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 1h2i_1_B DATA FIRST_RESID 24 DATA SEQUENCE LCFGQCQYTA EEYQAIQKAL RQRLGPEYIS SRMAGGGQKV CYIEGHRVIN DATA SEQUENCE LANEMFGYNG WAHSITQQNV DFVDLNNGKF YVGVCAFVRV QLKDGSYHED DATA SEQUENCE VGYGVSEGLK SKALSLEKAR KEAVTDGLKR ALRSFGNALG NCILDKDYLR DATA SEQUENCE SLNKLPRQLP LEVDLTKAKR QDLEPSVEEA RYNSCR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.844 176.870 -0.044 0.000 1.165 24 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 24 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 25 C N -1.846 117.438 119.300 -0.025 0.000 2.644 25 C HA 0.481 4.941 4.460 0.000 0.000 0.330 25 C C 1.145 176.128 174.990 -0.011 0.000 1.606 25 C CA -0.928 58.094 59.018 0.006 0.000 2.115 25 C CB -0.247 27.512 27.740 0.032 0.000 1.990 25 C HN 0.381 nan 8.230 nan 0.000 0.581 26 F N 1.438 121.351 119.950 -0.061 0.000 2.608 26 F HA 0.434 4.961 4.527 0.000 0.000 0.380 26 F C 1.462 177.231 175.800 -0.051 0.000 1.083 26 F CA 2.043 60.003 58.000 -0.067 0.000 1.266 26 F CB 0.088 39.047 39.000 -0.069 0.000 1.076 26 F HN 1.246 nan 8.300 nan 0.000 0.574 27 G N 4.066 112.441 108.800 -0.708 0.000 2.213 27 G HA2 -0.306 3.654 3.960 0.000 0.000 0.236 27 G HA3 -0.306 3.654 3.960 0.000 0.000 0.236 27 G C 0.626 175.403 174.900 -0.205 0.000 0.991 27 G CA 0.401 45.297 45.100 -0.340 0.000 0.629 27 G HN 0.633 nan 8.290 nan 0.000 0.517 28 Q N -0.649 119.031 119.800 -0.200 0.000 2.149 28 Q HA 0.368 4.708 4.340 0.000 0.000 0.221 28 Q C 0.792 176.701 176.000 -0.152 0.000 0.807 28 Q CA -0.185 55.539 55.803 -0.132 0.000 1.000 28 Q CB 1.050 29.740 28.738 -0.080 0.000 1.157 28 Q HN 0.517 nan 8.270 nan 0.000 0.487 29 C N 1.265 120.426 119.300 -0.232 0.000 2.500 29 C HA 0.330 4.790 4.460 0.000 0.000 0.367 29 C C 0.272 175.130 174.990 -0.220 0.000 1.283 29 C CA -0.198 58.678 59.018 -0.237 0.000 2.456 29 C CB 0.792 28.328 27.740 -0.340 0.000 2.457 29 C HN 0.405 nan 8.230 nan 0.000 0.632 30 Q N 0.183 119.874 119.800 -0.182 0.000 2.347 30 Q HA 0.395 4.735 4.340 0.000 0.000 0.271 30 Q C -1.754 174.188 176.000 -0.096 0.000 1.064 30 Q CA -0.448 55.296 55.803 -0.097 0.000 0.800 30 Q CB 1.231 29.944 28.738 -0.042 0.000 1.304 30 Q HN 0.741 nan 8.270 nan 0.000 0.438 31 Y N 1.181 121.484 120.300 0.005 0.000 2.411 31 Y HA 0.056 4.606 4.550 0.000 0.000 0.333 31 Y C 1.080 177.011 175.900 0.052 0.000 1.186 31 Y CA 0.492 58.622 58.100 0.049 0.000 1.381 31 Y CB 1.005 39.539 38.460 0.122 0.000 1.273 31 Y HN 0.537 nan 8.280 nan 0.000 0.546 32 T N -0.726 113.957 114.554 0.215 0.000 2.899 32 T HA 0.365 4.715 4.350 0.000 0.000 0.295 32 T C 1.255 176.076 174.700 0.202 0.000 1.033 32 T CA -0.387 61.801 62.100 0.147 0.000 1.084 32 T CB 1.434 70.364 68.868 0.103 0.000 0.979 32 T HN 0.801 nan 8.240 nan 0.000 0.532 33 A N 0.848 123.758 122.820 0.150 0.000 1.917 33 A HA -0.159 4.161 4.320 0.000 0.000 0.219 33 A C 2.308 180.005 177.584 0.188 0.000 1.182 33 A CA 1.982 54.129 52.037 0.183 0.000 0.633 33 A CB -1.054 18.015 19.000 0.114 0.000 0.819 33 A HN 1.021 nan 8.150 nan 0.000 0.448 34 E N -0.823 119.452 120.200 0.125 0.000 2.047 34 E HA -0.224 4.126 4.350 0.000 0.000 0.191 34 E C 2.111 178.757 176.600 0.076 0.000 0.987 34 E CA 1.314 57.764 56.400 0.084 0.000 0.799 34 E CB -0.121 29.616 29.700 0.061 0.000 0.752 34 E HN 0.792 nan 8.360 nan 0.000 0.449 35 E N -0.507 119.770 120.200 0.128 0.000 2.072 35 E HA -0.212 4.138 4.350 0.000 0.000 0.191 35 E C 2.031 178.665 176.600 0.056 0.000 0.985 35 E CA 0.869 57.350 56.400 0.134 0.000 0.801 35 E CB -0.243 29.617 29.700 0.266 0.000 0.750 35 E HN 0.302 nan 8.360 nan 0.000 0.452 36 Y N 1.585 121.907 120.300 0.036 0.000 2.128 36 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 36 Y C 2.260 178.113 175.900 -0.079 0.000 1.154 36 Y CA 2.369 60.409 58.100 -0.101 0.000 1.149 36 Y CB -0.469 37.974 38.460 -0.030 0.000 0.976 36 Y HN 0.064 nan 8.280 nan 0.000 0.505 37 Q N 0.001 119.564 119.800 -0.395 0.000 2.079 37 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 37 Q C 2.367 178.171 176.000 -0.327 0.000 0.974 37 Q CA 1.421 56.969 55.803 -0.425 0.000 0.840 37 Q CB -0.334 28.353 28.738 -0.085 0.000 0.898 37 Q HN 0.627 nan 8.270 nan 0.000 0.430 38 A N 0.790 123.489 122.820 -0.202 0.000 1.902 38 A HA -0.155 4.165 4.320 0.000 0.000 0.217 38 A C 1.973 179.436 177.584 -0.202 0.000 1.181 38 A CA 1.187 53.133 52.037 -0.153 0.000 0.623 38 A CB -0.591 18.359 19.000 -0.084 0.000 0.818 38 A HN 0.446 nan 8.150 nan 0.000 0.443 39 I N -1.001 119.419 120.570 -0.250 0.000 2.202 39 I HA -0.246 3.924 4.170 0.000 0.000 0.242 39 I C 2.804 178.752 176.117 -0.283 0.000 1.091 39 I CA 1.145 62.287 61.300 -0.264 0.000 1.368 39 I CB -0.359 37.486 38.000 -0.258 0.000 1.058 39 I HN 0.323 nan 8.210 nan 0.000 0.410 40 Q N 1.268 120.818 119.800 -0.417 0.000 2.077 40 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 40 Q C 2.181 178.053 176.000 -0.213 0.000 0.989 40 Q CA 1.902 57.501 55.803 -0.340 0.000 0.853 40 Q CB -0.177 28.251 28.738 -0.517 0.000 0.907 40 Q HN 0.499 nan 8.270 nan 0.000 0.418 41 K N -0.358 119.915 120.400 -0.213 0.000 2.001 41 K HA -0.058 4.262 4.320 0.000 0.000 0.208 41 K C 2.081 178.603 176.600 -0.130 0.000 1.048 41 K CA 1.137 57.339 56.287 -0.141 0.000 0.932 41 K CB -0.240 32.188 32.500 -0.121 0.000 0.715 41 K HN 0.165 nan 8.250 nan 0.000 0.437 42 A N 1.464 124.194 122.820 -0.149 0.000 1.940 42 A HA -0.159 4.161 4.320 0.000 0.000 0.219 42 A C 2.098 179.589 177.584 -0.156 0.000 1.176 42 A CA 1.350 53.299 52.037 -0.147 0.000 0.631 42 A CB -0.746 18.153 19.000 -0.168 0.000 0.814 42 A HN 0.192 nan 8.150 nan 0.000 0.446 43 L N -1.055 120.073 121.223 -0.159 0.000 2.191 43 L HA -0.188 4.152 4.340 0.000 0.000 0.212 43 L C 2.732 179.534 176.870 -0.113 0.000 1.103 43 L CA 1.124 55.883 54.840 -0.135 0.000 0.769 43 L CB -0.420 41.591 42.059 -0.081 0.000 0.908 43 L HN 0.388 nan 8.230 nan 0.000 0.438 44 R N -0.107 120.332 120.500 -0.101 0.000 