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 1vzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSQ 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 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.360 55.300 0.101 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 L N 2.580 123.889 121.223 0.142 0.000 2.109 2 L HA -0.094 nan 4.340 nan 0.000 0.207 2 L C 1.091 178.139 176.870 0.297 0.000 1.086 2 L CA 2.020 56.978 54.840 0.196 0.000 0.760 2 L CB 0.373 42.524 42.059 0.153 0.000 0.910 2 L HN 0.485 8.789 8.230 0.122 0.000 0.437 3 E N -4.190 116.163 120.200 0.256 0.000 2.416 3 E HA -0.199 nan 4.350 nan 0.000 0.189 3 E C 0.573 177.373 176.600 0.333 0.000 1.091 3 E CA 0.600 57.214 56.400 0.357 0.000 0.889 3 E CB -1.334 28.497 29.700 0.218 0.000 1.015 3 E HN 0.144 8.614 8.360 0.184 0.000 0.479 4 Q N 0.201 120.139 119.800 0.229 0.000 2.137 4 Q HA 0.067 nan 4.340 nan 0.000 0.198 4 Q C -0.462 175.622 176.000 0.139 0.000 0.960 4 Q CA 3.077 58.977 55.803 0.161 0.000 0.847 4 Q CB -2.391 26.408 28.738 0.102 0.000 0.915 4 Q HN -0.516 7.827 8.270 0.219 0.059 0.448 5 P HA -0.389 nan 4.420 nan 0.000 0.216 5 P C 1.102 178.467 177.300 0.109 0.000 1.062 5 P CA 3.071 66.173 63.100 0.003 0.000 0.995 5 P CB -0.718 30.840 31.700 -0.238 0.000 0.762 6 Y N -3.136 117.267 120.300 0.172 0.000 2.193 6 Y HA -0.287 nan 4.550 nan 0.000 0.285 6 Y C 1.588 177.558 175.900 0.115 0.000 1.166 6 Y CA 3.011 61.222 58.100 0.186 0.000 1.181 6 Y CB -0.182 38.439 38.460 0.269 0.000 0.976 6 Y HN -0.399 8.188 8.280 0.512 0.000 0.520 7 L N -2.825 118.486 121.223 0.147 0.000 2.313 7 L HA -0.357 nan 4.340 nan 0.000 0.214 7 L C 1.955 178.807 176.870 -0.030 0.000 1.119 7 L CA 2.162 57.031 54.840 0.048 0.000 0.809 7 L CB -0.830 41.301 42.059 0.121 0.000 0.933 7 L HN -0.073 8.193 8.230 0.239 0.107 0.449 8 D N -0.448 119.945 120.400 -0.011 0.000 2.264 8 D HA -0.158 nan 4.640 nan 0.000 0.208 8 D C 2.361 178.620 176.300 -0.068 0.000 0.966 8 D CA 3.652 57.638 54.000 -0.024 0.000 0.864 8 D CB -0.222 40.582 40.800 0.007 0.000 0.933 8 D HN 0.223 8.505 8.370 0.030 0.106 0.499 9 L N -0.577 120.567 121.223 -0.131 0.000 2.202 9 L HA -0.045 nan 4.340 nan 0.000 0.205 9 L C 0.709 177.413 176.870 -0.278 0.000 1.083 9 L CA 2.138 56.842 54.840 -0.228 0.000 0.790 9 L CB -0.002 41.895 42.059 -0.271 0.000 0.942 9 L HN -0.646 7.345 8.230 -0.143 0.153 0.452 10 A N -0.271 122.361 122.820 -0.312 0.000 1.873 10 A HA -0.355 nan 4.320 nan 0.000 0.215 10 A C 1.787 179.295 177.584 -0.126 0.000 1.186 10 A CA 3.359 55.259 52.037 -0.229 0.000 0.616 10 A CB -0.901 17.976 19.000 -0.205 0.000 0.823 10 A HN -0.061 7.793 8.150 -0.341 0.092 0.442 11 K N -2.307 118.032 120.400 -0.102 0.000 2.026 11 K HA -0.315 nan 4.320 nan 0.000 0.208 11 K C 1.914 178.456 176.600 -0.096 0.000 1.048 11 K CA 3.261 59.500 56.287 -0.080 0.000 0.929 11 K CB -0.060 32.406 32.500 -0.056 0.000 0.713 11 K HN 0.058 8.249 8.250 -0.100 0.000 0.439 12 K N -0.294 120.039 120.400 -0.111 0.000 1.987 12 K HA -0.362 nan 4.320 nan 0.000 0.216 12 K C 2.202 178.730 176.600 -0.120 0.000 1.051 12 K CA 3.734 59.950 56.287 -0.118 0.000 0.942 12 K CB 0.090 32.491 32.500 -0.165 0.000 0.722 12 K HN -0.638 7.436 8.250 -0.115 0.108 0.444 13 V N -3.518 116.312 119.914 -0.139 0.000 2.828 13 V HA -0.250 nan 4.120 nan 0.000 0.260 13 V C 1.572 177.611 176.094 -0.092 0.000 1.101 13 V CA 2.596 64.853 62.300 -0.071 0.000 1.123 13 V CB -0.931 30.863 31.823 -0.048 0.000 0.704 13 V HN -0.243 7.838 8.190 -0.182 0.000 0.493 14 L N -1.771 119.368 121.223 -0.140 0.000 2.068 14 L HA -0.073 nan 4.340 nan 0.000 0.204 14 L C 1.299 178.047 176.870 -0.203 0.000 1.076 14 L CA 2.559 57.268 54.840 -0.219 0.000 0.753 14 L CB 0.293 42.256 42.059 -0.159 0.000 0.910 14 L HN -0.692 7.348 8.230 -0.122 0.118 0.439 15 D N -0.642 119.681 120.400 -0.128 0.000 2.085 15 D HA -0.143 nan 4.640 nan 0.000 0.199 15 D C 1.757 178.012 176.300 -0.075 0.000 0.981 15 D CA 2.335 56.276 54.000 -0.100 0.000 0.834 15 D CB 0.162 40.918 40.800 -0.074 0.000 0.992 15 D HN 0.069 8.191 8.370 -0.111 0.182 0.457 16 E N -2.126 118.050 120.200 -0.041 0.000 2.489 16 E HA 0.046 nan 4.350 nan 0.000 0.193 16 E C 0.728 177.383 176.600 0.092 0.000 1.057 16 E CA -0.207 56.197 56.400 0.007 0.000 0.866 16 E CB -0.269 29.450 29.700 0.031 0.000 0.916 16 E HN -0.380 7.951 8.360 -0.048 0.000 0.500 17 G N 0.825 109.672 108.800 0.080 0.000 2.272 17 G HA2 -0.167 nan 3.960 nan 0.000 0.247 17 G HA3 -0.167 nan 3.960 nan 0.000 0.247 17 G C -1.137 174.014 174.900 0.417 0.000 1.272 17 G CA -0.007 45.249 45.100 0.261 0.000 0.921 17 G HN -0.648 7.555 8.290 -0.018 0.077 0.495 18 H N 5.653 124.867 119.070 0.240 0.000 2.502 18 H HA 0.063 nan 4.556 nan 0.000 0.327 18 H C -0.754 174.654 175.328 0.133 0.000 1.099 18 H CA -0.945 55.209 56.048 0.176 0.000 1.323 18 H CB 2.448 32.246 29.762 0.059 0.000 1.450 18 H HN -0.133 8.420 8.280 0.456 0.000 0.502 19 F N 4.157 124.081 119.950 -0.043 0.000 2.529 19 F HA 0.006 nan 4.527 nan 0.000 0.365 19 F C -1.185 174.499 175.800 -0.193 0.000 1.102 19 F CA -1.502 56.270 58.000 -0.380 0.000 1.271 19 F CB 0.496 39.298 39.000 -0.331 0.000 1.120 19 F HN 0.313 8.796 8.300 0.305 0.000 0.579 20 K N 8.712 129.023 120.400 -0.148 0.000 2.507 20 K HA 0.461 nan 4.320 nan 0.000 0.252 20 K C -2.649 173.761 176.600 -0.317 0.000 0.943 20 K CA -3.681 52.392 56.287 -0.356 0.000 0.808 20 K CB 2.489 34.873 32.500 -0.193 0.000 1.142 20 K HN -0.108 8.194 8.250 0.086 0.000 0.426 21 P HA -0.185 nan 4.420 nan 0.000 0.259 21 P C -1.696 175.576 177.300 -0.047 0.000 1.163 21 P CA 0.452 63.471 63.100 -0.135 0.000 0.760 21 P CB -0.041 31.540 31.700 -0.199 0.000 0.762 22 D N 1.870 122.297 120.400 0.044 0.000 2.506 22 D HA 0.013 nan 4.640 nan 0.000 0.254 22 D C -0.361 176.018 176.300 0.133 0.000 1.089 22 D CA -1.529 52.470 54.000 -0.001 0.000 1.050 22 D CB 1.508 42.227 40.800 -0.135 0.000 1.221 22 D HN -0.057 8.386 8.370 0.123 0.000 0.589 23 R N -1.005 119.534 120.500 0.064 0.000 2.107 23 R HA -0.148 nan 4.340 nan 0.000 0.223 23 R C 0.616 176.914 176.300 -0.005 0.000 1.138 23 R CA 1.749 57.867 56.100 0.031 0.000 0.900 23 R CB -0.315 30.003 30.300 0.030 0.000 0.814 23 R HN 0.234 8.510 8.270 0.010 0.000 0.437 24 T N -1.489 113.116 114.554 0.086 0.000 3.586 24 T HA -0.077 nan 4.350 nan 0.000 0.225 24 T C 1.074 175.937 174.700 0.270 0.000 0.965 24 T CA 0.045 62.217 62.100 0.120 0.000 1.382 24 T CB -1.714 67.256 68.868 0.169 0.000 1.123 24 T HN 0.149 8.461 8.240 0.119 0.000 0.743 25 H N 4.956 124.085 119.070 0.098 0.000 2.522 25 H HA -0.254 nan 4.556 nan 0.000 0.301 25 H C 0.766 176.157 175.328 0.105 0.000 1.112 25 H CA 0.613 56.715 56.048 0.091 0.000 1.219 25 H CB -1.742 28.048 29.762 0.047 0.000 1.340 25 H HN 0.411 8.695 8.280 0.007 0.000 0.613 26 T N -2.611 112.097 114.554 0.256 0.000 2.821 26 T HA -0.140 nan 4.350 nan 0.000 0.267 26 T C 0.409 175.102 174.700 -0.011 0.000 1.046 26 T CA 1.536 63.709 62.100 0.121 0.000 1.139 26 T CB 0.494 69.469 68.868 0.178 0.000 0.871 26 T HN -0.224 8.273 8.240 0.379 -0.030 0.454 27 G N 1.516 110.328 108.800 0.021 0.000 2.587 27 G HA2 -0.250 nan 3.960 nan 0.000 0.686 27 G HA3 -0.250 nan 3.960 nan 0.000 0.686 27 G C -2.687 172.086 174.900 -0.212 0.000 1.236 27 G CA -0.338 44.774 45.100 0.020 0.000 0.820 27 G HN -0.478 8.113 8.290 0.094 -0.245 0.645 28 T N -4.046 110.388 114.554 -0.200 0.000 2.812 28 T HA 0.784 nan 4.350 nan 0.000 0.294 28 T C -1.290 173.101 174.700 -0.516 0.000 1.159 28 T CA -2.202 59.684 62.100 -0.356 0.000 1.008 28 T CB 3.683 72.323 68.868 -0.380 0.000 1.289 28 T HN -0.225 8.110 8.240 0.158 0.000 0.514 29 Y N -0.064 120.232 120.300 -0.007 0.000 2.345 29 Y HA 0.407 nan 4.550 nan 0.000 0.331 29 Y C -1.055 174.874 175.900 0.048 0.000 0.959 29 Y CA -1.419 56.708 58.100 0.044 0.000 1.204 29 Y CB 1.519 39.982 38.460 0.004 0.000 1.135 29 Y HN 0.226 8.403 8.280 0.004 0.106 0.477 30 S N 3.793 119.574 115.700 0.135 0.000 2.651 30 S HA 0.823 nan 4.470 nan 0.000 0.291 30 S C -1.444 173.210 174.600 0.090 0.000 1.141 30 S CA -1.119 57.137 58.200 0.094 0.000 1.027 30 S CB 1.651 64.863 63.200 0.020 0.000 1.043 30 S HN 0.715 9.096 8.310 0.117 0.000 0.530 31 I N -4.387 116.211 120.570 0.047 0.000 3.264 31 I HA 0.596 nan 4.170 nan 0.000 0.315 31 I C -1.869 174.324 176.117 0.127 0.000 1.154 31 I CA -1.797 59.516 61.300 0.021 0.000 0.962 31 I CB 3.673 41.615 38.000 -0.097 0.000 1.265 31 I HN -0.174 8.069 8.210 0.055 0.000 0.463 32 F N 1.289 121.206 119.950 -0.055 0.000 2.588 32 F HA 0.399 nan 4.527 nan 0.000 0.318 32 F C -1.136 174.684 175.800 0.034 0.000 1.155 32 F CA -1.059 56.939 58.000 -0.004 0.000 0.967 32 F CB 2.199 41.186 39.000 -0.021 0.000 1.236 32 F HN -0.111 8.278 8.300 0.149 0.000 0.455 33 G N 9.251 117.822 108.800 -0.381 0.000 3.269 33 G HA2 -0.336 nan 3.960 nan 0.000 0.668 33 G HA3 -0.336 nan 3.960 nan 0.000 0.668 33 G C -2.894 172.027 174.900 0.035 0.000 1.100 33 G CA 0.263 45.195 45.100 -0.281 0.000 0.940 33 G HN 0.371 8.432 8.290 -0.381 0.000 0.438 34 H N 2.377 121.425 119.070 -0.038 0.000 3.128 34 H HA 0.245 nan 4.556 nan 0.000 0.336 34 H C -2.685 172.724 175.328 0.136 0.000 1.026 34 H CA -0.438 55.639 56.048 0.049 0.000 1.376 34 H CB 3.345 33.122 29.762 0.024 0.000 1.882 34 H HN -0.465 7.865 8.280 0.083 0.000 0.479 35 Q N 6.429 126.051 119.800 -0.298 0.000 2.348 35 Q HA 0.764 nan 4.340 nan 0.000 0.271 35 Q C -1.894 173.829 176.000 -0.462 0.000 1.067 35 Q CA -2.122 53.502 55.803 -0.299 0.000 0.839 35 Q CB 3.721 32.335 28.738 -0.207 0.000 1.354 35 Q HN 0.286 8.387 8.270 -0.282 0.000 0.447 36 M N 4.407 123.780 119.600 -0.379 0.000 2.271 36 M HA 0.400 nan 4.480 nan 0.000 0.285 36 M C -2.733 173.272 176.300 -0.492 0.000 1.059 36 M CA -0.187 54.858 55.300 -0.425 0.000 0.940 36 M CB 3.891 36.285 32.600 -0.344 0.000 1.636 36 M HN 0.275 8.359 8.290 -0.343 0.000 0.460 37 R N 3.282 123.498 120.500 -0.474 0.000 2.534 37 R HA 0.839 nan 4.340 nan 0.000 0.301 37 R C -1.323 174.783 176.300 -0.324 0.000 0.961 37 R CA -1.289 54.591 56.100 -0.367 0.000 0.871 37 R CB 2.241 32.415 30.300 -0.209 0.000 1.170 37 R HN 0.261 8.290 8.270 -0.403 0.000 0.446 38 F N 3.053 123.010 119.950 0.013 0.000 2.449 38 F HA 0.129 nan 4.527 nan 0.000 0.342 38 F C -1.226 174.620 175.800 0.077 0.000 1.127 38 F CA -1.423 56.624 58.000 0.078 0.000 0.975 38 F CB 2.324 41.421 39.000 0.161 0.000 1.146 38 F HN 0.872 9.127 8.300 0.109 0.110 0.444 39 D N 5.648 126.196 120.400 0.247 0.000 2.470 39 D HA 0.105 nan 4.640 nan 0.000 0.226 39 D C 0.843 177.234 176.300 0.153 0.000 1.196 39 D CA -1.132 52.966 54.000 0.164 0.000 0.979 39 D CB -0.623 40.251 40.800 0.124 0.000 1.059 39 D HN 0.588 9.103 8.370 0.241 0.000 0.515 40 L N 3.012 124.317 121.223 0.137 0.000 2.642 40 L HA -0.303 nan 4.340 nan 0.000 0.236 40 L C 0.667 177.640 176.870 0.171 0.000 1.169 40 L CA 1.409 56.321 54.840 0.119 0.000 0.851 40 L CB -1.426 40.646 42.059 0.022 0.000 0.968 40 L HN 0.192 8.506 8.230 0.140 0.000 0.453 41 S N -1.164 114.620 