000 2.792 208 D HA -0.310 nan 4.640 nan 0.000 0.231 208 D C -0.532 175.817 176.300 0.081 0.000 1.160 208 D CA 1.621 55.686 54.000 0.109 0.000 0.697 208 D CB -1.268 39.589 40.800 0.094 0.000 1.070 208 D HN 0.754 9.245 8.370 0.202 0.000 0.426 209 G N -6.853 101.988 108.800 0.068 0.000 2.176 209 G HA2 -0.460 nan 3.960 nan 0.000 0.253 209 G HA3 -0.460 nan 3.960 nan 0.000 0.253 209 G C -1.474 173.439 174.900 0.022 0.000 0.979 209 G CA 0.076 45.194 45.100 0.030 0.000 0.641 209 G HN 0.424 8.724 8.290 0.081 0.038 0.530 210 K N -0.052 120.377 120.400 0.049 0.000 2.207 210 K HA 0.784 nan 4.320 nan 0.000 0.255 210 K C -1.964 174.686 176.600 0.083 0.000 0.941 210 K CA -1.562 54.761 56.287 0.060 0.000 0.825 210 K CB 2.694 35.244 32.500 0.083 0.000 1.119 210 K HN -0.138 7.984 8.250 0.072 0.171 0.430 211 L N 3.087 124.358 121.223 0.080 0.000 2.357 211 L HA 0.531 nan 4.340 nan 0.000 0.273 211 L C -2.064 174.932 176.870 0.210 0.000 1.080 211 L CA -1.052 53.873 54.840 0.141 0.000 0.803 211 L CB 1.793 43.921 42.059 0.115 0.000 1.174 211 L HN -0.166 8.093 8.230 0.048 0.000 0.443 212 S N 1.982 117.851 115.700 0.283 0.000 2.704 212 S HA 0.813 nan 4.470 nan 0.000 0.296 212 S C -2.358 172.371 174.600 0.215 0.000 1.138 212 S CA -1.271 57.063 58.200 0.224 0.000 0.875 212 S CB 3.296 66.594 63.200 0.163 0.000 1.151 212 S HN -0.212 8.308 8.310 0.351 0.000 0.500 213 L N -1.112 120.190 121.223 0.131 0.000 2.518 213 L HA 0.619 nan 4.340 nan 0.000 0.257 213 L C -3.115 173.780 176.870 0.041 0.000 0.980 213 L CA -0.100 54.732 54.840 -0.013 0.000 0.837 213 L CB 3.937 45.905 42.059 -0.152 0.000 1.410 213 L HN -0.286 8.039 8.230 0.158 0.000 0.410 214 Q N 1.429 121.207 119.800 -0.036 0.000 2.372 214 Q HA 0.779 nan 4.340 nan 0.000 0.273 214 Q C -2.675 173.283 176.000 -0.069 0.000 1.078 214 Q CA -1.650 54.109 55.803 -0.073 0.000 0.806 214 Q CB 4.647 33.339 28.738 -0.077 0.000 1.332 214 Q HN 0.088 8.307 8.270 -0.084 0.000 0.435 215 L N 3.738 124.867 121.223 -0.156 0.000 2.342 215 L HA 0.762 nan 4.340 nan 0.000 0.271 215 L C -2.696 174.103 176.870 -0.118 0.000 1.008 215 L CA -1.494 53.226 54.840 -0.200 0.000 0.818 215 L CB 3.979 45.777 42.059 -0.436 0.000 1.296 215 L HN 0.147 8.215 8.230 -0.269 0.000 0.427 216 Y N 4.899 125.123 120.300 -0.127 0.000 2.350 216 Y HA 0.334 nan 4.550 nan 0.000 0.338 216 Y C -3.022 172.875 175.900 -0.004 0.000 0.961 216 Y CA -1.772 56.281 58.100 -0.078 0.000 1.100 216 Y CB 3.420 41.850 38.460 -0.050 0.000 1.179 216 Y HN 0.105 8.453 8.280 0.114 0.000 0.454 217 Q N 7.562 127.072 119.800 -0.483 0.000 2.341 217 Q HA 0.540 nan 4.340 nan 0.000 0.268 217 Q C 0.237 176.133 176.000 -0.174 0.000 1.013 217 Q CA -2.410 53.315 55.803 -0.131 0.000 0.798 217 Q CB 2.628 31.382 28.738 0.026 0.000 1.253 217 Q HN 0.258 8.061 8.270 -0.779 0.000 0.457 218 R N 5.952 126.461 120.500 0.014 0.000 2.237 218 R HA -0.211 nan 4.340 nan 0.000 0.219 218 R C -0.309 176.099 176.300 0.180 0.000 1.080 218 R CA 2.318 58.480 56.100 0.102 0.000 0.995 218 R CB 0.411 30.801 30.300 0.151 0.000 0.875 218 R HN 0.633 8.964 8.270 0.102 0.000 0.462 219 S N -2.516 113.311 115.700 0.211 0.000 2.543 219 S HA 0.488 nan 4.470 nan 0.000 0.271 219 S C -1.965 172.814 174.600 0.297 0.000 1.148 219 S CA -0.886 57.493 58.200 0.298 0.000 0.914 219 S CB 1.788 65.163 63.200 0.292 0.000 1.096 219 S HN -0.638 7.739 8.310 0.178 0.040 0.471 220 A N 5.113 128.076 122.820 0.238 0.000 2.455 220 A HA 0.319 nan 4.320 nan 0.000 0.300 220 A C -2.887 174.485 177.584 -0.354 0.000 1.040 220 A CA -0.564 51.533 52.037 0.100 0.000 0.697 220 A CB 3.668 22.852 19.000 0.307 0.000 1.265 220 A HN 0.661 8.989 8.150 0.296 0.000 0.407 221 D N 3.701 124.019 120.400 -0.137 0.000 2.467 221 D HA 0.290 nan 4.640 nan 0.000 0.220 221 D C 1.157 177.452 176.300 -0.009 