2.148 44 R HA -0.076 4.264 4.340 0.000 0.000 0.227 44 R C 0.567 176.811 176.300 -0.094 0.000 1.103 44 R CA 0.366 56.414 56.100 -0.086 0.000 0.983 44 R CB -0.230 30.029 30.300 -0.070 0.000 0.874 44 R HN 0.514 nan 8.270 nan 0.000 0.451 45 Q N 1.359 121.098 119.800 -0.102 0.000 2.361 45 Q HA 0.043 4.383 4.340 0.000 0.000 0.276 45 Q C -0.126 175.802 176.000 -0.121 0.000 1.022 45 Q CA 0.360 56.108 55.803 -0.093 0.000 0.898 45 Q CB 0.587 29.272 28.738 -0.089 0.000 1.246 45 Q HN 0.054 nan 8.270 nan 0.000 0.410 46 R N 1.781 122.228 120.500 -0.088 0.000 2.528 46 R HA 0.447 4.787 4.340 0.000 0.000 0.271 46 R C -0.142 176.119 176.300 -0.064 0.000 1.056 46 R CA -0.584 55.437 56.100 -0.132 0.000 1.117 46 R CB 0.459 30.744 30.300 -0.025 0.000 1.085 46 R HN 0.549 nan 8.270 nan 0.000 0.530 47 L N -0.395 120.782 121.223 -0.077 0.000 2.325 47 L HA 0.540 4.880 4.340 0.000 0.000 0.279 47 L C 0.896 177.914 176.870 0.247 0.000 1.054 47 L CA -0.984 53.861 54.840 0.008 0.000 0.804 47 L CB 0.819 42.699 42.059 -0.298 0.000 1.200 47 L HN 0.592 nan 8.230 nan 0.000 0.436 48 G N 1.338 110.309 108.800 0.286 0.000 2.716 48 G HA2 0.237 4.197 3.960 0.000 0.000 0.251 48 G HA3 0.237 4.197 3.960 0.000 0.000 0.251 48 G C -1.779 173.237 174.900 0.193 0.000 1.224 48 G CA -0.873 44.356 45.100 0.216 0.000 0.891 48 G HN 0.593 nan 8.290 nan 0.000 0.561 49 P HA -0.076 nan 4.420 nan 0.000 0.221 49 P C 1.635 178.926 177.300 -0.015 0.000 1.145 49 P CA 1.140 64.250 63.100 0.016 0.000 0.795 49 P CB 0.189 31.876 31.700 -0.021 0.000 0.775 50 E N -1.390 118.774 120.200 -0.060 0.000 2.409 50 E HA -0.177 4.173 4.350 0.000 0.000 0.198 50 E C 1.115 177.530 176.600 -0.308 0.000 1.024 50 E CA 1.215 57.498 56.400 -0.195 0.000 0.861 50 E CB -1.020 28.519 29.700 -0.269 0.000 0.788 50 E HN 0.424 nan 8.360 nan 0.000 0.521 51 Y N 0.643 120.918 120.300 -0.042 0.000 2.503 51 Y HA 0.147 4.697 4.550 0.000 0.000 0.277 51 Y C 1.175 177.017 175.900 -0.098 0.000 1.102 51 Y CA -0.312 57.748 58.100 -0.066 0.000 1.261 51 Y CB 0.539 38.971 38.460 -0.046 0.000 1.096 51 Y HN -0.087 nan 8.280 nan 0.000 0.546 52 I N 1.172 121.780 120.570 0.062 0.000 2.428 52 I HA 0.184 4.354 4.170 0.000 0.000 0.289 52 I C 0.433 176.457 176.117 -0.155 0.000 1.019 52 I CA -0.354 60.923 61.300 -0.038 0.000 1.351 52 I CB 0.523 38.534 38.000 0.018 0.000 1.412 52 I HN -0.001 nan 8.210 nan 0.000 0.513 53 S N 4.005 119.499 115.700 -0.343 0.000 2.704 53 S HA 0.914 5.384 4.470 0.000 0.000 0.296 53 S C -0.392 173.953 174.600 -0.426 0.000 1.138 53 S CA -0.688 57.270 58.200 -0.403 0.000 0.875 53 S CB 2.255 65.163 63.200 -0.486 0.000 1.151 53 S HN 0.713 nan 8.310 nan 0.000 0.500 54 S N -0.384 115.218 115.700 -0.163 0.000 2.607 54 S HA 0.888 5.358 4.470 0.000 0.000 0.273 54 S C -0.949 173.800 174.600 0.248 0.000 1.148 54 S CA -1.208 57.047 58.200 0.092 0.000 0.833 54 S CB 1.710 64.941 63.200 0.051 0.000 1.130 54 S HN 1.235 nan 8.310 nan 0.000 0.470 55 R N -0.273 120.387 120.500 0.267 0.000 2.831 55 R HA 0.691 5.031 4.340 0.000 0.000 0.266 55 R C -1.290 175.075 176.300 0.107 0.000 1.051 55 R CA -1.126 55.083 56.100 0.181 0.000 0.943 55 R CB 0.819 31.215 30.300 0.160 0.000 1.228 55 R HN 0.483 nan 8.270 nan 0.000 0.467 56 M N 1.853 121.497 119.600 0.073 0.000 2.080 56 M HA 0.394 4.874 4.480 0.000 0.000 0.350 56 M C -0.172 176.154 176.300 0.043 0.000 1.173 56 M CA -0.710 54.622 55.300 0.053 0.000 1.052 56 M CB 1.051 33.677 32.600 0.043 0.000 1.577 56 M HN 0.888 nan 8.290 nan 0.000 0.455 57 A N 2.963 125.807 122.820 0.041 0.000 2.313 57 A HA 0.572 4.892 4.320 0.000 0.000 0.261 57 A C 1.355 178.958 177.584 0.031 0.000 1.090 57 A CA 0.172 52.229 52.037 0.034 0.000 0.807 57 A CB -0.104 18.915 19.000 0.032 0.000 1.055 57 A HN 0.987 nan 8.150 nan 0.000 0.492 58 G N 0.430 109.248 108.800 0.031 0.000 2.442 58 G HA2 -0.035 3.925 3.960 0.000 0.000 0.219 58 G HA3 -0.035 3.925 3.960 0.000 0.000 0.219 58 G C 1.175 176.090 174.900 0.025 0.000 1.141 58 G CA 1.109 46.227 45.100 0.031 0.000 0.763 58 G HN 1.330 nan 8.290 nan 0.000 0.554 59 G N 0.058 108.872 108.800 0.022 0.000 3.094 59 G HA2 0.374 4.334 3.960 0.000 0.000 0.208 59 G HA3 0.374 4.334 3.960 0.000 0.000 0.208 59 G C 1.198 176.109 174.900 0.019 0.000 1.189 59 G CA 0.451 45.562 45.100 0.018 0.000 0.856 59 G HN 1.338 nan 8.290 nan 0.000 0.510 60 G N -0.156 108.657 108.800 0.022 0.000 2.305 60 G HA2 -0.226 3.734 3.960 0.000 0.000 0.287 60 G HA3 -0.226 3.734 3.960 0.000 0.000 0.287 60 G C 0.110 175.023 174.900 0.022 0.000 1.036 60 G CA 0.556 45.669 45.100 0.021 0.000 0.887 60 G HN 1.066 nan 8.290 nan 0.000 0.505 61 Q N -1.153 118.662 119.800 0.025 0.000 2.347 61 Q HA 0.658 4.998 4.340 0.000 0.000 0.271 61 Q C -0.109 175.912 176.000 0.036 0.000 1.064 61 Q CA -1.247 54.572 55.803 0.027 0.000 0.800 61 Q CB 2.086 30.837 28.738 0.023 0.000 1.304 61 Q HN 0.174 nan 8.270 nan 0.000 0.438 62 K N 1.619 122.041 120.400 0.036 0.000 2.489 62 K HA 0.179 4.499 4.320 0.000 0.000 0.278 62 K C -1.149 175.488 176.600 0.062 0.000 1.000 62 K CA 0.026 56.342 56.287 0.048 0.000 1.012 62 K CB 0.573 33.094 32.500 0.035 0.000 0.903 62 K HN 0.535 nan 8.250 nan 0.000 0.485 63 V N 5.247 125.217 119.914 0.094 0.000 2.482 63 V HA 0.180 4.300 4.120 0.000 0.000 0.295 63 V C -0.373 175.840 176.094 0.199 0.000 1.026 63 V CA -1.005 61.368 62.300 0.121 0.000 0.856 63 V CB 1.443 33.330 31.823 0.107 0.000 1.001 63 V HN 0.906 nan 8.190 nan 0.000 0.424 64 C N 5.564 124.964 119.300 0.165 0.000 2.405 64 C HA 0.854 5.314 4.460 0.000 0.000 0.365 64 C C -0.215 174.933 174.990 0.263 0.000 1.233 64 C CA -0.507 58.605 59.018 0.157 0.000 2.230 64 C CB -0.113 27.680 27.740 0.088 0.000 2.443 64 C HN 0.945 nan 8.230 nan 0.000 0.556 65 Y N -0.238 120.092 120.300 0.050 0.000 2.713 65 Y HA 0.774 5.324 4.550 0.000 0.000 0.335 65 Y C -1.371 174.555 175.900 0.043 0.000 1.222 65 Y CA -1.514 56.612 58.100 0.042 0.000 1.061 65 Y CB 0.428 38.908 38.460 0.034 0.000 1.314 