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 1byu_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAQGEPQVQF KLVLVGDGGT GKTTFVKRHL TGEFEKKYVP TLGVEVHPLV DATA SEQUENCE FHTNRGPIKF NVWDTAGQEK FGGLRDGYYI QAQCAIIMFD VTSRVTYKNV DATA SEQUENCE PNWHRDLVRV CENIPIVLCG NKVDIKDRKV KAKSIVFHRK KNLQYYDISA DATA SEQUENCE KSNYNFEKPF LWLARKLIGD PNLEFVAMPA LAPPEVVMDP ALAAQYEHDL DATA SEQUENCE EVAQTTALPD EDDDL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 A N 1.214 124.033 122.820 -0.002 0.000 1.902 3 A HA -0.170 4.160 4.320 0.017 0.000 0.217 3 A C 1.912 179.493 177.584 -0.005 0.000 1.181 3 A CA 2.185 54.221 52.037 -0.002 0.000 0.623 3 A CB -0.280 18.720 19.000 0.000 0.000 0.818 3 A HN 0.924 nan 8.150 nan 0.000 0.443 4 Q N -0.853 118.944 119.800 -0.006 0.000 2.137 4 Q HA -0.006 4.344 4.340 0.017 0.000 0.198 4 Q C 2.044 178.038 176.000 -0.010 0.000 0.960 4 Q CA 1.173 56.971 55.803 -0.008 0.000 0.847 4 Q CB -0.418 28.316 28.738 -0.008 0.000 0.915 4 Q HN 0.546 nan 8.270 nan 0.000 0.448 5 G N 0.924 109.719 108.800 -0.008 0.000 2.453 5 G HA2 -0.214 3.756 3.960 0.017 0.000 0.215 5 G HA3 -0.214 3.756 3.960 0.017 0.000 0.215 5 G C 0.022 174.916 174.900 -0.011 0.000 1.201 5 G CA 0.191 45.286 45.100 -0.009 0.000 0.784 5 G HN 0.396 nan 8.290 nan 0.000 0.545 6 E N 2.044 122.238 120.200 -0.010 0.000 2.493 6 E HA 0.154 4.514 4.350 0.017 0.000 0.255 6 E C -1.836 174.754 176.600 -0.018 0.000 0.999 6 E CA -1.237 55.156 56.400 -0.012 0.000 0.934 6 E CB 0.793 30.487 29.700 -0.009 0.000 0.940 6 E HN 0.241 nan 8.360 nan 0.000 0.473 7 P HA -0.065 nan 4.420 nan 0.000 0.285 7 P C -0.695 176.577 177.300 -0.046 0.000 1.282 7 P CA -0.024 63.055 63.100 -0.034 0.000 0.778 7 P CB 0.514 32.191 31.700 -0.038 0.000 1.222 8 Q N -0.826 118.935 119.800 -0.065 0.000 2.312 8 Q HA 0.415 4.765 4.340 0.017 0.000 0.263 8 Q C -1.051 174.861 176.000 -0.147 0.000 0.995 8 Q CA -1.032 54.716 55.803 -0.092 0.000 0.853 8 Q CB 1.770 30.455 28.738 -0.088 0.000 1.300 8 Q HN 0.073 nan 8.270 nan 0.000 0.448 9 V N 4.260 124.061 119.914 -0.189 0.000 2.439 9 V HA 0.051 4.181 4.120 0.017 0.000 0.271 9 V C -0.091 175.675 176.094 -0.547 0.000 1.040 9 V CA 0.277 62.383 62.300 -0.323 0.000 1.002 9 V CB 0.115 31.777 31.823 -0.268 0.000 1.000 9 V HN 0.711 nan 8.190 nan 0.000 0.477 10 Q N 4.777 124.184 119.800 -0.655 0.000 2.340 10 Q HA 0.715 5.065 4.340 0.017 0.000 0.276 10 Q C -1.866 173.730 176.000 -0.673 0.000 1.048 10 Q CA -0.812 54.586 55.803 -0.676 0.000 0.832 10 Q CB 2.271 30.840 28.738 -0.282 0.000 1.373 10 Q HN 0.421 nan 8.270 nan 0.000 0.409 11 F N 0.125 120.032 119.950 -0.072 0.000 2.551 11 F HA 0.505 5.041 4.527 0.014 0.000 0.316 11 F C -0.075 175.787 175.800 0.103 0.000 1.089 11 F CA -1.071 56.927 58.000 -0.004 0.000 0.915 11 F CB 1.894 40.882 39.000 -0.021 0.000 1.186 11 F HN 0.484 nan 8.300 nan 0.000 0.456 12 K N 3.338 123.882 120.400 0.240 0.000 2.285 12 K HA 0.522 4.852 4.320 0.017 0.000 0.286 12 K C -1.452 175.228 176.600 0.134 0.000 1.072 12 K CA -0.344 56.025 56.287 0.136 0.000 0.913 12 K CB 0.654 33.090 32.500 -0.106 0.000 1.067 12 K HN 0.837 nan 8.250 nan 0.000 0.479 13 L N 6.269 127.622 121.223 0.217 0.000 2.305 13 L HA 0.369 4.719 4.340 0.017 0.000 0.284 13 L C -0.781 176.158 176.870 0.116 0.000 1.013 13 L CA -0.999 53.959 54.840 0.197 0.000 0.819 13 L CB 1.558 43.806 42.059 0.314 0.000 1.227 13 L HN 0.479 nan 8.230 nan 0.000 0.417 14 V N 3.702 123.640 119.914 0.041 0.000 2.439 14 V HA 0.427 4.557 4.120 0.017 0.000 0.282 14 V C -0.275 175.925 176.094 0.176 0.000 1.039 14 V CA -0.654 61.691 62.300 0.075 0.000 0.913 14 V CB 1.474 33.306 31.823 0.015 0.000 0.983 14 V HN 0.706 nan 8.190 nan 0.000 0.460 15 L N 6.855 128.220 121.223 0.236 0.000 2.283 15 L HA 0.691 5.041 4.340 0.017 0.000 0.281 15 L C -0.377 176.518 176.870 0.042 0.000 1.033 15 L CA -0.399 54.520 54.840 0.130 0.000 0.848 15 L CB 1.222 43.378 42.059 0.161 0.000 1.226 15 L HN 0.878 nan 8.230 nan 0.000 0.429 16 V N 1.332 121.187 119.914 -0.099 0.000 3.074 16 V HA 1.106 5.236 4.120 0.017 0.000 0.314 16 V C -0.130 175.542 176.094 -0.702 0.000 1.117 16 V CA -0.099 61.966 62.300 -0.392 0.000 1.014 16 V CB 1.631 33.275 31.823 -0.298 0.000 1.057 16 V HN 0.854 nan 8.190 nan 0.000 0.438 17 G N 0.715 108.684 108.800 -1.385 0.000 2.353 17 G HA2 0.304 4.274 3.960 0.017 0.000 0.308 17 G HA3 0.304 4.274 3.960 0.017 0.000 0.308 17 G C -1.615 172.898 174.900 -0.645 0.000 1.418 17 G CA -0.607 43.781 45.100 -1.186 0.000 0.966 17 G HN 0.937 nan 8.290 nan 0.000 0.638 18 D N -0.263 120.087 120.400 -0.083 0.000 2.364 18 D HA 0.436 5.086 4.640 0.017 0.000 0.236 18 D C 1.287 177.595 176.300 0.013 0.000 1.221 18 D CA 1.247 55.333 54.000 0.143 0.000 0.891 18 D CB 0.467 41.387 40.800 0.201 0.000 1.190 18 D HN 0.786 nan 8.370 nan 0.000 0.449 19 G N -1.132 107.683 108.800 0.024 0.000 2.398 19 G HA2 0.416 4.386 3.960 0.017 0.000 0.246 19 G HA3 0.416 4.386 3.960 0.017 0.000 0.246 19 G C 0.997 175.892 174.900 -0.009 0.000 1.289 19 G CA -0.014 45.069 45.100 -0.028 0.000 0.869 19 G HN 0.762 nan 8.290 nan 0.000 0.543 20 G N 1.084 109.879 108.800 -0.008 0.000 2.175 20 G HA2 -0.272 3.698 3.960 0.017 0.000 0.244 20 G HA3 -0.272 3.698 3.960 0.017 0.000 0.244 20 G C 1.284 176.191 174.900 0.012 0.000 0.982 20 G CA 1.198 46.303 45.100 0.008 0.000 0.641 20 G HN 1.693 nan 8.290 nan 0.000 0.527 21 T N -2.183 112.372 114.554 0.000 0.000 3.067 21 T HA 0.427 4.787 4.350 0.017 0.000 0.261 21 T C 2.187 176.871 174.700 -0.026 0.000 1.110 21 T CA 1.690 63.784 62.100 -0.010 0.000 1.113 21 T CB 0.328 69.185 68.868 -0.017 0.000 0.917 21 T HN 2.201 nan 8.240 nan 0.000 0.499 22 G N 1.206 110.003 108.800 -0.005 0.000 2.148 22 G HA2 -0.186 3.784 3.960 0.017 0.000 0.157 22 G HA3 -0.186 3.784 3.960 0.017 0.000 0.157 22 G C 0.692 175.630 174.900 0.063 0.000 1.012 22 G CA 0.155 45.272 45.100 0.028 0.000 0.677 22 G HN 0.480 nan 8.290 nan 0.000 0.506 23 K N -0.234 120.188 120.400 0.036 0.000 2.026 23 K HA -0.054 4.276 4.320 0.017 0.000 0.208 23 K C 2.545 179.224 176.600 0.131 0.000 1.048 23 K CA 1.827 58.157 56.287 0.072 0.000 0.929 23 K CB -0.312 32.191 32.500 0.005 0.000 0.713 23 K HN 0.302 nan 8.250 nan 0.000 0.439 24 T N 0.993 115.599 114.554 0.087 0.000 2.708 24 T HA -0.129 4.231 4.350 0.017 0.000 0.266 24 T C 1.980 176.734 174.700 0.090 0.000 1.037 24 T CA 1.879 64.028 62.100 0.081 0.000 1.146 24 T CB -0.425 68.489 68.868 0.077 0.000 0.865 24 T HN 0.284 nan 8.240 nan 0.000 0.435 25 T N 1.940 116.556 114.554 0.104 0.000 2.665 25 T HA -0.116 4.245 4.350 0.017 0.000 0.268 25 T C 1.551 176.350 174.700 0.164 0.000 1.035 25 T CA 1.292 63.459 62.100 0.112 0.000 1.151 25 T CB -0.578 68.352 68.868 0.104 0.000 0.862 25 T HN 0.342 nan 8.240 nan 0.000 0.438 26 F N 1.368 121.364 119.950 0.076 0.000 2.095 26 F HA -0.090 4.448 4.527 0.018 0.000 0.298 26 F C 2.414 178.351 175.800 0.229 0.000 1.104 26 F CA 0.774 58.869 58.000 0.157 0.000 1.232 26 F CB -0.799 38.269 39.000 0.113 0.000 0.987 26 F HN -0.045 nan 8.300 nan 0.000 0.475 27 V N 0.609 120.560 119.914 0.061 0.000 2.515 27 V HA -0.243 3.888 4.120 0.017 0.000 0.250 27 V C 2.174 178.183 176.094 -0.140 0.000 1.058 27 V CA 1.927 64.156 62.300 -0.117 0.000 1.064 27 V CB -0.480 31.213 31.823 -0.217 0.000 0.675 27 V HN 0.345 nan 8.190 nan 0.000 0.461 28 K N -0.555 119.810 120.400 -0.058 0.000 2.442 28 K HA -0.067 4.263 4.320 0.017 0.000 0.198 28 K C 2.098 178.677 176.600 -0.035 0.000 