0.000 1.103 221 D CA -1.957 51.962 54.000 -0.135 0.000 0.886 221 D CB -0.028 40.852 40.800 0.133 0.000 1.025 221 D HN 0.289 8.698 8.370 0.064 0.000 0.514 222 I N 5.629 126.166 120.570 -0.055 0.000 2.335 222 I HA -0.460 nan 4.170 nan 0.000 0.251 222 I C 1.229 177.488 176.117 0.237 0.000 1.129 222 I CA 2.338 63.685 61.300 0.079 0.000 1.402 222 I CB -1.384 36.609 38.000 -0.011 0.000 1.069 222 I HN 0.723 8.813 8.210 -0.201 0.000 0.424 223 F N 0.261 120.238 119.950 0.044 0.000 2.262 223 F HA -0.142 nan 4.527 nan 0.000 0.292 223 F C 1.263 177.047 175.800 -0.027 0.000 1.081 223 F CA 3.790 61.785 58.000 -0.007 0.000 1.355 223 F CB 0.815 39.677 39.000 -0.230 0.000 1.069 223 F HN -0.710 7.856 8.300 0.290 -0.091 0.506 224 L N -4.464 116.648 121.223 -0.186 0.000 2.388 224 L HA 0.044 nan 4.340 nan 0.000 0.209 224 L C 1.665 178.480 176.870 -0.092 0.000 1.061 224 L CA 1.353 56.052 54.840 -0.236 0.000 0.834 224 L CB 0.754 42.772 42.059 -0.069 0.000 1.029 224 L HN -0.049 8.509 8.230 0.035 -0.308 0.473 225 G N -0.993 107.826 108.800 0.033 0.000 2.417 225 G HA2 -0.095 nan 3.960 nan 0.000 0.212 225 G HA3 -0.095 nan 3.960 nan 0.000 0.212 225 G C 0.875 175.883 174.900 0.180 0.000 1.187 225 G CA 1.710 46.876 45.100 0.110 0.000 0.804 225 G HN -0.334 8.145 8.290 0.065 -0.150 0.534 226 V N 2.245 122.273 119.914 0.190 0.000 2.343 226 V HA -0.196 nan 4.120 nan 0.000 0.247 226 V C -0.601 175.568 176.094 0.125 0.000 1.051 226 V CA 5.558 68.013 62.300 0.257 0.000 1.036 226 V CB -2.306 29.707 31.823 0.317 0.000 0.654 226 V HN 0.217 8.402 8.190 0.155 0.098 0.451 227 P HA -0.335 nan 4.420 nan 0.000 0.220 227 P C 0.838 178.168 177.300 0.050 0.000 1.155 227 P CA 3.145 66.153 63.100 -0.153 0.000 0.880 227 P CB -0.191 31.396 31.700 -0.188 0.000 0.790 228 F N -5.550 114.383 119.950 -0.028 0.000 2.446 228 F HA 0.033 nan 4.527 nan 0.000 0.292 228 F C 0.215 176.055 175.800 0.067 0.000 1.096 228 F CA 1.330 59.337 58.000 0.013 0.000 1.438 228 F CB 1.396 40.408 39.000 0.021 0.000 1.107 228 F HN -0.712 7.725 8.300 0.279 0.030 0.546 229 N N 1.225 120.178 118.700 0.422 0.000 2.188 229 N HA -0.298 nan 4.740 nan 0.000 0.184 229 N C 2.101 177.783 175.510 0.287 0.000 1.018 229 N CA 3.387 56.684 53.050 0.411 0.000 0.858 229 N CB 0.077 38.904 38.487 0.568 0.000 0.989 229 N HN -0.454 8.073 8.380 0.411 0.099 0.426 230 I N -1.125 119.611 120.570 0.276 0.000 2.423 230 I HA -0.412 nan 4.170 nan 0.000 0.254 230 I C 1.036 177.009 176.117 -0.240 0.000 1.151 230 I CA 3.750 65.135 61.300 0.141 0.000 1.421 230 I CB -0.397 37.592 38.000 -0.018 0.000 1.079 230 I HN -0.211 8.165 8.210 0.277 0.000 0.431 231 A N -1.785 120.921 122.820 -0.191 0.000 2.044 231 A HA 0.000 nan 4.320 nan 0.000 0.213 231 A C 1.881 179.321 177.584 -0.239 0.000 1.169 231 A CA 2.823 54.737 52.037 -0.204 0.000 0.724 231 A CB -0.603 18.348 19.000 -0.081 0.000 0.840 231 A HN -0.251 7.696 8.150 -0.086 0.151 0.463 232 S N 1.428 116.935 115.700 -0.322 0.000 2.345 232 S HA -0.222 nan 4.470 nan 0.000 0.220 232 S C 2.075 176.241 174.600 -0.723 0.000 1.031 232 S CA 3.703 61.605 58.200 -0.496 0.000 0.996 232 S CB -0.128 62.762 63.200 -0.516 0.000 0.882 232 S HN -0.473 7.609 8.310 -0.215 0.099 0.445 233 Y N -0.245 119.741 120.300 -0.523 0.000 2.439 233 Y HA -0.246 nan 4.550 nan 0.000 0.292 233 Y C 1.518 176.919 175.900 -0.832 0.000 1.130 233 Y CA 3.023 60.671 58.100 -0.752 0.000 1.254 233 Y CB -0.597 37.245 38.460 -1.030 0.000 1.000 233 Y HN -0.260 7.801 8.280 -0.365 0.000 0.554 234 A N 0.358 122.742 122.820 -0.727 0.000 1.968 234 A HA -0.250 nan 4.320 nan 0.000 0.217 234 A C 1.539 179.082 177.584 -0.068 0.000 1.169 234 A CA 2.865 54.664 52.037 -0.396 0.000 0.638 234 A CB -0.883 17.809 19.000 -0.514 0.000 0.812 234 A HN -0.298 7.400 8.150 -0.754 0.000 0.446 235 L N -1.184 