65 Y HN 0.485 nan 8.280 nan 0.000 0.453 66 I N 2.142 122.786 120.570 0.123 0.000 2.412 66 I HA 0.341 4.511 4.170 0.000 0.000 0.296 66 I C -0.478 175.720 176.117 0.134 0.000 0.987 66 I CA -0.875 60.434 61.300 0.015 0.000 1.180 66 I CB 1.792 39.806 38.000 0.023 0.000 1.340 66 I HN 0.613 nan 8.210 nan 0.000 0.455 67 E N 3.268 123.479 120.200 0.019 0.000 2.373 67 E HA 0.112 4.462 4.350 0.000 0.000 0.267 67 E C 1.090 177.689 176.600 -0.002 0.000 1.032 67 E CA 0.010 56.470 56.400 0.100 0.000 0.889 67 E CB 1.176 30.910 29.700 0.057 0.000 0.984 67 E HN 0.855 nan 8.360 nan 0.000 0.425 68 G N 2.820 111.680 108.800 0.100 0.000 2.505 68 G HA2 -0.350 3.610 3.960 0.000 0.000 0.220 68 G HA3 -0.350 3.610 3.960 0.000 0.000 0.220 68 G C 1.268 176.209 174.900 0.067 0.000 1.145 68 G CA 1.399 46.549 45.100 0.083 0.000 0.761 68 G HN 0.824 nan 8.290 nan 0.000 0.571 69 H N 0.157 119.281 119.070 0.090 0.000 2.457 69 H HA 0.119 4.675 4.556 0.000 0.000 0.294 69 H C 2.321 177.703 175.328 0.090 0.000 1.064 69 H CA 1.022 57.122 56.048 0.088 0.000 1.330 69 H CB -0.273 29.534 29.762 0.075 0.000 1.395 69 H HN 0.287 nan 8.280 nan 0.000 0.541 70 R N 0.694 120.926 120.500 -0.446 0.000 2.073 70 R HA -0.008 4.332 4.340 0.000 0.000 0.229 70 R C 2.608 178.889 176.300 -0.031 0.000 1.120 70 R CA 1.068 57.057 56.100 -0.185 0.000 0.967 70 R CB -0.245 29.971 30.300 -0.140 0.000 0.862 70 R HN 0.216 nan 8.270 nan 0.000 0.436 71 V N 1.666 121.546 119.914 -0.057 0.000 2.343 71 V HA -0.220 3.900 4.120 0.000 0.000 0.247 71 V C 2.373 178.412 176.094 -0.091 0.000 1.051 71 V CA 1.568 63.822 62.300 -0.077 0.000 1.036 71 V CB -0.392 31.392 31.823 -0.065 0.000 0.654 71 V HN 0.215 nan 8.190 nan 0.000 0.451 72 I N 0.465 121.036 120.570 0.002 0.000 2.179 72 I HA -0.239 3.931 4.170 0.000 0.000 0.242 72 I C 2.355 178.537 176.117 0.109 0.000 1.088 72 I CA 1.516 62.875 61.300 0.097 0.000 1.357 72 I CB -0.444 37.696 38.000 0.234 0.000 1.051 72 I HN 0.352 nan 8.210 nan 0.000 0.409 73 N N 0.619 119.380 118.700 0.102 0.000 2.244 73 N HA -0.096 4.644 4.740 0.000 0.000 0.183 73 N C 1.924 177.455 175.510 0.034 0.000 1.016 73 N CA 1.093 54.207 53.050 0.107 0.000 0.866 73 N CB -0.301 38.259 38.487 0.121 0.000 0.980 73 N HN 0.309 nan 8.380 nan 0.000 0.430 74 L N 0.643 121.846 121.223 -0.032 0.000 2.017 74 L HA -0.146 4.194 4.340 0.000 0.000 0.208 74 L C 2.383 179.121 176.870 -0.221 0.000 1.073 74 L CA 1.310 56.075 54.840 -0.125 0.000 0.745 74 L CB -0.476 41.464 42.059 -0.199 0.000 0.894 74 L HN 0.110 nan 8.230 nan 0.000 0.432 75 A N 0.021 122.662 122.820 -0.298 0.000 1.883 75 A HA -0.233 4.087 4.320 0.000 0.000 0.217 75 A C 2.055 179.523 177.584 -0.193 0.000 1.186 75 A CA 2.005 53.739 52.037 -0.506 0.000 0.624 75 A CB -0.647 17.622 19.000 -1.218 0.000 0.822 75 A HN 0.458 nan 8.150 nan 0.000 0.444 76 N N -0.029 118.751 118.700 0.132 0.000 2.166 76 N HA -0.127 4.613 4.740 0.000 0.000 0.186 76 N C 1.536 177.168 175.510 0.203 0.000 1.019 76 N CA 1.423 54.712 53.050 0.398 0.000 0.856 76 N CB -0.297 38.436 38.487 0.410 0.000 0.993 76 N HN 0.483 nan 8.380 nan 0.000 0.426 77 E N 0.224 120.461 120.200 0.062 0.000 2.158 77 E HA -0.063 4.287 4.350 0.000 0.000 0.191 77 E C 1.819 178.363 176.600 -0.094 0.000 0.982 77 E CA 0.347 56.755 56.400 0.013 0.000 0.823 77 E CB -0.144 29.556 29.700 -0.001 0.000 0.766 77 E HN 0.271 nan 8.360 nan 0.000 0.468 78 M N -0.521 118.915 119.600 -0.274 0.000 2.156 78 M HA -0.031 4.449 4.480 0.000 0.000 0.264 78 M C 1.040 177.014 176.300 -0.543 0.000 1.067 78 M CA 1.470 56.431 55.300 -0.566 0.000 1.131 78 M CB -0.016 31.970 32.600 -1.025 0.000 1.368 78 M HN -0.020 nan 8.290 nan 0.000 0.416 79 F N -0.242 119.723 119.950 0.025 0.000 2.706 79 F HA 0.587 5.114 4.527 0.000 0.000 0.308 79 F C 1.133 177.041 175.800 0.179 0.000 1.095 79 F CA 0.049 58.123 58.000 0.123 0.000 1.244 79 F CB -0.372 38.730 39.000 0.169 0.000 1.063 79 F HN 0.213 nan 8.300 nan 0.000 0.582 80 G N 0.436 109.431 108.800 0.326 0.000 2.719 80 G HA2 -0.277 3.683 3.960 0.000 0.000 0.686 80 G HA3 -0.277 3.683 3.960 0.000 0.000 0.686 80 G C 0.169 175.242 174.900 0.289 0.000 1.201 80 G CA -0.378 44.862 45.100 0.235 0.000 0.768 80 G HN 0.381 nan 8.290 nan 0.000 0.629 81 Y N -0.434 120.007 120.300 0.235 0.000 2.403 81 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 81 Y C 1.820 177.766 175.900 0.077 0.000 1.143 81 Y CA 1.746 59.951 58.100 0.176 0.000 1.257 81 Y CB -0.255 38.268 38.460 0.105 0.000 0.984 81 Y HN 0.690 nan 8.280 nan 0.000 0.550 82 N N -0.494 117.843 118.700 -0.606 0.000 2.238 82 N HA 0.258 4.998 4.740 0.000 0.000 0.222 82 N C 1.340 176.861 175.510 0.019 0.000 1.133 82 N CA 0.228 53.054 53.050 -0.373 0.000 0.854 82 N CB 0.307 38.428 38.487 -0.610 0.000 1.041 82 N HN 0.319 nan 8.380 nan 0.000 0.510 83 G N 0.140 109.039 108.800 0.165 0.000 3.044 83 G HA2 0.086 4.046 3.960 0.000 0.000 0.223 83 G HA3 0.086 4.046 3.960 0.000 0.000 0.223 83 G C -0.245 174.921 174.900 0.444 0.000 1.123 83 G CA -0.384 44.897 45.100 0.301 0.000 0.765 83 G HN 0.492 nan 8.290 nan 0.000 0.546 84 W N -1.138 120.321 121.300 0.266 0.000 3.083 84 W HA 0.802 5.462 4.660 0.000 0.000 0.333 84 W C -1.228 175.373 176.519 0.137 0.000 1.217 84 W CA -1.695 55.755 57.345 0.175 0.000 1.170 84 W CB 1.055 30.505 29.460 -0.017 0.000 1.437 84 W HN 0.190 nan 8.180 nan 0.000 0.557 85 A N 2.487 125.354 122.820 0.077 0.000 2.594 85 A HA 0.837 5.157 4.320 0.000 0.000 0.291 85 A C -1.478 176.209 177.584 0.172 0.000 1.105 85 A CA -0.654 51.225 52.037 -0.262 0.000 0.694 85 A CB 2.054 20.729 19.000 -0.542 0.000 1.291 85 A HN 1.246 nan 8.150 nan 0.000 0.410 86 H N -0.665 118.360 119.070 -0.077 0.000 3.046 86 H HA 0.819 5.375 4.556 0.000 0.000 0.363 86 H C -1.215 174.128 175.328 0.025 0.000 1.203 86 H CA -0.067 56.038 56.048 0.095 0.000 1.169 86 H CB 1.379 31.292 29.762 0.251 0.000 1.851 86 H HN 1.152 nan 8.280 nan 0.000 0.546 87 S N 2.207 117.914 115.700 0.012 0.000 