115.700 0.141 0.000 2.524 41 S HA -0.084 nan 4.470 nan 0.000 0.216 41 S C 1.448 176.115 174.600 0.111 0.000 0.987 41 S CA 1.940 60.220 58.200 0.133 0.000 0.909 41 S CB 0.080 63.347 63.200 0.111 0.000 0.781 41 S HN -0.105 8.459 8.310 0.126 -0.178 0.521 42 K N 1.337 121.801 120.400 0.108 0.000 2.400 42 K HA 0.027 nan 4.320 nan 0.000 0.194 42 K C -0.814 175.841 176.600 0.092 0.000 1.033 42 K CA -0.083 56.260 56.287 0.093 0.000 1.021 42 K CB 0.678 33.234 32.500 0.094 0.000 0.808 42 K HN -0.128 8.192 8.250 0.116 0.000 0.505 43 G N -4.360 104.504 108.800 0.107 0.000 2.315 43 G HA2 0.038 nan 3.960 nan 0.000 0.294 43 G HA3 0.038 nan 3.960 nan 0.000 0.294 43 G C -2.575 172.406 174.900 0.135 0.000 1.300 43 G CA -0.361 44.801 45.100 0.104 0.000 0.843 43 G HN -0.933 7.387 8.290 0.126 0.045 0.527 44 F N 0.242 120.172 119.950 -0.034 0.000 2.404 44 F HA 0.507 nan 4.527 nan 0.000 0.354 44 F C -1.635 174.087 175.800 -0.129 0.000 1.122 44 F CA -3.636 54.319 58.000 -0.074 0.000 1.080 44 F CB 3.468 42.351 39.000 -0.194 0.000 1.131 44 F HN -0.075 8.227 8.300 0.169 0.100 0.471 45 P HA 0.004 nan 4.420 nan 0.000 0.261 45 P C -1.905 175.114 177.300 -0.469 0.000 1.650 45 P CA -0.321 62.396 63.100 -0.640 0.000 0.846 45 P CB -1.515 29.588 31.700 -0.995 0.000 1.758 46 L N -0.694 120.409 121.223 -0.199 0.000 2.399 46 L HA 0.069 nan 4.340 nan 0.000 0.266 46 L C -0.662 176.210 176.870 0.003 0.000 1.114 46 L CA -1.073 53.703 54.840 -0.107 0.000 0.804 46 L CB 2.004 43.939 42.059 -0.207 0.000 1.146 46 L HN -0.330 7.783 8.230 -0.074 0.073 0.451 47 L N 1.755 122.992 121.223 0.023 0.000 2.325 47 L HA 0.065 nan 4.340 nan 0.000 0.284 47 L C 1.029 178.032 176.870 0.221 0.000 1.089 47 L CA 0.052 54.931 54.840 0.066 0.000 0.836 47 L CB -0.616 41.392 42.059 -0.085 0.000 1.184 47 L HN 0.184 8.397 8.230 -0.028 0.000 0.444 48 T N 2.155 116.830 114.554 0.202 0.000 2.857 48 T HA -0.184 nan 4.350 nan 0.000 0.266 48 T C 1.772 176.618 174.700 0.243 0.000 1.048 48 T CA 3.420 65.633 62.100 0.188 0.000 1.139 48 T CB -0.309 68.657 68.868 0.165 0.000 0.874 48 T HN 0.389 8.855 8.240 0.171 -0.123 0.455 49 T N -1.244 113.402 114.554 0.153 0.000 3.093 49 T HA -0.279 nan 4.350 nan 0.000 0.270 49 T C -0.303 174.414 174.700 0.029 0.000 1.170 49 T CA 2.211 64.309 62.100 -0.002 0.000 1.072 49 T CB -0.977 67.868 68.868 -0.039 0.000 0.863 49 T HN -0.200 8.404 8.240 0.120 -0.292 0.562 50 K N -1.082 119.377 120.400 0.098 0.000 2.622 50 K HA 0.088 nan 4.320 nan 0.000 0.273 50 K C -3.077 173.589 176.600 0.110 0.000 0.957 50 K CA -0.484 55.855 56.287 0.086 0.000 0.861 50 K CB 3.203 35.708 32.500 0.009 0.000 1.405 50 K HN -0.839 7.401 8.250 0.125 0.084 0.406 51 K N 4.990 125.456 120.400 0.111 0.000 2.262 51 K HA 0.020 nan 4.320 nan 0.000 0.288 51 K C -0.899 175.785 176.600 0.139 0.000 1.090 51 K CA 0.275 56.654 56.287 0.154 0.000 0.918 51 K CB 0.133 32.696 32.500 0.104 0.000 1.139 51 K HN -0.107 8.101 8.250 0.102 0.103 0.462 52 V N 7.196 127.212 119.914 0.170 0.000 2.350 52 V HA 0.437 nan 4.120 nan 0.000 0.276 52 V C -2.268 173.792 176.094 -0.058 0.000 1.028 52 V CA -4.518 57.781 62.300 -0.002 0.000 0.860 52 V CB 1.260 33.029 31.823 -0.090 0.000 0.990 52 V HN 0.267 8.664 8.190 0.346 0.000 0.453 53 P HA -0.073 nan 4.420 nan 0.000 0.235 53 P C -0.356 176.835 177.300 -0.182 0.000 1.080 53 P CA 0.249 63.279 63.100 -0.118 0.000 1.096 53 P CB -1.073 30.571 31.700 -0.093 0.000 1.085 54 F N 6.735 126.496 119.950 -0.316 0.000 2.333 54 F HA -0.339 nan 4.527 nan 0.000 0.300 54 F C 1.178 176.821 175.800 -0.261 0.000 1.083 54 F CA 2.466 60.260 58.000 -0.344 0.000 1.395 54 F CB 0.058 38.827 39.000 -0.386 0.000 1.056 54 F HN -0.229 8.079 8.300 0.014 0.000 0.529 55 G N -1.834 106.884 108.800 -0.137 0.000 2.421 55 G HA2 -0.290 nan 3.960 nan 0.000 0.216 55 G HA3 -0.290 nan 3.960 nan 0.000 0.216 55 G C 0.941 175.703 174.900 -0.230 0.000 1.171 55 G CA 2.131 47.124 45.100 -0.178 0.000 0.775 55 G HN 0.354 8.582 8.290 -0.040 0.037 0.543 56 L N 0.877 121.987 121.223 -0.189 0.000 2.240 56 L HA -0.171 nan 4.340 nan 0.000 0.211 56 L C 1.895 178.670 176.870 -0.159 0.000 1.106 56 L CA 1.864 56.628 54.840 -0.126 0.000 0.793 56 L CB -0.050 42.008 42.059 -0.001 0.000 0.927 56 L HN -0.865 7.254 8.230 -0.186 0.000 0.446 57 I N 0.673 121.065 120.570 -0.296 0.000 2.090 57 I HA -0.670 nan 4.170 nan 0.000 0.236 57 I C 1.695 177.584 176.117 -0.379 0.000 1.064 57 I CA 4.608 65.710 61.300 -0.331 0.000 1.324 57 I CB -0.380 37.304 38.000 -0.527 0.000 1.044 57 I HN -0.809 7.151 8.210 -0.373 0.026 0.399 58 K N -0.820 119.256 120.400 -0.540 0.000 2.052 58 K HA -0.497 nan 4.320 nan 0.000 0.215 58 K C 2.440 178.844 176.600 -0.327 0.000 1.053 58 K CA 4.049 60.043 56.287 -0.489 0.000 0.934 58 K CB -0.117 32.073 32.500 -0.517 0.000 0.717 58 K HN -0.155 7.692 8.250 -0.672 0.000 0.450 59 S N -2.307 113.212 115.700 -0.300 0.000 2.382 59 S HA -0.352 nan 4.470 nan 0.000 0.228 59 S C 2.033 176.514 174.600 -0.199 0.000 1.027 59 S CA 3.677 61.709 58.200 -0.280 0.000 0.991 59 S CB -0.398 62.601 63.200 -0.335 0.000 0.823 59 S HN -0.364 7.768 8.310 -0.296 0.000 0.469 60 Q N 2.385 122.026 119.800 -0.266 0.000 2.230 60 Q HA -0.163 nan 4.340 nan 0.000 0.202 60 Q C 2.233 177.804 176.000 -0.714 0.000 0.963 60 Q CA 2.359 57.922 55.803 -0.401 0.000 0.866 60 Q CB -0.303 28.266 28.738 -0.282 0.000 0.931 60 Q HN -0.373 7.681 8.270 -0.237 0.074 0.452 61 L N 1.745 122.655 121.223 -0.521 0.000 2.017 61 L HA -0.289 nan 4.340 nan 0.000 0.208 61 L C 1.755 178.450 176.870 -0.291 0.000 1.073 61 L CA 3.320 57.889 54.840 -0.451 0.000 0.745 61 L CB -0.223 41.678 42.059 -0.263 0.000 0.894 61 L HN -0.206 7.697 8.230 -0.388 0.094 0.432 62 L N -2.374 118.727 121.223 -0.204 0.000 2.131 62 L HA -0.352 nan 4.340 nan 0.000 0.210 62 L C 2.451 179.038 176.870 -0.472 0.000 1.092 62 L CA 2.546 57.298 54.840 -0.145 0.000 0.759 62 L CB -1.722 40.352 42.059 0.025 0.000 0.903 62 L HN -0.357 7.751 8.230 -0.204 0.000 0.435 63 W N -0.765 120.055 121.300 -0.799 0.000 2.338 63 W HA -0.379 nan 4.660 nan 0.000 0.304 63 W C 1.724 177.947 176.519 -0.493 0.000 1.212 63 W CA 4.331 61.085 57.345 -0.985 0.000 1.264 63 W CB -0.362 28.688 29.460 -0.683 0.000 1.142 63 W HN -0.572 7.365 8.180 -0.224 0.108 0.512 64 F N -2.542 117.263 119.950 -0.241 0.000 2.084 64 F HA -0.289 nan 4.527 nan 0.000 0.296 64 F C 2.705 178.440 175.800 -0.109 0.000 1.111 64 F CA 1.214 58.989 58.000 -0.376 0.000 1.224 64 F CB -0.931 37.767 39.000 -0.504 0.000 0.991 64 F HN -0.719 7.243 8.300 -0.421 0.085 0.471 65 L N -2.960 118.427 121.223 0.274 0.000 2.551 65 L HA -0.337 nan 4.340 nan 0.000 0.230 65 L C 1.645 178.803 176.870 0.479 0.000 1.163 65 L CA 2.333 57.430 54.840 0.428 0.000 0.826 65 L CB -0.495 41.752 42.059 0.314 0.000 0.943 65 L HN 0.251 8.585 8.230 0.173 0.000 0.452 66 H N -2.424 116.714 119.070 0.114 0.000 2.476 66 H HA 0.097 nan 4.556 nan 0.000 0.292 66 H C 0.753 176.039 175.328 -0.069 0.000 1.019 66 H CA 0.350 56.408 56.048 0.017 0.000 1.330 66 H CB 0.725 30.429 29.762 -0.096 0.000 1.451 66 H HN -0.628 7.621 8.280 0.076 0.077 0.535 67 G N -0.924 107.887 108.800 0.019 0.000 2.159 67 G HA2 -0.369 nan 3.960 nan 0.000 0.170 67 G HA3 -0.369 nan 3.960 nan 0.000 0.170 67 G C -1.344 173.413 174.900 -0.239 0.000 1.007 67 G CA -0.368 44.676 45.100 -0.094 0.000 0.672 67 G HN -0.402 7.876 8.290 -0.021 0.000 0.507 68 D N 0.758 120.902 120.400 -0.426 0.000 2.256 68 D HA 0.220 nan 4.640 nan 0.000 0.250 68 D C -0.296 175.468 176.300 -0.893 0.000 1.093 68 D CA -0.125 53.550 54.000 -0.542 0.000 0.882 68 D CB 2.073 42.580 40.800 -0.488 0.000 1.185 68 D HN -0.651 7.414 8.370 -0.508 0.000 0.437 69 T N -2.704 111.569 114.554 -0.468 0.000 3.022 69 T HA 0.083 nan 4.350 nan 0.000 0.250 69 T C 0.407 175.151 174.700 0.073 0.000 1.060 69 T CA -0.474 61.389 62.100 -0.396 0.000 1.013 69 T CB 0.471 69.204 68.868 -0.225 0.000 0.982 69 T HN 0.209 8.292 8.240 -0.262 0.000 0.508 70 N N 1.719 120.570 118.700 0.252 0.000 2.472 70 N HA 0.193 nan 4.740 nan 0.000 0.277 70 N C 1.189 177.037 175.510 0.564 0.000 1.081 70 N CA -0.499 52.784 53.050 0.388 0.000 0.973 70 N CB 1.245 39.866 38.487 0.224 0.000 1.105 70 N HN -0.641 8.013 8.380 0.127 -0.197 0.470 71 I N 7.111 127.900 120.570 0.366 0.000 2.264 71 I HA -0.484 nan 4.170 nan 0.000 0.248 71 I C 1.334 177.510 176.117 0.098 0.000 1.111 71 I CA 2.424 63.841 61.300 0.194 0.000 1.382 71 I CB -1.099 37.047 38.000 0.242 0.000 1.060 71 I HN 0.990 9.395 8.210 0.325 0.000 0.418 72 R N 0.133 120.706 120.500 0.122 0.000 2.096 72 R HA -0.430 nan 4.340 nan 0.000 0.240 72 R C 1.982 178.349 176.300 0.111 0.000 1.139 72 R CA 4.167 60.311 56.100 0.073 0.000 0.952 72 R CB -0.463 29.881 30.300 0.073 0.000 0.854 72 R HN 0.127 8.839 8.270 0.142 -0.357 0.436 73 F N -2.033 117.940 119.950 0.039 0.000 2.087 73 F HA -0.316 nan 4.527 nan 0.000 0.299 73 F C 0.417 176.199 175.800 -0.030 0.000 1.100 73 F CA 2.944 60.980 58.000 0.059 0.000 1.226 73 F CB -0.247 38.855 39.000 0.169 0.000 0.983 73 F HN -0.403 8.139 8.300 0.404 0.000 0.479 74 L N -3.572 117.657 121.223 0.010 0.000 2.072 74 L HA -0.313 nan 4.340 nan 0.000 0.205 74 L C 1.634 178.361 176.870 -0.240 0.000 1.079 74 L CA 2.397 57.103 54.840 -0.224 0.000 0.752 74 L CB -0.080 41.668 42.059 -0.518 0.000 0.906 74 L HN -0.894 7.287 8.230 -0.034 0.028 0.436 75 L N -1.102 120.011 121.223 -0.183 0.000 1.990 75 L HA -0.466 nan 4.340 nan 0.000 0.213 75 L C 2.229 178.984 176.870 -0.191 0.000 1.072 75 L CA 3.310 58.049 54.840 -0.169 0.000 0.755 75 L CB -0.270 41.750 42.059 -0.064 0.000 0.889 75 L HN 0.411 8.565 8.230 -0.126 0.000 0.432 76 Q N -5.024 114.645 119.800 -0.218 0.000 2.344 76 Q HA -0.195 nan 4.340 nan 0.000 0.212 76 Q C 0.036 175.699 176.000 -0.563 0.000 0.943 76 Q CA 1.055 56.669 55.803 -0.314 0.000 0.955 76 Q CB -0.692 27.869 28.738 -0.296 0.000 1.000 76 Q HN -0.105 8.062 8.270 -0.171 0.000 0.488 77 H N -0.880 117.993 119.070 -0.329 0.000 2.649 77 H HA 0.114 nan 4.556 nan 0.000 0.258 77 H C -0.586 174.586 175.328 -0.260 0.000 1.165 77 H CA -0.715 55.126 56.048 -0.346 0.000 1.006 77 H CB 0.150 29.613 29.762 -0.498 0.000 1.743 77 H HN -0.832 7.068 8.280 -0.247 0.231 0.609 78 R N -3.243 117.164 120.500 -0.155 0.000 4.000 78 R HA -0.398 nan 4.340 nan 0.000 0.348 78 R C -1.392 174.757 176.300 -0.252 0.000 1.204 78 R CA 1.558 57.593 56.100 -0.110 0.000 0.987 78 R CB -1.151 29.135 30.300 -0.024 0.000 1.446 78 R HN 0.166 8.159 8.270 -0.192 0.162 0.555 79 N N -1.133 117.344 118.700 -0.371 0.000 2.408 79 N HA 0.015 nan 4.740 nan 0.000 0.257 79 N C -0.383 174.788 175.510 -0.564 0.000 1.064 79 N CA 0.061 52.917 53.050 -0.323 0.000 0.952 79 N CB 0.372 38.726 38.487 -0.221 0.000 1.093 79 N HN -0.171 7.954 8.380 -0.332 0.055 0.490 80 H N 3.839 122.931 119.070 0.036 0.000 2.592 80 H HA 0.240 nan 4.556 nan 0.000 0.279 80 H C 1.144 176.516 175.328 0.073 0.000 1.089 80 H CA -0.352 55.732 56.048 0.060 0.000 1.150 80 H CB 0.480 30.273 29.762 0.051 0.000 1.575 80 H HN 0.509 8.759 