119.999 121.223 -0.067 0.000 2.217 235 L HA -0.146 nan 4.340 nan 0.000 0.211 235 L C 1.403 178.240 176.870 -0.055 0.000 1.107 235 L CA 2.352 57.191 54.840 -0.002 0.000 0.783 235 L CB -0.127 41.874 42.059 -0.097 0.000 0.919 235 L HN -0.353 7.679 8.230 -0.175 0.092 0.442 236 L N -1.290 119.837 121.223 -0.160 0.000 2.093 236 L HA -0.297 nan 4.340 nan 0.000 0.208 236 L C 1.376 178.257 176.870 0.018 0.000 1.085 236 L CA 3.600 58.371 54.840 -0.115 0.000 0.755 236 L CB -0.517 41.397 42.059 -0.241 0.000 0.904 236 L HN 0.115 8.081 8.230 -0.284 0.094 0.435 237 T N 1.449 116.029 114.554 0.042 0.000 2.904 237 T HA -0.251 nan 4.350 nan 0.000 0.267 237 T C 2.359 177.159 174.700 0.165 0.000 1.059 237 T CA 5.034 67.229 62.100 0.158 0.000 1.137 237 T CB -0.611 68.345 68.868 0.146 0.000 0.879 237 T HN -0.246 7.858 8.240 -0.045 0.109 0.467 238 H N 2.242 121.326 119.070 0.023 0.000 2.395 238 H HA -0.103 nan 4.556 nan 0.000 0.299 238 H C 1.768 177.065 175.328 -0.051 0.000 1.070 238 H CA 2.984 59.042 56.048 0.016 0.000 1.356 238 H CB -0.271 29.509 29.762 0.030 0.000 1.401 238 H HN -0.225 8.109 8.280 0.312 0.133 0.524 239 L N -0.495 120.738 121.223 0.016 0.000 1.989 239 L HA -0.337 nan 4.340 nan 0.000 0.211 239 L C 2.529 179.311 176.870 -0.148 0.000 1.071 239 L CA 3.360 58.108 54.840 -0.152 0.000 0.749 239 L CB -0.715 41.244 42.059 -0.167 0.000 0.890 239 L HN 0.167 8.433 8.230 0.059 0.000 0.431 240 V N -2.848 117.017 119.914 -0.082 0.000 2.515 240 V HA -0.409 nan 4.120 nan 0.000 0.250 240 V C 1.587 177.596 176.094 -0.141 0.000 1.058 240 V CA 4.183 66.395 62.300 -0.147 0.000 1.064 240 V CB -1.172 30.560 31.823 -0.151 0.000 0.675 240 V HN 0.097 8.280 8.190 -0.012 0.000 0.461 241 A N -0.038 122.740 122.820 -0.070 0.000 1.843 241 A HA -0.187 nan 4.320 nan 0.000 0.213 241 A C 1.748 179.313 177.584 -0.032 0.000 1.202 241 A CA 3.171 55.168 52.037 -0.066 0.000 0.607 241 A CB -0.581 18.389 19.000 -0.050 0.000 0.847 241 A HN -0.659 7.452 8.150 -0.031 0.020 0.445 242 H N -0.822 118.186 119.070 -0.105 0.000 2.538 242 H HA -0.377 nan 4.556 nan 0.000 0.294 242 H C 1.385 176.700 175.328 -0.021 0.000 1.083 242 H CA 3.374 59.387 56.048 -0.059 0.000 1.233 242 H CB 0.199 29.920 29.762 -0.067 0.000 1.360 242 H HN -0.161 8.157 8.280 0.064 0.000 0.571 243 E N -1.931 118.226 120.200 -0.071 0.000 2.102 243 E HA -0.066 nan 4.350 nan 0.000 0.190 243 E C 0.723 177.225 176.600 -0.163 0.000 0.971 243 E CA 1.994 58.323 56.400 -0.119 0.000 0.821 243 E CB 0.210 29.806 29.700 -0.174 0.000 0.777 243 E HN -0.487 7.759 8.360 -0.067 0.074 0.460 244 C N -2.304 116.900 119.300 -0.160 0.000 2.578 244 C HA 0.237 nan 4.460 nan 0.000 0.285 244 C C 0.588 175.492 174.990 -0.143 0.000 1.297 244 C CA -0.975 57.946 59.018 -0.161 0.000 1.690 244 C CB -1.371 26.263 27.740 -0.176 0.000 1.773 244 C HN -0.368 7.770 8.230 -0.153 0.000 0.594 245 G N 0.772 109.489 108.800 -0.138 0.000 2.359 245 G HA2 -0.347 nan 3.960 nan 0.000 0.298 245 G HA3 -0.347 nan 3.960 nan 0.000 0.298 245 G C -0.820 174.033 174.900 -0.078 0.000 1.030 245 G CA 0.777 45.809 45.100 -0.113 0.000 1.149 245 G HN -0.173 7.856 8.290 -0.148 0.172 0.512 246 L N -1.619 119.566 121.223 -0.062 0.000 2.371 246 L HA 0.567 nan 4.340 nan 0.000 0.262 246 L C -1.431 175.421 176.870 -0.030 0.000 1.006 246 L CA -1.244 53.566 54.840 -0.052 0.000 0.818 246 L CB 3.341 45.356 42.059 -0.074 0.000 1.354 246 L HN -0.808 7.390 8.230 -0.053 0.000 0.415 247 E N 2.782 122.970 120.200 -0.020 0.000 2.214 247 E HA 0.252 nan 4.350 nan 0.000 0.274 247 E C -1.427 175.162 176.600 -0.019 0.000 0.977 247 E CA -1.242 55.151 56.400 -0.013 0.000 0.827 247 E CB 3.181 32.884 29.700 0.004 0.000 1.130 247 E HN 0.131 8.480 8.360 -0.018 0.000 0.394 248 V N 2.825 122.709 119.914 -0.049 0.000 2.904 248 V HA 0.555 