2.627 87 S HA 0.630 5.100 4.470 0.000 0.000 0.283 87 S C -0.623 174.013 174.600 0.059 0.000 1.127 87 S CA -1.001 57.159 58.200 -0.066 0.000 0.863 87 S CB 1.671 64.842 63.200 -0.048 0.000 1.121 87 S HN 0.545 nan 8.310 nan 0.000 0.479 88 I N 2.747 123.337 120.570 0.035 0.000 2.306 88 I HA 0.216 4.386 4.170 0.000 0.000 0.288 88 I C 1.622 177.789 176.117 0.083 0.000 1.036 88 I CA -0.484 60.869 61.300 0.088 0.000 1.221 88 I CB 1.461 39.500 38.000 0.065 0.000 1.385 88 I HN 1.024 nan 8.210 nan 0.000 0.472 89 T N 2.049 116.678 114.554 0.125 0.000 2.821 89 T HA -0.085 4.265 4.350 0.000 0.000 0.267 89 T C 0.683 175.439 174.700 0.093 0.000 1.046 89 T CA 0.815 62.969 62.100 0.091 0.000 1.139 89 T CB 0.138 69.060 68.868 0.090 0.000 0.871 89 T HN 0.617 nan 8.240 nan 0.000 0.454 90 Q N -0.331 119.578 119.800 0.182 0.000 2.545 90 Q HA 0.342 4.682 4.340 0.000 0.000 0.273 90 Q C -2.301 173.844 176.000 0.243 0.000 0.975 90 Q CA -0.680 55.228 55.803 0.175 0.000 0.876 90 Q CB 2.011 30.824 28.738 0.124 0.000 1.472 90 Q HN 0.415 nan 8.270 nan 0.000 0.389 91 Q N 2.731 122.615 119.800 0.141 0.000 2.304 91 Q HA 0.451 4.791 4.340 0.000 0.000 0.270 91 Q C -1.801 174.243 176.000 0.074 0.000 1.035 91 Q CA -0.504 55.354 55.803 0.091 0.000 0.781 91 Q CB 1.633 30.384 28.738 0.022 0.000 1.261 91 Q HN 0.610 nan 8.270 nan 0.000 0.444 92 N N 3.400 122.144 118.700 0.073 0.000 2.346 92 N HA 0.271 5.011 4.740 0.000 0.000 0.289 92 N C -1.401 174.100 175.510 -0.015 0.000 1.027 92 N CA -0.269 52.815 53.050 0.057 0.000 0.864 92 N CB 2.014 40.582 38.487 0.135 0.000 1.370 92 N HN 0.388 nan 8.380 nan 0.000 0.481 93 V N 3.990 123.883 119.914 -0.035 0.000 2.415 93 V HA 0.045 4.165 4.120 0.000 0.000 0.267 93 V C 0.946 177.015 176.094 -0.043 0.000 1.042 93 V CA -0.074 62.171 62.300 -0.092 0.000 1.000 93 V CB 0.949 32.719 31.823 -0.089 0.000 1.015 93 V HN 0.656 nan 8.190 nan 0.000 0.478 94 D N 4.159 124.518 120.400 -0.069 0.000 2.149 94 D HA 0.062 4.702 4.640 0.000 0.000 0.201 94 D C 0.130 176.556 176.300 0.210 0.000 0.972 94 D CA 1.566 55.632 54.000 0.110 0.000 0.835 94 D CB 0.211 41.175 40.800 0.273 0.000 0.966 94 D HN 0.596 nan 8.370 nan 0.000 0.476 95 F N -3.022 116.978 119.950 0.084 0.000 2.746 95 F HA 0.439 4.966 4.527 0.000 0.000 0.311 95 F C -1.805 174.050 175.800 0.092 0.000 1.135 95 F CA -1.359 56.694 58.000 0.089 0.000 0.954 95 F CB 0.979 40.042 39.000 0.106 0.000 1.276 95 F HN -0.379 nan 8.300 nan 0.000 0.440 96 V N 2.607 122.670 119.914 0.249 0.000 2.385 96 V HA 0.380 4.500 4.120 0.000 0.000 0.277 96 V C -1.332 174.997 176.094 0.392 0.000 1.012 96 V CA -0.413 62.020 62.300 0.221 0.000 0.832 96 V CB 1.082 32.950 31.823 0.075 0.000 1.028 96 V HN 0.732 nan 8.190 nan 0.000 0.436 97 D N 3.539 124.263 120.400 0.541 0.000 2.168 97 D HA 0.514 5.154 4.640 0.000 0.000 0.246 97 D C -0.434 176.134 176.300 0.446 0.000 1.050 97 D CA -0.269 53.992 54.000 0.434 0.000 0.857 97 D CB 2.747 43.763 40.800 0.360 0.000 1.169 97 D HN 0.402 nan 8.370 nan 0.000 0.453 98 L N 2.336 123.710 121.223 0.252 0.000 2.301 98 L HA 0.363 4.703 4.340 0.000 0.000 0.278 98 L C -0.025 176.861 176.870 0.026 0.000 1.022 98 L CA 0.037 54.875 54.840 -0.004 0.000 0.854 98 L CB 0.346 42.343 42.059 -0.105 0.000 1.226 98 L HN 0.269 nan 8.230 nan 0.000 0.429 99 N N 3.147 121.899 118.700 0.087 0.000 2.205 99 N HA 0.201 4.941 4.740 0.000 0.000 0.201 99 N C -0.297 175.206 175.510 -0.011 0.000 1.128 99 N CA 0.010 53.061 53.050 0.002 0.000 0.867 99 N CB 0.366 38.766 38.487 -0.146 0.000 0.996 99 N HN 0.730 nan 8.380 nan 0.000 0.503 100 N N -1.250 117.445 118.700 -0.009 0.000 2.451 100 N HA 0.024 4.764 4.740 0.000 0.000 0.233 100 N C 0.534 176.003 175.510 -0.070 0.000 1.718 100 N CA -0.182 52.856 53.050 -0.020 0.000 1.506 100 N CB -0.030 38.469 38.487 0.020 0.000 1.111 100 N HN -0.043 nan 8.380 nan 0.000 1.023 101 G N 0.317 109.071 108.800 -0.076 0.000 3.519 101 G HA2 0.320 4.280 3.960 0.000 0.000 0.269 101 G HA3 0.320 4.280 3.960 0.000 0.000 0.269 101 G C -0.186 174.576 174.900 -0.230 0.000 1.028 101 G CA -0.037 44.982 45.100 -0.135 0.000 0.809 101 G HN 0.114 nan 8.290 nan 0.000 0.521 102 K N 0.050 120.325 120.400 -0.207 0.000 2.267 102 K HA 0.625 4.945 4.320 0.000 0.000 0.246 102 K C -1.376 174.999 176.600 -0.375 0.000 0.954 102 K CA -0.763 55.379 56.287 -0.242 0.000 0.824 102 K CB 2.085 34.539 32.500 -0.077 0.000 1.167 102 K HN 0.018 nan 8.250 nan 0.000 0.431 103 F N 1.223 121.063 119.950 -0.184 0.000 2.422 103 F HA 0.365 4.892 4.527 0.000 0.000 0.333 103 F C -0.445 175.025 175.800 -0.550 0.000 1.095 103 F CA -0.568 57.330 58.000 -0.171 0.000 1.038 103 F CB 0.899 39.851 39.000 -0.080 0.000 1.156 103 F HN 0.320 nan 8.300 nan 0.000 0.483 104 Y N 1.738 122.238 120.300 0.334 0.000 2.326 104 Y HA 0.611 5.161 4.550 0.000 0.000 0.329 104 Y C -0.779 175.342 175.900 0.368 0.000 0.973 104 Y CA -1.131 57.167 58.100 0.330 0.000 1.162 104 Y CB 1.672 40.331 38.460 0.331 0.000 1.147 104 Y HN 0.201 nan 8.280 nan 0.000 0.456 105 V N 2.371 122.374 119.914 0.148 0.000 2.588 105 V HA 0.851 4.971 4.120 0.000 0.000 0.304 105 V C 0.018 175.819 176.094 -0.487 0.000 1.042 105 V CA -0.901 61.239 62.300 -0.266 0.000 0.877 105 V CB 2.029 33.739 31.823 -0.188 0.000 0.996 105 V HN 0.885 nan 8.190 nan 0.000 0.425 106 G N 2.887 111.009 108.800 -1.129 0.000 2.557 106 G HA2 0.663 4.623 3.960 0.000 0.000 0.310 106 G HA3 0.663 4.623 3.960 0.000 0.000 0.310 106 G C -1.375 173.144 174.900 -0.634 0.000 1.328 106 G CA -0.489 44.231 45.100 -0.635 0.000 0.945 106 G HN 0.554 nan 8.290 nan 0.000 0.494 107 V N 1.600 121.010 119.914 -0.839 0.000 2.709 107 V HA 0.568 4.688 4.120 0.000 0.000 0.308 107 V C 0.170 175.702 176.094 -0.937 0.000 1.062 107 V CA -0.877 61.022 62.300 -0.668 0.000 0.901 107 V CB 1.676 33.254 31.823 -0.408 0.000 1.003 107 V HN 1.146 nan 8.190 nan 0.000 0.425 108 C N 2.606 121.616 119.300 -0.484 0.000 2.493 108 C HA 1.025 5.485 4.460 0.000 0.000 0.326 