8.280 -0.049 0.000 0.547 81 I N 0.816 121.453 120.570 0.111 0.000 2.335 81 I HA -0.381 nan 4.170 nan 0.000 0.251 81 I C 0.476 176.518 176.117 -0.125 0.000 1.129 81 I CA 4.373 65.677 61.300 0.007 0.000 1.402 81 I CB -0.126 37.894 38.000 0.032 0.000 1.069 81 I HN -0.446 8.095 8.210 0.083 -0.281 0.424 82 W N -2.794 118.524 121.300 0.031 0.000 3.102 82 W HA 0.207 nan 4.660 nan 0.000 0.401 82 W C -0.382 176.294 176.519 0.261 0.000 1.070 82 W CA -0.267 57.171 57.345 0.156 0.000 1.921 82 W CB -0.916 28.660 29.460 0.193 0.000 1.118 82 W HN -0.593 7.831 8.180 0.444 0.023 0.647 83 D N 1.384 122.008 120.400 0.373 0.000 2.110 83 D HA -0.287 nan 4.640 nan 0.000 0.202 83 D C 1.372 177.942 176.300 0.451 0.000 0.975 83 D CA 4.211 58.461 54.000 0.417 0.000 0.839 83 D CB 0.128 41.164 40.800 0.394 0.000 0.996 83 D HN -0.339 8.114 8.370 0.259 0.072 0.464 84 E N -0.838 119.561 120.200 0.331 0.000 2.301 84 E HA -0.321 nan 4.350 nan 0.000 0.202 84 E C 0.689 177.666 176.600 0.628 0.000 1.017 84 E CA 2.427 59.041 56.400 0.358 0.000 0.831 84 E CB -0.218 29.557 29.700 0.125 0.000 0.742 84 E HN 0.259 8.757 8.360 0.230 0.000 0.491 85 W N -4.036 117.459 121.300 0.325 0.000 2.494 85 W HA -0.107 nan 4.660 nan 0.000 0.286 85 W C 1.646 178.358 176.519 0.321 0.000 1.218 85 W CA 0.047 57.592 57.345 0.334 0.000 1.313 85 W CB 0.606 30.297 29.460 0.384 0.000 1.105 85 W HN -0.874 7.657 8.180 0.661 0.045 0.561 86 A N 0.800 123.950 122.820 0.549 0.000 1.933 86 A HA -0.266 nan 4.320 nan 0.000 0.218 86 A C 1.380 179.033 177.584 0.114 0.000 1.175 86 A CA 2.796 55.095 52.037 0.435 0.000 0.628 86 A CB -1.069 18.359 19.000 0.712 0.000 0.814 86 A HN -0.226 8.297 8.150 0.622 0.000 0.444 87 F N -1.630 118.183 119.950 -0.228 0.000 2.664 87 F HA -0.319 nan 4.527 nan 0.000 0.297 87 F C 0.643 176.302 175.800 -0.235 0.000 1.164 87 F CA 1.421 59.108 58.000 -0.522 0.000 1.472 87 F CB -0.000 38.865 39.000 -0.224 0.000 1.108 87 F HN -0.480 8.027 8.300 0.374 0.018 0.596 88 E N 0.293 120.593 120.200 0.166 0.000 2.076 88 E HA -0.334 nan 4.350 nan 0.000 0.190 88 E C 1.862 178.432 176.600 -0.050 0.000 0.979 88 E CA 2.993 59.436 56.400 0.072 0.000 0.807 88 E CB -0.475 29.258 29.700 0.056 0.000 0.761 88 E HN -0.066 8.245 8.360 0.219 0.180 0.454 89 K N -1.822 118.558 120.400 -0.033 0.000 2.365 89 K HA -0.203 nan 4.320 nan 0.000 0.199 89 K C 0.771 177.263 176.600 -0.179 0.000 1.045 89 K CA 0.760 57.041 56.287 -0.009 0.000 0.962 89 K CB -0.949 31.639 32.500 0.146 0.000 0.759 89 K HN -0.258 7.999 8.250 0.010 0.000 0.469 90 W N -1.503 119.384 121.300 -0.689 0.000 2.418 90 W HA -0.220 nan 4.660 nan 0.000 0.319 90 W C 1.496 177.457 176.519 -0.930 0.000 1.183 90 W CA 1.271 57.988 57.345 -1.047 0.000 1.327 90 W CB 0.883 29.391 29.460 -1.587 0.000 1.163 90 W HN -0.821 6.996 8.180 -0.390 0.129 0.479 91 V N -1.462 118.229 119.914 -0.371 0.000 2.317 91 V HA -0.466 nan 4.120 nan 0.000 0.251 91 V C 1.907 177.843 176.094 -0.263 0.000 1.065 91 V CA 3.666 65.805 62.300 -0.269 0.000 1.049 91 V CB -0.408 31.273 31.823 -0.237 0.000 0.651 91 V HN -0.522 7.487 8.190 -0.301 0.000 0.450 92 K N -2.815 117.454 120.400 -0.218 0.000 2.632 92 K HA -0.031 nan 4.320 nan 0.000 0.196 92 K C -0.619 175.865 176.600 -0.194 0.000 1.023 92 K CA -0.366 55.835 56.287 -0.144 0.000 1.098 92 K CB -0.539 31.910 32.500 -0.084 0.000 0.862 92 K HN -0.495 7.635 8.250 -0.201 0.000 0.504 93 S N 0.702 116.152 115.700 -0.417 0.000 2.507 93 S HA -0.207 nan 4.470 nan 0.000 0.299 93 S C 0.041 174.482 174.600 -0.265 0.000 1.214 93 S CA 0.287 58.182 58.200 -0.508 0.000 1.137 93 S CB -0.028 62.453 63.200 -1.199 0.000 1.009 93 S HN -0.839 6.971 8.310 -0.595 0.143 0.512 94 D N 7.833 128.155 120.400 -0.130 0.000 2.178 94 D HA -0.202 nan 4.640 nan 0.000 0.202 94 D C 0.954 177.242 176.300 -0.020 0.000 0.974 94 D CA 2.395 56.374 54.000 -0.035 0.000 0.841 94 D CB 0.120 40.926 40.800 0.009 0.000 0.953 94 D HN 0.236 8.536 8.370 -0.116 0.000 0.478 95 E N 0.335 120.511 120.200 -0.040 0.000 2.325 95 E HA 0.044 nan 4.350 nan 0.000 0.295 95 E C -1.312 175.160 176.600 -0.213 0.000 1.461 95 E CA -1.223 55.192 56.400 0.025 0.000 1.698 95 E CB -0.714 29.139 29.700 0.255 0.000 1.496 95 E HN -0.591 7.697 8.360 -0.100 0.012 0.474 96 Y N 1.286 121.462 120.300 -0.207 0.000 2.504 96 Y HA 0.001 nan 4.550 nan 0.000 0.351 96 Y C -0.995 174.821 175.900 -0.141 0.000 0.988 96 Y CA -1.372 56.523 58.100 -0.342 0.000 1.239 96 Y CB 0.081 38.353 38.460 -0.312 0.000 1.128 96 Y HN -0.412 7.780 8.280 -0.053 0.057 0.525 97 H N 8.213 127.315 119.070 0.053 0.000 2.565 97 H HA 0.177 nan 4.556 nan 0.000 0.231 97 H C -1.560 173.801 175.328 0.054 0.000 1.692 97 H CA -1.566 54.517 56.048 0.059 0.000 1.269 97 H CB 0.531 30.355 29.762 0.104 0.000 1.615 97 H HN -0.176 8.085 8.280 0.016 0.028 0.554 98 G N 2.185 111.039 108.800 0.090 0.000 2.428 98 G HA2 -0.286 nan 3.960 nan 0.000 0.202 98 G HA3 -0.286 nan 3.960 nan 0.000 0.202 98 G C -2.419 172.058 174.900 -0.705 0.000 1.247 98 G CA -0.581 44.421 45.100 -0.164 0.000 1.020 98 G HN -0.148 8.116 8.290 0.071 0.068 0.529 99 P HA 0.223 nan 4.420 nan 0.000 0.325 99 P C 0.039 177.096 177.300 -0.407 0.000 1.382 99 P CA -0.186 62.697 63.100 -0.360 0.000 0.863 99 P CB 1.005 32.613 31.700 -0.154 0.000 2.140 100 D N -1.455 118.826 120.400 -0.198 0.000 2.390 100 D HA -0.094 nan 4.640 nan 0.000 0.235 100 D C 0.449 176.599 176.300 -0.250 0.000 1.040 100 D CA 1.415 55.316 54.000 -0.165 0.000 0.923 100 D CB -1.036 39.770 40.800 0.009 0.000 0.886 100 D HN 0.273 8.580 8.370 -0.106 0.000 0.532 101 M N -1.133 118.341 119.600 -0.210 0.000 2.686 101 M HA -0.104 nan 4.480 nan 0.000 0.246 101 M C 1.136 177.415 176.300 -0.036 0.000 1.096 101 M CA 0.096 55.395 55.300 -0.001 0.000 1.076 101 M CB -0.478 32.280 32.600 0.262 0.000 1.504 101 M HN -0.548 7.427 8.290 -0.389 0.082 0.524 102 T N 1.035 115.490 114.554 -0.165 0.000 2.899 102 T HA -0.449 nan 4.350 nan 0.000 0.254 102 T C 0.808 175.439 174.700 -0.115 0.000 1.020 102 T CA 3.417 65.421 62.100 -0.160 0.000 1.167 102 T CB -0.573 68.147 68.868 -0.246 0.000 0.826 102 T HN 0.309 8.343 8.240 -0.221 0.073 0.493 103 D N -2.421 117.873 120.400 -0.178 0.000 2.704 103 D HA 0.262 nan 4.640 nan 0.000 0.291 103 D C 0.479 176.981 176.300 0.336 0.000 1.610 103 D CA -0.893 53.189 54.000 0.137 0.000 0.807 103 D CB 0.619 41.490 40.800 0.119 0.000 1.233 103 D HN -0.421 7.648 8.370 -0.456 0.027 0.445 104 F N -1.224 118.624 119.950 -0.171 0.000 1.866 104 F HA -0.596 nan 4.527 nan 0.000 0.212 104 F C 0.397 175.913 175.800 -0.474 0.000 1.133 104 F CA 1.416 59.264 58.000 -0.254 0.000 1.921 104 F CB -2.557 36.322 39.000 -0.201 0.000 0.636 104 F HN 0.127 8.371 8.300 0.094 0.112 0.318 105 G N -2.554 105.918 108.800 -0.546 0.000 2.489 105 G HA2 -0.109 nan 3.960 nan 0.000 0.271 105 G HA3 -0.109 nan 3.960 nan 0.000 0.271 105 G C -0.629 174.220 174.900 -0.084 0.000 1.427 105 G CA -0.335 44.429 45.100 -0.561 0.000 1.057 105 G HN -0.510 7.442 8.290 -0.447 0.070 0.532 106 H N -0.609 118.352 119.070 -0.182 0.000 1.544 106 H HA -0.489 nan 4.556 nan 0.000 0.090 106 H C 2.221 177.539 175.328 -0.016 0.000 0.587 106 H CA 3.226 59.237 56.048 -0.061 0.000 1.892 106 H CB -1.106 28.659 29.762 0.003 0.000 2.244 106 H HN 0.313 8.528 8.280 -0.107 0.000 0.960 107 R N 0.947 121.486 120.500 0.065 0.000 2.346 107 R HA -0.113 nan 4.340 nan 0.000 0.199 107 R C 0.655 176.975 176.300 0.034 0.000 1.015 107 R CA 1.837 57.905 56.100 -0.054 0.000 1.058 107 R CB -0.303 29.927 30.300 -0.118 0.000 0.921 107 R HN -0.073 8.345 8.270 0.286 0.023 0.475 108 S N -2.484 113.242 115.700 0.044 0.000 2.558 108 S HA -0.128 nan 4.470 nan 0.000 0.217 108 S C 0.803 175.452 174.600 0.082 0.000 0.975 108 S CA 1.386 59.647 58.200 0.102 0.000 0.912 108 S CB -0.459 62.711 63.200 -0.051 0.000 0.776 108 S HN -0.094 8.094 8.310 0.009 0.128 0.526 109 Q N 0.747 120.542 119.800 -0.009 0.000 2.472 109 Q HA -0.170 nan 4.340 nan 0.000 0.208 109 Q C -0.675 175.294 176.000 -0.052 0.000 0.958 109 Q CA 2.008 57.796 55.803 -0.024 0.000 0.932 109 Q CB 0.228 28.940 28.738 -0.043 0.000 1.007 109 Q HN -0.453 7.642 8.270 -0.031 0.157 0.508 110 K N -1.896 118.461 120.400 -0.072 0.000 2.961 110 K HA 0.120 nan 4.320 nan 0.000 0.187 110 K C -0.714 175.828 176.600 -0.097 0.000 1.110 110 K CA -1.175 55.052 56.287 -0.100 0.000 0.968 110 K CB -1.320 31.087 32.500 -0.155 0.000 1.287 110 K HN -0.434 7.635 8.250 -0.055 0.148 0.578 111 A N 1.826 124.595 122.820 -0.084 0.000 2.682 111 A HA -0.316 nan 4.320 nan 0.000 0.230 111 A C -0.916 176.620 177.584 -0.079 0.000 0.769 111 A CA 2.841 54.827 52.037 -0.086 0.000 1.099 111 A CB -2.623 16.337 19.000 -0.066 0.000 1.408 111 A HN 0.661 8.764 8.150 -0.077 0.000 0.681 112 P HA 0.088 nan 4.420 nan 0.000 0.193 112 P C 0.710 178.023 177.300 0.022 0.000 1.020 112 P CA 0.589 63.673 63.100 -0.026 0.000 0.976 112 P CB 0.846 32.531 31.700 -0.026 0.000 0.762 113 E N 1.044 121.250 120.200 0.010 0.000 2.020 113 E HA -0.377 nan 4.350 nan 0.000 0.229 113 E C 2.454 179.229 176.600 0.292 0.000 1.022 113 E CA 2.806 59.246 56.400 0.066 0.000 0.903 113 E CB -1.021 28.606 29.700 -0.122 0.000 0.812 113 E HN 0.382 8.719 8.360 -0.037 0.000 0.529 114 F N -0.860 119.123 119.950 0.055 0.000 2.335 114 F HA -0.003 nan 4.527 nan 0.000 0.296 114 F C 1.575 177.464 175.800 0.149 0.000 1.091 114 F CA -0.643 57.419 58.000 0.104 0.000 1.399 114 F CB -1.001 38.044 39.000 0.075 0.000 1.067 114 F HN -0.226 8.046 8.300 -0.046 0.000 0.520 115 A N 0.265 123.237 122.820 0.252 0.000 2.848 115 A HA -0.378 nan 4.320 nan 0.000 0.181 115 A C 1.292 178.896 177.584 0.034 0.000 1.005 115 A CA 2.890 54.987 52.037 0.100 0.000 1.013 115 A CB -1.034 17.942 19.000 -0.041 0.000 0.808 115 A HN -0.418 7.827 8.150 0.160 0.000 0.570 116 A N -3.099 119.664 122.820 -0.095 0.000 2.225 116 A HA -0.127 nan 4.320 nan 0.000 0.215 116 A C 2.540 180.219 177.584 0.157 0.000 1.164 116 A CA 2.388 54.401 52.037 -0.041 0.000 0.710 116 A CB -0.906 18.064 19.000 -0.050 0.000 0.780 116 A HN -0.328 7.695 8.150 -0.078 0.080 0.473 117 V N 0.618 120.660 119.914 0.214 0.000 2.237 117 V HA -0.452 nan 4.120 nan 0.000 0.245 117 V C 0.986 177.270 176.094 0.317 0.000 1.046 117 V CA 4.937 67.376 62.300 0.231 0.000 1.007 117 V CB -0.886 31.069 31.823 0.221 0.000 0.638 117 V HN -0.432 7.847 8.190 0.204 0.033 0.445 118 Y N 0.416 120.888 120.300 0.287 0.000 2.102 118 Y HA -0.625 nan 4.550 nan 0.000 0.280 118 Y C 1.661 177.740 175.900 0.299 0.000 1.178 118 Y CA 4.097 62.381 58.100 0.307 0.000 1.146 118 Y CB -0.201 38.428 38.460 0.282 0.000 0.968 118 Y HN -0.707 7.892 8.280 0.533 0.000 0.504 119 H N -3.165 116.082 119.070 0.295 0.000 2.319 119 H HA -0.333 nan 4.556 nan 0.000 0.299 119 H C 3.162 178.511 175.328 0.035 0.000 1.092 119 H CA 3.756 59.869 56.048 0.109 0.000 1.302 119 H CB -0.275 29.616 29.762 0.215 0.000 1.373 119 H HN -0.528 8.267 8.280 0.883 0.014 0.497 120 E N -1.092 119.222 120.200 0.191 0.000 2.204 120 E HA -0.247 nan 4.350 nan 0.000 0.194 