1.042 28 K CA 0.459 56.754 56.287 0.014 0.000 0.958 28 K CB -0.076 32.455 32.500 0.052 0.000 0.766 28 K HN 0.335 nan 8.250 nan 0.000 0.474 29 R N 0.412 120.833 120.500 -0.132 0.000 2.096 29 R HA -0.090 4.260 4.340 0.017 0.000 0.235 29 R C 0.943 177.038 176.300 -0.340 0.000 1.127 29 R CA 0.946 56.863 56.100 -0.304 0.000 0.968 29 R CB -0.942 29.008 30.300 -0.584 0.000 0.861 29 R HN 0.297 nan 8.270 nan 0.000 0.440 30 H N 1.979 120.840 119.070 -0.348 0.000 3.160 30 H HA 0.041 4.612 4.556 0.026 0.000 0.257 30 H C 1.268 176.517 175.328 -0.131 0.000 1.140 30 H CA 0.119 56.014 56.048 -0.255 0.000 1.492 30 H CB 0.337 30.004 29.762 -0.159 0.000 1.529 30 H HN 0.041 nan 8.280 nan 0.000 0.490 31 L N 3.210 124.363 121.223 -0.116 0.000 2.056 31 L HA -0.156 4.194 4.340 0.017 0.000 0.207 31 L C 2.336 179.256 176.870 0.083 0.000 1.078 31 L CA 1.339 56.160 54.840 -0.032 0.000 0.749 31 L CB -0.389 41.599 42.059 -0.118 0.000 0.901 31 L HN 0.491 nan 8.230 nan 0.000 0.433 32 T N -0.351 114.271 114.554 0.113 0.000 2.867 32 T HA -0.082 4.278 4.350 0.017 0.000 0.268 32 T C 1.891 176.743 174.700 0.253 0.000 1.057 32 T CA 1.146 63.370 62.100 0.206 0.000 1.136 32 T CB -0.440 68.521 68.868 0.155 0.000 0.874 32 T HN 0.553 nan 8.240 nan 0.000 0.466 33 G N 1.437 110.428 108.800 0.317 0.000 2.440 33 G HA2 -0.265 3.705 3.960 0.017 0.000 0.218 33 G HA3 -0.265 3.705 3.960 0.017 0.000 0.218 33 G C 1.485 176.488 174.900 0.171 0.000 1.154 33 G CA 1.280 46.459 45.100 0.131 0.000 0.767 33 G HN 0.503 nan 8.290 nan 0.000 0.552 34 E N 0.058 120.401 120.200 0.238 0.000 2.072 34 E HA -0.109 4.251 4.350 0.017 0.000 0.191 34 E C 2.009 178.685 176.600 0.127 0.000 0.985 34 E CA 0.698 57.209 56.400 0.186 0.000 0.801 34 E CB -0.603 29.216 29.700 0.198 0.000 0.750 34 E HN 0.299 nan 8.360 nan 0.000 0.452 35 F N 1.446 121.394 119.950 -0.003 0.000 2.171 35 F HA -0.034 4.504 4.527 0.018 0.000 0.300 35 F C 1.517 177.292 175.800 -0.041 0.000 1.090 35 F CA 1.417 59.403 58.000 -0.023 0.000 1.293 35 F CB 0.148 39.140 39.000 -0.014 0.000 1.013 35 F HN 0.034 nan 8.300 nan 0.000 0.486 36 E N 1.229 121.379 120.200 -0.084 0.000 2.444 36 E HA 0.006 4.366 4.350 0.017 0.000 0.191 36 E C 0.379 176.877 176.600 -0.171 0.000 1.041 36 E CA -0.077 56.209 56.400 -0.190 0.000 0.883 36 E CB -0.369 29.274 29.700 -0.096 0.000 1.024 36 E HN 0.517 nan 8.360 nan 0.000 0.470 37 K N 1.166 121.445 120.400 -0.202 0.000 2.319 37 K HA 0.201 4.531 4.320 0.017 0.000 0.265 37 K C -0.291 176.189 176.600 -0.199 0.000 1.000 37 K CA 0.044 56.162 56.287 -0.282 0.000 0.943 37 K CB 0.783 32.938 32.500 -0.574 0.000 0.950 37 K HN -0.348 nan 8.250 nan 0.000 0.485 38 K N 1.787 122.082 120.400 -0.175 0.000 2.324 38 K HA 0.211 4.541 4.320 0.017 0.000 0.253 38 K C -1.731 174.821 176.600 -0.081 0.000 0.932 38 K CA -0.711 55.506 56.287 -0.117 0.000 0.799 38 K CB 1.179 33.603 32.500 -0.126 0.000 1.154 38 K HN 0.510 nan 8.250 nan 0.000 0.425 39 Y N 2.575 122.785 120.300 -0.149 0.000 2.327 39 Y HA 0.415 4.974 4.550 0.016 0.000 0.336 39 Y C -0.807 175.018 175.900 -0.125 0.000 1.035 39 Y CA -0.736 57.288 58.100 -0.128 0.000 1.165 39 Y CB 0.890 39.298 38.460 -0.086 0.000 1.181 39 Y HN 0.258 nan 8.280 nan 0.000 0.494 40 V N 9.912 129.354 119.914 -0.787 0.000 2.294 40 V HA 0.333 4.463 4.120 0.017 0.000 0.272 40 V C -1.735 173.833 176.094 -0.876 0.000 1.027 40 V CA -0.547 61.362 62.300 -0.650 0.000 0.823 40 V CB 0.486 32.020 31.823 -0.482 0.000 1.030 40 V HN 0.872 nan 8.190 nan 0.000 0.457 41 P HA -0.130 nan 4.420 nan 0.000 0.220 41 P C 1.772 178.984 177.300 -0.146 0.000 1.152 41 P CA 1.962 64.841 63.100 -0.368 0.000 0.812 41 P CB 0.171 31.866 31.700 -0.009 0.000 0.792 42 T N -2.290 112.198 114.554 -0.110 0.000 2.746 42 T HA -0.100 4.260 4.350 0.017 0.000 0.267 42 T C 1.714 176.412 174.700 -0.003 0.000 1.039 42 T CA 1.644 63.726 62.100 -0.029 0.000 1.142 42 T CB -0.932 67.931 68.868 -0.009 0.000 0.866 42 T HN 0.239 nan 8.240 nan 0.000 0.444 43 L N 0.548 121.761 121.223 -0.017 0.000 2.585 43 L HA 0.397 4.747 4.340 0.017 0.000 0.226 43 L C 1.529 178.426 176.870 0.045 0.000 1.113 43 L CA 0.159 55.033 54.840 0.058 0.000 0.876 43 L CB -0.380 41.769 42.059 0.150 0.000 1.072 43 L HN 0.606 nan 8.230 nan 0.000 0.468 44 G N 1.670 110.441 108.800 -0.048 0.000 2.392 44 G HA2 -0.187 3.783 3.960 0.017 0.000 0.290 44 G HA3 -0.187 3.783 3.960 0.017 0.000 0.290 44 G C -0.546 174.399 174.900 0.075 0.000 1.032 44 G CA 0.489 45.609 45.100 0.032 0.000 1.269 44 G HN 0.176 nan 8.290 nan 0.000 0.511 45 V N 0.249 120.126 119.914 -0.062 0.000 2.971 45 V HA 0.787 4.917 4.120 0.017 0.000 0.309 45 V C -0.576 175.496 176.094 -0.037 0.000 1.130 45 V CA -1.041 61.272 62.300 0.022 0.000 0.964 45 V CB 2.023 33.864 31.823 0.029 0.000 1.029 45 V HN 0.444 nan 8.190 nan 0.000 0.427 46 E N 4.441 124.690 120.200 0.082 0.000 2.156 46 E HA 0.464 4.824 4.350 0.017 0.000 0.279 46 E C -1.182 175.407 176.600 -0.018 0.000 0.965 46 E CA -0.602 55.821 56.400 0.038 0.000 0.789 46 E CB 2.318 32.079 29.700 0.102 0.000 1.098 46 E HN 0.499 nan 8.360 nan 0.000 0.397 47 V N 4.511 124.310 119.914 -0.192 0.000 2.318 47 V HA 0.120 4.250 4.120 0.017 0.000 0.271 47 V C 0.006 176.069 176.094 -0.052 0.000 1.030 47 V CA -0.541 61.642 62.300 -0.195 0.000 0.844 47 V CB 0.245 31.808 31.823 -0.432 0.000 1.015 47 V HN 0.572 nan 8.190 nan 0.000 0.460 48 H N 6.793 125.859 119.070 -0.006 0.000 2.552 48 H HA 0.303 4.869 4.556 0.016 0.000 0.311 48 H C -2.373 172.954 175.328 -0.002 0.000 1.071 48 H CA -1.888 54.161 56.048 0.001 0.000 1.307 48 H CB 2.263 32.040 29.762 0.025 0.000 1.416 48 H HN 0.403 nan 8.280 nan 0.000 0.464 49 P HA 0.136 nan 4.420 nan 0.000 0.273 49 P C -0.312 176.904 177.300 -0.140 0.000 1.531 49 P CA -0.335 62.765 63.100 -0.001 0.000 1.027 49 P CB 0.483 32.172 31.700 -0.018 0.000 1.387 50 L N 4.653 125.775 121.223 -0.167 0.000 2.268 50 L HA 0.275 4.625 4.340 0.017 0.000 0.289 50 L C 0.371 177.075 176.870 -0.276 0.000 1.064 50 L CA -0.735 53.756 54.840 -0.583 0.000 0.824 50 L CB 1.228 43.046 42.059 -0.402 0.000 1.202 50 L HN 0.071 nan 8.230 nan 0.000 0.433 51 V N 4.522 124.265 119.914 -0.285 0.000 2.498 51 V HA 0.348 4.478 4.120 0.017 0.000 0.279 51 V C -0.151 175.701 176.094 -0.404 0.000 1.048 51 V CA -0.103 62.081 62.300 -0.192 0.000 0.967 51 V CB 1.215 32.959 31.823 -0.131 0.000 0.988 51 V HN 0.351 nan 8.190 nan 0.000 0.473 52 F N 2.817 122.563 119.950 -0.341 0.000 2.551 52 F HA 0.537 5.070 4.527 0.010 0.000 0.316 52 F C 0.244 175.671 175.800 -0.621 0.000 1.089 52 F CA -0.676 57.023 58.000 -0.503 0.000 0.915 52 F CB 1.781 40.390 39.000 -0.651 0.000 1.186 52 F HN 0.438 nan 8.300 nan 0.000 0.456 53 H N 1.428 120.495 119.070 -0.004 0.000 2.638 53 H HA 0.295 4.859 4.556 0.013 0.000 0.303 53 H C 0.156 175.584 175.328 0.167 0.000 1.034 53 H CA -0.357 55.730 56.048 0.065 0.000 1.225 53 H CB 1.379 31.161 29.762 0.032 0.000 1.394 53 H HN 0.695 nan 8.280 nan 0.000 0.477 54 T N -0.555 114.169 114.554 0.284 0.000 2.852 54 T HA 0.014 4.374 4.350 0.017 0.000 0.281 54 T C 1.511 176.344 174.700 0.223 0.000 0.993 54 T CA -0.814 61.485 62.100 0.332 0.000 0.933 54 T CB 0.953 70.002 68.868 0.302 0.000 1.187 54 T HN 0.598 nan 8.240 nan 0.000 0.559 55 N N 0.168 118.974 118.700 0.177 0.000 2.459 55 N HA -0.082 4.668 4.740 0.017 0.000 0.181 55 N C 1.338 176.906 175.510 0.096 0.000 1.046 55 N CA 0.450 53.572 53.050 0.120 0.000 0.904 55 N CB -0.207 38.336 38.487 0.093 0.000 