nan 4.120 nan 0.000 0.305 248 V C -0.830 175.272 176.094 0.013 0.000 1.067 248 V CA -1.064 61.197 62.300 -0.065 0.000 1.044 248 V CB 0.549 32.229 31.823 -0.239 0.000 1.050 248 V HN 0.283 8.444 8.190 -0.049 0.000 0.475 249 G N 1.213 110.047 108.800 0.056 0.000 3.418 249 G HA2 0.614 nan 3.960 nan 0.000 0.179 249 G HA3 0.614 nan 3.960 nan 0.000 0.179 249 G C -2.388 172.583 174.900 0.119 0.000 1.212 249 G CA 0.156 45.310 45.100 0.090 0.000 0.935 249 G HN -0.241 8.085 8.290 0.059 0.000 0.716 250 E N -0.569 119.711 120.200 0.134 0.000 2.378 250 E HA 0.781 nan 4.350 nan 0.000 0.265 250 E C -2.257 174.483 176.600 0.233 0.000 0.932 250 E CA -2.044 54.456 56.400 0.167 0.000 0.795 250 E CB 4.042 33.803 29.700 0.102 0.000 1.296 250 E HN -0.429 8.007 8.360 0.127 0.000 0.438 251 F N 0.538 120.571 119.950 0.140 0.000 2.480 251 F HA 0.744 nan 4.527 nan 0.000 0.329 251 F C -2.383 173.516 175.800 0.165 0.000 1.091 251 F CA -2.034 56.045 58.000 0.132 0.000 0.972 251 F CB 3.075 42.164 39.000 0.149 0.000 1.150 251 F HN 0.435 8.969 8.300 0.390 0.000 0.467 252 I N 5.765 126.041 120.570 -0.490 0.000 2.569 252 I HA 0.555 nan 4.170 nan 0.000 0.296 252 I C -2.428 173.186 176.117 -0.839 0.000 1.028 252 I CA -1.136 59.856 61.300 -0.514 0.000 1.082 252 I CB 3.427 41.269 38.000 -0.264 0.000 1.264 252 I HN 0.418 8.440 8.210 -0.313 0.000 0.429 253 H N 7.395 126.029 119.070 -0.726 0.000 2.906 253 H HA 0.458 nan 4.556 nan 0.000 0.324 253 H C -1.071 173.873 175.328 -0.642 0.000 0.973 253 H CA -2.104 53.488 56.048 -0.759 0.000 1.321 253 H CB 3.101 32.492 29.762 -0.618 0.000 1.535 253 H HN 0.478 8.571 8.280 -0.312 0.000 0.518 254 T N 8.641 122.986 114.554 -0.348 0.000 2.934 254 T HA 0.611 nan 4.350 nan 0.000 0.283 254 T C -1.350 173.034 174.700 -0.527 0.000 1.005 254 T CA -0.081 61.842 62.100 -0.295 0.000 1.041 254 T CB 1.488 70.302 68.868 -0.090 0.000 1.042 254 T HN 0.723 8.773 8.240 -0.317 0.000 0.505 255 F N 0.497 120.364 119.950 -0.139 0.000 2.557 255 F HA 0.382 nan 4.527 nan 0.000 0.316 255 F C -0.372 175.309 175.800 -0.199 0.000 1.141 255 F CA -1.140 56.766 58.000 -0.157 0.000 0.922 255 F CB 2.824 41.819 39.000 -0.008 0.000 1.194 255 F HN 0.380 8.737 8.300 0.094 0.000 0.443 256 G N 2.501 111.281 108.800 -0.032 0.000 2.688 256 G HA2 -0.237 nan 3.960 nan 0.000 0.211 256 G HA3 -0.237 nan 3.960 nan 0.000 0.211 256 G C -1.116 174.092 174.900 0.514 0.000 1.399 256 G CA 0.549 45.783 45.100 0.224 0.000 0.901 256 G HN 0.672 8.836 8.290 -0.210 0.000 0.555 257 D N 2.269 122.956 120.400 0.479 0.000 2.339 257 D HA 0.101 nan 4.640 nan 0.000 0.241 257 D C -1.992 174.534 176.300 0.377 0.000 1.183 257 D CA -1.084 53.164 54.000 0.413 0.000 0.859 257 D CB 0.544 41.479 40.800 0.224 0.000 1.067 257 D HN -0.594 8.003 8.370 0.377 0.000 0.484 258 A N 5.371 128.329 122.820 0.230 0.000 2.292 258 A HA 0.803 nan 4.320 nan 0.000 0.319 258 A C -2.218 175.396 177.584 0.050 0.000 1.206 258 A CA -1.023 51.000 52.037 -0.024 0.000 0.835 258 A CB 1.909 20.703 19.000 -0.342 0.000 1.164 258 A HN 0.776 9.059 8.150 0.221 0.000 0.505 259 H N -0.468 118.533 119.070 -0.115 0.000 3.037 259 H HA 0.877 nan 4.556 nan 0.000 0.355 259 H C -2.637 172.605 175.328 -0.143 0.000 1.263 259 H CA -2.128 53.844 56.048 -0.126 0.000 1.129 259 H CB 3.044 32.704 29.762 -0.170 0.000 1.861 259 H HN 0.449 8.384 8.280 -0.575 0.000 0.546 260 L N -0.787 120.430 121.223 -0.011 0.000 2.329 260 L HA 0.457 nan 4.340 nan 0.000 0.279 260 L C -1.862 174.993 176.870 -0.025 0.000 1.014 260 L CA -1.511 53.339 54.840 0.017 0.000 0.814 260 L CB 3.425 45.522 42.059 0.064 0.000 1.257 260 L HN 0.414 8.695 8.230 0.085 0.000 0.424 261 Y N 2.163 122.585 120.300 0.204 0.000 2.335 261 Y HA 0.048 nan 4.550 nan 0.000 0.323 261 Y C 1.052 176.875 175.900 -0.128 0.000 1.224 261 Y CA 