120 E C 2.654 179.334 176.600 0.134 0.000 0.989 120 E CA 2.434 58.913 56.400 0.131 0.000 0.824 120 E CB -0.336 29.435 29.700 0.119 0.000 0.756 120 E HN -0.462 8.032 8.360 0.224 0.000 0.477 121 E N -0.315 119.986 120.200 0.168 0.000 2.409 121 E HA -0.195 nan 4.350 nan 0.000 0.198 121 E C 1.842 178.610 176.600 0.280 0.000 1.024 121 E CA 2.044 58.587 56.400 0.239 0.000 0.861 121 E CB -0.283 29.611 29.700 0.324 0.000 0.788 121 E HN 0.118 8.376 8.360 0.185 0.213 0.521 122 M N -1.412 118.262 119.600 0.123 0.000 2.254 122 M HA -0.146 nan 4.480 nan 0.000 0.265 122 M C 1.641 178.042 176.300 0.168 0.000 1.066 122 M CA 1.490 56.881 55.300 0.152 0.000 1.123 122 M CB -0.954 31.617 32.600 -0.049 0.000 1.388 122 M HN -0.255 7.887 8.290 0.018 0.159 0.425 123 A N -2.147 120.733 122.820 0.101 0.000 2.119 123 A HA -0.216 nan 4.320 nan 0.000 0.217 123 A C 1.626 179.250 177.584 0.067 0.000 1.153 123 A CA 2.886 54.961 52.037 0.063 0.000 0.692 123 A CB -0.953 18.073 19.000 0.044 0.000 0.799 123 A HN -0.246 7.950 8.150 0.089 0.007 0.458 124 K N -0.950 119.534 120.400 0.140 0.000 2.116 124 K HA -0.205 nan 4.320 nan 0.000 0.203 124 K C 1.743 178.379 176.600 0.061 0.000 1.052 124 K CA 2.857 59.217 56.287 0.121 0.000 0.952 124 K CB 0.181 32.808 32.500 0.213 0.000 0.729 124 K HN -0.533 7.692 8.250 0.198 0.144 0.446 125 F N 0.958 120.894 119.950 -0.024 0.000 2.163 125 F HA -0.254 nan 4.527 nan 0.000 0.297 125 F C 0.949 176.684 175.800 -0.110 0.000 1.094 125 F CA 3.227 61.105 58.000 -0.203 0.000 1.290 125 F CB 0.490 39.331 39.000 -0.264 0.000 1.017 125 F HN -0.105 8.343 8.300 0.378 0.079 0.483 126 D N -2.481 117.895 120.400 -0.040 0.000 2.363 126 D HA -0.123 nan 4.640 nan 0.000 0.226 126 D C 1.475 177.652 176.300 -0.205 0.000 1.020 126 D CA 2.241 56.188 54.000 -0.089 0.000 0.892 126 D CB -0.763 40.088 40.800 0.085 0.000 0.900 126 D HN 0.348 8.623 8.370 0.145 0.182 0.531 127 D N -0.026 120.227 120.400 -0.244 0.000 2.394 127 D HA 0.099 nan 4.640 nan 0.000 0.237 127 D C 1.511 177.569 176.300 -0.403 0.000 1.028 127 D CA 2.351 56.186 54.000 -0.274 0.000 0.937 127 D CB 0.628 41.343 40.800 -0.142 0.000 1.072 127 D HN -0.133 7.904 8.370 -0.184 0.223 0.457 128 R N 0.301 120.425 120.500 -0.626 0.000 2.119 128 R HA -0.353 nan 4.340 nan 0.000 0.246 128 R C 2.768 178.719 176.300 -0.580 0.000 1.146 128 R CA 3.165 58.719 56.100 -0.910 0.000 0.962 128 R CB 0.074 29.186 30.300 -1.980 0.000 0.863 128 R HN -0.684 7.191 8.270 -0.658 0.000 0.442 129 V N -0.771 118.906 119.914 -0.396 0.000 2.250 129 V HA -0.356 nan 4.120 nan 0.000 0.253 129 V C 2.291 178.300 176.094 -0.142 0.000 1.065 129 V CA 3.672 65.891 62.300 -0.135 0.000 1.039 129 V CB -0.480 31.177 31.823 -0.277 0.000 0.647 129 V HN 0.039 7.822 8.190 -0.679 0.000 0.446 130 L N -3.189 117.875 121.223 -0.266 0.000 2.209 130 L HA -0.093 nan 4.340 nan 0.000 0.207 130 L C 0.518 177.244 176.870 -0.239 0.000 1.094 130 L CA 1.848 56.510 54.840 -0.296 0.000 0.790 130 L CB 0.899 42.679 42.059 -0.465 0.000 0.932 130 L HN -0.457 7.438 8.230 -0.350 0.124 0.447 131 H N -0.222 118.782 119.070 -0.110 0.000 2.541 131 H HA 0.226 nan 4.556 nan 0.000 0.246 131 H C -1.927 173.333 175.328 -0.114 0.000 1.341 131 H CA -1.152 54.840 56.048 -0.093 0.000 1.469 131 H CB 0.484 30.191 29.762 -0.092 0.000 1.472 131 H HN -0.192 7.844 8.280 -0.249 0.094 0.503 132 D N 2.152 122.573 120.400 0.035 0.000 3.018 132 D HA -0.100 nan 4.640 nan 0.000 0.118 132 D C -0.434 175.896 176.300 0.049 0.000 0.909 132 D CA 0.024 54.036 54.000 0.020 0.000 1.752 132 D CB 0.543 41.325 40.800 -0.030 0.000 1.961 132 D HN -0.426 7.968 8.370 0.040 0.000 0.856 133 D N 5.628 126.051 120.400 0.039 0.000 2.126 133 D HA -0.350 nan 4.640 nan 0.000 0.190 133 D C 1.312 177.626 176.300 0.024 0.000 1.001 133 D CA 4.130 58.148 54.000 0.030 0.000 0.841 133 D CB 0.009 40.822 40.800 0.022 0.000 0.949 133 D HN 0.454 8.844 8.370 0.034 0.000 0.446 134 A N -1.182 121.656 122.820 0.030 0.000 1.903 134 A HA -0.307 nan 4.320 nan 0.000 0.219 134 A C 1.910 179.503 177.584 0.015 0.000 1.191 134 A CA 2.756 54.804 52.037 0.017 0.000 0.638 134 A CB -0.661 18.365 19.000 0.044 0.000 0.823 134 A HN -0.102 8.067 8.150 0.033 0.000 0.451 135 F N 0.024 119.897 119.950 -0.128 0.000 2.075 135 F HA -0.459 nan 4.527 nan 0.000 0.297 135 F C 1.264 176.917 175.800 -0.245 0.000 1.113 135 F CA 2.848 60.732 58.000 -0.194 0.000 1.218 135 F CB 0.131 39.020 39.000 -0.185 0.000 0.984 135 F HN -0.404 8.103 8.300 0.200 -0.086 0.472 136 A N -2.011 120.853 122.820 0.074 0.000 1.986 136 A HA -0.432 nan 4.320 nan 0.000 0.220 136 A C 2.096 179.631 177.584 -0.081 0.000 1.171 136 A CA 2.758 54.786 52.037 -0.015 0.000 0.640 136 A CB -1.216 17.797 19.000 0.022 0.000 0.811 136 A HN 0.309 8.553 8.150 0.157 0.000 0.451 137 A N -1.928 120.830 122.820 -0.104 0.000 1.851 137 A HA -0.254 nan 4.320 nan 0.000 0.216 137 A C 0.781 178.247 177.584 -0.197 0.000 1.195 137 A CA 2.669 54.632 52.037 -0.124 0.000 0.622 137 A CB -0.636 18.293 19.000 -0.119 0.000 0.831 137 A HN -0.077 7.914 8.150 -0.069 0.118 0.444 138 K N -3.092 117.092 120.400 -0.361 0.000 2.107 138 K HA -0.005 nan 4.320 nan 0.000 0.211 138 K C 2.487 178.759 176.600 -0.547 0.000 1.024 138 K CA 1.860 57.832 56.287 -0.525 0.000 0.953 138 K CB 1.032 33.056 32.500 -0.792 0.000 0.831 138 K HN -0.512 7.404 8.250 -0.394 0.098 0.454 139 Y N -4.924 115.120 120.300 -0.427 0.000 2.529 139 Y HA -0.029 nan 4.550 nan 0.000 0.290 139 Y C 0.428 176.269 175.900 -0.098 0.000 1.177 139 Y CA -0.385 57.523 58.100 -0.319 0.000 1.305 139 Y CB 0.018 38.162 38.460 -0.526 0.000 1.047 139 Y HN -0.210 7.328 8.280 -1.237 0.000 0.522 140 G N -3.382 105.378 108.800 -0.067 0.000 3.523 140 G HA2 -0.015 nan 3.960 nan 0.000 0.270 140 G HA3 -0.015 nan 3.960 nan 0.000 0.270 140 G C -2.225 172.749 174.900 0.123 0.000 1.134 140 G CA -0.810 44.334 45.100 0.074 0.000 0.825 140 G HN -0.715 7.412 8.290 -0.182 0.054 0.534 141 D N -0.278 120.169 120.400 0.078 0.000 2.469 141 D HA 0.345 nan 4.640 nan 0.000 0.251 141 D C -0.280 176.048 176.300 0.047 0.000 1.173 141 D CA -0.852 53.186 54.000 0.063 0.000 0.882 141 D CB 2.591 43.382 40.800 -0.015 0.000 1.129 141 D HN -0.721 7.607 8.370 0.047 0.070 0.549 142 L N 6.235 127.515 121.223 0.096 0.000 2.855 142 L HA -0.085 nan 4.340 nan 0.000 0.245 142 L C 0.481 177.311 176.870 -0.066 0.000 1.276 142 L CA -0.387 54.485 54.840 0.052 0.000 1.118 142 L CB -2.147 40.043 42.059 0.218 0.000 1.444 142 L HN 0.030 8.360 8.230 0.168 0.000 0.440 143 G N 0.201 108.938 108.800 -0.106 0.000 2.674 143 G HA2 -0.435 nan 3.960 nan 0.000 0.367 143 G HA3 -0.435 nan 3.960 nan 0.000 0.367 143 G C -0.456 174.319 174.900 -0.207 0.000 1.087 143 G CA 1.671 46.674 45.100 -0.161 0.000 0.898 143 G HN -0.073 8.080 8.290 -0.081 0.089 0.652 144 L N 2.805 123.893 121.223 -0.226 0.000 2.315 144 L HA 0.239 nan 4.340 nan 0.000 0.283 144 L C -0.229 176.508 176.870 -0.222 0.000 1.089 144 L CA -0.784 53.897 54.840 -0.264 0.000 0.833 144 L CB -0.788 41.096 42.059 -0.293 0.000 1.170 144 L HN -0.305 7.798 8.230 -0.212 0.000 0.442 145 V N -0.231 119.501 119.914 -0.303 0.000 3.181 145 V HA 0.461 nan 4.120 nan 0.000 0.308 145 V C 0.502 176.276 176.094 -0.532 0.000 1.214 145 V CA -2.269 59.837 62.300 -0.323 0.000 1.053 145 V CB 2.534 34.104 31.823 -0.421 0.000 1.069 145 V HN -0.222 7.764 8.190 -0.339 0.000 0.441 146 Y N 2.697 122.643 120.300 -0.589 0.000 2.136 146 Y HA -0.517 nan 4.550 nan 0.000 0.271 146 Y C 1.821 177.038 175.900 -1.138 0.000 1.252 146 Y CA 4.677 62.151 58.100 -1.043 0.000 1.117 146 Y CB -0.431 36.921 38.460 -1.845 0.000 0.932 146 Y HN 0.746 8.762 8.280 -0.440 0.000 0.512 147 G N -4.040 104.264 108.800 -0.827 0.000 2.480 147 G HA2 -0.462 nan 3.960 nan 0.000 0.216 147 G HA3 -0.462 nan 3.960 nan 0.000 0.216 147 G C 0.983 175.690 174.900 -0.322 0.000 1.200 147 G CA 2.178 46.928 45.100 -0.582 0.000 0.782 147 G HN 0.455 8.229 8.290 -0.832 0.017 0.554 148 S N 1.712 117.225 115.700 -0.313 0.000 2.461 148 S HA -0.251 nan 4.470 nan 0.000 0.228 148 S C 2.367 176.908 174.600 -0.098 0.000 1.005 148 S CA 2.524 60.618 58.200 -0.178 0.000 0.942 148 S CB -0.120 62.954 63.200 -0.209 0.000 0.776 148 S HN -0.165 7.909 8.310 -0.393 0.000 0.514 149 Q N 3.945 123.656 119.800 -0.148 0.000 1.990 149 Q HA -0.241 nan 4.340 nan 0.000 0.200 149 Q C 2.219 178.443 176.000 0.372 0.000 0.980 149 Q CA 3.243 59.045 55.803 -0.003 0.000 0.832 149 Q CB -0.031 28.637 28.738 -0.117 0.000 0.897 149 Q HN -0.231 7.848 8.270 -0.285 0.020 0.427 150 W N -3.783 117.578 121.300 0.100 0.000 2.374 150 W HA -0.186 nan 4.660 nan 0.000 0.288 150 W C 2.053 178.675 176.519 0.171 0.000 1.218 150 W CA 1.139 58.599 57.345 0.192 0.000 1.245 150 W CB -0.300 29.305 29.460 0.242 0.000 1.126 150 W HN 0.124 8.425 8.180 0.200 0.000 0.545 151 R N -5.457 115.242 120.500 0.331 0.000 2.287 151 R HA 0.182 nan 4.340 nan 0.000 0.197 151 R C -0.046 176.329 176.300 0.125 0.000 0.900 151 R CA 0.162 56.381 56.100 0.198 0.000 1.052 151 R CB 1.816 32.195 30.300 0.132 0.000 1.117 151 R HN -0.499 7.810 8.270 0.247 0.109 0.568 152 A N -1.131 121.756 122.820 0.112 0.000 3.317 152 A HA 0.228 nan 4.320 nan 0.000 0.307 152 A C -1.643 176.008 177.584 0.113 0.000 1.003 152 A CA -0.952 51.135 52.037 0.084 0.000 0.882 152 A CB 0.589 19.592 19.000 0.004 0.000 1.136 152 A HN 0.113 8.214 8.150 0.118 0.120 0.488 153 W N 3.512 124.830 121.300 0.030 0.000 2.591 153 W HA -0.198 nan 4.660 nan 0.000 0.330 153 W C -1.348 175.174 176.519 0.005 0.000 1.435 153 W CA 0.541 57.904 57.345 0.031 0.000 1.350 153 W CB 0.156 29.616 29.460 0.001 0.000 1.434 153 W HN 0.054 8.451 8.180 0.363 0.000 0.553 154 H N 3.947 122.916 119.070 -0.167 0.000 3.253 154 H HA -0.046 nan 4.556 nan 0.000 0.250 154 H C -0.803 174.573 175.328 0.080 0.000 1.051 154 H CA -0.904 55.101 56.048 -0.072 0.000 1.458 154 H CB -1.316 28.345 29.762 -0.169 0.000 1.549 154 H HN -0.144 8.087 8.280 -0.081 0.000 0.506 155 T N 6.816 121.374 114.554 0.007 0.000 2.788 155 T HA 0.036 nan 4.350 nan 0.000 0.287 155 T C 1.319 175.991 174.700 -0.047 0.000 1.007 155 T CA 0.047 62.170 62.100 0.039 0.000 1.005 155 T CB 0.494 69.404 68.868 0.071 0.000 1.012 155 T HN 0.300 8.463 8.240 0.060 0.113 0.530 156 S N 1.764 117.449 115.700 -0.025 0.000 2.345 156 S HA -0.154 nan 4.470 nan 0.000 0.219 156 S C 1.081 175.673 174.600 -0.012 0.000 1.031 156 S CA 2.489 60.671 58.200 -0.030 0.000 0.984 156 S CB 0.064 63.256 63.200 -0.013 0.000 0.874 156 S HN 0.192 8.500 8.310 -0.002 0.000 0.451 157 K N 3.680 124.077 120.400 -0.006 0.000 2.502 157 K HA -0.020 nan 4.320 nan 0.000 0.244 157 K C -0.815 175.786 176.600 0.002 0.000 1.249 157 K CA -0.596 55.690 56.287 -0.001 0.000 1.193 157 K CB -1.586 30.912 32.500 -0.003 0.000 1.674 157 K HN -0.124 8.122 8.250 -0.006 0.000 0.302 158 G N 2.954 111.757 108.800 0.005 0.000 2.296 158 G HA2 -0.458 nan 3.960 nan 0.000 0.263 158 G HA3 -0.458 nan 3.960 nan 0.000 0.263 158 G C -1.141 173.766 174.900 0.012 0.000 0.887 158 G CA 0.637 