0.964 55 N HN 0.605 nan 8.380 nan 0.000 0.444 56 R N -0.028 120.531 120.500 0.098 0.000 2.393 56 R HA 0.293 4.643 4.340 0.017 0.000 0.244 56 R C 0.414 176.762 176.300 0.080 0.000 0.920 56 R CA 0.337 56.483 56.100 0.076 0.000 1.076 56 R CB 0.553 30.892 30.300 0.065 0.000 1.119 56 R HN 0.355 nan 8.270 nan 0.000 0.524 57 G N 1.419 110.283 108.800 0.106 0.000 2.353 57 G HA2 -0.127 3.843 3.960 0.017 0.000 0.615 57 G HA3 -0.127 3.843 3.960 0.017 0.000 0.615 57 G C -3.078 171.898 174.900 0.126 0.000 1.280 57 G CA -1.223 43.942 45.100 0.109 0.000 1.000 57 G HN -0.104 nan 8.290 nan 0.000 0.516 58 P HA 0.646 nan 4.420 nan 0.000 0.282 58 P C -0.209 177.067 177.300 -0.039 0.000 1.249 58 P CA -0.250 62.870 63.100 0.034 0.000 0.806 58 P CB 1.218 32.974 31.700 0.093 0.000 0.984 59 I N -1.664 118.850 120.570 -0.093 0.000 3.074 59 I HA 0.712 4.892 4.170 0.017 0.000 0.310 59 I C -0.861 175.168 176.117 -0.148 0.000 1.153 59 I CA -1.354 59.872 61.300 -0.123 0.000 0.993 59 I CB 3.030 41.016 38.000 -0.023 0.000 1.237 59 I HN 0.169 nan 8.210 nan 0.000 0.443 60 K N 2.805 123.049 120.400 -0.259 0.000 2.565 60 K HA 0.491 4.821 4.320 0.017 0.000 0.249 60 K C -2.230 174.303 176.600 -0.112 0.000 0.958 60 K CA -0.451 55.754 56.287 -0.137 0.000 0.806 60 K CB 1.544 33.966 32.500 -0.130 0.000 1.194 60 K HN 0.586 nan 8.250 nan 0.000 0.434 61 F N 2.832 122.903 119.950 0.201 0.000 2.371 61 F HA 0.304 4.839 4.527 0.014 0.000 0.363 61 F C 0.289 176.214 175.800 0.209 0.000 1.122 61 F CA -0.495 57.690 58.000 0.309 0.000 1.129 61 F CB 1.106 40.358 39.000 0.419 0.000 1.173 61 F HN 0.451 nan 8.300 nan 0.000 0.489 62 N N 2.863 121.796 118.700 0.387 0.000 2.482 62 N HA 0.259 5.009 4.740 0.017 0.000 0.242 62 N C -1.064 174.722 175.510 0.461 0.000 1.100 62 N CA -0.343 52.909 53.050 0.336 0.000 0.946 62 N CB 0.798 39.467 38.487 0.303 0.000 1.227 62 N HN 0.215 nan 8.380 nan 0.000 0.508 63 V N 2.616 122.769 119.914 0.398 0.000 2.432 63 V HA 0.092 4.222 4.120 0.017 0.000 0.271 63 V C -0.293 176.064 176.094 0.437 0.000 1.046 63 V CA -0.449 62.094 62.300 0.406 0.000 0.945 63 V CB -0.002 32.001 31.823 0.299 0.000 0.992 63 V HN 0.616 nan 8.190 nan 0.000 0.471 64 W N 3.573 124.954 121.300 0.135 0.000 2.367 64 W HA 0.411 5.080 4.660 0.015 0.000 0.329 64 W C 0.169 176.830 176.519 0.237 0.000 1.066 64 W CA -0.909 56.514 57.345 0.130 0.000 1.435 64 W CB 0.432 29.842 29.460 -0.083 0.000 1.296 64 W HN 0.525 nan 8.180 nan 0.000 0.401 65 D N 2.072 122.689 120.400 0.361 0.000 2.198 65 D HA 0.232 4.883 4.640 0.017 0.000 0.245 65 D C 0.653 177.107 176.300 0.257 0.000 1.079 65 D CA -0.124 54.041 54.000 0.275 0.000 0.854 65 D CB 1.201 42.120 40.800 0.198 0.000 1.148 65 D HN 0.233 nan 8.370 nan 0.000 0.456 66 T N 0.385 115.044 114.554 0.175 0.000 2.701 66 T HA 0.413 4.774 4.350 0.017 0.000 0.303 66 T C 0.757 175.528 174.700 0.118 0.000 1.030 66 T CA -0.336 61.826 62.100 0.103 0.000 1.010 66 T CB 1.127 69.976 68.868 -0.032 0.000 1.007 66 T HN 0.326 nan 8.240 nan 0.000 0.532 67 A N -0.464 122.425 122.820 0.114 0.000 2.708 67 A HA 0.652 4.982 4.320 0.017 0.000 0.293 67 A C 1.577 179.225 177.584 0.107 0.000 1.303 67 A CA 0.025 52.139 52.037 0.127 0.000 0.949 67 A CB -1.190 17.912 19.000 0.170 0.000 1.121 67 A HN 2.158 nan 8.150 nan 0.000 0.542 68 G N 0.090 108.931 108.800 0.068 0.000 2.143 68 G HA2 -0.314 3.656 3.960 0.017 0.000 0.249 68 G HA3 -0.314 3.656 3.960 0.017 0.000 0.249 68 G C 0.853 175.781 174.900 0.046 0.000 0.981 68 G CA 0.457 45.582 45.100 0.041 0.000 0.665 68 G HN 0.792 nan 8.290 nan 0.000 0.528 69 Q N 0.806 120.661 119.800 0.092 0.000 2.472 69 Q HA 0.008 4.358 4.340 0.017 0.000 0.208 69 Q C 1.858 177.908 176.000 0.084 0.000 0.958 69 Q CA 1.340 57.239 55.803 0.160 0.000 0.932 69 Q CB -0.259 28.581 28.738 0.169 0.000 1.007 69 Q HN 0.761 nan 8.270 nan 0.000 0.508 70 E N 2.383 122.603 120.200 0.033 0.000 2.268 70 E HA -0.169 4.191 4.350 0.017 0.000 0.195 70 E C 1.181 177.786 176.600 0.010 0.000 0.995 70 E CA 0.745 57.215 56.400 0.117 0.000 0.836 70 E CB -0.148 29.648 29.700 0.161 0.000 0.763 70 E HN 0.429 nan 8.360 nan 0.000 0.491 71 K N -0.155 120.093 120.400 -0.253 0.000 2.147 71 K HA -0.069 4.261 4.320 0.017 0.000 0.205 71 K C 1.538 177.783 176.600 -0.591 0.000 1.049 71 K CA 1.445 57.427 56.287 -0.508 0.000 0.936 71 K CB -0.190 31.762 32.500 -0.913 0.000 0.722 71 K HN 0.179 nan 8.250 nan 0.000 0.446 72 F N -0.319 119.672 119.950 0.069 0.000 2.731 72 F HA 0.288 4.825 4.527 0.017 0.000 0.298 72 F C 1.141 176.967 175.800 0.043 0.000 1.106 72 F CA -0.111 57.919 58.000 0.050 0.000 1.329 72 F CB 0.858 39.883 39.000 0.043 0.000 1.100 72 F HN 0.032 nan 8.300 nan 0.000 0.592 73 G N -0.850 108.027 108.800 0.128 0.000 2.323 73 G HA2 0.398 4.368 3.960 0.017 0.000 0.291 73 G HA3 0.398 4.368 3.960 0.017 0.000 0.291 73 G C -0.533 174.405 174.900 0.063 0.000 1.278 73 G CA -0.391 44.760 45.100 0.084 0.000 0.860 73 G HN 0.264 nan 8.290 nan 0.000 0.504 74 G N -1.254 107.558 108.800 0.021 0.000 2.616 74 G HA2 0.567 4.538 3.960 0.017 0.000 0.268 74 G HA3 0.567 4.538 3.960 0.017 0.000 0.268 74 G C -0.059 174.899 174.900 0.096 0.000 1.213 74 G CA -0.565 44.547 45.100 0.019 0.000 0.926 74 G HN 0.667 nan 8.290 nan 0.000 0.523 75 L N -0.180 121.130 121.223 0.144 0.000 2.344 75 L HA 0.476 4.826 4.340 0.017 0.000 0.272 75 L C 0.878 177.835 176.870 0.145 0.000 1.035 75 L CA -0.855 54.029 54.840 0.074 0.000 0.807 75 L CB 1.609 43.583 42.059 -0.143 0.000 1.237 75 L HN 0.482 nan 8.230 nan 0.000 0.442 76 R N 0.400 120.972 120.500 0.119 0.000 2.774 76 R HA 0.004 4.354 4.340 0.017 0.000 0.269 76 R C 0.335 176.775 176.300 0.233 0.000 1.068 76 R CA -0.548 55.648 56.100 0.160 0.000 1.180 76 R CB 0.466 30.845 30.300 0.133 0.000 1.077 76 R HN 0.536 nan 8.270 nan 0.000 0.513 77 D N 0.929 121.460 120.400 0.219 0.000 2.144 77 D HA -0.098 4.553 4.640 0.017 0.000 0.199 77 D C 1.883 178.307 176.300 0.207 0.000 0.984 77 D CA 1.604 55.748 54.000 0.240 0.000 0.834 77 D CB -0.423 40.469 40.800 0.152 0.000 0.955 77 D HN 0.808 nan 8.370 nan 0.000 0.465 78 G N -0.361 108.536 108.800 0.161 0.000 2.450 78 G HA2 -0.332 3.639 3.960 0.017 0.000 0.220 78 G HA3 -0.332 3.639 3.960 0.017 0.000 0.220 78 G C 1.560 176.548 174.900 0.147 0.000 1.130 78 G CA 0.783 45.967 45.100 0.140 0.000 0.760 78 G HN 0.319 nan 8.290 nan 0.000 0.557 79 Y N 0.517 120.842 120.300 0.042 0.000 2.114 79 Y HA -0.175 4.385 4.550 0.016 0.000 0.284 79 Y C 2.506 178.277 175.900 -0.214 0.000 1.143 79 Y CA 1.687 59.767 58.100 -0.034 0.000 1.135 79 Y CB -0.267 38.085 38.460 -0.180 0.000 0.980 79 Y HN 0.249 nan 8.280 nan 0.000 0.499 80 Y N 0.593 120.916 120.300 0.037 0.000 2.395 80 Y HA 0.014 4.573 4.550 0.016 0.000 0.293 80 Y C 0.912 176.704 175.900 -0.179 0.000 1.123 80 Y CA 0.181 58.228 58.100 -0.088 0.000 1.227 80 Y CB -0.987 37.526 38.460 0.089 0.000 1.012 80 Y HN 0.114 nan 8.280 nan 0.000 0.552 81 I N -0.171 120.404 120.570 0.008 0.000 2.741 81 I HA -0.028 4.152 4.170 0.017 0.000 0.288 81 I C 0.664 176.707 176.117 -0.123 0.000 1.192 81 I CA -0.147 61.137 61.300 -0.028 0.000 1.426 81 I CB 0.142 38.147 38.000 0.008 0.000 1.367 81 I HN 0.357 nan 8.210 nan 0.000 0.563 82 Q N 1.998 121.752 119.800 -0.076 0.000 2.493 82 Q HA -0.203 4.147 4.340 0.017 0.000 0.260 82 Q C 0.239 176.167 176.000 -0.121 0.000 0.905 82 Q CA 0.723 56.477 55.803 -0.082 0.000 1.140 82 Q CB -1.616 27.078 28.738 -0.073 0.000 1.435 82 Q HN 1.063 nan 8.270 