0.822 58.926 58.100 0.007 0.000 1.241 261 Y CB 0.821 39.129 38.460 -0.253 0.000 1.235 261 Y HN -0.062 8.464 8.280 0.411 0.000 0.492 262 V N 1.466 121.450 119.914 0.117 0.000 2.392 262 V HA -0.467 nan 4.120 nan 0.000 0.249 262 V C 0.769 176.808 176.094 -0.092 0.000 1.059 262 V CA 3.680 65.967 62.300 -0.021 0.000 1.051 262 V CB -0.318 31.564 31.823 0.099 0.000 0.658 262 V HN 0.109 8.370 8.190 0.276 0.095 0.455 263 N N -4.209 114.392 118.700 -0.165 0.000 2.413 263 N HA -0.047 nan 4.740 nan 0.000 0.207 263 N C -0.625 174.792 175.510 -0.155 0.000 1.206 263 N CA 0.915 53.857 53.050 -0.181 0.000 0.832 263 N CB -1.908 36.468 38.487 -0.186 0.000 1.037 263 N HN 0.440 8.694 8.380 -0.186 0.014 0.467 264 H N -2.688 116.350 119.070 -0.054 0.000 3.360 264 H HA 0.167 nan 4.556 nan 0.000 0.262 264 H C 0.280 175.465 175.328 -0.237 0.000 1.149 264 H CA -0.508 55.431 56.048 -0.182 0.000 1.181 264 H CB 1.837 31.551 29.762 -0.079 0.000 1.564 264 H HN -0.354 7.751 8.280 -0.091 0.120 0.565 265 L N 0.096 121.264 121.223 -0.091 0.000 2.450 265 L HA -0.388 nan 4.340 nan 0.000 0.224 265 L C 0.224 177.026 176.870 -0.114 0.000 1.149 265 L CA 3.300 58.066 54.840 -0.123 0.000 0.816 265 L CB -0.304 41.654 42.059 -0.168 0.000 0.932 265 L HN -0.867 7.301 8.230 -0.103 0.000 0.449 266 D N -2.105 118.226 120.400 -0.114 0.000 2.201 266 D HA -0.184 nan 4.640 nan 0.000 0.209 266 D C 2.442 178.669 176.300 -0.122 0.000 0.961 266 D CA 3.590 57.533 54.000 -0.095 0.000 0.861 266 D CB -0.726 40.033 40.800 -0.068 0.000 0.997 266 D HN 0.171 8.439 8.370 -0.111 0.035 0.486 267 Q N 0.933 120.608 119.800 -0.208 0.000 2.020 267 Q HA -0.256 nan 4.340 nan 0.000 0.202 267 Q C 2.569 178.379 176.000 -0.316 0.000 0.982 267 Q CA 2.995 58.615 55.803 -0.304 0.000 0.838 267 Q CB -0.390 28.011 28.738 -0.561 0.000 0.899 267 Q HN -0.636 7.504 8.270 -0.217 0.000 0.423 268 I N -1.423 118.914 120.570 -0.388 0.000 2.145 268 I HA -0.485 nan 4.170 nan 0.000 0.244 268 I C 1.497 177.593 176.117 -0.035 0.000 1.075 268 I CA 3.632 64.858 61.300 -0.123 0.000 1.332 268 I CB -0.282 37.666 38.000 -0.087 0.000 1.033 268 I HN 0.294 8.214 8.210 -0.483 0.000 0.410 269 K N -2.255 118.109 120.400 -0.060 0.000 2.152 269 K HA -0.371 nan 4.320 nan 0.000 0.206 269 K C 2.550 179.139 176.600 -0.019 0.000 1.048 269 K CA 2.966 59.232 56.287 -0.034 0.000 0.933 269 K CB -0.539 31.937 32.500 -0.039 0.000 0.721 269 K HN -0.498 7.696 8.250 -0.092 0.000 0.447 270 E N -0.561 119.628 120.200 -0.019 0.000 2.017 270 E HA -0.343 nan 4.350 nan 0.000 0.193 270 E C 2.398 179.005 176.600 0.012 0.000 0.997 270 E CA 3.082 59.486 56.400 0.007 0.000 0.804 270 E CB -0.162 29.549 29.700 0.019 0.000 0.757 270 E HN -0.173 8.040 8.360 -0.044 0.120 0.448 271 Q N -0.919 118.905 119.800 0.040 0.000 2.170 271 Q HA -0.262 nan 4.340 nan 0.000 0.203 271 Q C 2.968 178.948 176.000 -0.034 0.000 0.976 271 Q CA 2.668 58.476 55.803 0.010 0.000 0.858 271 Q CB -0.114 28.685 28.738 0.102 0.000 0.907 271 Q HN -0.490 7.821 8.270 0.069 0.000 0.433 272 L N -0.558 120.660 121.223 -0.007 0.000 2.549 272 L HA -0.259 nan 4.340 nan 0.000 0.230 272 L C 1.382 178.234 176.870 -0.031 0.000 1.162 272 L CA 2.144 56.972 54.840 -0.021 0.000 0.834 272 L CB -0.216 41.833 42.059 -0.017 0.000 0.947 272 L HN -0.174 8.046 8.230 0.010 0.016 0.452 273 S N -2.292 113.386 115.700 -0.035 0.000 2.556 273 S HA 0.010 nan 4.470 nan 0.000 0.216 273 S C 0.646 175.220 174.600 -0.044 0.000 0.970 273 S CA 0.810 58.997 58.200 -0.022 0.000 0.912 273 S CB 1.046 64.246 63.200 0.000 0.000 0.790 273 S HN -0.218 8.002 8.310 -0.037 0.067 0.504 274 R N 0.611 121.034 120.500 -0.129 0.000 2.607 274 R HA 0.199 nan 4.340 nan 0.000 0.261 274 R C -0.608 175.597 176.300 -0.158 0.000 1.051 274 R CA -0.207 55.731 56.100 -0.270 0.000 1.110 274 R CB 1.719 