108 C C 0.084 174.929 174.990 -0.242 0.000 1.200 108 C CA -0.631 58.188 59.018 -0.331 0.000 1.739 108 C CB 0.597 28.311 27.740 -0.044 0.000 2.300 108 C HN 1.251 nan 8.230 nan 0.000 0.500 109 A N 1.895 124.526 122.820 -0.314 0.000 2.414 109 A HA 0.870 5.190 4.320 0.000 0.000 0.306 109 A C -1.341 175.999 177.584 -0.406 0.000 1.054 109 A CA -0.389 51.526 52.037 -0.204 0.000 0.724 109 A CB 0.814 19.762 19.000 -0.086 0.000 1.267 109 A HN 0.814 nan 8.150 nan 0.000 0.418 110 F N 1.622 121.604 119.950 0.054 0.000 2.375 110 F HA 0.513 5.040 4.527 0.000 0.000 0.361 110 F C -0.014 175.836 175.800 0.083 0.000 1.117 110 F CA -0.521 57.520 58.000 0.069 0.000 1.037 110 F CB 2.077 41.112 39.000 0.060 0.000 1.192 110 F HN 0.260 nan 8.300 nan 0.000 0.452 111 V N 4.307 124.336 119.914 0.191 0.000 2.417 111 V HA 0.493 4.613 4.120 0.000 0.000 0.291 111 V C -0.180 176.053 176.094 0.231 0.000 1.024 111 V CA -0.960 61.465 62.300 0.209 0.000 0.861 111 V CB 1.782 33.721 31.823 0.194 0.000 0.985 111 V HN 0.639 nan 8.190 nan 0.000 0.436 112 R N 3.030 123.671 120.500 0.235 0.000 2.265 112 R HA 0.693 5.033 4.340 0.000 0.000 0.328 112 R C -1.112 175.368 176.300 0.300 0.000 0.969 112 R CA -0.315 55.930 56.100 0.241 0.000 0.832 112 R CB 1.778 32.176 30.300 0.163 0.000 1.139 112 R HN 0.607 nan 8.270 nan 0.000 0.457 113 V N 4.051 124.181 119.914 0.359 0.000 2.547 113 V HA 0.473 4.593 4.120 0.000 0.000 0.299 113 V C -1.096 175.276 176.094 0.463 0.000 1.040 113 V CA -0.361 62.214 62.300 0.458 0.000 0.913 113 V CB 1.823 33.964 31.823 0.531 0.000 0.992 113 V HN 0.888 nan 8.190 nan 0.000 0.449 114 Q N 3.906 123.984 119.800 0.463 0.000 2.389 114 Q HA 0.523 4.863 4.340 0.000 0.000 0.277 114 Q C -2.042 174.222 176.000 0.439 0.000 1.082 114 Q CA -0.835 55.234 55.803 0.443 0.000 0.810 114 Q CB 2.198 31.183 28.738 0.412 0.000 1.374 114 Q HN 0.720 nan 8.270 nan 0.000 0.422 115 L N 2.717 124.076 121.223 0.227 0.000 2.431 115 L HA 0.308 4.648 4.340 0.000 0.000 0.260 115 L C 1.349 178.011 176.870 -0.346 0.000 1.098 115 L CA 0.190 55.035 54.840 0.009 0.000 0.800 115 L CB 0.940 42.949 42.059 -0.083 0.000 1.210 115 L HN 0.775 nan 8.230 nan 0.000 0.465 116 K N -0.896 119.143 120.400 -0.603 0.000 2.360 116 K HA -0.188 4.132 4.320 0.000 0.000 0.201 116 K C 0.830 177.004 176.600 -0.710 0.000 1.046 116 K CA 1.420 57.005 56.287 -1.171 0.000 0.940 116 K CB -0.064 32.045 32.500 -0.651 0.000 0.748 116 K HN 0.474 nan 8.250 nan 0.000 0.465 117 D N 0.532 120.684 120.400 -0.413 0.000 2.117 117 D HA -0.106 4.534 4.640 0.000 0.000 0.197 117 D C 1.429 177.659 176.300 -0.117 0.000 0.987 117 D CA 2.214 56.103 54.000 -0.185 0.000 0.829 117 D CB -0.013 40.852 40.800 0.108 0.000 0.961 117 D HN 0.528 nan 8.370 nan 0.000 0.460 118 G N -0.871 107.871 108.800 -0.096 0.000 2.218 118 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 118 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 118 G C 0.362 175.371 174.900 0.181 0.000 0.994 118 G CA 0.538 45.653 45.100 0.024 0.000 0.637 118 G HN 0.646 nan 8.290 nan 0.000 0.505 119 S N 0.298 116.074 115.700 0.127 0.000 2.579 119 S HA 0.686 5.156 4.470 0.000 0.000 0.275 119 S C -0.193 174.494 174.600 0.145 0.000 1.345 119 S CA 0.599 58.843 58.200 0.073 0.000 1.031 119 S CB 1.111 64.348 63.200 0.061 0.000 0.892 119 S HN 1.873 nan 8.310 nan 0.000 0.529 120 Y N -2.046 118.180 120.300 -0.123 0.000 2.624 120 Y HA 0.728 5.278 4.550 0.000 0.000 0.334 120 Y C -1.234 174.372 175.900 -0.489 0.000 1.155 120 Y CA -1.364 56.660 58.100 -0.126 0.000 1.046 120 Y CB 0.742 39.203 38.460 0.002 0.000 1.316 120 Y HN 0.834 nan 8.280 nan 0.000 0.457 121 H N 0.139 119.276 119.070 0.112 0.000 2.894 121 H HA 0.529 5.085 4.556 0.000 0.000 0.367 121 H C -1.603 173.809 175.328 0.139 0.000 1.144 121 H CA -0.967 55.072 56.048 -0.016 0.000 1.180 121 H CB 2.589 32.170 29.762 -0.302 0.000 1.758 121 H HN 0.789 nan 8.280 nan 0.000 0.541 122 E N 2.146 122.508 120.200 0.269 0.000 2.266 122 E HA 0.342 4.692 4.350 0.000 0.000 0.268 122 E C -1.486 175.226 176.600 0.187 0.000 0.879 122 E CA -0.708 55.833 56.400 0.235 0.000 0.762 122 E CB 2.069 31.916 29.700 0.244 0.000 1.199 122 E HN 0.546 nan 8.360 nan 0.000 0.422 123 D N 1.361 121.864 120.400 0.171 0.000 2.643 123 D HA 0.333 4.973 4.640 0.000 0.000 0.283 123 D C -1.266 175.069 176.300 0.059 0.000 1.242 123 D CA -0.386 53.687 54.000 0.120 0.000 0.863 123 D CB 2.202 43.037 40.800 0.059 0.000 1.382 123 D HN 0.245 nan 8.370 nan 0.000 0.444 124 V N -0.510 119.378 119.914 -0.042 0.000 2.617 124 V HA 0.942 5.062 4.120 0.000 0.000 0.298 124 V C 0.736 176.740 176.094 -0.151 0.000 1.048 124 V CA -0.631 61.493 62.300 -0.294 0.000 0.964 124 V CB 1.282 32.907 31.823 -0.330 0.000 1.004 124 V HN 0.566 nan 8.190 nan 0.000 0.466 125 G N 1.144 109.836 108.800 -0.181 0.000 2.481 125 G HA2 0.639 4.599 3.960 0.000 0.000 0.315 125 G HA3 0.639 4.599 3.960 0.000 0.000 0.315 125 G C -2.172 172.708 174.900 -0.033 0.000 1.231 125 G CA -0.625 44.436 45.100 -0.065 0.000 0.968 125 G HN 0.631 nan 8.290 nan 0.000 0.482 126 Y N -0.316 119.925 120.300 -0.100 0.000 2.499 126 Y HA 0.655 5.205 4.550 0.000 0.000 0.347 126 Y C 0.304 176.163 175.900 -0.068 0.000 0.987 126 Y CA -0.530 57.519 58.100 -0.085 0.000 1.044 126 Y CB 2.639 41.065 38.460 -0.056 0.000 1.245 126 Y HN 0.785 nan 8.280 nan 0.000 0.461 127 G N 2.782 111.324 108.800 -0.430 0.000 2.566 127 G HA2 0.606 4.566 3.960 0.000 0.000 0.311 127 G HA3 0.606 4.566 3.960 0.000 0.000 0.311 127 G C -2.138 172.645 174.900 -0.194 0.000 1.322 127 G CA -0.663 44.301 45.100 -0.226 0.000 0.969 127 G HN 0.535 nan 8.290 nan 0.000 0.490 128 V N 0.579 120.470 119.914 -0.039 0.000 2.735 128 V HA 0.803 4.923 4.120 0.000 0.000 0.310 128 V C -0.196 175.894 176.094 -0.007 0.000 1.061 128 V CA -0.870 61.443 62.300 0.022 0.000 0.913 128 V CB 2.078 33.984 31.823 0.139 0.000 1.005 128 V HN 0.776 nan 8.190 nan 0.000 0.428 129 S N 2.994 118.688 115.700 -0.009 