nan 0.000 0.581 83 A N 0.317 123.053 122.820 -0.140 0.000 2.425 83 A HA 0.249 4.579 4.320 0.017 0.000 0.249 83 A C 0.785 178.351 177.584 -0.030 0.000 1.084 83 A CA 0.242 52.197 52.037 -0.138 0.000 0.781 83 A CB 0.528 19.455 19.000 -0.122 0.000 1.019 83 A HN 0.385 nan 8.150 nan 0.000 0.490 84 Q N -0.436 119.374 119.800 0.016 0.000 2.317 84 Q HA 0.222 4.572 4.340 0.017 0.000 0.220 84 Q C 0.001 176.027 176.000 0.042 0.000 0.873 84 Q CA 0.697 56.530 55.803 0.050 0.000 0.936 84 Q CB 0.479 29.288 28.738 0.118 0.000 1.105 84 Q HN 0.976 nan 8.270 nan 0.000 0.520 85 C N -3.469 115.866 119.300 0.060 0.000 3.259 85 C HA 0.955 5.425 4.460 0.017 0.000 0.344 85 C C -1.373 173.658 174.990 0.069 0.000 1.401 85 C CA -0.989 58.066 59.018 0.062 0.000 1.219 85 C CB 1.062 28.841 27.740 0.067 0.000 1.521 85 C HN 0.146 nan 8.230 nan 0.000 0.455 86 A N 0.252 123.103 122.820 0.053 0.000 2.612 86 A HA 0.885 5.215 4.320 0.017 0.000 0.293 86 A C -1.716 175.856 177.584 -0.021 0.000 1.075 86 A CA -0.511 51.551 52.037 0.043 0.000 0.680 86 A CB 0.952 20.000 19.000 0.080 0.000 1.279 86 A HN 1.145 nan 8.150 nan 0.000 0.411 87 I N 1.064 121.610 120.570 -0.040 0.000 2.465 87 I HA 0.453 4.633 4.170 0.017 0.000 0.291 87 I C -1.013 175.042 176.117 -0.104 0.000 1.014 87 I CA -0.380 60.849 61.300 -0.118 0.000 1.093 87 I CB 1.904 39.790 38.000 -0.189 0.000 1.267 87 I HN 0.498 nan 8.210 nan 0.000 0.431 88 I N 6.435 126.929 120.570 -0.127 0.000 2.362 88 I HA 0.427 4.608 4.170 0.017 0.000 0.289 88 I C -0.296 175.750 176.117 -0.119 0.000 0.994 88 I CA -0.342 60.883 61.300 -0.125 0.000 1.158 88 I CB 1.699 39.654 38.000 -0.074 0.000 1.315 88 I HN 0.535 nan 8.210 nan 0.000 0.451 89 M N 7.950 127.456 119.600 -0.157 0.000 2.472 89 M HA 0.670 5.160 4.480 0.017 0.000 0.331 89 M C -1.308 175.009 176.300 0.028 0.000 1.170 89 M CA -0.340 54.872 55.300 -0.148 0.000 1.009 89 M CB 1.500 33.967 32.600 -0.223 0.000 1.672 89 M HN 0.503 nan 8.290 nan 0.000 0.453 90 F N 0.177 120.087 119.950 -0.068 0.000 2.715 90 F HA 0.728 5.267 4.527 0.019 0.000 0.318 90 F C -1.693 174.106 175.800 -0.002 0.000 1.141 90 F CA -1.297 56.702 58.000 -0.002 0.000 0.950 90 F CB 0.832 39.886 39.000 0.090 0.000 1.374 90 F HN 0.481 nan 8.300 nan 0.000 0.477 91 D N 0.936 121.425 120.400 0.148 0.000 2.344 91 D HA 0.311 4.961 4.640 0.017 0.000 0.239 91 D C 0.793 177.177 176.300 0.139 0.000 1.064 91 D CA -0.567 53.450 54.000 0.028 0.000 0.829 91 D CB 2.075 42.909 40.800 0.057 0.000 1.129 91 D HN 0.717 nan 8.370 nan 0.000 0.506 92 V N 2.055 121.976 119.914 0.012 0.000 3.078 92 V HA -0.056 4.074 4.120 0.017 0.000 0.265 92 V C 1.386 177.515 176.094 0.059 0.000 1.122 92 V CA 1.991 64.329 62.300 0.063 0.000 1.141 92 V CB -1.265 30.532 31.823 -0.043 0.000 0.735 92 V HN 0.706 nan 8.190 nan 0.000 0.498 93 T N -2.816 111.769 114.554 0.053 0.000 3.122 93 T HA 0.280 4.640 4.350 0.017 0.000 0.250 93 T C 0.687 175.427 174.700 0.066 0.000 1.067 93 T CA 0.549 62.679 62.100 0.050 0.000 0.966 93 T CB -0.110 68.780 68.868 0.038 0.000 1.002 93 T HN 0.600 nan 8.240 nan 0.000 0.542 94 S N 0.316 116.075 115.700 0.098 0.000 2.721 94 S HA 0.424 4.904 4.470 0.017 0.000 0.264 94 S C 0.668 175.348 174.600 0.133 0.000 1.161 94 S CA -0.877 57.383 58.200 0.100 0.000 1.113 94 S CB 1.278 64.533 63.200 0.092 0.000 1.079 94 S HN 0.393 nan 8.310 nan 0.000 0.479 95 R N 3.371 123.934 120.500 0.106 0.000 2.120 95 R HA -0.021 4.329 4.340 0.017 0.000 0.234 95 R C 1.905 178.271 176.300 0.111 0.000 1.123 95 R CA 1.931 58.100 56.100 0.114 0.000 0.975 95 R CB -0.449 29.898 30.300 0.078 0.000 0.866 95 R HN 0.574 nan 8.270 nan 0.000 0.446 96 V N 0.764 120.730 119.914 0.086 0.000 2.490 96 V HA -0.229 3.901 4.120 0.017 0.000 0.250 96 V C 2.174 178.320 176.094 0.088 0.000 1.061 96 V CA 2.512 64.853 62.300 0.069 0.000 1.064 96 V CB -0.395 31.462 31.823 0.055 0.000 0.670 96 V HN 0.789 nan 8.190 nan 0.000 0.461 97 T N -2.354 112.280 114.554 0.132 0.000 2.788 97 T HA -0.290 4.070 4.350 0.017 0.000 0.268 97 T C 1.883 176.673 174.700 0.150 0.000 1.044 97 T CA 2.025 64.232 62.100 0.178 0.000 1.139 97 T CB -0.710 68.293 68.868 0.225 0.000 0.867 97 T HN 0.619 nan 8.240 nan 0.000 0.454 98 Y N 2.324 122.579 120.300 -0.075 0.000 2.314 98 Y HA 0.169 4.729 4.550 0.017 0.000 0.293 98 Y C 2.198 177.964 175.900 -0.224 0.000 1.129 98 Y CA 0.905 58.754 58.100 -0.419 0.000 1.201 98 Y CB -0.163 37.937 38.460 -0.599 0.000 0.999 98 Y HN 0.007 nan 8.280 nan 0.000 0.541 99 K N 0.263 120.545 120.400 -0.196 0.000 2.283 99 K HA -0.091 4.240 4.320 0.017 0.000 0.202 99 K C 1.012 177.531 176.600 -0.136 0.000 1.048 99 K CA 0.874 57.046 56.287 -0.190 0.000 0.948 99 K CB -0.313 32.151 32.500 -0.061 0.000 0.742 99 K HN 0.411 nan 8.250 nan 0.000 0.458 100 N N 0.797 119.461 118.700 -0.059 0.000 2.398 100 N HA -0.038 4.712 4.740 0.017 0.000 0.188 100 N C 1.613 177.164 175.510 0.068 0.000 1.122 100 N CA 0.126 53.176 53.050 -0.000 0.000 0.866 100 N CB 0.027 38.563 38.487 0.082 0.000 0.970 100 N HN -0.113 nan 8.380 nan 0.000 0.462 101 V N 2.163 122.060 119.914 -0.029 0.000 2.287 101 V HA -0.181 3.949 4.120 0.017 0.000 0.248 101 V C -0.553 175.560 176.094 0.032 0.000 1.053 101 V CA 1.891 64.156 62.300 -0.059 0.000 1.027 101 V CB -1.273 30.286 31.823 -0.440 0.000 0.646 101 V HN 0.218 nan 8.190 nan 0.000 0.447 102 P HA -0.133 nan 4.420 nan 0.000 0.216 102 P C 1.174 178.524 177.300 0.085 0.000 1.150 102 P CA 1.649 64.860 63.100 0.185 0.000 0.837 102 P CB -0.237 31.533 31.700 0.118 0.000 0.786 103 N N -1.777 116.914 118.700 -0.016 0.000 2.188 103 N HA -0.150 4.600 4.740 0.017 0.000 0.184 103 N C 1.642 177.069 175.510 -0.139 0.000 1.018 103 N CA 0.805 53.779 53.050 -0.127 0.000 0.858 103 N CB -0.493 37.840 38.487 -0.257 0.000 0.989 103 N HN 0.202 nan 8.380 nan 0.000 0.426 104 W N 0.816 122.141 121.300 0.043 0.000 2.358 104 W HA -0.108 4.563 4.660 0.019 0.000 0.303 104 W C 2.370 178.951 176.519 0.105 0.000 1.208 104 W CA 0.958 58.346 57.345 0.072 0.000 1.274 104 W CB -0.525 28.971 29.460 0.060 0.000 1.138 104 W HN 0.264 nan 8.180 nan 0.000 0.515 105 H N 0.528 119.717 119.070 0.197 0.000 2.319 105 H HA -0.232 4.334 4.556 0.018 0.000 0.299 105 H C 2.670 178.019 175.328 0.035 0.000 1.092 105 H CA 1.540 57.654 56.048 0.110 0.000 1.302 105 H CB -0.040 29.791 29.762 0.116 0.000 1.373 105 H HN -0.081 nan 8.280 nan 0.000 0.497 106 R N 0.980 121.501 120.500 0.034 0.000 2.096 106 R HA -0.140 4.210 4.340 0.017 0.000 0.235 106 R C 1.261 177.507 176.300 -0.089 0.000 1.127 106 R CA 1.842 57.889 56.100 -0.088 0.000 0.968 106 R CB -0.487 29.756 30.300 -0.095 0.000 0.861 106 R HN 0.415 nan 8.270 nan 0.000 0.440 107 D N 1.143 121.499 120.400 -0.074 0.000 2.097 107 D HA -0.112 4.538 4.640 0.017 0.000 0.195 107 D C 2.196 178.290 176.300 -0.342 0.000 0.989 107 D CA 1.187 55.085 54.000 -0.169 0.000 0.827 107 D CB -0.234 40.517 40.800 -0.081 0.000 0.966 107 D HN 0.215 nan 8.370 nan 0.000 0.456 108 L N 0.195 121.294 121.223 -0.207 0.000 1.971 108 L HA -0.190 4.160 4.340 0.017 0.000 0.215 108 L C 2.625 179.423 176.870 -0.121 0.000 1.072 108 L CA 0.995 55.731 54.840 -0.174 0.000 0.758 108 L CB -0.575 41.539 42.059 0.092 0.000 0.889 108 L HN -0.023 nan 8.230 nan 0.000 0.433 109 V N -0.047 119.831 119.914 -0.060 0.000 2.407 109 V HA -0.291 3.840 4.120 0.017 0.000 0.248 109 V C 2.769 178.810 176.094 -0.089 0.000 1.055 109 V CA 1.942 64.202 62.300 -0.067 0.000 1.049 109 V CB -0.433 31.330 