31.597 30.300 -0.703 0.000 1.158 274 R HN -0.262 7.751 8.270 -0.120 0.185 0.543 275 T N 4.279 118.766 114.554 -0.111 0.000 2.791 275 T HA 0.435 nan 4.350 nan 0.000 0.288 275 T C -2.203 172.539 174.700 0.070 0.000 0.999 275 T CA -2.083 60.029 62.100 0.020 0.000 0.952 275 T CB 0.309 69.236 68.868 0.098 0.000 0.938 275 T HN 0.053 8.242 8.240 -0.086 0.000 0.444 276 P HA -0.282 nan 4.420 nan 0.000 0.262 276 P C -1.561 175.823 177.300 0.140 0.000 1.151 276 P CA 0.768 63.929 63.100 0.102 0.000 0.757 276 P CB 0.501 32.256 31.700 0.091 0.000 0.754 277 R N 3.038 123.635 120.500 0.163 0.000 2.782 277 R HA 0.480 nan 4.340 nan 0.000 0.258 277 R C -1.676 174.688 176.300 0.107 0.000 1.055 277 R CA -3.025 53.153 56.100 0.130 0.000 1.065 277 R CB 0.280 30.655 30.300 0.124 0.000 1.172 277 R HN 0.014 8.392 8.270 0.179 0.000 0.510 278 P HA 0.015 nan 4.420 nan 0.000 0.271 278 P C -1.481 175.881 177.300 0.103 0.000 1.216 278 P CA -0.279 62.873 63.100 0.086 0.000 0.771 278 P CB 0.333 32.073 31.700 0.067 0.000 0.864 279 A N 3.634 126.521 122.820 0.111 0.000 2.440 279 A HA 0.180 nan 4.320 nan 0.000 0.251 279 A C -0.796 176.864 177.584 0.127 0.000 1.089 279 A CA -1.668 50.447 52.037 0.130 0.000 0.779 279 A CB -0.417 18.652 19.000 0.115 0.000 1.022 279 A HN 0.187 8.399 8.150 0.103 0.000 0.492 280 P HA 0.114 nan 4.420 nan 0.000 0.274 280 P C -1.069 176.269 177.300 0.064 0.000 1.264 280 P CA -0.302 62.852 63.100 0.090 0.000 0.795 280 P CB 0.639 32.371 31.700 0.054 0.000 1.064 281 T N -4.209 110.345 114.554 0.000 0.000 2.927 281 T HA 0.345 nan 4.350 nan 0.000 0.286 281 T C -1.162 173.478 174.700 -0.099 0.000 1.040 281 T CA -1.708 60.397 62.100 0.007 0.000 1.010 281 T CB 2.407 71.290 68.868 0.025 0.000 1.177 281 T HN -0.077 8.144 8.240 -0.032 0.000 0.546 282 L N -0.178 121.002 121.223 -0.073 0.000 2.301 282 L HA 0.744 nan 4.340 nan 0.000 0.264 282 L C -1.134 175.704 176.870 -0.054 0.000 1.016 282 L CA -1.043 53.690 54.840 -0.178 0.000 0.821 282 L CB 3.140 45.035 42.059 -0.273 0.000 1.346 282 L HN 0.149 8.395 8.230 0.027 0.000 0.429 283 Q N 1.417 121.180 119.800 -0.061 0.000 2.284 283 Q HA 0.290 nan 4.340 nan 0.000 0.269 283 Q C -2.922 173.068 176.000 -0.016 0.000 1.026 283 Q CA -0.986 54.805 55.803 -0.020 0.000 0.831 283 Q CB 4.597 33.319 28.738 -0.027 0.000 1.322 283 Q HN 0.659 8.869 8.270 -0.100 0.000 0.419 284 L N 5.690 126.905 121.223 -0.014 0.000 2.482 284 L HA 0.450 nan 4.340 nan 0.000 0.269 284 L C -2.276 174.581 176.870 -0.022 0.000 0.967 284 L CA -0.963 53.875 54.840 -0.004 0.000 0.851 284 L CB 2.642 44.612 42.059 -0.150 0.000 1.242 284 L HN 0.279 8.503 8.230 -0.010 0.000 0.404 285 N N 6.351 125.064 118.700 0.020 0.000 2.497 285 N HA 0.115 nan 4.740 nan 0.000 0.268 285 N C -0.899 174.658 175.510 0.079 0.000 1.171 285 N CA -0.633 52.411 53.050 -0.010 0.000 0.948 285 N CB 1.040 39.462 38.487 -0.108 0.000 1.069 285 N HN 0.074 8.483 8.380 0.048 0.000 0.460 286 P HA -0.045 nan 4.420 nan 0.000 0.217 286 P C -0.125 177.217 177.300 0.071 0.000 1.154 286 P CA 1.799 65.020 63.100 0.202 0.000 0.841 286 P CB 0.116 31.895 31.700 0.130 0.000 0.788 287 D N -3.462 116.934 120.400 -0.007 0.000 2.149 287 D HA -0.288 nan 4.640 nan 0.000 0.194 287 D C -0.083 176.069 176.300 -0.247 0.000 1.001 287 D CA 2.514 56.471 54.000 -0.071 0.000 0.849 287 D CB -0.260 40.511 40.800 -0.049 0.000 0.939 287 D HN 0.096 8.467 8.370 0.001 0.000 0.449 288 K N -3.061 117.215 120.400 -0.207 0.000 2.087 288 K HA 0.052 nan 4.320 nan 0.000 0.255 288 K C 0.142 176.627 176.600 -0.193 0.000 0.988 288 K CA -0.412 55.770 56.287 -0.174 0.000 0.915 288 K CB 1.728 34.118 32.500 -0.183 0.000 1.043 288 K HN -0.717 7.445 8.250 -0.093 0.033 0.457 289 H N 0.551 119.780 119.070 0.265 0.000 2.998 289 H HA 0.049 nan 4.556 nan 0.000 0.223 289 