45.743 45.100 0.010 0.000 1.318 158 G HN -0.117 8.096 8.290 0.004 0.079 0.403 159 D N -0.634 119.778 120.400 0.020 0.000 3.242 159 D HA 0.089 nan 4.640 nan 0.000 0.357 159 D C -2.265 174.063 176.300 0.045 0.000 1.486 159 D CA -0.091 53.924 54.000 0.025 0.000 0.817 159 D CB 1.123 41.935 40.800 0.019 0.000 1.424 159 D HN -0.321 8.063 8.370 0.024 0.000 0.502 160 T N -0.187 114.399 114.554 0.054 0.000 3.012 160 T HA 0.469 nan 4.350 nan 0.000 0.330 160 T C -1.625 173.126 174.700 0.085 0.000 1.321 160 T CA 0.102 62.253 62.100 0.085 0.000 1.067 160 T CB 2.160 71.062 68.868 0.057 0.000 1.235 160 T HN -0.054 8.210 8.240 0.040 0.000 0.479 161 I N 3.540 124.193 120.570 0.138 0.000 2.569 161 I HA 0.218 nan 4.170 nan 0.000 0.296 161 I C -2.096 174.096 176.117 0.125 0.000 1.028 161 I CA -1.000 60.356 61.300 0.095 0.000 1.082 161 I CB 4.238 42.265 38.000 0.045 0.000 1.264 161 I HN 0.139 8.564 8.210 0.223 -0.082 0.429 162 D N 5.790 126.234 120.400 0.074 0.000 2.499 162 D HA 0.260 nan 4.640 nan 0.000 0.225 162 D C -0.002 176.353 176.300 0.093 0.000 1.124 162 D CA -1.704 52.349 54.000 0.088 0.000 0.938 162 D CB 0.492 41.313 40.800 0.036 0.000 1.014 162 D HN 0.060 8.568 8.370 0.042 -0.113 0.517 163 Q N 4.757 124.631 119.800 0.123 0.000 2.050 163 Q HA -0.364 nan 4.340 nan 0.000 0.202 163 Q C 1.991 178.055 176.000 0.107 0.000 0.980 163 Q CA 3.324 59.169 55.803 0.071 0.000 0.840 163 Q CB 0.150 28.916 28.738 0.047 0.000 0.898 163 Q HN 0.278 8.660 8.270 0.187 0.000 0.424 164 L N -0.689 120.646 121.223 0.187 0.000 1.955 164 L HA -0.461 nan 4.340 nan 0.000 0.213 164 L C 2.276 179.275 176.870 0.216 0.000 1.072 164 L CA 3.082 58.064 54.840 0.236 0.000 0.755 164 L CB -0.285 41.993 42.059 0.365 0.000 0.888 164 L HN -0.070 8.301 8.230 0.234 0.000 0.432 165 G N -2.531 106.422 108.800 0.255 0.000 2.421 165 G HA2 -0.467 nan 3.960 nan 0.000 0.216 165 G HA3 -0.467 nan 3.960 nan 0.000 0.216 165 G C 0.889 175.854 174.900 0.108 0.000 1.171 165 G CA 2.243 47.489 45.100 0.244 0.000 0.775 165 G HN 0.207 8.913 8.290 0.260 -0.261 0.543 166 D N 2.035 122.473 120.400 0.063 0.000 2.190 166 D HA -0.258 nan 4.640 nan 0.000 0.200 166 D C 2.671 178.968 176.300 -0.004 0.000 0.992 166 D CA 3.820 57.829 54.000 0.015 0.000 0.854 166 D CB -0.117 40.683 40.800 -0.001 0.000 0.936 166 D HN -0.287 8.125 8.370 0.069 0.000 0.462 167 V N 0.538 120.464 119.914 0.020 0.000 2.407 167 V HA -0.275 nan 4.120 nan 0.000 0.245 167 V C 1.868 177.929 176.094 -0.055 0.000 1.041 167 V CA 3.817 66.118 62.300 0.001 0.000 1.040 167 V CB -0.315 31.550 31.823 0.069 0.000 0.671 167 V HN -0.036 8.046 8.190 0.055 0.141 0.455 168 I N 0.250 120.790 120.570 -0.049 0.000 2.151 168 I HA -0.670 nan 4.170 nan 0.000 0.243 168 I C 1.779 177.857 176.117 -0.066 0.000 1.080 168 I CA 4.649 65.891 61.300 -0.097 0.000 1.339 168 I CB -0.289 37.703 38.000 -0.014 0.000 1.039 168 I HN 0.275 8.300 8.210 0.019 0.196 0.409 169 E N -1.998 118.187 120.200 -0.025 0.000 2.150 169 E HA -0.352 nan 4.350 nan 0.000 0.193 169 E C 2.923 179.483 176.600 -0.068 0.000 0.985 169 E CA 3.321 59.702 56.400 -0.032 0.000 0.814 169 E CB -0.694 28.997 29.700 -0.016 0.000 0.752 169 E HN 0.164 8.526 8.360 0.003 0.000 0.466 170 Q N -0.983 118.761 119.800 -0.093 0.000 2.230 170 Q HA -0.191 nan 4.340 nan 0.000 0.202 170 Q C 2.798 178.745 176.000 -0.088 0.000 0.963 170 Q CA 2.951 58.677 55.803 -0.128 0.000 0.866 170 Q CB 0.056 28.710 28.738 -0.139 0.000 0.931 170 Q HN -0.611 7.537 8.270 -0.079 0.075 0.452 171 I N -0.320 120.188 120.570 -0.104 0.000 2.546 171 I HA -0.376 nan 4.170 nan 0.000 0.255 171 I C 1.632 177.679 176.117 -0.116 0.000 1.163 171 I CA 3.114 64.338 61.300 -0.127 0.000 1.457 171 I CB -0.416 37.460 38.000 -0.207 0.000 1.092 171 I HN 0.238 8.160 8.210 -0.112 0.221 0.434 172 K N -1.723 118.623 120.400 -0.090 0.000 2.137 172 K HA -0.070 nan 4.320 nan 0.000 0.202 172 K C 1.685 178.257 176.600 -0.047 0.000 1.052 172 K CA 2.371 58.616 56.287 -0.071 0.000 0.961 172 K CB 0.434 32.902 32.500 -0.053 0.000 0.741 172 K HN 0.055 8.149 8.250 -0.086 0.104 0.452 173 T N -6.225 108.325 114.554 -0.007 0.000 3.040 173 T HA 0.075 nan 4.350 nan 0.000 0.252 173 T C 0.782 175.593 174.700 0.185 0.000 1.064 173 T CA 0.946 63.094 62.100 0.081 0.000 1.110 173 T CB 0.779 69.732 68.868 0.141 0.000 0.921 173 T HN -0.037 8.096 8.240 -0.027 0.090 0.480 174 H N 2.194 121.208 119.070 -0.092 0.000 2.569 174 H HA 0.544 nan 4.556 nan 0.000 0.247 174 H C -2.166 173.071 175.328 -0.152 0.000 1.346 174 H CA -3.917 52.075 56.048 -0.093 0.000 1.502 174 H CB -0.773 28.965 29.762 -0.041 0.000 1.512 174 H HN -0.365 7.969 8.280 0.091 0.000 0.502 175 P HA -0.230 nan 4.420 nan 0.000 0.216 175 P C 0.196 177.315 177.300 -0.301 0.000 1.150 175 P CA 1.744 64.617 63.100 -0.378 0.000 0.837 175 P CB 0.261 31.538 31.700 -0.705 0.000 0.786 176 Y N -6.414 113.869 120.300 -0.029 0.000 2.462 176 Y HA 0.040 nan 4.550 nan 0.000 0.293 176 Y C -0.308 175.594 175.900 0.002 0.000 1.195 176 Y CA -2.020 56.048 58.100 -0.053 0.000 1.276 176 Y CB -2.042 36.389 38.460 -0.050 0.000 1.082 176 Y HN -0.533 7.566 8.280 -0.302 0.000 0.514 177 S N 0.557 116.341 115.700 0.140 0.000 2.593 177 S HA -0.222 nan 4.470 nan 0.000 0.300 177 S C 0.597 175.276 174.600 0.132 0.000 1.267 177 S CA 0.451 58.726 58.200 0.124 0.000 1.065 177 S CB 0.698 63.949 63.200 0.085 0.000 0.807 177 S HN -0.857 7.409 8.310 0.082 0.093 0.499 178 R N 4.092 124.666 120.500 0.123 0.000 2.356 178 R HA 0.023 nan 4.340 nan 0.000 0.234 178 R C 0.023 176.385 176.300 0.104 0.000 0.929 178 R CA 0.459 56.641 56.100 0.136 0.000 1.084 178 R CB 0.122 30.488 30.300 0.111 0.000 1.105 178 R HN 0.370 8.705 8.270 0.107 0.000 0.515 179 R N -0.339 120.212 120.500 0.085 0.000 2.865 179 R HA 0.143 nan 4.340 nan 0.000 0.370 179 R C -1.151 175.180 176.300 0.053 0.000 1.168 179 R CA -0.515 55.614 56.100 0.048 0.000 1.058 179 R CB -0.199 30.118 30.300 0.028 0.000 1.419 179 R HN -0.634 7.569 8.270 0.095 0.123 0.580 180 L N 1.644 122.929 121.223 0.104 0.000 2.603 180 L HA 0.232 nan 4.340 nan 0.000 0.242 180 L C -1.965 175.006 176.870 0.169 0.000 1.169 180 L CA -0.940 53.999 54.840 0.166 0.000 1.029 180 L CB -0.372 41.843 42.059 0.259 0.000 1.361 180 L HN 0.214 8.518 8.230 0.123 0.000 0.439 181 I N 0.533 121.118 120.570 0.024 0.000 2.646 181 I HA 0.582 nan 4.170 nan 0.000 0.299 181 I C -1.125 174.860 176.117 -0.221 0.000 1.036 181 I CA -1.220 60.010 61.300 -0.116 0.000 1.074 181 I CB 3.520 41.453 38.000 -0.112 0.000 1.258 181 I HN -0.585 7.628 8.210 0.005 0.000 0.430 182 V N 5.593 125.202 119.914 -0.509 0.000 2.577 182 V HA 0.496 nan 4.120 nan 0.000 0.303 182 V C -1.996 173.827 176.094 -0.452 0.000 1.042 182 V CA -1.403 60.596 62.300 -0.502 0.000 0.872 182 V CB 2.275 33.637 31.823 -0.768 0.000 0.998 182 V HN 0.323 8.086 8.190 -0.711 0.000 0.423 183 S N 5.914 121.536 115.700 -0.131 0.000 2.621 183 S HA 0.773 nan 4.470 nan 0.000 0.302 183 S C -0.874 173.934 174.600 0.346 0.000 1.093 183 S CA -2.484 55.759 58.200 0.072 0.000 1.017 183 S CB 1.881 65.128 63.200 0.079 0.000 1.077 183 S HN 0.505 9.098 8.310 -0.086 -0.335 0.517 184 A N 0.854 123.941 122.820 0.444 0.000 2.551 184 A HA 0.402 nan 4.320 nan 0.000 0.252 184 A C -0.559 177.259 177.584 0.390 0.000 1.199 184 A CA -0.393 51.889 52.037 0.408 0.000 0.972 184 A CB 2.266 21.469 19.000 0.337 0.000 1.153 184 A HN 0.615 9.011 8.150 0.411 0.000 0.559 185 W N 1.318 122.782 121.300 0.273 0.000 2.298 185 W HA 0.103 nan 4.660 nan 0.000 0.327 185 W C -2.469 174.238 176.519 0.313 0.000 0.988 185 W CA -0.807 56.672 57.345 0.223 0.000 1.448 185 W CB -0.161 29.410 29.460 0.186 0.000 1.243 185 W HN -0.489 8.053 8.180 0.604 0.000 0.388 186 N N 8.558 127.311 118.700 0.088 0.000 2.457 186 N HA 0.235 nan 4.740 nan 0.000 0.250 186 N C -1.207 174.198 175.510 -0.175 0.000 0.982 186 N CA -3.086 50.041 53.050 0.128 0.000 0.941 186 N CB 1.639 40.092 38.487 -0.057 0.000 1.120 186 N HN -0.524 7.794 8.380 -0.104 0.000 0.505 187 P HA -0.294 nan 4.420 nan 0.000 0.217 187 P C 0.777 178.040 177.300 -0.061 0.000 1.162 187 P CA 2.451 65.528 63.100 -0.038 0.000 0.901 187 P CB 0.131 31.889 31.700 0.097 0.000 0.793 188 E N -3.838 116.358 120.200 -0.007 0.000 2.086 188 E HA -0.327 nan 4.350 nan 0.000 0.200 188 E C 1.198 177.761 176.600 -0.061 0.000 1.012 188 E CA 2.763 59.160 56.400 -0.004 0.000 0.812 188 E CB -0.345 29.388 29.700 0.055 0.000 0.743 188 E HN 0.308 8.694 8.360 0.044 0.000 0.453 189 D N -2.128 118.202 120.400 -0.116 0.000 2.137 189 D HA -0.051 nan 4.640 nan 0.000 0.202 189 D C 2.407 178.578 176.300 -0.215 0.000 0.970 189 D CA 2.272 56.160 54.000 -0.186 0.000 0.837 189 D CB 0.374 41.023 40.800 -0.251 0.000 0.981 189 D HN -0.660 7.617 8.370 -0.113 0.026 0.475 190 V N 0.214 119.950 119.914 -0.297 0.000 2.407 190 V HA -0.207 nan 4.120 nan 0.000 0.248 190 V C -1.110 174.881 176.094 -0.172 0.000 1.055 190 V CA 4.274 66.371 62.300 -0.338 0.000 1.049 190 V CB -2.737 28.693 31.823 -0.655 0.000 0.662 190 V HN -0.494 7.508 8.190 -0.312 0.000 0.455 191 P HA -0.210 nan 4.420 nan 0.000 0.222 191 P C 0.232 177.500 177.300 -0.053 0.000 1.159 191 P CA 1.723 64.792 63.100 -0.052 0.000 0.920 191 P CB -0.181 31.495 31.700 -0.040 0.000 0.793 192 T N -2.521 111.988 114.554 -0.076 0.000 3.042 192 T HA 0.241 nan 4.350 nan 0.000 0.356 192 T C -1.089 173.554 174.700 -0.094 0.000 1.233 192 T CA -1.153 60.903 62.100 -0.073 0.000 1.038 192 T CB -0.625 68.197 68.868 -0.076 0.000 1.089 192 T HN -0.353 7.829 8.240 -0.096 0.000 0.531 193 M N 4.304 123.864 119.600 -0.067 0.000 2.307 193 M HA 0.245 nan 4.480 nan 0.000 0.279 193 M C -0.989 175.313 176.300 0.002 0.000 1.080 193 M CA 0.764 56.026 55.300 -0.062 0.000 0.964 193 M CB 2.803 35.359 32.600 -0.073 0.000 1.825 193 M HN -0.087 8.179 8.290 -0.041 0.000 0.489 194 A N 6.101 128.912 122.820 -0.016 0.000 1.840 194 A HA -0.033 nan 4.320 nan 0.000 0.214 194 A C -0.822 176.958 177.584 0.327 0.000 1.198 194 A CA 1.517 53.613 52.037 0.099 0.000 0.608 194 A CB -0.125 18.782 19.000 -0.155 0.000 0.839 194 A HN 0.445 8.528 8.150 -0.111 0.000 0.443 195 L N -0.397 121.103 121.223 0.462 0.000 2.295 195 L HA 0.418 nan 4.340 nan 0.000 0.281 195 L C -2.659 174.385 176.870 0.290 0.000 1.018 195 L CA -2.842 52.276 54.840 0.463 0.000 0.841 195 L CB 0.919 43.364 42.059 0.643 0.000 1.218 195 L HN -0.227 8.224 8.230 0.368 0.000 0.424 196 P HA 0.294 nan 4.420 nan 0.000 0.276 196 P C -2.659 174.804 177.300 0.271 0.000 1.230 196 P CA -1.938 61.244 63.100 0.135 0.000 0.776 196 P CB -0.393 31.347 31.700 0.067 0.000 0.888 197 P HA 0.087 nan 4.420 nan 0.000 0.270 197 P C 0.585 178.129 177.300 0.406 0.000 1.242 197 P CA -0.426 62.877 63.100 0.339 0.000 0.768 197 P CB 0.489 32.300 31.700 0.185 0.000 0.820 198 C N 2.253 121.689 119.300 0.226 0.000 2.430 198 C HA -0.159 nan 4.460 nan 0.000 0.288 198 C C -0.000 175.047 174.990 0.096 0.000 1.448 198 C CA 1.759 60.818 59.018 0.070 0.000 1.784 198 C CB -1.109 26.547 27.740 -0.140 0.000 1.776 198 