31.823 -0.101 0.000 0.662 109 V HN 0.462 nan 8.190 nan 0.000 0.455 110 R N -0.586 119.846 120.500 -0.113 0.000 2.083 110 R HA -0.138 4.212 4.340 0.017 0.000 0.237 110 R C 2.024 178.272 176.300 -0.087 0.000 1.137 110 R CA 2.443 58.485 56.100 -0.097 0.000 0.951 110 R CB -0.297 29.944 30.300 -0.100 0.000 0.851 110 R HN 0.484 nan 8.270 nan 0.000 0.434 111 V N -0.687 119.151 119.914 -0.127 0.000 2.599 111 V HA -0.132 3.998 4.120 0.017 0.000 0.245 111 V C 1.872 177.941 176.094 -0.042 0.000 1.046 111 V CA 1.239 63.496 62.300 -0.071 0.000 1.065 111 V CB 0.241 32.026 31.823 -0.062 0.000 0.703 111 V HN 0.512 nan 8.190 nan 0.000 0.464 112 C N -0.893 118.375 119.300 -0.053 0.000 3.038 112 C HA 0.334 4.804 4.460 0.017 0.000 0.279 112 C C 1.114 176.097 174.990 -0.012 0.000 1.276 112 C CA -0.886 58.121 59.018 -0.018 0.000 1.697 112 C CB -1.179 26.562 27.740 0.001 0.000 2.032 112 C HN 0.691 nan 8.230 nan 0.000 0.636 113 E N 0.812 120.999 120.200 -0.022 0.000 3.303 113 E HA -0.373 3.987 4.350 0.017 0.000 0.309 113 E C 0.125 176.728 176.600 0.004 0.000 1.470 113 E CA 1.039 57.430 56.400 -0.015 0.000 1.869 113 E CB -1.170 28.522 29.700 -0.013 0.000 1.914 113 E HN 0.654 nan 8.360 nan 0.000 0.498 114 N N 1.679 120.385 118.700 0.010 0.000 3.091 114 N HA 0.141 4.891 4.740 0.017 0.000 0.301 114 N C 0.036 175.567 175.510 0.036 0.000 1.325 114 N CA -0.202 52.864 53.050 0.028 0.000 1.143 114 N CB -0.618 37.880 38.487 0.018 0.000 1.450 114 N HN 0.200 nan 8.380 nan 0.000 0.542 115 I N -1.244 119.351 120.570 0.041 0.000 2.779 115 I HA 0.365 4.545 4.170 0.017 0.000 0.285 115 I C -2.174 173.984 176.117 0.067 0.000 1.134 115 I CA -1.865 59.459 61.300 0.041 0.000 1.398 115 I CB 0.373 38.397 38.000 0.040 0.000 1.404 115 I HN 0.035 nan 8.210 nan 0.000 0.587 116 P HA 0.318 nan 4.420 nan 0.000 0.271 116 P C -0.822 176.581 177.300 0.171 0.000 1.220 116 P CA 0.270 63.450 63.100 0.134 0.000 0.768 116 P CB 1.045 32.768 31.700 0.038 0.000 0.848 117 I N 2.776 123.459 120.570 0.189 0.000 2.608 117 I HA 0.340 4.520 4.170 0.017 0.000 0.295 117 I C -0.170 175.930 176.117 -0.029 0.000 1.049 117 I CA -1.255 60.080 61.300 0.058 0.000 1.063 117 I CB 2.544 40.524 38.000 -0.033 0.000 1.248 117 I HN 0.020 nan 8.210 nan 0.000 0.424 118 V N 5.923 125.777 119.914 -0.100 0.000 2.417 118 V HA 0.347 4.477 4.120 0.017 0.000 0.291 118 V C -0.381 175.588 176.094 -0.208 0.000 1.024 118 V CA -0.710 61.454 62.300 -0.226 0.000 0.861 118 V CB 1.834 33.535 31.823 -0.204 0.000 0.985 118 V HN 0.397 nan 8.190 nan 0.000 0.436 119 L N 5.967 127.073 121.223 -0.194 0.000 2.265 119 L HA 0.569 4.919 4.340 0.017 0.000 0.288 119 L C -0.389 176.416 176.870 -0.108 0.000 1.058 119 L CA 0.361 55.167 54.840 -0.057 0.000 0.809 119 L CB 0.634 42.743 42.059 0.084 0.000 1.179 119 L HN 0.777 nan 8.230 nan 0.000 0.429 120 C N 3.910 123.106 119.300 -0.172 0.000 2.345 120 C HA 0.742 5.212 4.460 0.017 0.000 0.323 120 C C 0.719 175.405 174.990 -0.506 0.000 1.276 120 C CA -0.886 57.893 59.018 -0.398 0.000 1.543 120 C CB 0.761 28.195 27.740 -0.511 0.000 2.211 120 C HN 0.993 nan 8.230 nan 0.000 0.493 121 G N 2.995 111.446 108.800 -0.583 0.000 2.404 121 G HA2 0.364 4.334 3.960 0.017 0.000 0.316 121 G HA3 0.364 4.334 3.960 0.017 0.000 0.316 121 G C -0.389 174.176 174.900 -0.560 0.000 1.074 121 G CA 0.012 44.499 45.100 -1.021 0.000 0.989 121 G HN 0.721 nan 8.290 nan 0.000 0.430 122 N N 1.362 119.755 118.700 -0.512 0.000 2.463 122 N HA 0.254 5.004 4.740 0.017 0.000 0.270 122 N C 0.524 175.940 175.510 -0.157 0.000 1.205 122 N CA -0.339 52.551 53.050 -0.267 0.000 0.974 122 N CB 0.451 38.804 38.487 -0.223 0.000 1.197 122 N HN 0.538 nan 8.380 nan 0.000 0.504 123 K N -0.594 119.772 120.400 -0.056 0.000 3.200 123 K HA -0.109 4.221 4.320 0.017 0.000 0.272 123 K C 0.575 177.176 176.600 0.002 0.000 1.150 123 K CA 0.660 56.942 56.287 -0.008 0.000 0.801 123 K CB -2.321 30.174 32.500 -0.008 0.000 1.269 123 K HN 0.405 nan 8.250 nan 0.000 0.500 124 V N -1.802 118.124 119.914 0.021 0.000 3.510 124 V HA -0.136 3.994 4.120 0.017 0.000 0.270 124 V C 1.944 178.100 176.094 0.102 0.000 1.201 124 V CA 1.567 63.894 62.300 0.045 0.000 1.166 124 V CB -0.246 31.607 31.823 0.050 0.000 0.825 124 V HN 0.441 nan 8.190 nan 0.000 0.484 125 D N 1.097 121.539 120.400 0.071 0.000 2.224 125 D HA -0.072 4.578 4.640 0.017 0.000 0.205 125 D C 0.962 177.293 176.300 0.051 0.000 0.965 125 D CA 0.297 54.328 54.000 0.052 0.000 0.852 125 D CB -0.167 40.659 40.800 0.045 0.000 0.947 125 D HN 0.540 nan 8.370 nan 0.000 0.494 126 I N 1.711 122.311 120.570 0.051 0.000 2.598 126 I HA -0.055 4.125 4.170 0.017 0.000 0.284 126 I C 1.920 178.072 176.117 0.058 0.000 1.140 126 I CA -0.186 61.141 61.300 0.045 0.000 1.420 126 I CB 1.046 39.068 38.000 0.036 0.000 1.387 126 I HN -0.115 nan 8.210 nan 0.000 0.553 127 K N 3.977 124.405 120.400 0.047 0.000 2.032 127 K HA -0.209 4.121 4.320 0.017 0.000 0.209 127 K C 0.765 177.400 176.600 0.059 0.000 1.048 127 K CA 1.530 57.847 56.287 0.049 0.000 0.927 127 K CB 0.064 32.581 32.500 0.029 0.000 0.712 127 K HN 0.580 nan 8.250 nan 0.000 0.441 128 D N 1.139 121.568 120.400 0.047 0.000 2.619 128 D HA 0.003 4.653 4.640 0.017 0.000 0.224 128 D C -0.770 175.558 176.300 0.047 0.000 1.133 128 D CA -0.059 53.968 54.000 0.045 0.000 1.017 128 D CB -0.164 40.656 40.800 0.033 0.000 1.077 128 D HN 0.092 nan 8.370 nan 0.000 0.503 129 R N 2.034 122.571 120.500 0.062 0.000 2.442 129 R HA 0.072 4.422 4.340 0.017 0.000 0.291 129 R C 0.867 177.183 176.300 0.026 0.000 1.069 129 R CA -0.136 55.989 56.100 0.041 0.000 1.022 129 R CB 0.649 30.977 30.300 0.048 0.000 0.976 129 R HN 0.096 nan 8.270 nan 0.000 0.443 130 K N 2.773 123.182 120.400 0.015 0.000 2.225 130 K HA 0.112 4.442 4.320 0.017 0.000 0.204 130 K C 0.210 176.801 176.600 -0.015 0.000 1.047 130 K CA 0.583 56.877 56.287 0.011 0.000 0.970 130 K CB 0.277 32.792 32.500 0.025 0.000 0.939 130 K HN 0.345 nan 8.250 nan 0.000 0.472 131 V N 3.950 123.850 119.914 -0.025 0.000 2.368 131 V HA 0.202 4.332 4.120 0.017 0.000 0.266 131 V C 0.208 176.227 176.094 -0.124 0.000 1.045 131 V CA -0.373 61.868 62.300 -0.098 0.000 0.899 131 V CB 0.821 32.564 31.823 -0.134 0.000 1.006 131 V HN 0.143 nan 8.190 nan 0.000 0.470 132 K N 2.817 123.134 120.400 -0.138 0.000 2.354 132 K HA 0.729 5.059 4.320 0.017 0.000 0.238 132 K C 1.449 177.958 176.600 -0.152 0.000 1.068 132 K CA -0.284 55.925 56.287 -0.130 0.000 0.925 132 K CB 1.248 33.712 32.500 -0.059 0.000 1.286 132 K HN 0.476 nan 8.250 nan 0.000 0.500 133 A N 1.296 124.052 122.820 -0.106 0.000 1.948 133 A HA -0.219 4.112 4.320 0.017 0.000 0.220 133 A C 1.718 179.244 177.584 -0.096 0.000 1.177 133 A CA 1.696 53.673 52.037 -0.100 0.000 0.636 133 A CB -0.583 18.400 19.000 -0.028 0.000 0.815 133 A HN 0.676 nan 8.150 nan 0.000 0.449 134 K N 0.115 120.474 120.400 -0.068 0.000 2.103 134 K HA -0.109 4.221 4.320 0.017 0.000 0.207 134 K C 1.921 178.482 176.600 -0.064 0.000 1.048 134 K CA 1.790 58.044 56.287 -0.055 0.000 0.930 134 K CB -0.886 31.591 32.500 -0.038 0.000 0.716 134 K HN 0.376 nan 8.250 nan 0.000 0.444 135 S N 1.126 116.766 115.700 -0.099 0.000 2.425 135 S HA 0.123 4.604 4.470 0.017 0.000 0.225 135 S C 2.086 176.633 174.600 -0.088 0.000 1.024 135 S CA 0.392 58.535 58.200 -0.094 0.000 0.951 135 S CB -0.152 62.952 63.200 -0.161 0.000 0.796 135 S HN 0.202 nan 8.310 nan 0.000 0.498 136 I N 1.930 122.362 120.570 -0.229 0.000 2.546 136 I HA -0.057 4.123 4.170 0.017 0.000 0.255 136 I C 1.471 177.509 176.117 -0.132 0.000 1.163 136 I CA 0.655 61.782 61.300 -0.288 0.000 1.457 136 I CB -0.235 37.398 38.000 -0.612 0.000 1.092 136 I HN 0.178 nan 8.210 nan 0.000 0.434 137 V N -1.755 118.120 119.914 -0.066 0.000 3.413 137 V HA -0.024 4.106 4.120 0.017 0.000 0.344 137 V C 1.149 177.298 176.094 0.091 0.000 1.225 137 V CA 0.413 62.704 62.300 -0.016 0.000 1.324 137 V CB -1.496 30.309 31.823 -0.030 0.000 1.161 137 V HN 0.430 nan 8.190 nan 0.000 0.432 138 F N -1.161 118.774 119.950 -0.024 0.000 2.727 138 F HA 0.373 4.910 4.527 0.017 0.000 0.302 138 F C 1.854 177.631 175.800 -0.038 0.000 1.107 138 F CA 0.348 58.331 58.000 -0.028 0.000 1.277 138 F CB 0.137 39.123 39.000 -0.022 0.000 1.079 138 F HN 0.245 nan 8.300 nan 0.000 0.594 139 H N 1.674 120.595 119.070 -0.248 0.000 2.525 139 H HA 0.284 4.850 4.556 0.017 0.000 0.275 139 H C 0.156 175.343 175.328 -0.235 0.000 0.984 139 H CA 0.341 56.173 56.048 -0.359 0.000 1.264 139 H CB 0.232 29.885 29.762 -0.182 0.000 1.432 139 H HN 0.188 nan 8.280 nan 0.000 0.549 140 R N 1.954 122.424 120.500 -0.051 0.000 2.351 140 R HA 0.093 4.443 4.340 0.017 0.000 0.321 140 R C 0.557 176.808 176.300 -0.080 0.000 1.182 140 R CA 0.106 56.170 56.100 -0.060 0.000 1.011 140 R CB 1.032 31.285 30.300 -0.079 0.000 1.048 140 R HN 0.191 nan 8.270 nan 0.000 0.490 141 K N 1.968 122.329 120.400 -0.065 0.000 3.959 141 K HA 0.155 4.485 4.320 0.017 0.000 0.251 141 K C -0.218 176.377 176.600 -0.007 0.000 1.293 141 K CA -0.409 55.844 56.287 -0.058 0.000 1.563 141 K CB 0.514 32.949 32.500 -0.108 0.000 2.393 141 K HN 0.103 nan 8.250 nan 0.000 0.488 142 K N 1.855 122.270 120.400 0.025 0.000 2.262 142 K HA 0.113 4.443 4.320 0.017 0.000 0.282 142 K C -1.046 175.609 176.600 0.091 0.000 1.066 142 K CA 0.195 56.511 56.287 0.049 0.000 0.901 142 K CB 0.210 32.729 32.500 0.033 0.000 1.089 142 K HN 0.573 nan 8.250 nan 0.000 0.476 143 N N 2.910 121.673 118.700 0.105 0.000 2.727 143 N HA -0.232 4.518 4.740 0.017 0.000 0.251 143 N C -1.685 173.938 175.510 0.187 0.000 1.040 143 N CA 0.132 53.286 53.050 0.174 0.000 0.712 143 N CB -0.394 38.175 38.487 0.136 0.000 0.912 143 N HN 0.389 nan 8.380 nan 0.000 0.545 144 L N 0.930 122.198 121.223 0.074 0.000 2.472 144 L HA 0.503 4.853 4.340 0.017 0.000 0.260 144 L C -0.964 175.669 176.870 -0.396 0.000 0.963 144 L CA -0.490 54.274 54.840 -0.126 0.000 0.829 144 L CB 1.983 43.984 42.059 -0.097 0.000 1.348 144 L HN 0.230 nan 8.230 nan 0.000 0.408 145 Q N 1.948 121.327 119.800 -0.701 0.000 2.372 145 Q HA 0.440 4.790 4.340 0.017 0.000 0.273 145 Q C -2.116 173.473 176.000 -0.686 0.000 1.078 145 Q CA -0.426 54.812 55.803 -0.942 0.000 0.806 145 Q CB 1.862 29.419 28.738 -1.968 0.000 1.332 145 Q HN 0.480 nan 8.270 nan 0.000 0.435 146 Y N 3.202 123.060 120.300 -0.737 0.000 2.360 146 Y HA 0.656 5.218 4.550 0.020 0.000 0.337 146 Y C -1.799 173.618 175.900 -0.805 0.000 1.039 146 Y CA -0.612 57.151 58.100 -0.563 0.000 1.109 146 Y CB 1.050 39.331 38.460 -0.300 0.000 1.201 146 Y HN 0.681 nan 8.280 nan 0.000 0.458 147 Y N 3.295 122.867 120.300 -1.213 0.000 2.421 147 Y HA 0.275 4.839 4.550 0.024 0.000 0.339 147 Y C -0.394 174.822 175.900 -1.141 0.000 0.996 147 Y CA -1.519 56.014 58.100 -0.944 0.000 1.046 147 Y CB 1.251 39.371 38.460 -0.566 0.000 1.226 147 Y HN 0.567 nan 8.280 nan 0.000 0.445 148 D N 2.748 122.856 120.400 -0.486 0.000 2.399 148 D HA 0.341 4.991 4.640 0.017 0.000 0.241 148 D C -0.469 175.733 176.300 -0.163 0.000 1.133 148 D CA 0.645 54.523 54.000 -0.202 0.000 0.890 148 D CB 0.877 41.733 40.800 0.093 0.000 1.201 148 D HN 0.316 nan 8.370 nan 0.000 0.432 149 I N 0.532 121.039 120.570 -0.105 0.000 2.827 149 I HA 0.135 4.315 4.170 0.017 0.000 0.298 149 I C -0.951 175.225 176.117 0.098 0.000 1.235 149 I CA -0.431 60.826 61.300 -0.070 0.000 1.021 149 I CB 2.211 40.060 38.000 -0.252 0.000 1.259 149 I HN 0.214 nan 8.210 nan 0.000 0.427 150 S N 4.125 119.966 115.700 0.235 0.000 2.745 150 S HA 0.572 5.052 4.470 0.017 0.000 0.283 150 S C 0.707 175.448 174.600 0.235 0.000 1.170 150 S CA 0.100 58.428 58.200 0.213 0.000 1.119 150 S CB 1.232 64.571 63.200 0.231 0.000 1.035 150 S HN 0.753 nan 8.310 nan 0.000 0.483 151 A N 5.533 128.490 122.820 0.228 0.000 1.908 151 A HA -0.039 4.291 4.320 0.017 0.000 0.218 151 A C 2.148 179.838 177.584 0.176 0.000 1.181 151 A CA 1.189 53.403 52.037 0.296 0.000 0.627 151 A CB -0.377 18.820 19.000 0.327 0.000 0.818 151 A HN 0.713 nan 8.150 nan 0.000 0.445 152 K N 0.510 120.983 120.400 0.122 0.000 2.209 152 K HA -0.087 4.243 4.320 0.017 0.000 0.204 152 K C 1.945 178.587 176.600 0.070 0.000 1.048 152 K CA 1.573 57.907 56.287 0.079 0.000 0.940 152 K CB -0.398 32.138 32.500 0.061 0.000 0.729 152 K HN 0.682 nan 8.250 nan 0.000 0.451 153 S N -0.028 115.732 115.700 0.101 0.000 2.539 153 S HA 0.074 4.554 4.470 0.017 0.000 0.221 153 S C 0.246 174.916 174.600 0.116 0.000 0.987 153 S CA -0.329 57.927 58.200 0.094 0.000 0.929 153 S CB 0.008 63.267 63.200 0.098 0.000 0.832 153 S HN 0.167 nan 8.310 nan 0.000 0.492 154 N N 0.139 118.921 118.700 0.137 0.000 2.782 154 N HA -0.206 4.544 4.740 0.017 0.000 0.251 154 N C -0.560 175.103 175.510 0.255 0.000 1.101 154 N CA 0.944 54.087 53.050 0.155 0.000 0.764 154 N CB -2.184 36.324 38.487 0.035 0.000 1.122 154 N HN 0.738 nan 8.380 nan 0.000 0.561 155 Y N 2.297 122.686 120.300 0.148 0.000 2.537 155 Y HA 0.221 4.778 4.550 0.012 0.000 0.339 155 Y C 0.973 176.960 175.900 0.145 0.000 1.066 155 Y CA -0.082 58.095 58.100 0.128 0.000 1.357 155 Y CB 0.083 38.600 38.460 0.096 0.000 1.175 155 Y HN 0.155 nan 8.280 nan 0.000 0.525 156 N N 3.994 122.459 118.700 -0.392 0.000 2.800 156 N HA -0.324 4.426 4.740 0.017 0.000 0.250 156 N C 0.640 176.102 175.510 -0.080 0.000 1.078 156 N CA 1.270 54.075 53.050 -0.408 0.000 0.804 156 N CB -1.960 36.073 38.487 -0.757 0.000 1.135 156 N HN 0.809 nan 8.380 nan 0.000 0.565 157 F N 2.190 122.164 119.950 0.040 0.000 2.065 157 F HA -0.248 4.287 4.527 0.013 0.000 0.298 157 F C 2.394 178.383 175.800 0.315 0.000 1.112 157 F CA 2.406 60.541 58.000 0.225 0.000 1.212 157 F CB 0.040 39.145 39.000 0.175 0.000 0.975 157 F HN 0.244 nan 8.300 nan 0.000 0.476 158 E N 0.916 121.269 120.200 0.254 0.000 2.347 158 E HA -0.168 4.192 4.350 0.017 0.000 0.196 158 E C 1.648 178.272 176.600 0.040 0.000 1.008 158 E CA 0.798 57.370 56.400 0.287 0.000 0.852 158 E CB -0.565 29.412 29.700 0.461 0.000 0.783 158 E HN 0.467 nan 8.360 nan 0.000 0.505 159 K N 0.773 121.027 120.400 -0.244 0.000 2.026 159 K HA -0.052 4.278 4.320 0.017 0.000 0.208 159 K C -0.422 175.826 176.600 -0.587 0.000 1.048 159 K CA 1.269 57.197 56.287 -0.599 0.000 0.929 159 K CB -1.443 30.341 32.500 -1.194 0.000 0.713 159 K HN 0.240 nan 8.250 nan 0.000 0.439 160 P HA -0.129 nan 4.420 nan 0.000 0.215 160 P C 1.382 178.418 177.300 -0.440 0.000 1.157 160 P CA 1.311 64.165 63.100 -0.409 0.000 0.868 160 P CB -0.189 31.147 31.700 -0.608 0.000 0.788 161 F N -1.259 118.487 119.950 -0.340 0.000 2.171 161 F HA -0.096 4.441 4.527 0.017 0.000 0.300 161 F C 2.241 177.956 175.800 -0.140 0.000 1.090 161 F CA 0.779 58.496 58.000 -0.472 0.000 1.293 161 F CB -1.531 36.943 39.000 -0.876 0.000 1.013 161 F HN -0.151 nan 8.300 nan 0.000 0.486 162 L N -1.043 120.149 121.223 -0.052 0.000 2.093 162 L HA -0.142 4.208 4.340 0.017 0.000 0.208 162 L C 2.093 178.893 176.870 -0.118 0.000 1.085 162 L CA 1.502 56.135 54.840 -0.346 0.000 