H C -1.006 174.378 175.328 0.094 0.000 0.906 289 H CA 1.131 57.276 56.048 0.161 0.000 1.014 289 H CB 1.967 31.727 29.762 -0.003 0.000 1.389 289 H HN 0.376 8.732 8.280 0.127 0.000 0.467 290 D N 1.153 121.671 120.400 0.198 0.000 2.363 290 D HA -0.048 nan 4.640 nan 0.000 0.263 290 D C 1.457 177.788 176.300 0.052 0.000 1.258 290 D CA 0.378 54.423 54.000 0.075 0.000 0.907 290 D CB 0.050 40.924 40.800 0.124 0.000 1.107 290 D HN -0.383 8.110 8.370 0.205 0.000 0.495 291 I N 6.383 126.814 120.570 -0.232 0.000 2.423 291 I HA -0.394 nan 4.170 nan 0.000 0.254 291 I C 0.794 176.857 176.117 -0.090 0.000 1.151 291 I CA 2.812 63.929 61.300 -0.305 0.000 1.421 291 I CB 0.134 37.813 38.000 -0.535 0.000 1.079 291 I HN 0.458 8.815 8.210 -0.330 -0.346 0.431 292 F N -1.571 118.472 119.950 0.156 0.000 2.661 292 F HA -0.193 nan 4.527 nan 0.000 0.298 292 F C 0.997 176.900 175.800 0.172 0.000 1.137 292 F CA 0.844 58.952 58.000 0.180 0.000 1.454 292 F CB -0.986 38.080 39.000 0.110 0.000 1.103 292 F HN -0.239 8.036 8.300 -0.488 -0.268 0.577 293 D N -2.141 118.461 120.400 0.337 0.000 2.339 293 D HA 0.035 nan 4.640 nan 0.000 0.217 293 D C -0.763 175.713 176.300 0.294 0.000 1.050 293 D CA 0.977 55.128 54.000 0.251 0.000 0.856 293 D CB 0.808 41.716 40.800 0.180 0.000 0.922 293 D HN -0.164 8.184 8.370 0.287 0.194 0.518 294 F N -0.195 119.825 119.950 0.117 0.000 2.496 294 F HA -0.191 nan 4.527 nan 0.000 0.344 294 F C -1.091 174.790 175.800 0.135 0.000 1.155 294 F CA 2.005 60.054 58.000 0.082 0.000 1.302 294 F CB 0.469 39.492 39.000 0.037 0.000 1.159 294 F HN -0.543 7.988 8.300 0.587 0.121 0.595 295 D N -0.554 119.898 120.400 0.087 0.000 2.857 295 D HA 0.235 nan 4.640 nan 0.000 0.227 295 D C 0.754 177.060 176.300 0.010 0.000 1.192 295 D CA -1.852 52.204 54.000 0.093 0.000 0.857 295 D CB 2.679 43.507 40.800 0.047 0.000 1.645 295 D HN 0.037 8.560 8.370 -0.140 -0.237 0.482 296 M N 1.277 120.880 119.600 0.005 0.000 2.596 296 M HA -0.332 nan 4.480 nan 0.000 0.254 296 M C 0.951 177.225 176.300 -0.042 0.000 1.088 296 M CA 3.450 58.724 55.300 -0.043 0.000 1.027 296 M CB -0.643 31.909 32.600 -0.080 0.000 1.368 296 M HN 0.575 8.881 8.290 0.026 0.000 0.476 297 K N -2.928 117.436 120.400 -0.059 0.000 2.323 297 K HA 0.037 nan 4.320 nan 0.000 0.197 297 K C 1.009 177.544 176.600 -0.107 0.000 1.043 297 K CA 0.858 57.103 56.287 -0.070 0.000 0.997 297 K CB -0.225 32.232 32.500 -0.071 0.000 0.807 297 K HN -0.343 7.773 8.250 -0.066 0.094 0.497 298 D N -1.695 118.594 120.400 -0.185 0.000 2.355 298 D HA -0.002 nan 4.640 nan 0.000 0.218 298 D C -1.124 175.136 176.300 -0.066 0.000 1.004 298 D CA 2.167 55.971 54.000 -0.325 0.000 0.880 298 D CB 1.019 41.247 40.800 -0.953 0.000 0.911 298 D HN -0.148 8.067 8.370 -0.181 0.046 0.528 299 I N -1.241 119.345 120.570 0.028 0.000 2.411 299 I HA 0.227 nan 4.170 nan 0.000 0.284 299 I C -1.578 174.567 176.117 0.047 0.000 1.012 299 I CA -0.829 60.523 61.300 0.088 0.000 1.119 299 I CB 1.267 39.312 38.000 0.075 0.000 1.261 299 I HN -0.903 7.250 8.210 -0.010 0.051 0.448 300 K N 7.383 127.785 120.400 0.003 0.000 2.385 300 K HA 0.437 nan 4.320 nan 0.000 0.248 300 K C -2.268 174.256 176.600 -0.125 0.000 0.955 300 K CA -2.033 54.237 56.287 -0.028 0.000 0.816 300 K CB 3.455 35.932 32.500 -0.039 0.000 1.250 300 K HN 0.778 8.912 8.250 -0.012 0.109 0.434 301 L N 0.616 121.701 121.223 -0.231 0.000 2.331 301 L HA 0.545 nan 4.340 nan 0.000 0.275 301 L C -1.353 175.387 176.870 -0.217 0.000 1.022 301 L CA -1.325 53.270 54.840 -0.407 0.000 0.812 301 L CB 1.903 43.487 42.059 -0.793 0.000 1.257 301 L HN 0.149 8.279 8.230 -0.167 0.000 0.435 302 L N 3.311 124.438 121.223 -0.159 0.000 2.362 302 L HA 0.372 nan 4.340 nan 0.000 0.275 302 L C -0.983 175.873 176.870 -0.023 0.000 0.998 302 L CA -1.085 53.714 