0.000 2.736 129 S HA 0.575 5.045 4.470 0.000 0.000 0.285 129 S C -1.126 173.452 174.600 -0.037 0.000 1.163 129 S CA -0.528 57.653 58.200 -0.030 0.000 1.025 129 S CB 0.964 64.126 63.200 -0.063 0.000 1.030 129 S HN 0.822 nan 8.310 nan 0.000 0.486 130 E N 2.054 122.221 120.200 -0.054 0.000 2.224 130 E HA 0.575 4.925 4.350 0.000 0.000 0.265 130 E C 0.563 177.010 176.600 -0.255 0.000 0.878 130 E CA -0.465 55.828 56.400 -0.179 0.000 0.759 130 E CB 1.678 31.462 29.700 0.140 0.000 1.164 130 E HN 0.935 nan 8.360 nan 0.000 0.414 131 G N 2.545 110.996 108.800 -0.582 0.000 2.232 131 G HA2 -0.244 3.716 3.960 0.000 0.000 0.226 131 G HA3 -0.244 3.716 3.960 0.000 0.000 0.226 131 G C 0.274 175.092 174.900 -0.138 0.000 0.996 131 G CA -0.348 44.596 45.100 -0.260 0.000 0.626 131 G HN 0.384 nan 8.290 nan 0.000 0.509 132 L N 0.230 121.393 121.223 -0.099 0.000 2.472 132 L HA 0.386 4.726 4.340 0.000 0.000 0.260 132 L C 1.714 178.624 176.870 0.067 0.000 1.209 132 L CA -0.076 54.763 54.840 -0.003 0.000 0.817 132 L CB 0.490 42.557 42.059 0.014 0.000 1.106 132 L HN 0.035 nan 8.230 nan 0.000 0.479 133 K N -0.108 120.347 120.400 0.092 0.000 2.361 133 K HA 0.065 4.385 4.320 0.000 0.000 0.194 133 K C 0.471 177.254 176.600 0.305 0.000 1.032 133 K CA 0.045 56.413 56.287 0.134 0.000 1.048 133 K CB 0.677 33.211 32.500 0.057 0.000 0.842 133 K HN 0.472 nan 8.250 nan 0.000 0.526 134 S N 1.557 117.381 115.700 0.207 0.000 2.452 134 S HA 0.124 4.594 4.470 0.000 0.000 0.284 134 S C 0.892 175.471 174.600 -0.036 0.000 1.171 134 S CA -0.417 57.852 58.200 0.115 0.000 1.064 134 S CB 1.223 64.439 63.200 0.028 0.000 0.967 134 S HN 0.146 nan 8.310 nan 0.000 0.484 135 K N 4.183 124.381 120.400 -0.338 0.000 2.026 135 K HA -0.078 4.242 4.320 0.000 0.000 0.208 135 K C 2.114 178.471 176.600 -0.406 0.000 1.048 135 K CA 1.408 57.151 56.287 -0.906 0.000 0.929 135 K CB -0.460 31.457 32.500 -0.973 0.000 0.713 135 K HN 0.758 nan 8.250 nan 0.000 0.439 136 A N 1.519 124.197 122.820 -0.236 0.000 1.865 136 A HA -0.172 4.148 4.320 0.000 0.000 0.217 136 A C 2.041 179.553 177.584 -0.120 0.000 1.191 136 A CA 1.292 53.239 52.037 -0.150 0.000 0.623 136 A CB -0.702 18.240 19.000 -0.096 0.000 0.826 136 A HN 0.282 nan 8.150 nan 0.000 0.444 137 L N 0.045 121.214 121.223 -0.090 0.000 2.131 137 L HA -0.123 4.217 4.340 0.000 0.000 0.210 137 L C 2.687 179.511 176.870 -0.077 0.000 1.092 137 L CA 2.034 56.836 54.840 -0.064 0.000 0.759 137 L CB -1.513 40.525 42.059 -0.034 0.000 0.903 137 L HN 0.378 nan 8.230 nan 0.000 0.435 138 S N -0.351 115.286 115.700 -0.104 0.000 2.357 138 S HA -0.087 4.383 4.470 0.000 0.000 0.221 138 S C 1.902 176.425 174.600 -0.128 0.000 1.031 138 S CA 0.514 58.652 58.200 -0.104 0.000 0.982 138 S CB -0.064 63.074 63.200 -0.102 0.000 0.853 138 S HN 0.186 nan 8.310 nan 0.000 0.458 139 L N 2.094 123.220 121.223 -0.162 0.000 2.012 139 L HA -0.074 4.266 4.340 0.000 0.000 0.210 139 L C 2.475 179.274 176.870 -0.119 0.000 1.073 139 L CA 1.769 56.517 54.840 -0.153 0.000 0.748 139 L CB -1.319 40.645 42.059 -0.158 0.000 0.891 139 L HN 0.437 nan 8.230 nan 0.000 0.431 140 E N -0.242 119.898 120.200 -0.099 0.000 2.085 140 E HA -0.297 4.053 4.350 0.000 0.000 0.194 140 E C 2.278 178.836 176.600 -0.069 0.000 0.994 140 E CA 1.655 58.010 56.400 -0.075 0.000 0.801 140 E CB -0.049 29.615 29.700 -0.059 0.000 0.743 140 E HN 0.413 nan 8.360 nan 0.000 0.453 141 K N 0.017 120.375 120.400 -0.070 0.000 2.026 141 K HA -0.129 4.191 4.320 0.000 0.000 0.208 141 K C 2.070 178.623 176.600 -0.079 0.000 1.048 141 K CA 1.227 57.477 56.287 -0.061 0.000 0.929 141 K CB -0.212 32.256 32.500 -0.053 0.000 0.713 141 K HN 0.177 nan 8.250 nan 0.000 0.439 142 A N 1.468 124.223 122.820 -0.108 0.000 1.930 142 A HA -0.107 4.213 4.320 0.000 0.000 0.217 142 A C 2.059 179.547 177.584 -0.161 0.000 1.175 142 A CA 1.126 53.074 52.037 -0.149 0.000 0.627 142 A CB -0.352 18.531 19.000 -0.195 0.000 0.815 142 A HN 0.328 nan 8.150 nan 0.000 0.443 143 R N -0.104 120.316 120.500 -0.132 0.000 2.073 143 R HA -0.057 4.283 4.340 0.000 0.000 0.229 143 R C 2.134 178.385 176.300 -0.082 0.000 1.120 143 R CA 1.485 57.516 56.100 -0.115 0.000 0.967 143 R CB -0.296 29.950 30.300 -0.091 0.000 0.862 143 R HN 0.478 nan 8.270 nan 0.000 0.436 144 K N 0.938 121.302 120.400 -0.060 0.000 2.057 144 K HA -0.143 4.177 4.320 0.000 0.000 0.206 144 K C 1.988 178.571 176.600 -0.029 0.000 1.050 144 K CA 1.365 57.634 56.287 -0.030 0.000 0.935 144 K CB -0.017 32.472 32.500 -0.017 0.000 0.715 144 K HN 0.265 nan 8.250 nan 0.000 0.439 145 E N 0.611 120.782 120.200 -0.049 0.000 2.150 145 E HA -0.147 4.203 4.350 0.000 0.000 0.193 145 E C 2.030 178.596 176.600 -0.057 0.000 0.985 145 E CA 0.795 57.169 56.400 -0.045 0.000 0.814 145 E CB -0.058 29.610 29.700 -0.054 0.000 0.752 145 E HN 0.321 nan 8.360 nan 0.000 0.466 146 A N 0.932 123.691 122.820 -0.101 0.000 1.877 146 A HA -0.155 4.165 4.320 0.000 0.000 0.216 146 A C 2.490 180.034 177.584 -0.068 0.000 1.186 146 A CA 1.190 53.151 52.037 -0.128 0.000 0.620 146 A CB -0.670 18.200 19.000 -0.216 0.000 0.822 146 A HN 0.112 nan 8.150 nan 0.000 0.443 147 V N -0.360 119.533 119.914 -0.035 0.000 2.261 147 V HA -0.234 3.886 4.120 0.000 0.000 0.246 147 V C 2.766 178.883 176.094 0.039 0.000 1.047 147 V CA 2.529 64.841 62.300 0.020 0.000 1.015 147 V CB -1.285 30.568 31.823 0.050 0.000 0.642 147 V HN 0.604 nan 8.190 nan 0.000 0.446 148 T N -0.542 114.031 114.554 0.031 0.000 2.746 148 T HA -0.237 4.113 4.350 0.000 0.000 0.267 148 T C 1.725 176.438 174.700 0.022 0.000 1.039 148 T CA 1.911 64.034 62.100 0.037 0.000 1.142 148 T CB -0.392 68.502 68.868 0.043 0.000 0.866 148 T HN 0.580 nan 8.240 nan 0.000 0.444 149 D N 0.616 121.020 120.400 0.006 0.000 2.117 149 D HA -0.036 4.604 4.640 0.000 0.000 0.197 149 D C 2.320 178.624 176.300 0.006 0.000 0.987 149 D CA 1.353 55.355 54.000 0.004 0.000 0.829 149 D CB -0.632 40.165 40.800 -0.005 0.000 0.961 149 D HN 0.381 