0.755 162 L CB -0.883 40.788 42.059 -0.648 0.000 0.904 162 L HN 0.295 nan 8.230 nan 0.000 0.435 163 W N -0.170 121.038 121.300 -0.155 0.000 2.381 163 W HA -0.164 4.504 4.660 0.013 0.000 0.301 163 W C 2.178 178.660 176.519 -0.062 0.000 1.205 163 W CA 1.853 59.159 57.345 -0.066 0.000 1.285 163 W CB -0.121 29.365 29.460 0.044 0.000 1.133 163 W HN 0.098 nan 8.180 nan 0.000 0.521 164 L N 0.301 121.564 121.223 0.065 0.000 2.083 164 L HA -0.177 4.173 4.340 0.017 0.000 0.209 164 L C 2.685 179.489 176.870 -0.110 0.000 1.083 164 L CA 1.355 56.164 54.840 -0.052 0.000 0.752 164 L CB -1.324 40.755 42.059 0.033 0.000 0.899 164 L HN 0.072 nan 8.230 nan 0.000 0.433 165 A N 0.093 122.940 122.820 0.046 0.000 1.930 165 A HA -0.185 4.146 4.320 0.017 0.000 0.217 165 A C 2.384 179.902 177.584 -0.109 0.000 1.175 165 A CA 1.301 53.345 52.037 0.013 0.000 0.627 165 A CB -0.412 18.724 19.000 0.228 0.000 0.815 165 A HN 0.303 nan 8.150 nan 0.000 0.443 166 R N -0.206 120.184 120.500 -0.183 0.000 2.080 166 R HA -0.119 4.231 4.340 0.017 0.000 0.236 166 R C 2.125 178.247 176.300 -0.296 0.000 1.137 166 R CA 1.553 57.514 56.100 -0.230 0.000 0.943 166 R CB -0.272 29.862 30.300 -0.276 0.000 0.846 166 R HN 0.329 nan 8.270 nan 0.000 0.431 167 K N 0.810 120.933 120.400 -0.462 0.000 2.057 167 K HA -0.120 4.210 4.320 0.017 0.000 0.207 167 K C 2.203 178.636 176.600 -0.279 0.000 1.049 167 K CA 1.233 57.255 56.287 -0.441 0.000 0.931 167 K CB -0.345 31.757 32.500 -0.663 0.000 0.714 167 K HN 0.228 nan 8.250 nan 0.000 0.440 168 L N 0.324 121.377 121.223 -0.282 0.000 2.072 168 L HA -0.076 4.274 4.340 0.017 0.000 0.205 168 L C 2.385 179.193 176.870 -0.103 0.000 1.079 168 L CA 0.868 55.561 54.840 -0.245 0.000 0.752 168 L CB -0.268 41.455 42.059 -0.560 0.000 0.906 168 L HN 0.045 nan 8.230 nan 0.000 0.436 169 I N -0.663 119.863 120.570 -0.074 0.000 2.584 169 I HA -0.011 4.169 4.170 0.017 0.000 0.255 169 I C 1.283 177.381 176.117 -0.030 0.000 1.145 169 I CA 0.782 62.080 61.300 -0.002 0.000 1.462 169 I CB -0.253 37.767 38.000 0.032 0.000 1.102 169 I HN 0.417 nan 8.210 nan 0.000 0.433 170 G N 1.858 110.614 108.800 -0.073 0.000 2.248 170 G HA2 -0.219 3.751 3.960 0.017 0.000 0.252 170 G HA3 -0.219 3.751 3.960 0.017 0.000 0.252 170 G C -0.409 174.458 174.900 -0.054 0.000 1.085 170 G CA 0.050 45.110 45.100 -0.068 0.000 0.845 170 G HN 0.367 nan 8.290 nan 0.000 0.494 171 D N -0.280 120.080 120.400 -0.066 0.000 2.386 171 D HA 0.443 5.094 4.640 0.017 0.000 0.247 171 D C -1.085 175.173 176.300 -0.069 0.000 1.336 171 D CA -1.667 52.304 54.000 -0.048 0.000 0.976 171 D CB 1.775 42.562 40.800 -0.023 0.000 1.257 171 D HN 0.036 nan 8.370 nan 0.000 0.570 172 P HA 0.038 nan 4.420 nan 0.000 0.233 172 P C 0.443 177.717 177.300 -0.044 0.000 1.167 172 P CA 0.367 63.429 63.100 -0.065 0.000 0.770 172 P CB 0.556 32.228 31.700 -0.046 0.000 0.837 173 N N -0.536 118.146 118.700 -0.031 0.000 2.236 173 N HA 0.062 4.812 4.740 0.017 0.000 0.196 173 N C 0.528 176.026 175.510 -0.020 0.000 1.114 173 N CA -0.280 52.759 53.050 -0.018 0.000 0.859 173 N CB 0.073 38.557 38.487 -0.005 0.000 0.982 173 N HN 0.156 nan 8.380 nan 0.000 0.493 174 L N 2.084 123.288 121.223 -0.031 0.000 2.525 174 L HA -0.023 4.327 4.340 0.017 0.000 0.278 174 L C 0.243 177.081 176.870 -0.053 0.000 1.218 174 L CA 0.861 55.689 54.840 -0.021 0.000 0.878 174 L CB 0.387 42.431 42.059 -0.024 0.000 1.127 174 L HN -0.017 nan 8.230 nan 0.000 0.492 175 E N 3.468 123.666 120.200 -0.004 0.000 2.369 175 E HA 0.372 4.732 4.350 0.017 0.000 0.270 175 E C -1.287 175.399 176.600 0.143 0.000 0.909 175 E CA -0.605 55.784 56.400 -0.018 0.000 0.775 175 E CB 1.495 31.216 29.700 0.036 0.000 1.270 175 E HN 0.222 nan 8.360 nan 0.000 0.445 176 F N 1.132 121.142 119.950 0.099 0.000 2.420 176 F HA 0.078 4.609 4.527 0.007 0.000 0.352 176 F C 1.598 177.475 175.800 0.128 0.000 1.108 176 F CA -1.040 57.045 58.000 0.142 0.000 1.162 176 F CB 0.705 39.815 39.000 0.184 0.000 1.118 176 F HN 0.218 nan 8.300 nan 0.000 0.510 177 V N 0.518 120.619 119.914 0.311 0.000 3.608 177 V HA 0.659 4.789 4.120 0.017 0.000 0.269 177 V C 0.520 176.707 176.094 0.156 0.000 1.245 177 V CA 0.632 63.048 62.300 0.194 0.000 1.138 177 V CB -0.786 31.126 31.823 0.148 0.000 0.841 177 V HN 0.744 nan 8.190 nan 0.000 0.451 178 A N 0.017 122.943 122.820 0.178 0.000 2.594 178 A HA 0.765 5.095 4.320 0.017 0.000 0.296 178 A C -1.093 176.567 177.584 0.127 0.000 1.056 178 A CA -0.588 51.520 52.037 0.118 0.000 0.693 178 A CB 1.432 20.467 19.000 0.059 0.000 1.278 178 A HN 0.221 nan 8.150 nan 0.000 0.408 179 M N 2.725 122.379 119.600 0.089 0.000 2.274 179 M HA 0.573 5.063 4.480 0.017 0.000 0.344 179 M C -1.952 174.325 176.300 -0.038 0.000 1.161 179 M CA -1.778 53.564 55.300 0.070 0.000 1.126 179 M CB 0.313 32.959 32.600 0.076 0.000 1.522 179 M HN 0.599 nan 8.290 nan 0.000 0.461 180 P HA 0.273 nan 4.420 nan 0.000 0.272 180 P C -1.476 175.637 177.300 -0.313 0.000 1.223 180 P CA -0.506 62.399 63.100 -0.325 0.000 0.784 180 P CB 0.198 31.497 31.700 -0.669 0.000 0.923 181 A N 2.892 125.514 122.820 -0.329 0.000 2.491 181 A HA 0.351 4.681 4.320 0.017 0.000 0.261 181 A C 0.137 177.517 177.584 -0.340 0.000 1.101 181 A CA -0.079 51.795 52.037 -0.270 0.000 0.772 181 A CB -0.735 18.132 19.000 -0.223 0.000 1.043 181 A HN 0.513 nan 8.150 nan 0.000 0.501 182 L N 2.094 123.151 121.223 -0.277 0.000 2.342 182 L HA 0.616 4.966 4.340 0.017 0.000 0.271 182 L C 0.786 177.526 176.870 -0.216 0.000 1.008 182 L CA -0.886 53.767 54.840 -0.312 0.000 0.818 182 L CB 1.855 43.704 42.059 -0.349 0.000 1.296 182 L HN 0.793 nan 8.230 nan 0.000 0.427 183 A N 3.327 126.023 122.820 -0.206 0.000 2.546 183 A HA 0.325 4.655 4.320 0.017 0.000 0.243 183 A C -2.250 175.269 177.584 -0.107 0.000 1.063 183 A CA -0.701 51.256 52.037 -0.133 0.000 0.757 183 A CB -0.828 18.108 19.000 -0.107 0.000 0.991 183 A HN 0.402 nan 8.150 nan 0.000 0.503 184 P HA 0.183 nan 4.420 nan 0.000 0.265 184 P C -2.398 174.879 177.300 -0.039 0.000 1.193 184 P CA -0.660 62.407 63.100 -0.056 0.000 0.765 184 P CB -0.365 31.307 31.700 -0.046 0.000 0.823 185 P HA -0.014 nan 4.420 nan 0.000 0.264 185 P C 0.260 177.559 177.300 -0.002 0.000 1.183 185 P CA 0.619 63.715 63.100 -0.005 0.000 0.763 185 P CB 0.385 32.090 31.700 0.007 0.000 0.807 186 E N 0.456 120.661 120.200 0.007 0.000 2.481 186 E HA 0.224 4.584 4.350 0.017 0.000 0.198 186 E C 0.134 176.742 176.600 0.014 0.000 1.027 186 E CA -0.053 56.352 56.400 0.009 0.000 0.900 186 E CB 0.654 30.360 29.700 0.011 0.000 0.993 186 E HN 0.145 nan 8.360 nan 0.000 0.482 187 V N 0.213 120.138 119.914 0.019 0.000 3.147 187 V HA 0.220 4.350 4.120 0.017 0.000 0.299 187 V C -1.347 174.758 176.094 0.019 0.000 1.302 187 V CA -1.002 61.308 62.300 0.018 0.000 1.015 187 V CB 2.206 34.042 31.823 0.023 0.000 1.086 187 V HN -0.198 nan 8.190 nan 0.000 0.437 188 V N 5.704 125.624 119.914 0.010 0.000 2.530 188 V HA 0.416 4.546 4.120 0.017 0.000 0.282 188 V C 0.259 176.351 176.094 -0.004 0.000 1.048 188 V CA -0.187 62.116 62.300 0.005 0.000 0.997 188 V CB 1.238 33.059 31.823 -0.004 0.000 0.987 188 V HN 0.879 nan 8.190 nan 0.000 0.477 189 M N 4.593 124.186 119.600 -0.012 0.000 2.080 189 M HA 0.348 4.838 4.480 0.017 0.000 0.350 189 M C -0.175 176.074 176.300 -0.085 0.000 1.173 189 M CA -0.303 54.960 55.300 -0.060 0.000 1.052 189 M CB 0.692 33.232 32.600 -0.100 0.000 1.577 189 M HN 0.713 nan 8.290 nan 0.000 0.455 190 D N 6.966 