C HN 0.607 8.965 8.230 0.214 0.000 0.547 199 H N -2.344 117.038 119.070 0.520 0.000 2.791 199 H HA 0.167 nan 4.556 nan 0.000 0.272 199 H C 0.265 175.915 175.328 0.537 0.000 1.188 199 H CA -1.466 54.848 56.048 0.444 0.000 1.436 199 H CB -0.272 29.794 29.762 0.508 0.000 1.467 199 H HN -0.322 8.184 8.280 0.505 0.077 0.500 200 T N 6.512 121.354 114.554 0.480 0.000 2.732 200 T HA -0.158 nan 4.350 nan 0.000 0.261 200 T C -1.333 173.598 174.700 0.385 0.000 1.040 200 T CA 4.435 66.800 62.100 0.441 0.000 1.145 200 T CB 0.760 69.819 68.868 0.319 0.000 0.866 200 T HN 0.358 8.817 8.240 0.365 0.000 0.427 201 L N -2.397 119.009 121.223 0.305 0.000 2.568 201 L HA 0.729 nan 4.340 nan 0.000 0.257 201 L C -2.814 174.127 176.870 0.118 0.000 1.024 201 L CA -0.857 54.058 54.840 0.125 0.000 0.854 201 L CB 3.593 45.708 42.059 0.094 0.000 1.460 201 L HN -0.762 7.661 8.230 0.321 0.000 0.409 202 Y N -3.462 116.795 120.300 -0.072 0.000 2.638 202 Y HA 0.720 nan 4.550 nan 0.000 0.335 202 Y C -3.333 172.419 175.900 -0.247 0.000 1.155 202 Y CA -1.988 55.992 58.100 -0.199 0.000 1.046 202 Y CB 2.749 41.010 38.460 -0.332 0.000 1.303 202 Y HN 0.003 7.940 8.280 -0.572 0.000 0.460 203 Q N -1.478 118.295 119.800 -0.044 0.000 2.340 203 Q HA 0.594 nan 4.340 nan 0.000 0.276 203 Q C -1.831 174.116 176.000 -0.088 0.000 1.048 203 Q CA -1.663 54.089 55.803 -0.085 0.000 0.832 203 Q CB 4.966 33.694 28.738 -0.017 0.000 1.373 203 Q HN 0.233 8.487 8.270 -0.027 0.000 0.409 204 F N 3.911 123.969 119.950 0.181 0.000 2.378 204 F HA 0.533 nan 4.527 nan 0.000 0.325 204 F C -1.377 174.565 175.800 0.238 0.000 1.097 204 F CA -0.306 57.806 58.000 0.186 0.000 1.079 204 F CB 2.145 41.228 39.000 0.138 0.000 1.240 204 F HN 0.567 9.006 8.300 0.233 0.000 0.519 205 Y N 0.432 120.907 120.300 0.293 0.000 2.519 205 Y HA 0.320 nan 4.550 nan 0.000 0.336 205 Y C -3.106 172.894 175.900 0.167 0.000 1.089 205 Y CA -0.732 57.479 58.100 0.185 0.000 1.025 205 Y CB 4.203 42.743 38.460 0.134 0.000 1.318 205 Y HN -0.078 8.530 8.280 0.546 0.000 0.452 206 V N 4.411 124.159 119.914 -0.276 0.000 2.577 206 V HA 0.642 nan 4.120 nan 0.000 0.303 206 V C -2.929 172.943 176.094 -0.370 0.000 1.042 206 V CA -2.867 59.322 62.300 -0.185 0.000 0.872 206 V CB 2.444 34.203 31.823 -0.106 0.000 0.998 206 V HN 0.298 8.236 8.190 -0.419 0.000 0.423 207 N N 7.085 125.671 118.700 -0.190 0.000 2.258 207 N HA 0.309 nan 4.740 nan 0.000 0.299 207 N C -1.004 174.544 175.510 0.063 0.000 1.047 207 N CA -1.173 51.831 53.050 -0.075 0.000 0.814 207 N CB 3.138 41.716 38.487 0.151 0.000 1.413 207 N HN -0.162 8.199 8.380 -0.031 0.000 0.478 208 D N 2.230 122.683 120.400 0.089 0.000 4.216 208 D HA -0.421 nan 4.640 nan 0.000 0.187 208 D C 0.646 176.991 176.300 0.074 0.000 1.247 208 D CA 0.889 54.942 54.000 0.087 0.000 0.671 208 D CB -2.105 38.731 40.800 0.061 0.000 1.061 208 D HN 0.325 8.739 8.370 0.073 0.000 0.511 209 G N -1.407 107.433 108.800 0.067 0.000 2.561 209 G HA2 -0.351 nan 3.960 nan 0.000 0.203 209 G HA3 -0.351 nan 3.960 nan 0.000 0.203 209 G C -1.191 173.741 174.900 0.054 0.000 1.101 209 G CA -0.364 44.769 45.100 0.054 0.000 0.711 209 G HN -0.185 8.130 8.290 0.071 0.017 0.511 210 K N 1.995 122.438 120.400 0.072 0.000 2.130 210 K HA 0.587 nan 4.320 nan 0.000 0.268 210 K C -1.330 175.331 176.600 0.102 0.000 0.983 210 K CA -1.193 55.149 56.287 0.091 0.000 0.893 210 K CB 1.437 34.005 32.500 0.114 0.000 1.066 210 K HN -0.159 8.138 8.250 0.078 0.000 0.450 211 L N 4.186 125.474 121.223 0.108 0.000 2.268 211 L HA 0.227 nan 4.340 nan 0.000 0.289 211 L C -1.252 175.741 176.870 0.205 0.000 1.064 211 L CA -0.819 54.108 54.840 0.146 0.000 0.824 211 L CB 0.313 42.445 42.059 0.121 0.000 1.202 211 L HN 0.197 8.484 8.230 0.095 0.000 0.433 212 S N 5.554 121.426 115.700 0.286 0.000 2.646 212 S HA 0.669 nan 4.470 nan 0.000 0.276 212 S C -2.036 172.731 174.600 0.278 0.000 1.222 212 S CA -0.189 58.172 58.200 0.269 0.000 1.014 212 S CB 1.792 65.168 63.200 0.294 0.000 0.991 212 S HN 0.452 8.962 8.310 0.334 0.000 0.533 213 L N -0.154 121.187 121.223 0.196 0.000 2.371 213 L HA 0.717 nan 4.340 nan 0.000 0.262 213 L C -2.553 174.341 176.870 0.040 0.000 1.006 213 L CA -0.905 53.994 54.840 0.097 0.000 0.818 213 L CB 4.363 46.482 42.059 0.099 0.000 1.354 213 L HN 0.609 8.955 8.230 0.193 0.000 0.415 214 Q N 1.582 121.349 119.800 -0.055 0.000 2.375 214 Q HA 0.812 nan 4.340 nan 0.000 0.271 214 Q C -2.370 173.555 176.000 -0.124 0.000 1.074 214 Q CA -1.645 54.081 55.803 -0.128 0.000 0.808 214 Q CB 4.320 32.989 28.738 -0.115 0.000 1.327 214 Q HN 0.378 8.601 8.270 -0.080 0.000 0.441 215 L N 4.450 125.536 121.223 -0.228 0.000 2.322 215 L HA 0.610 nan 4.340 nan 0.000 0.281 215 L C -2.329 174.459 176.870 -0.138 0.000 1.014 215 L CA -1.175 53.529 54.840 -0.228 0.000 0.815 215 L CB 3.549 45.331 42.059 -0.462 0.000 1.247 215 L HN 0.680 8.712 8.230 -0.329 0.000 0.421 216 Y N 7.262 127.508 120.300 -0.090 0.000 2.491 216 Y HA 0.264 nan 4.550 nan 0.000 0.334 216 Y C -2.738 173.183 175.900 0.034 0.000 0.969 216 Y CA -1.598 56.469 58.100 -0.056 0.000 1.241 216 Y CB 1.171 39.600 38.460 -0.052 0.000 1.105 216 Y HN 0.785 9.124 8.280 0.099 0.000 0.503 217 Q N 7.659 127.142 119.800 -0.528 0.000 2.333 217 Q HA 0.492 nan 4.340 nan 0.000 0.265 217 Q C -0.352 175.502 176.000 -0.242 0.000 0.989 217 Q CA -2.303 53.420 55.803 -0.134 0.000 0.842 217 Q CB 2.830 31.606 28.738 0.063 0.000 1.262 217 Q HN 0.996 8.679 8.270 -0.809 0.102 0.451 218 R N 6.461 126.918 120.500 -0.073 0.000 2.112 218 R HA 0.032 nan 4.340 nan 0.000 0.216 218 R C 0.130 176.538 176.300 0.180 0.000 1.080 218 R CA 1.081 57.194 56.100 0.022 0.000 0.996 218 R CB 0.884 31.241 30.300 0.095 0.000 0.902 218 R HN 0.174 8.475 8.270 0.053 0.000 0.449 219 S N -1.098 114.741 115.700 0.232 0.000 2.707 219 S HA 0.346 nan 4.470 nan 0.000 0.312 219 S C -1.574 173.233 174.600 0.345 0.000 1.116 219 S CA -1.138 57.249 58.200 0.312 0.000 1.078 219 S CB 0.890 64.255 63.200 0.274 0.000 0.997 219 S HN -0.738 7.699 8.310 0.212 0.000 0.477 220 A N 7.854 130.892 122.820 0.363 0.000 2.332 220 A HA 0.340 nan 4.320 nan 0.000 0.300 220 A C -2.670 174.885 177.584 -0.049 0.000 1.153 220 A CA -1.011 51.198 52.037 0.287 0.000 0.764 220 A CB 3.036 22.326 19.000 0.483 0.000 1.174 220 A HN 0.245 8.643 8.150 0.413 0.000 0.467 221 D N 4.915 125.311 120.400 -0.007 0.000 2.380 221 D HA 0.264 nan 4.640 nan 0.000 0.230 221 D C 1.044 177.404 176.300 0.101 0.000 1.154 221 D CA -2.111 51.817 54.000 -0.119 0.000 0.859 221 D CB 0.201 41.073 40.800 0.120 0.000 1.045 221 D HN 0.326 8.790 8.370 0.158 0.000 0.495 222 I N 5.986 126.589 120.570 0.055 0.000 2.454 222 I HA -0.402 nan 4.170 nan 0.000 0.254 222 I C 1.137 177.480 176.117 0.376 0.000 1.156 222 I CA 2.311 63.702 61.300 0.152 0.000 1.433 222 I CB -1.116 36.886 38.000 0.004 0.000 1.082 222 I HN -0.191 7.957 8.210 -0.103 0.000 0.432 223 F N 0.089 120.195 119.950 0.261 0.000 2.188 223 F HA -0.156 nan 4.527 nan 0.000 0.289 223 F C 0.875 176.795 175.800 0.200 0.000 1.082 223 F CA 4.342 62.508 58.000 0.276 0.000 1.282 223 F CB 0.923 40.059 39.000 0.225 0.000 1.060 223 F HN -0.693 8.091 8.300 0.525 -0.169 0.493 224 L N -3.781 117.596 121.223 0.256 0.000 2.529 224 L HA -0.014 nan 4.340 nan 0.000 0.223 224 L C 1.002 177.858 176.870 -0.023 0.000 1.113 224 L CA 0.522 55.398 54.840 0.060 0.000 0.861 224 L CB 0.364 42.443 42.059 0.033 0.000 1.012 224 L HN -0.703 7.924 8.230 0.359 -0.181 0.461 225 G N -2.644 106.202 108.800 0.078 0.000 2.831 225 G HA2 0.207 nan 3.960 nan 0.000 0.200 225 G HA3 0.207 nan 3.960 nan 0.000 0.200 225 G C 0.220 175.265 174.900 0.242 0.000 1.130 225 G CA 0.778 45.915 45.100 0.061 0.000 0.678 225 G HN -0.204 8.186 8.290 0.167 0.000 0.795 226 V N 2.936 123.053 119.914 0.339 0.000 2.324 226 V HA -0.326 nan 4.120 nan 0.000 0.250 226 V C -0.742 175.597 176.094 0.409 0.000 1.060 226 V CA 5.831 68.421 62.300 0.484 0.000 1.042 226 V CB -2.477 29.687 31.823 0.569 0.000 0.650 226 V HN 0.397 8.659 8.190 0.304 0.110 0.450 227 P HA -0.262 nan 4.420 nan 0.000 0.216 227 P C 1.709 179.102 177.300 0.154 0.000 1.154 227 P CA 3.030 66.119 63.100 -0.018 0.000 0.865 227 P CB -0.381 31.231 31.700 -0.146 0.000 0.789 228 F N -4.024 115.944 119.950 0.030 0.000 2.113 228 F HA -0.315 nan 4.527 nan 0.000 0.297 228 F C 1.835 177.688 175.800 0.088 0.000 1.103 228 F CA 3.560 61.589 58.000 0.048 0.000 1.248 228 F CB -0.697 38.339 39.000 0.060 0.000 0.999 228 F HN -0.579 8.062 8.300 0.568 0.000 0.475 229 N N -0.052 118.897 118.700 0.416 0.000 2.289 229 N HA -0.295 nan 4.740 nan 0.000 0.184 229 N C 2.269 177.970 175.510 0.318 0.000 1.016 229 N CA 2.845 56.127 53.050 0.386 0.000 0.872 229 N CB -0.123 38.654 38.487 0.484 0.000 0.973 229 N HN -0.674 7.871 8.380 0.450 0.105 0.433 230 I N -0.669 120.092 120.570 0.319 0.000 2.202 230 I HA -0.411 nan 4.170 nan 0.000 0.242 230 I C 1.158 177.108 176.117 -0.279 0.000 1.091 230 I CA 4.244 65.645 61.300 0.168 0.000 1.368 230 I CB -0.268 37.859 38.000 0.211 0.000 1.058 230 I HN -0.330 8.071 8.210 0.366 0.029 0.410 231 A N -0.487 122.245 122.820 -0.147 0.000 1.897 231 A HA -0.138 nan 4.320 nan 0.000 0.215 231 A C 1.776 179.350 177.584 -0.017 0.000 1.181 231 A CA 3.356 55.346 52.037 -0.078 0.000 0.620 231 A CB -0.872 18.226 19.000 0.164 0.000 0.821 231 A HN -0.481 7.580 8.150 -0.022 0.076 0.443 232 S N -1.433 114.206 115.700 -0.102 0.000 2.515 232 S HA -0.209 nan 4.470 nan 0.000 0.231 232 S C 1.720 176.010 174.600 -0.518 0.000 0.987 232 S CA 3.199 61.240 58.200 -0.264 0.000 0.936 232 S CB -0.141 62.877 63.200 -0.304 0.000 0.766 232 S HN 0.331 8.523 8.310 -0.028 0.101 0.528 233 Y N 1.121 121.187 120.300 -0.390 0.000 2.462 233 Y HA 0.033 nan 4.550 nan 0.000 0.253 233 Y C 0.903 176.366 175.900 -0.729 0.000 1.095 233 Y CA 1.665 59.424 58.100 -0.570 0.000 1.283 233 Y CB 0.230 38.272 38.460 -0.698 0.000 1.138 233 Y HN -0.710 7.316 8.280 -0.359 0.038 0.522 234 A N 2.109 124.511 122.820 -0.697 0.000 1.933 234 A HA -0.296 nan 4.320 nan 0.000 0.218 234 A C 1.474 179.051 177.584 -0.012 0.000 1.175 234 A CA 3.280 55.034 52.037 -0.472 0.000 0.628 234 A CB -0.910 17.706 19.000 -0.640 0.000 0.814 234 A HN 0.464 8.172 8.150 -0.738 0.000 0.444 235 L N -1.580 119.754 121.223 0.184 0.000 1.989 235 L HA -0.315 nan 4.340 nan 0.000 0.211 235 L C 1.531 178.422 176.870 0.035 0.000 1.071 235 L CA 3.069 58.035 54.840 0.211 0.000 0.749 235 L CB -0.332 41.752 42.059 0.043 0.000 0.890 235 L HN -0.124 8.197 8.230 0.151 0.000 0.431 236 L N -2.868 118.308 121.223 -0.079 0.000 2.083 236 L HA -0.498 nan 4.340 nan 0.000 0.209 236 L C 1.696 178.576 176.870 0.017 0.000 1.083 236 L CA 3.941 58.749 54.840 -0.053 0.000 0.752 236 L CB -0.331 41.672 42.059 -0.094 0.000 0.899 236 L HN -0.655 7.479 8.230 -0.160 0.000 0.433 237 T N 1.316 115.861 114.554 -0.015 0.000 2.684 237 T HA -0.414 nan 4.350 nan 0.000 0.267 237 T C 2.217 176.903 174.700 -0.025 0.000 1.036 237 T CA 5.405 67.514 62.100 0.015 0.000 1.148 237 T CB -0.600 