54.840 -0.068 0.000 0.820 302 L CB 1.676 43.712 42.059 -0.039 0.000 1.270 302 L HN 0.066 8.180 8.230 -0.192 0.000 0.415 303 N N -0.631 118.073 118.700 0.006 0.000 2.568 303 N HA -0.479 nan 4.740 nan 0.000 0.277 303 N C -1.877 173.690 175.510 0.096 0.000 1.200 303 N CA 0.883 53.953 53.050 0.033 0.000 0.702 303 N CB -0.977 37.526 38.487 0.027 0.000 0.889 303 N HN 0.447 8.825 8.380 -0.005 0.000 0.546 304 Y N 0.706 120.968 120.300 -0.064 0.000 2.328 304 Y HA 0.049 nan 4.550 nan 0.000 0.333 304 Y C -1.618 174.265 175.900 -0.029 0.000 0.958 304 Y CA -1.265 56.802 58.100 -0.056 0.000 1.167 304 Y CB 1.161 39.562 38.460 -0.099 0.000 1.151 304 Y HN -0.334 8.019 8.280 0.121 0.000 0.470 305 D N 8.007 128.203 120.400 -0.340 0.000 2.795 305 D HA 0.399 nan 4.640 nan 0.000 0.335 305 D C -2.260 173.836 176.300 -0.341 0.000 1.262 305 D CA -3.198 50.625 54.000 -0.296 0.000 0.885 305 D CB 1.013 41.740 40.800 -0.122 0.000 1.047 305 D HN 0.169 8.421 8.370 -0.197 0.000 0.500 306 P HA 0.416 nan 4.420 nan 0.000 0.283 306 P C -0.505 176.736 177.300 -0.098 0.000 1.271 306 P CA -1.153 61.791 63.100 -0.260 0.000 0.841 306 P CB 1.140 32.603 31.700 -0.395 0.000 1.122 307 Y N 1.831 122.084 120.300 -0.079 0.000 2.610 307 Y HA -0.127 nan 4.550 nan 0.000 0.332 307 Y C -0.619 175.266 175.900 -0.025 0.000 1.201 307 Y CA -0.091 57.992 58.100 -0.030 0.000 1.465 307 Y CB -1.431 37.037 38.460 0.012 0.000 1.283 307 Y HN 0.492 9.022 8.280 0.417 0.000 0.563 308 P HA -0.318 nan 4.420 nan 0.000 0.273 308 P C -1.251 176.121 177.300 0.120 0.000 1.193 308 P CA 0.481 63.625 63.100 0.073 0.000 0.777 308 P CB 0.455 32.189 31.700 0.056 0.000 0.803 309 A N 0.714 123.592 122.820 0.097 0.000 2.313 309 A HA 0.097 nan 4.320 nan 0.000 0.261 309 A C -0.050 177.612 177.584 0.130 0.000 1.090 309 A CA 0.064 52.166 52.037 0.109 0.000 0.807 309 A CB 0.714 19.768 19.000 0.089 0.000 1.055 309 A HN -0.013 8.182 8.150 0.075 0.000 0.492 310 I N -0.652 120.019 120.570 0.168 0.000 2.846 310 I HA 0.205 nan 4.170 nan 0.000 0.307 310 I C -0.715 175.538 176.117 0.226 0.000 1.053 310 I CA -0.673 60.754 61.300 0.212 0.000 1.050 310 I CB 2.703 40.891 38.000 0.314 0.000 1.239 310 I HN 0.141 8.446 8.210 0.158 0.000 0.439 311 K N 2.797 123.309 120.400 0.187 0.000 2.203 311 K HA 0.351 nan 4.320 nan 0.000 0.251 311 K C -2.120 174.601 176.600 0.202 0.000 0.944 311 K CA -1.427 54.959 56.287 0.166 0.000 0.829 311 K CB 1.930 34.493 32.500 0.105 0.000 1.125 311 K HN 0.053 8.396 8.250 0.155 0.000 0.430 312 A N 3.748 126.697 122.820 0.215 0.000 2.455 312 A HA 0.403 nan 4.320 nan 0.000 0.300 312 A C -2.724 174.968 177.584 0.180 0.000 1.040 312 A CA -2.550 49.638 52.037 0.251 0.000 0.697 312 A CB 1.264 20.484 19.000 0.368 0.000 1.265 312 A HN 0.052 8.305 8.150 0.172 0.000 0.407 313 P HA -0.107 nan 4.420 nan 0.000 0.261 313 P C -0.990 176.397 177.300 0.145 0.000 1.183 313 P CA 0.023 63.181 63.100 0.096 0.000 0.761 313 P CB 0.168 31.895 31.700 0.046 0.000 0.785 314 V N 2.444 122.394 119.914 0.059 0.000 2.740 314 V HA -0.134 nan 4.120 nan 0.000 0.303 314 V C -0.741 175.330 176.094 -0.038 0.000 1.054 314 V CA 0.013 62.338 62.300 0.041 0.000 1.106 314 V CB 1.238 33.032 31.823 -0.047 0.000 0.957 314 V HN 0.449 8.652 8.190 0.021 0.000 0.486 315 A N 6.260 129.012 122.820 -0.114 0.000 2.030 315 A HA 0.028 nan 4.320 nan 0.000 0.215 315 A C -0.829 176.621 177.584 -0.222 0.000 1.164 315 A CA 1.603 53.465 52.037 -0.292 0.000 0.697 315 A CB 0.606 19.161 19.000 -0.743 0.000 0.827 315 A HN 0.536 8.647 8.150 -0.064 0.000 0.457 316 V N 0.000 119.808 119.914 -0.177 0.000 2.409 316 V HA 0.000 nan 4.120 nan 0.000 0.244 316 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 316 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 316 V HN 0.000 8.095 8.190 -0.158 0.000 0.556