127.311 120.400 -0.091 0.000 2.520 190 D HA 0.026 4.676 4.640 0.017 0.000 0.243 190 D C -1.760 174.467 176.300 -0.121 0.000 1.160 190 D CA -1.139 52.805 54.000 -0.093 0.000 0.877 190 D CB 1.208 41.948 40.800 -0.100 0.000 1.150 190 D HN 0.430 nan 8.370 nan 0.000 0.494 191 P HA -0.067 nan 4.420 nan 0.000 0.218 191 P C 0.858 178.113 177.300 -0.074 0.000 1.149 191 P CA 1.155 64.216 63.100 -0.065 0.000 0.817 191 P CB 0.143 31.827 31.700 -0.027 0.000 0.785 192 A N -0.405 122.366 122.820 -0.083 0.000 1.930 192 A HA -0.072 4.258 4.320 0.017 0.000 0.215 192 A C 2.246 179.744 177.584 -0.142 0.000 1.176 192 A CA 0.801 52.785 52.037 -0.089 0.000 0.632 192 A CB -1.503 17.450 19.000 -0.078 0.000 0.819 192 A HN 0.104 nan 8.150 nan 0.000 0.445 193 L N -0.509 120.594 121.223 -0.200 0.000 2.012 193 L HA -0.225 4.125 4.340 0.017 0.000 0.210 193 L C 2.979 179.609 176.870 -0.401 0.000 1.073 193 L CA 1.629 56.254 54.840 -0.358 0.000 0.748 193 L CB -0.559 41.288 42.059 -0.352 0.000 0.891 193 L HN 0.452 nan 8.230 nan 0.000 0.431 194 A N -0.338 122.330 122.820 -0.253 0.000 1.908 194 A HA -0.227 4.104 4.320 0.017 0.000 0.218 194 A C 2.419 180.029 177.584 0.043 0.000 1.181 194 A CA 1.892 53.841 52.037 -0.146 0.000 0.627 194 A CB -0.771 18.033 19.000 -0.326 0.000 0.818 194 A HN 0.554 nan 8.150 nan 0.000 0.445 195 A N -1.022 121.808 122.820 0.015 0.000 1.902 195 A HA -0.209 4.121 4.320 0.017 0.000 0.217 195 A C 2.214 179.845 177.584 0.078 0.000 1.181 195 A CA 1.751 53.826 52.037 0.064 0.000 0.623 195 A CB -0.612 18.401 19.000 0.023 0.000 0.818 195 A HN 0.648 nan 8.150 nan 0.000 0.443 196 Q N -1.271 118.530 119.800 0.002 0.000 2.014 196 Q HA -0.258 4.092 4.340 0.017 0.000 0.207 196 Q C 1.923 178.016 176.000 0.155 0.000 0.993 196 Q CA 2.283 58.101 55.803 0.024 0.000 0.850 196 Q CB -0.379 28.292 28.738 -0.112 0.000 0.916 196 Q HN 0.685 nan 8.270 nan 0.000 0.417 197 Y N 1.201 121.550 120.300 0.082 0.000 2.151 197 Y HA -0.214 4.345 4.550 0.015 0.000 0.284 197 Y C 2.258 178.237 175.900 0.132 0.000 1.166 197 Y CA 1.602 59.761 58.100 0.097 0.000 1.163 197 Y CB -0.636 37.877 38.460 0.088 0.000 0.974 197 Y HN 0.320 nan 8.280 nan 0.000 0.511 198 E N -1.434 118.953 120.200 0.313 0.000 2.110 198 E HA -0.235 4.125 4.350 0.017 0.000 0.193 198 E C 2.192 178.918 176.600 0.210 0.000 0.988 198 E CA 1.145 57.691 56.400 0.244 0.000 0.804 198 E CB -0.312 29.525 29.700 0.229 0.000 0.745 198 E HN 0.544 nan 8.360 nan 0.000 0.458 199 H N 0.688 119.825 119.070 0.113 0.000 2.428 199 H HA -0.095 4.471 4.556 0.016 0.000 0.296 199 H C 1.102 176.476 175.328 0.077 0.000 1.062 199 H CA 1.265 57.361 56.048 0.080 0.000 1.350 199 H CB 0.384 30.181 29.762 0.059 0.000 1.403 199 H HN 0.096 nan 8.280 nan 0.000 0.533 200 D N 0.850 121.305 120.400 0.091 0.000 2.123 200 D HA -0.136 4.514 4.640 0.017 0.000 0.196 200 D C 2.559 178.857 176.300 -0.003 0.000 0.992 200 D CA 0.712 54.737 54.000 0.040 0.000 0.833 200 D CB -0.308 40.577 40.800 0.142 0.000 0.954 200 D HN 0.369 nan 8.370 nan 0.000 0.455 201 L N 0.713 121.960 121.223 0.040 0.000 2.046 201 L HA -0.142 4.208 4.340 0.017 0.000 0.208 201 L C 2.298 179.158 176.870 -0.016 0.000 1.077 201 L CA 1.145 56.000 54.840 0.025 0.000 0.747 201 L CB -0.303 41.809 42.059 0.088 0.000 0.896 201 L HN 0.036 nan 8.230 nan 0.000 0.432 202 E N -0.597 119.583 120.200 -0.033 0.000 2.106 202 E HA -0.164 4.196 4.350 0.017 0.000 0.192 202 E C 2.232 178.775 176.600 -0.095 0.000 0.984 202 E CA 1.128 57.495 56.400 -0.055 0.000 0.806 202 E CB -0.010 29.666 29.700 -0.040 0.000 0.750 202 E HN 0.293 nan 8.360 nan 0.000 0.458 203 V N 1.117 120.932 119.914 -0.164 0.000 2.591 203 V HA -0.121 4.009 4.120 0.017 0.000 0.249 203 V C 2.213 178.259 176.094 -0.080 0.000 1.053 203 V CA 1.457 63.669 62.300 -0.147 0.000 1.068 203 V CB -0.288 31.396 31.823 -0.232 0.000 0.689 203 V HN 0.269 nan 8.190 nan 0.000 0.462 204 A N -0.259 122.521 122.820 -0.066 0.000 1.930 204 A HA -0.263 4.067 4.320 0.017 0.000 0.217 204 A C 2.223 179.786 177.584 -0.035 0.000 1.175 204 A CA 1.830 53.841 52.037 -0.043 0.000 0.627 204 A CB -0.506 18.469 19.000 -0.041 0.000 0.815 204 A HN 0.599 nan 8.150 nan 0.000 0.443 205 Q N 0.234 120.012 119.800 -0.037 0.000 2.029 205 Q HA -0.281 4.069 4.340 0.017 0.000 0.209 205 Q C 2.079 178.066 176.000 -0.022 0.000 0.999 205 Q CA 3.342 59.128 55.803 -0.029 0.000 0.857 205 Q CB -0.632 28.088 28.738 -0.029 0.000 0.926 205 Q HN 0.687 nan 8.270 nan 0.000 0.415 206 T N -2.695 111.845 114.554 -0.024 0.000 2.995 206 T HA -0.033 4.327 4.350 0.017 0.000 0.269 206 T C 1.707 176.399 174.700 -0.014 0.000 1.091 206 T CA 1.446 63.536 62.100 -0.017 0.000 1.128 206 T CB -0.459 68.398 68.868 -0.018 0.000 0.891 206 T HN 0.353 nan 8.240 nan 0.000 0.492 207 T N 1.506 116.049 114.554 -0.018 0.000 2.985 207 T HA 0.327 4.687 4.350 0.017 0.000 0.266 207 T C 2.312 177.007 174.700 -0.008 0.000 1.076 207 T CA 0.782 62.874 62.100 -0.013 0.000 1.135 207 T CB -0.410 68.448 68.868 -0.017 0.000 0.890 207 T HN 0.592 nan 8.240 nan 0.000 0.480 208 A N 0.734 123.551 122.820 -0.005 0.000 2.021 208 A HA 0.314 4.644 4.320 0.017 0.000 0.216 208 A C 0.981 178.569 177.584 0.007 0.000 1.163 208 A CA 0.087 52.127 52.037 0.006 0.000 0.676 208 A CB -0.380 18.630 19.000 0.017 0.000 0.818 208 A HN 0.289 nan 8.150 nan 0.000 0.453 209 L N 0.432 121.656 121.223 0.002 0.000 2.453 209 L HA 0.008 4.358 4.340 0.017 0.000 0.283 209 L C -0.175 176.696 176.870 0.002 0.000 1.284 209 L CA -0.380 54.460 54.840 0.001 0.000 0.822 209 L CB -0.596 41.462 42.059 -0.002 0.000 1.081 209 L HN 0.253 nan 8.230 nan 0.000 0.562 210 P HA -0.070 nan 4.420 nan 0.000 0.196 210 P C -0.164 177.136 177.300 -0.000 0.000 1.065 210 P CA 0.361 63.461 63.100 0.001 0.000 0.803 210 P CB 0.168 31.869 31.700 0.000 0.000 0.673 211 D N -0.941 119.458 120.400 -0.000 0.000 3.082 211 D HA -0.111 4.539 4.640 0.017 0.000 0.216 211 D C -0.245 176.054 176.300 -0.001 0.000 1.114 211 D CA 0.514 54.514 54.000 -0.001 0.000 0.886 211 D CB -1.137 39.663 40.800 -0.001 0.000 1.096 211 D HN 0.513 nan 8.370 nan 0.000 0.431 212 E N 1.230 121.429 120.200 -0.001 0.000 2.114 212 E HA 0.222 4.582 4.350 0.017 0.000 0.266 212 E C -0.357 176.242 176.600 -0.002 0.000 0.896 212 E CA -0.683 55.716 56.400 -0.002 0.000 0.750 212 E CB 0.809 30.507 29.700 -0.002 0.000 1.121 212 E HN -0.037 nan 8.360 nan 0.000 0.413 213 D N 2.857 123.256 120.400 -0.002 0.000 2.406 213 D HA -0.039 4.611 4.640 0.017 0.000 0.234 213 D C 0.402 176.701 176.300 -0.002 0.000 1.196 213 D CA 1.156 55.155 54.000 -0.001 0.000 0.881 213 D CB 0.555 41.354 40.800 -0.001 0.000 1.205 213 D HN 0.696 nan 8.370 nan 0.000 0.453 214 D N -0.199 120.200 120.400 -0.002 0.000 2.765 214 D HA -0.159 4.491 4.640 0.017 0.000 0.189 214 D C -0.553 175.746 176.300 -0.002 0.000 0.939 214 D CA 0.261 54.259 54.000 -0.002 0.000 0.998 214 D CB -0.735 40.063 40.800 -0.003 0.000 1.044 214 D HN 0.441 nan 8.370 nan 0.000 0.457 215 D N 0.989 121.388 120.400 -0.002 0.000 2.425 215 D HA 0.197 4.847 4.640 0.017 0.000 0.247 215 D C 1.043 177.342 176.300 -0.001 0.000 1.147 215 D CA 0.108 54.107 54.000 -0.002 0.000 0.879 215 D CB 0.536 41.335 40.800 -0.001 0.000 1.179 215 D HN 0.330 nan 8.370 nan 0.000 0.456 216 L N 0.000 121.222 121.223 -0.002 0.000 2.949 216 L HA 0.000 4.350 4.340 0.017 0.000 0.249 216 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 216 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502