68.206 68.868 -0.103 0.000 0.863 237 T HN -0.178 7.903 8.240 -0.095 0.103 0.436 238 H N 2.405 121.496 119.070 0.036 0.000 2.261 238 H HA -0.281 nan 4.556 nan 0.000 0.301 238 H C 2.128 177.407 175.328 -0.081 0.000 1.067 238 H CA 3.534 59.585 56.048 0.005 0.000 1.297 238 H CB -0.002 29.767 29.762 0.011 0.000 1.377 238 H HN -0.310 7.840 8.280 -0.059 0.094 0.492 239 L N -1.753 119.437 121.223 -0.054 0.000 2.058 239 L HA -0.495 nan 4.340 nan 0.000 0.226 239 L C 2.681 179.435 176.870 -0.192 0.000 1.089 239 L CA 3.305 57.993 54.840 -0.253 0.000 0.799 239 L CB -1.576 40.310 42.059 -0.288 0.000 0.900 239 L HN 0.105 8.331 8.230 -0.007 0.000 0.442 240 V N -2.654 117.189 119.914 -0.118 0.000 2.379 240 V HA -0.387 nan 4.120 nan 0.000 0.245 240 V C 1.808 177.850 176.094 -0.086 0.000 1.044 240 V CA 4.158 66.365 62.300 -0.154 0.000 1.036 240 V CB -1.114 30.579 31.823 -0.216 0.000 0.664 240 V HN 0.341 8.388 8.190 -0.062 0.106 0.453 241 A N -0.124 122.693 122.820 -0.005 0.000 1.883 241 A HA -0.372 nan 4.320 nan 0.000 0.217 241 A C 1.775 179.418 177.584 0.098 0.000 1.186 241 A CA 3.346 55.409 52.037 0.044 0.000 0.624 241 A CB -0.726 18.330 19.000 0.092 0.000 0.822 241 A HN -0.096 7.977 8.150 0.015 0.086 0.444 242 H N -1.648 117.427 119.070 0.008 0.000 2.521 242 H HA -0.207 nan 4.556 nan 0.000 0.286 242 H C 1.747 177.102 175.328 0.045 0.000 1.034 242 H CA 2.544 58.615 56.048 0.038 0.000 1.278 242 H CB 0.154 29.932 29.762 0.026 0.000 1.386 242 H HN 0.107 8.492 8.280 0.175 0.000 0.567 243 E N -2.102 118.151 120.200 0.089 0.000 2.112 243 E HA -0.169 nan 4.350 nan 0.000 0.190 243 E C 0.827 177.431 176.600 0.008 0.000 0.979 243 E CA 2.030 58.462 56.400 0.053 0.000 0.814 243 E CB 0.916 30.579 29.700 -0.061 0.000 0.762 243 E HN -0.029 8.215 8.360 0.018 0.126 0.460 244 C N -3.670 115.615 119.300 -0.024 0.000 2.673 244 C HA 0.166 nan 4.460 nan 0.000 0.264 244 C C 0.492 175.456 174.990 -0.043 0.000 1.304 244 C CA 0.634 59.622 59.018 -0.051 0.000 1.727 244 C CB 0.820 28.511 27.740 -0.081 0.000 1.932 244 C HN -0.456 7.733 8.230 -0.020 0.028 0.563 245 G N 0.004 108.792 108.800 -0.020 0.000 2.303 245 G HA2 -0.316 nan 3.960 nan 0.000 0.260 245 G HA3 -0.316 nan 3.960 nan 0.000 0.260 245 G C -1.356 173.540 174.900 -0.007 0.000 1.106 245 G CA 0.322 45.407 45.100 -0.024 0.000 0.900 245 G HN -0.255 8.001 8.290 0.004 0.037 0.495 246 L N -2.614 118.620 121.223 0.018 0.000 2.309 246 L HA 0.595 nan 4.340 nan 0.000 0.261 246 L C -0.624 176.288 176.870 0.070 0.000 1.021 246 L CA -2.076 52.783 54.840 0.031 0.000 0.823 246 L CB 2.995 45.065 42.059 0.019 0.000 1.366 246 L HN -0.277 7.974 8.230 0.034 0.000 0.423 247 E N 0.048 120.291 120.200 0.070 0.000 2.280 247 E HA 0.211 nan 4.350 nan 0.000 0.261 247 E C -1.313 175.350 176.600 0.104 0.000 1.088 247 E CA -0.857 55.599 56.400 0.094 0.000 0.915 247 E CB 2.616 32.364 29.700 0.081 0.000 1.141 247 E HN 0.016 8.409 8.360 0.055 0.000 0.433 248 V N -0.659 119.328 119.914 0.122 0.000 2.975 248 V HA 0.531 nan 4.120 nan 0.000 0.318 248 V C -1.079 175.077 176.094 0.103 0.000 1.077 248 V CA -1.814 60.547 62.300 0.101 0.000 1.000 248 V CB 1.790 33.675 31.823 0.103 0.000 1.066 248 V HN 0.120 8.393 8.190 0.138 0.000 0.452 249 G N 1.756 110.616 108.800 0.100 0.000 3.341 249 G HA2 0.529 nan 3.960 nan 0.000 0.186 249 G HA3 0.529 nan 3.960 nan 0.000 0.186 249 G C -1.995 172.977 174.900 0.119 0.000 1.430 249 G CA 0.118 45.288 45.100 0.116 0.000 0.961 249 G HN -0.322 8.018 8.290 0.084 0.000 0.767 250 E N 0.425 120.707 120.200 0.136 0.000 2.221 250 E HA 0.792 nan 4.350 nan 0.000 0.268 250 E C -1.975 174.747 176.600 0.204 0.000 0.933 250 E CA -1.812 54.680 56.400 0.154 0.000 0.809 250 E CB 3.710 33.473 29.700 0.105 0.000 1.190 250 E HN -0.539 7.909 8.360 0.147 0.000 0.406 251 F N 3.668 123.660 119.950 0.069 0.000 2.402 251 F HA 0.536 nan 4.527 nan 0.000 0.355 251 F C -2.143 173.713 175.800 0.093 0.000 1.123 251 F CA -2.351 55.687 58.000 0.062 0.000 1.021 251 F CB 1.829 40.877 39.000 0.079 0.000 1.160 251 F HN 0.640 9.157 8.300 0.360 0.000 0.451 252 I N 8.061 128.372 120.570 -0.432 0.000 2.304 252 I HA 0.349 nan 4.170 nan 0.000 0.291 252 I C -1.926 173.697 176.117 -0.823 0.000 1.018 252 I CA -1.494 59.502 61.300 -0.507 0.000 1.260 252 I CB -0.845 36.991 38.000 -0.275 0.000 1.390 252 I HN 0.947 9.034 8.210 -0.205 0.000 0.475 253 H N 9.278 127.817 119.070 -0.885 0.000 2.581 253 H HA 0.331 nan 4.556 nan 0.000 0.308 253 H C -1.177 173.715 175.328 -0.726 0.000 1.040 253 H CA -2.025 53.512 56.048 -0.851 0.000 1.231 253 H CB 2.198 31.523 29.762 -0.728 0.000 1.396 253 H HN 0.913 8.855 8.280 -0.564 0.000 0.467 254 T N 9.104 123.408 114.554 -0.417 0.000 2.779 254 T HA 0.441 nan 4.350 nan 0.000 0.280 254 T C -1.499 172.877 174.700 -0.540 0.000 0.987 254 T CA -0.324 61.562 62.100 -0.356 0.000 0.966 254 T CB 1.059 69.854 68.868 -0.122 0.000 0.933 254 T HN 0.754 8.788 8.240 -0.343 0.000 0.442 255 F N 5.167 125.001 119.950 -0.193 0.000 2.422 255 F HA 0.582 nan 4.527 nan 0.000 0.333 255 F C -0.041 175.575 175.800 -0.307 0.000 1.095 255 F CA -1.698 56.166 58.000 -0.227 0.000 1.038 255 F CB 1.566 40.510 39.000 -0.093 0.000 1.156 255 F HN 0.909 9.162 8.300 0.097 0.106 0.483 256 G N 1.371 110.088 108.800 -0.137 0.000 3.078 256 G HA2 -0.152 nan 3.960 nan 0.000 0.163 256 G HA3 -0.152 nan 3.960 nan 0.000 0.163 256 G C -1.114 173.873 174.900 0.146 0.000 1.894 256 G CA -0.493 44.554 45.100 -0.088 0.000 0.951 256 G HN 0.693 8.714 8.290 -0.254 0.116 0.446 257 D N 1.791 122.407 120.400 0.359 0.000 2.342 257 D HA -0.071 nan 4.640 nan 0.000 0.260 257 D C -1.719 174.734 176.300 0.254 0.000 1.278 257 D CA -0.251 53.949 54.000 0.333 0.000 0.910 257 D CB 0.517 41.476 40.800 0.266 0.000 1.079 257 D HN -0.278 8.300 8.370 0.347 0.000 0.496 258 A N 5.845 128.718 122.820 0.088 0.000 2.249 258 A HA 0.582 nan 4.320 nan 0.000 0.314 258 A C -1.813 175.770 177.584 -0.001 0.000 1.290 258 A CA -1.192 50.786 52.037 -0.099 0.000 0.893 258 A CB 1.167 19.808 19.000 -0.598 0.000 1.165 258 A HN -0.123 8.054 8.150 0.046 0.000 0.530 259 H N 1.963 121.012 119.070 -0.034 0.000 2.538 259 H HA 0.767 nan 4.556 nan 0.000 0.353 259 H C -2.139 173.192 175.328 0.005 0.000 1.109 259 H CA -2.804 53.224 56.048 -0.033 0.000 1.192 259 H CB 2.596 32.308 29.762 -0.084 0.000 1.555 259 H HN 0.801 8.963 8.280 -0.197 0.000 0.518 260 L N 1.913 123.204 121.223 0.114 0.000 2.439 260 L HA 0.225 nan 4.340 nan 0.000 0.261 260 L C -1.756 175.149 176.870 0.059 0.000 1.153 260 L CA -1.956 52.968 54.840 0.139 0.000 0.808 260 L CB 1.679 43.837 42.059 0.166 0.000 1.126 260 L HN 0.405 8.648 8.230 0.160 0.083 0.460 261 Y N 1.256 121.513 120.300 -0.070 0.000 2.374 261 Y HA 0.170 nan 4.550 nan 0.000 0.322 261 Y C 1.486 177.271 175.900 -0.191 0.000 1.275 261 Y CA 0.762 58.722 58.100 -0.234 0.000 1.307 261 Y CB 1.216 39.261 38.460 -0.692 0.000 1.282 261 Y HN -0.107 8.285 8.280 0.187 0.000 0.509 262 V N 1.168 121.075 119.914 -0.012 0.000 2.488 262 V HA -0.342 nan 4.120 nan 0.000 0.246 262 V C 0.270 176.355 176.094 -0.015 0.000 1.046 262 V CA 3.236 65.531 62.300 -0.009 0.000 1.053 262 V CB -0.225 31.522 31.823 -0.127 0.000 0.679 262 V HN -0.131 8.053 8.190 -0.011 0.000 0.458 263 N N -3.233 115.451 118.700 -0.027 0.000 2.410 263 N HA -0.048 nan 4.740 nan 0.000 0.231 263 N C -0.531 175.017 175.510 0.063 0.000 1.172 263 N CA 0.291 53.343 53.050 0.003 0.000 0.849 263 N CB -2.072 36.434 38.487 0.033 0.000 1.116 263 N HN 0.251 8.627 8.380 -0.007 0.000 0.485 264 H N -2.995 116.076 119.070 0.002 0.000 2.885 264 H HA 0.147 nan 4.556 nan 0.000 0.254 264 H C -0.289 174.906 175.328 -0.223 0.000 1.185 264 H CA -1.239 54.706 56.048 -0.171 0.000 1.029 264 H CB 0.789 30.442 29.762 -0.180 0.000 1.743 264 H HN -0.374 7.709 8.280 -0.054 0.164 0.632 265 L N 1.186 122.386 121.223 -0.038 0.000 1.993 265 L HA -0.349 nan 4.340 nan 0.000 0.206 265 L C 1.081 177.899 176.870 -0.087 0.000 1.074 265 L CA 3.619 58.422 54.840 -0.061 0.000 0.746 265 L CB -0.356 41.665 42.059 -0.064 0.000 0.896 265 L HN -0.897 7.321 8.230 -0.020 0.000 0.435 266 D N -2.122 118.232 120.400 -0.076 0.000 2.191 266 D HA -0.459 nan 4.640 nan 0.000 0.195 266 D C 2.347 178.594 176.300 -0.089 0.000 1.003 266 D CA 3.959 57.917 54.000 -0.068 0.000 0.867 266 D CB -0.704 40.065 40.800 -0.052 0.000 0.926 266 D HN 0.508 8.841 8.370 -0.061 0.000 0.450 267 Q N -1.445 118.250 119.800 -0.175 0.000 2.033 267 Q HA -0.212 nan 4.340 nan 0.000 0.196 267 Q C 2.268 178.164 176.000 -0.173 0.000 0.970 267 Q CA 3.106 58.761 55.803 -0.246 0.000 0.828 267 Q CB -0.272 28.110 28.738 -0.593 0.000 0.895 267 Q HN -0.371 7.738 8.270 -0.205 0.038 0.440 268 I N 0.487 120.906 120.570 -0.251 0.000 2.335 268 I HA -0.502 nan 4.170 nan 0.000 0.251 268 I C 1.211 177.402 176.117 0.124 0.000 1.129 268 I CA 2.266 63.662 61.300 0.161 0.000 1.402 268 I CB -0.154 37.947 38.000 0.168 0.000 1.069 268 I HN -0.251 7.730 8.210 -0.381 0.000 0.424 269 K N -1.863 118.549 120.400 0.019 0.000 2.025 269 K HA -0.360 nan 4.320 nan 0.000 0.207 269 K C 2.658 179.273 176.600 0.025 0.000 1.049 269 K CA 3.398 59.689 56.287 0.006 0.000 0.933 269 K CB -0.428 32.057 32.500 -0.025 0.000 0.714 269 K HN -0.260 7.950 8.250 -0.032 0.020 0.438 270 E N 0.679 120.894 120.200 0.024 0.000 2.049 270 E HA -0.430 nan 4.350 nan 0.000 0.198 270 E C 1.886 178.518 176.600 0.052 0.000 1.007 270 E CA 3.077 59.498 56.400 0.034 0.000 0.809 270 E CB -0.214 29.510 29.700 0.041 0.000 0.749 270 E HN -0.199 7.979 8.360 0.000 0.182 0.450 271 Q N -1.028 118.846 119.800 0.124 0.000 2.173 271 Q HA -0.272 nan 4.340 nan 0.000 0.208 271 Q C 2.667 178.678 176.000 0.019 0.000 0.989 271 Q CA 3.089 58.958 55.803 0.110 0.000 0.872 271 Q CB -0.259 28.646 28.738 0.279 0.000 0.909 271 Q HN 0.052 8.430 8.270 0.180 0.000 0.420 272 L N -4.449 116.801 121.223 0.044 0.000 2.552 272 L HA -0.115 nan 4.340 nan 0.000 0.227 272 L C 0.739 177.599 176.870 -0.017 0.000 1.146 272 L CA 0.905 55.755 54.840 0.016 0.000 0.858 272 L CB -0.245 41.832 42.059 0.030 0.000 0.969 272 L HN -0.372 7.734 8.230 0.068 0.165 0.451 273 S N -2.018 113.665 115.700 -0.029 0.000 2.489 273 S HA -0.114 nan 4.470 nan 0.000 0.228 273 S C 0.558 175.110 174.600 -0.080 0.000 0.995 273 S CA 1.511 59.690 58.200 -0.035 0.000 0.934 273 S CB 0.642 63.831 63.200 -0.018 0.000 0.771 273 S HN -0.102 8.045 8.310 -0.020 0.152 0.522 274 R N 1.517 121.904 120.500 -0.188 0.000 2.457 274 R HA 0.098 nan 4.340 nan 0.000 0.284 274 R C -0.587 175.563 176.300 -0.250 0.000 1.024 274 R CA -0.190 55.663 56.100 -0.412 0.000 1.025 274 R CB 1.348 31.089 30.300 -0.932 0.000 1.063 274 R HN -0.554 7.448 8.270 -0.166 0.169 0.493 275 T N 5.485 119.954 114.554 -0.141 0.000 2.909 275 T HA 0.381 nan 4.350 nan 0.000 0.286 275 T C -2.114 172.631 174.700 0.075 0.000 1.002 275 T CA -1.944 60.166 62.100 0.015 0.000 1.074 275 T CB -0.013 68.911 68.868 0.094 0.000 0.984 275 T HN 0.112 8.288 8.240 -0.106 0.000 0.495 276 P HA -0.011 nan 4.420 nan 0.000 0.271 