nan 8.370 nan 0.000 0.460 150 G N 0.231 109.030 108.800 -0.002 0.000 2.408 150 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 150 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 150 G C 1.518 176.444 174.900 0.043 0.000 1.150 150 G CA 0.865 45.969 45.100 0.006 0.000 0.776 150 G HN 0.350 nan 8.290 nan 0.000 0.542 151 L N 0.686 121.937 121.223 0.046 0.000 2.017 151 L HA 0.060 4.400 4.340 0.000 0.000 0.208 151 L C 2.650 179.535 176.870 0.024 0.000 1.073 151 L CA 1.979 56.840 54.840 0.034 0.000 0.745 151 L CB -0.602 41.425 42.059 -0.052 0.000 0.894 151 L HN 0.128 nan 8.230 nan 0.000 0.432 152 K N -0.725 119.683 120.400 0.013 0.000 2.057 152 K HA -0.163 4.157 4.320 0.000 0.000 0.207 152 K C 2.190 178.794 176.600 0.007 0.000 1.049 152 K CA 1.765 58.056 56.287 0.006 0.000 0.931 152 K CB -0.188 32.323 32.500 0.019 0.000 0.714 152 K HN 0.362 nan 8.250 nan 0.000 0.440 153 R N 0.374 120.881 120.500 0.011 0.000 2.075 153 R HA -0.075 4.265 4.340 0.000 0.000 0.232 153 R C 2.431 178.729 176.300 -0.004 0.000 1.126 153 R CA 1.160 57.260 56.100 -0.001 0.000 0.963 153 R CB -0.382 29.919 30.300 0.001 0.000 0.858 153 R HN 0.180 nan 8.270 nan 0.000 0.435 154 A N 1.346 124.187 122.820 0.035 0.000 1.883 154 A HA -0.166 4.154 4.320 0.000 0.000 0.217 154 A C 2.021 179.622 177.584 0.029 0.000 1.186 154 A CA 1.208 53.280 52.037 0.059 0.000 0.624 154 A CB -0.460 18.629 19.000 0.148 0.000 0.822 154 A HN 0.102 nan 8.150 nan 0.000 0.444 155 L N -0.031 121.244 121.223 0.087 0.000 2.131 155 L HA -0.124 4.216 4.340 0.000 0.000 0.210 155 L C 2.521 179.439 176.870 0.080 0.000 1.092 155 L CA 1.577 56.516 54.840 0.165 0.000 0.759 155 L CB -1.143 40.960 42.059 0.073 0.000 0.903 155 L HN 0.399 nan 8.230 nan 0.000 0.435 156 R N -1.137 119.348 120.500 -0.025 0.000 2.139 156 R HA -0.167 4.173 4.340 0.000 0.000 0.243 156 R C 2.204 178.417 176.300 -0.145 0.000 1.145 156 R CA 1.464 57.521 56.100 -0.073 0.000 0.976 156 R CB -0.493 29.757 30.300 -0.084 0.000 0.866 156 R HN 0.323 nan 8.270 nan 0.000 0.449 157 S N 0.499 116.021 115.700 -0.296 0.000 2.419 157 S HA -0.117 4.353 4.470 0.000 0.000 0.235 157 S C 1.416 175.676 174.600 -0.567 0.000 1.019 157 S CA 1.191 59.028 58.200 -0.605 0.000 0.982 157 S CB -0.226 62.257 63.200 -1.197 0.000 0.789 157 S HN 0.277 nan 8.310 nan 0.000 0.490 158 F N 1.290 121.172 119.950 -0.114 0.000 2.558 158 F HA 0.278 4.805 4.527 0.000 0.000 0.298 158 F C 1.590 177.374 175.800 -0.026 0.000 1.119 158 F CA 0.428 58.439 58.000 0.018 0.000 1.451 158 F CB 0.114 39.229 39.000 0.192 0.000 1.091 158 F HN 0.341 nan 8.300 nan 0.000 0.563 159 G N -0.700 108.133 108.800 0.055 0.000 2.368 159 G HA2 -0.114 3.846 3.960 0.000 0.000 0.302 159 G HA3 -0.114 3.846 3.960 0.000 0.000 0.302 159 G C -0.189 174.661 174.900 -0.083 0.000 1.329 159 G CA -0.584 44.504 45.100 -0.019 0.000 0.935 159 G HN -0.157 nan 8.290 nan 0.000 0.590 160 N N 0.008 118.637 118.700 -0.119 0.000 2.084 160 N HA -0.138 4.602 4.740 0.000 0.000 0.190 160 N C 2.644 178.028 175.510 -0.210 0.000 1.030 160 N CA 1.927 54.868 53.050 -0.182 0.000 0.849 160 N CB -0.509 37.863 38.487 -0.192 0.000 1.012 160 N HN 0.898 nan 8.380 nan 0.000 0.423 161 A N 0.795 123.500 122.820 -0.192 0.000 2.076 161 A HA -0.073 4.247 4.320 0.000 0.000 0.220 161 A C 1.697 179.125 177.584 -0.261 0.000 1.160 161 A CA 0.931 52.823 52.037 -0.242 0.000 0.653 161 A CB -0.232 18.631 19.000 -0.228 0.000 0.801 161 A HN 0.165 nan 8.150 nan 0.000 0.455 162 L N -1.558 119.557 121.223 -0.179 0.000 2.741 162 L HA 0.259 4.599 4.340 0.000 0.000 0.237 162 L C 1.460 178.251 176.870 -0.132 0.000 1.178 162 L CA 1.281 56.033 54.840 -0.147 0.000 0.973 162 L CB -0.681 41.364 42.059 -0.023 0.000 1.255 162 L HN 0.630 nan 8.230 nan 0.000 0.498 163 G N 0.076 108.773 108.800 -0.172 0.000 2.192 163 G HA2 -0.277 3.683 3.960 0.000 0.000 0.193 163 G HA3 -0.277 3.683 3.960 0.000 0.000 0.193 163 G C 1.028 175.838 174.900 -0.150 0.000 0.999 163 G CA 0.314 45.324 45.100 -0.151 0.000 0.659 163 G HN 0.387 nan 8.290 nan 0.000 0.503 164 N N 0.547 119.154 118.700 -0.154 0.000 2.453 164 N HA -0.131 4.609 4.740 0.000 0.000 0.183 164 N C 2.459 177.855 175.510 -0.189 0.000 1.041 164 N CA 1.900 54.863 53.050 -0.145 0.000 0.900 164 N CB -0.310 38.099 38.487 -0.130 0.000 0.961 164 N HN 0.832 nan 8.380 nan 0.000 0.443 165 C N -0.532 118.583 119.300 -0.309 0.000 2.457 165 C HA 0.129 4.589 4.460 0.000 0.000 0.278 165 C C 2.505 177.274 174.990 -0.367 0.000 1.309 165 C CA -0.539 58.191 59.018 -0.479 0.000 1.735 165 C CB -1.443 25.716 27.740 -0.968 0.000 1.992 165 C HN 0.341 nan 8.230 nan 0.000 0.493 166 I N 2.622 123.042 120.570 -0.250 0.000 2.358 166 I HA -0.166 4.004 4.170 0.000 0.000 0.257 166 I C 1.864 178.033 176.117 0.086 0.000 1.123 166 I CA 1.925 63.224 61.300 -0.002 0.000 1.393 166 I CB -0.404 37.601 38.000 0.008 0.000 1.073 166 I HN 0.543 nan 8.210 nan 0.000 0.437 167 L N -1.604 119.639 121.223 0.033 0.000 2.857 167 L HA 0.371 4.711 4.340 0.000 0.000 0.249 167 L C 0.305 177.209 176.870 0.055 0.000 1.172 167 L CA -0.031 54.840 54.840 0.051 0.000 0.980 167 L CB -1.337 40.736 42.059 0.023 0.000 1.299 167 L HN -0.023 nan 8.230 nan 0.000 0.535 168 D N 1.772 122.216 120.400 0.074 0.000 2.352 168 D HA 0.118 4.758 4.640 0.000 0.000 0.245 168 D C 1.018 177.394 176.300 0.127 0.000 1.224 168 D CA 0.146 54.194 54.000 0.080 0.000 0.879 168 D CB 1.256 42.093 40.800 0.062 0.000 1.057 168 D HN 0.149 nan 8.370 nan 0.000 0.491 169 K N 2.203 122.648 120.400 0.076 0.000 2.160 169 K HA -0.143 4.177 4.320 0.000 0.000 0.206 169 K C 0.945 177.576 176.600 0.052 0.000 1.047 169 K CA 1.124 57.446 56.287 0.058 0.000 0.930 169 K CB 0.266 32.786 32.500 0.034 0.000 0.720 169 K HN 0.467 nan 8.250 nan 0.000 0.450 170 D N -0.306 120.132 120.400 0.063 0.000 2.224 170 D HA -0.140 4.500 4.640 0.000 0.000 0.205 170 D C 1.667 178.005 176.300 0.063 0.000 0.965 170 D CA 0.875 54.904 54.000 0.049 0.000 0.852 