276 P C -1.210 176.201 177.300 0.185 0.000 1.233 276 P CA -0.239 62.955 63.100 0.157 0.000 0.789 276 P CB 0.728 32.503 31.700 0.125 0.000 0.951 277 R N -0.234 120.374 120.500 0.181 0.000 2.778 277 R HA 0.498 nan 4.340 nan 0.000 0.277 277 R C -2.139 174.215 176.300 0.090 0.000 0.977 277 R CA -2.844 53.323 56.100 0.113 0.000 0.950 277 R CB 1.101 31.439 30.300 0.064 0.000 1.165 277 R HN 0.271 8.652 8.270 0.185 0.000 0.474 278 P HA -0.107 nan 4.420 nan 0.000 0.264 278 P C -1.620 175.722 177.300 0.071 0.000 1.193 278 P CA 0.322 63.458 63.100 0.061 0.000 0.763 278 P CB 0.230 31.955 31.700 0.042 0.000 0.810 279 A N 4.992 127.861 122.820 0.081 0.000 2.429 279 A HA 0.061 nan 4.320 nan 0.000 0.242 279 A C -1.629 176.005 177.584 0.084 0.000 1.088 279 A CA -1.223 50.869 52.037 0.092 0.000 0.784 279 A CB -0.534 18.511 19.000 0.075 0.000 1.038 279 A HN 0.133 8.329 8.150 0.077 0.000 0.501 280 P HA 0.126 nan 4.420 nan 0.000 0.274 280 P C -1.115 176.193 177.300 0.014 0.000 1.260 280 P CA -0.090 63.026 63.100 0.027 0.000 0.793 280 P CB 0.676 32.337 31.700 -0.065 0.000 1.048 281 T N 0.275 114.792 114.554 -0.061 0.000 2.918 281 T HA 0.366 nan 4.350 nan 0.000 0.286 281 T C -1.386 173.188 174.700 -0.211 0.000 1.026 281 T CA -0.517 61.534 62.100 -0.080 0.000 1.031 281 T CB 2.159 70.990 68.868 -0.060 0.000 1.046 281 T HN 0.204 8.391 8.240 -0.088 0.000 0.479 282 L N 2.483 123.558 121.223 -0.246 0.000 2.409 282 L HA 0.553 nan 4.340 nan 0.000 0.272 282 L C -1.585 175.126 176.870 -0.266 0.000 0.980 282 L CA -0.746 53.864 54.840 -0.384 0.000 0.826 282 L CB 2.392 44.103 42.059 -0.580 0.000 1.268 282 L HN 0.092 8.214 8.230 -0.180 0.000 0.407 283 Q N 5.577 125.257 119.800 -0.200 0.000 2.310 283 Q HA 0.386 nan 4.340 nan 0.000 0.270 283 Q C -2.115 173.819 176.000 -0.111 0.000 1.025 283 Q CA -1.335 54.395 55.803 -0.122 0.000 0.772 283 Q CB 3.249 31.939 28.738 -0.080 0.000 1.253 283 Q HN 0.782 8.928 8.270 -0.207 0.000 0.450 284 L N 2.278 123.437 121.223 -0.106 0.000 2.331 284 L HA 0.508 nan 4.340 nan 0.000 0.268 284 L C -0.739 176.133 176.870 0.004 0.000 1.015 284 L CA -2.085 52.712 54.840 -0.073 0.000 0.807 284 L CB 2.013 43.935 42.059 -0.228 0.000 1.293 284 L HN 0.059 8.232 8.230 -0.095 0.000 0.451 285 N N 1.504 120.204 118.700 -0.000 0.000 2.475 285 N HA 0.142 nan 4.740 nan 0.000 0.267 285 N C -0.837 174.712 175.510 0.066 0.000 1.169 285 N CA -1.917 51.112 53.050 -0.034 0.000 0.947 285 N CB 0.490 38.871 38.487 -0.177 0.000 1.061 285 N HN -0.214 8.075 8.380 -0.001 0.090 0.466 286 P HA -0.132 nan 4.420 nan 0.000 0.234 286 P C -0.140 177.123 177.300 -0.061 0.000 1.167 286 P CA 1.675 64.796 63.100 0.034 0.000 0.763 286 P CB 0.189 31.915 31.700 0.045 0.000 0.835 287 D N -1.819 118.524 120.400 -0.095 0.000 2.338 287 D HA -0.008 nan 4.640 nan 0.000 0.224 287 D C -0.331 175.864 176.300 -0.175 0.000 0.967 287 D CA 1.288 55.246 54.000 -0.071 0.000 0.896 287 D CB 0.198 40.970 40.800 -0.047 0.000 1.028 287 D HN 0.120 8.797 8.370 -0.086 -0.358 0.493 288 K N -0.461 119.772 120.400 -0.277 0.000 2.382 288 K HA -0.048 nan 4.320 nan 0.000 0.275 288 K C -0.477 175.925 176.600 -0.330 0.000 1.009 288 K CA 0.677 56.785 56.287 -0.297 0.000 0.970 288 K CB 0.985 33.090 32.500 -0.658 0.000 0.934 288 K HN -0.050 8.186 8.250 -0.269 -0.147 0.479 289 H N -0.169 119.054 119.070 0.255 0.000 1.955 289 H HA 0.086 nan 4.556 nan 0.000 0.196 289 H C -0.416 175.096 175.328 0.307 0.000 0.891 289 H CA 1.034 57.264 56.048 0.304 0.000 1.001 289 H CB 1.718 31.559 29.762 0.132 0.000 1.195 289 H HN 0.091 8.475 8.280 0.174 0.000 0.384 290 D N 0.321 120.937 120.400 0.360 0.000 2.455 290 D HA -0.114 nan 4.640 nan 0.000 0.265 290 D C 1.681 178.150 176.300 0.282 0.000 1.284 290 D CA 0.345 54.507 54.000 0.270 0.000 0.944 290 D CB -0.358 40.614 40.800 0.287 0.000 1.121 290 D HN -0.366 8.206 8.370 0.338 0.000 0.525 291 I N 1.777 122.276 120.570 -0.120 0.000 2.756 291 I HA -0.204 nan 4.170 nan 0.000 0.262 291 I C 0.575 176.605 176.117 -0.145 0.000 1.225 291 I CA 2.388 63.454 61.300 -0.390 0.000 1.472 291 I CB -0.090 37.492 38.000 -0.696 0.000 1.094 291 I HN -0.236 8.077 8.210 -0.215 -0.233 0.454 292 F N -1.605 118.445 119.950 0.166 0.000 2.451 292 F HA -0.216 nan 4.527 nan 0.000 0.299 292 F C 0.888 176.804 175.800 0.194 0.000 1.101 292 F CA 1.325 59.427 58.000 0.171 0.000 1.436 292 F CB -0.516 38.556 39.000 0.119 0.000 1.074 292 F HN -0.764 7.495 8.300 -0.238 -0.102 0.553 293 D N -3.327 117.319 120.400 0.410 0.000 2.389 293 D HA 0.002 nan 4.640 nan 0.000 0.206 293 D C -0.024 176.443 176.300 0.278 0.000 1.055 293 D CA 0.079 54.249 54.000 0.282 0.000 0.856 293 D CB 1.523 42.447 40.800 0.207 0.000 0.957 293 D HN -0.145 8.302 8.370 0.455 0.196 0.509 294 F N 0.615 120.618 119.950 0.089 0.000 2.629 294 F HA -0.217 nan 4.527 nan 0.000 0.369 294 F C 0.113 175.973 175.800 0.100 0.000 1.125 294 F CA 1.855 59.889 58.000 0.056 0.000 1.330 294 F CB 0.460 39.468 39.000 0.012 0.000 1.071 294 F HN -0.757 7.826 8.300 0.739 0.160 0.595 295 D N 2.050 122.539 120.400 0.149 0.000 2.533 295 D HA 0.237 nan 4.640 nan 0.000 0.247 295 D C 0.464 176.800 176.300 0.061 0.000 1.056 295 D CA -1.540 52.538 54.000 0.130 0.000 1.054 295 D CB 2.420 43.275 40.800 0.091 0.000 1.400 295 D HN -0.228 8.396 8.370 -0.036 -0.276 0.533 296 M N 0.379 119.997 119.600 0.030 0.000 2.147 296 M HA -0.341 nan 4.480 nan 0.000 0.253 296 M C 1.261 177.547 176.300 -0.024 0.000 1.075 296 M CA 3.110 58.394 55.300 -0.026 0.000 1.085 296 M CB -0.324 32.258 32.600 -0.029 0.000 1.305 296 M HN -0.010 8.312 8.290 0.052 0.000 0.409 297 K N -0.998 119.386 120.400 -0.027 0.000 3.173 297 K HA -0.041 nan 4.320 nan 0.000 0.255 297 K C -0.911 175.649 176.600 -0.067 0.000 1.235 297 K CA 0.397 56.661 56.287 -0.039 0.000 1.250 297 K CB -1.110 31.367 32.500 -0.039 0.000 1.382 297 K HN -0.189 8.048 8.250 -0.022 0.000 0.421 298 D N -0.256 120.112 120.400 -0.055 0.000 2.538 298 D HA 0.251 nan 4.640 nan 0.000 0.231 298 D C -1.731 174.598 176.300 0.049 0.000 1.229 298 D CA 0.178 54.110 54.000 -0.114 0.000 0.828 298 D CB 1.100 41.642 40.800 -0.430 0.000 1.035 298 D HN -0.089 8.200 8.370 -0.002 0.081 0.495 299 I N -0.150 120.431 120.570 0.019 0.000 2.622 299 I HA 0.084 nan 4.170 nan 0.000 0.283 299 I C -2.929 173.186 176.117 -0.003 0.000 1.202 299 I CA 0.409 61.713 61.300 0.007 0.000 1.075 299 I CB 3.196 41.198 38.000 0.004 0.000 1.274 299 I HN -0.804 7.324 8.210 -0.005 0.079 0.450 300 K N 6.053 126.425 120.400 -0.047 0.000 2.328 300 K HA 0.615 nan 4.320 nan 0.000 0.246 300 K C -2.800 173.700 176.600 -0.167 0.000 0.955 300 K CA -2.395 53.858 56.287 -0.058 0.000 0.817 300 K CB 4.511 36.974 32.500 -0.061 0.000 1.208 300 K HN 0.735 8.942 8.250 -0.072 0.000 0.432 301 L N 3.650 124.729 121.223 -0.241 0.000 2.294 301 L HA 0.452 nan 4.340 nan 0.000 0.283 301 L C -1.438 175.256 176.870 -0.294 0.000 1.015 301 L CA -1.471 53.059 54.840 -0.517 0.000 0.831 301 L CB 0.499 41.914 42.059 -1.075 0.000 1.217 301 L HN 0.349 8.493 8.230 -0.143 0.000 0.420 302 L N 4.053 125.143 121.223 -0.222 0.000 2.344 302 L HA 0.323 nan 4.340 nan 0.000 0.272 302 L C -0.176 176.650 176.870 -0.074 0.000 1.035 302 L CA -0.986 53.786 54.840 -0.114 0.000 0.807 302 L CB 1.456 43.464 42.059 -0.084 0.000 1.237 302 L HN 0.455 8.421 8.230 -0.257 0.110 0.442 303 N N -4.595 114.092 118.700 -0.022 0.000 2.815 303 N HA -0.426 nan 4.740 nan 0.000 0.248 303 N C -1.526 174.021 175.510 0.062 0.000 1.110 303 N CA 0.526 53.579 53.050 0.005 0.000 0.699 303 N CB -0.773 37.712 38.487 -0.003 0.000 1.040 303 N HN 0.465 8.831 8.380 -0.024 0.000 0.555 304 Y N 0.356 120.596 120.300 -0.100 0.000 2.477 304 Y HA 0.046 nan 4.550 nan 0.000 0.349 304 Y C -1.307 174.553 175.900 -0.067 0.000 0.977 304 Y CA -1.396 56.647 58.100 -0.094 0.000 1.214 304 Y CB 0.052 38.436 38.460 -0.128 0.000 1.124 304 Y HN -0.491 7.856 8.280 0.112 0.000 0.521 305 D N 8.873 129.097 120.400 -0.294 0.000 2.479 305 D HA 0.349 nan 4.640 nan 0.000 0.247 305 D C -2.145 173.886 176.300 -0.449 0.000 1.119 305 D CA -3.567 50.235 54.000 -0.330 0.000 0.922 305 D CB 1.032 41.723 40.800 -0.182 0.000 1.014 305 D HN -0.100 8.193 8.370 -0.129 0.000 0.510 306 P HA 0.443 nan 4.420 nan 0.000 0.292 306 P C -1.119 176.055 177.300 -0.209 0.000 1.308 306 P CA -1.302 61.543 63.100 -0.425 0.000 0.933 306 P CB 2.064 33.344 31.700 -0.700 0.000 1.217 307 Y N 1.785 122.015 120.300 -0.117 0.000 2.426 307 Y HA -0.121 nan 4.550 nan 0.000 0.344 307 Y C -0.443 175.428 175.900 -0.049 0.000 1.256 307 Y CA 0.200 58.266 58.100 -0.058 0.000 1.451 307 Y CB -1.721 36.732 38.460 -0.012 0.000 1.342 307 Y HN 0.289 8.807 8.280 0.397 0.000 0.600 308 P HA -0.242 nan 4.420 nan 0.000 0.272 308 P C -1.172 176.190 177.300 0.104 0.000 1.210 308 P CA -0.009 63.143 63.100 0.086 0.000 0.789 308 P CB 0.367 32.118 31.700 0.086 0.000 0.849 309 A N -0.094 122.779 122.820 0.089 0.000 2.371 309 A HA 0.113 nan 4.320 nan 0.000 0.257 309 A C -0.374 177.284 177.584 0.123 0.000 1.089 309 A CA -0.040 52.058 52.037 0.103 0.000 0.794 309 A CB 0.756 19.813 19.000 0.094 0.000 1.029 309 A HN 0.073 8.267 8.150 0.073 0.000 0.488 310 I N -0.006 120.662 120.570 0.164 0.000 2.707 310 I HA 0.079 nan 4.170 nan 0.000 0.309 310 I C -1.340 174.902 176.117 0.209 0.000 1.001 310 I CA -0.890 60.532 61.300 0.202 0.000 1.129 310 I CB 2.006 40.199 38.000 0.320 0.000 1.308 310 I HN -0.100 8.206 8.210 0.160 0.000 0.466 311 K N 3.036 123.524 120.400 0.147 0.000 2.345 311 K HA 0.353 nan 4.320 nan 0.000 0.255 311 K C -1.245 175.395 176.600 0.066 0.000 0.934 311 K CA -1.079 55.272 56.287 0.108 0.000 0.801 311 K CB 1.108 33.649 32.500 0.070 0.000 1.137 311 K HN 0.174 8.493 8.250 0.116 0.000 0.424 312 A N 5.398 128.246 122.820 0.047 0.000 2.327 312 A HA 0.301 nan 4.320 nan 0.000 0.255 312 A C -1.258 176.308 177.584 -0.030 0.000 1.099 312 A CA -0.931 51.069 52.037 -0.062 0.000 0.801 312 A CB -0.935 17.976 19.000 -0.148 0.000 1.062 312 A HN 0.264 8.455 8.150 0.068 0.000 0.496 313 P HA -0.025 nan 4.420 nan 0.000 0.323 313 P C -1.588 175.698 177.300 -0.023 0.000 1.435 313 P CA 0.055 63.161 63.100 0.010 0.000 0.853 313 P CB 0.384 32.124 31.700 0.066 0.000 2.066 314 V N -5.740 114.170 119.914 -0.007 0.000 3.164 314 V HA 0.309 nan 4.120 nan 0.000 0.313 314 V C -1.482 174.543 176.094 -0.116 0.000 1.188 314 V CA -2.405 59.850 62.300 -0.076 0.000 1.058 314 V CB 3.269 35.030 31.823 -0.104 0.000 1.110 314 V HN 0.126 8.328 8.190 0.020 0.000 0.453 315 A N 0.818 123.473 122.820 -0.275 0.000 3.047 315 A HA 0.594 nan 4.320 nan 0.000 0.337 315 A C -1.619 175.784 177.584 -0.303 0.000 1.143 315 A CA -0.453 51.192 52.037 -0.653 0.000 0.905 315 A CB -0.964 17.706 19.000 -0.548 0.000 1.088 315 A HN 0.331 8.350 8.150 -0.218 0.000 0.488 316 V N 0.000 119.809 119.914 -0.175 0.000 2.409 316 V HA 0.000 nan 4.120 nan 0.000 0.244 316 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 316 V CB 0.000 31.735 31.823 -0.146 0.000 1.184 316 V HN 0.000 8.086 8.190 -0.173 0.000 0.556