170 D CB -0.021 40.807 40.800 0.047 0.000 0.947 170 D HN 0.260 nan 8.370 nan 0.000 0.494 171 Y N 1.629 121.924 120.300 -0.008 0.000 2.206 171 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 171 Y C 2.160 178.055 175.900 -0.007 0.000 1.123 171 Y CA 0.962 59.056 58.100 -0.010 0.000 1.142 171 Y CB -0.466 37.985 38.460 -0.014 0.000 1.006 171 Y HN -0.179 nan 8.280 nan 0.000 0.518 172 L N 0.161 121.318 121.223 -0.111 0.000 2.012 172 L HA -0.245 4.095 4.340 0.000 0.000 0.210 172 L C 2.758 179.523 176.870 -0.175 0.000 1.073 172 L CA 1.892 56.619 54.840 -0.189 0.000 0.748 172 L CB -0.612 41.441 42.059 -0.010 0.000 0.891 172 L HN 0.171 nan 8.230 nan 0.000 0.431 173 R N 0.123 120.568 120.500 -0.092 0.000 2.094 173 R HA -0.217 4.123 4.340 0.000 0.000 0.239 173 R C 2.552 178.794 176.300 -0.096 0.000 1.137 173 R CA 2.014 58.072 56.100 -0.069 0.000 0.943 173 R CB -0.335 29.945 30.300 -0.033 0.000 0.850 173 R HN 0.350 nan 8.270 nan 0.000 0.433 174 S N -0.305 115.328 115.700 -0.113 0.000 2.555 174 S HA -0.030 4.440 4.470 0.000 0.000 0.230 174 S C 1.829 176.332 174.600 -0.160 0.000 0.978 174 S CA 0.476 58.611 58.200 -0.108 0.000 0.934 174 S CB -0.091 63.066 63.200 -0.071 0.000 0.766 174 S HN 0.403 nan 8.310 nan 0.000 0.533 175 L N 0.990 122.060 121.223 -0.256 0.000 2.162 175 L HA 0.073 4.413 4.340 0.000 0.000 0.205 175 L C 2.482 179.260 176.870 -0.152 0.000 1.086 175 L CA 0.717 55.395 54.840 -0.270 0.000 0.778 175 L CB -0.480 41.322 42.059 -0.429 0.000 0.928 175 L HN 0.387 nan 8.230 nan 0.000 0.446 176 N N 0.612 119.237 118.700 -0.126 0.000 2.223 176 N HA -0.174 4.566 4.740 0.000 0.000 0.185 176 N C 1.072 176.545 175.510 -0.061 0.000 1.016 176 N CA 1.067 54.070 53.050 -0.079 0.000 0.863 176 N CB 0.053 38.503 38.487 -0.062 0.000 0.983 176 N HN 0.325 nan 8.380 nan 0.000 0.429 177 K N 0.571 120.933 120.400 -0.063 0.000 2.591 177 K HA 0.145 4.465 4.320 0.000 0.000 0.197 177 K C 0.244 176.817 176.600 -0.045 0.000 1.026 177 K CA 0.102 56.361 56.287 -0.046 0.000 1.127 177 K CB 0.325 32.800 32.500 -0.042 0.000 0.871 177 K HN 0.134 nan 8.250 nan 0.000 0.507 178 L N 1.187 122.379 121.223 -0.052 0.000 2.334 178 L HA 0.371 4.711 4.340 0.000 0.000 0.270 178 L C -2.098 174.750 176.870 -0.036 0.000 1.018 178 L CA -2.448 52.365 54.840 -0.044 0.000 0.811 178 L CB 1.165 43.193 42.059 -0.053 0.000 1.271 178 L HN -0.107 nan 8.230 nan 0.000 0.443 179 P HA 0.031 nan 4.420 nan 0.000 0.264 179 P C -0.550 176.735 177.300 -0.026 0.000 1.183 179 P CA -0.080 63.005 63.100 -0.024 0.000 0.763 179 P CB 0.332 32.019 31.700 -0.021 0.000 0.807 180 R N 2.726 123.212 120.500 -0.023 0.000 2.697 180 R HA -0.002 4.338 4.340 0.000 0.000 0.265 180 R C 0.041 176.327 176.300 -0.023 0.000 1.009 180 R CA 0.377 56.463 56.100 -0.023 0.000 1.099 180 R CB 0.240 30.529 30.300 -0.018 0.000 0.965 180 R HN 0.567 nan 8.270 nan 0.000 0.428 181 Q N 4.325 124.109 119.800 -0.026 0.000 2.304 181 Q HA 0.355 4.695 4.340 0.000 0.000 0.270 181 Q C -0.796 175.188 176.000 -0.026 0.000 1.035 181 Q CA -0.949 54.837 55.803 -0.027 0.000 0.781 181 Q CB 1.522 30.240 28.738 -0.033 0.000 1.261 181 Q HN 0.580 nan 8.270 nan 0.000 0.444 182 L N 1.032 122.241 121.223 -0.023 0.000 2.455 182 L HA 0.543 4.883 4.340 0.000 0.000 0.272 182 L C -1.835 175.020 176.870 -0.025 0.000 1.174 182 L CA -1.755 53.072 54.840 -0.021 0.000 0.869 182 L CB -0.430 41.618 42.059 -0.017 0.000 1.130 182 L HN 0.551 nan 8.230 nan 0.000 0.474 183 P HA 0.109 nan 4.420 nan 0.000 0.266 183 P C -0.543 176.743 177.300 -0.024 0.000 1.195 183 P CA -0.254 62.832 63.100 -0.025 0.000 0.768 183 P CB 1.319 33.009 31.700 -0.016 0.000 0.838 184 L N 2.572 123.777 121.223 -0.030 0.000 2.395 184 L HA 0.169 4.509 4.340 0.000 0.000 0.269 184 L C 1.136 177.994 176.870 -0.020 0.000 1.133 184 L CA -0.510 54.313 54.840 -0.027 0.000 0.812 184 L CB 0.679 42.716 42.059 -0.037 0.000 1.125 184 L HN 0.390 nan 8.230 nan 0.000 0.452 185 E N 2.115 122.305 120.200 -0.016 0.000 2.354 185 E HA 0.180 4.530 4.350 0.000 0.000 0.269 185 E C -0.792 175.801 176.600 -0.012 0.000 1.036 185 E CA -0.264 56.129 56.400 -0.012 0.000 0.876 185 E CB 1.852 31.546 29.700 -0.011 0.000 1.009 185 E HN 0.178 nan 8.360 nan 0.000 0.416 186 V N 2.944 122.853 119.914 -0.010 0.000 2.439 186 V HA 0.025 4.145 4.120 0.000 0.000 0.282 186 V C 0.024 176.114 176.094 -0.006 0.000 1.039 186 V CA -0.634 61.661 62.300 -0.008 0.000 0.913 186 V CB 1.634 33.452 31.823 -0.007 0.000 0.983 186 V HN 0.509 nan 8.190 nan 0.000 0.460 187 D N 4.469 124.866 120.400 -0.005 0.000 2.441 187 D HA 0.203 4.843 4.640 0.000 0.000 0.221 187 D C 0.853 177.151 176.300 -0.002 0.000 1.156 187 D CA -0.063 53.934 54.000 -0.004 0.000 0.896 187 D CB 0.705 41.504 40.800 -0.003 0.000 1.028 187 D HN 0.457 nan 8.370 nan 0.000 0.509 188 L N 2.917 124.138 121.223 -0.003 0.000 2.675 188 L HA -0.039 4.301 4.340 0.000 0.000 0.238 188 L C 2.106 178.975 176.870 -0.002 0.000 1.155 188 L CA 0.172 55.010 54.840 -0.003 0.000 0.881 188 L CB -0.365 41.691 42.059 -0.004 0.000 1.008 188 L HN 0.409 nan 8.230 nan 0.000 0.443 189 T N 0.265 114.818 114.554 -0.002 0.000 2.684 189 T HA -0.157 4.193 4.350 0.000 0.000 0.267 189 T C 1.354 176.054 174.700 -0.000 0.000 1.036 189 T CA 1.428 63.527 62.100 -0.001 0.000 1.148 189 T CB 0.031 68.898 68.868 -0.001 0.000 0.863 189 T HN 0.352 nan 8.240 nan 0.000 0.436 190 K N 1.035 121.436 120.400 0.001 0.000 2.814 190 K HA 0.516 4.836 4.320 0.000 0.000 0.213 190 K C -0.168 176.434 176.600 0.002 0.000 1.113 190 K CA -0.484 55.804 56.287 0.002 0.000 1.145 190 K CB 0.778 33.280 32.500 0.003 0.000 0.948 190 K HN 0.192 nan 8.250 nan 0.000 0.464 191 A N 1.676 124.497 122.820 0.001 0.000 2.371 191 A HA 0.134 4.454 4.320 0.000 0.000 0.257 191 A C 0.010 177.593 177.584 -0.001 0.000 1.089 191 A CA -0.364 51.674 52.037 0.001 0.000 0.794 191 A CB 0.335 19.335 19.000 -0.001 0.000 1.029 191 A HN 0.329 nan 8.150 nan 0.000 0.488 192 K N 0.906 121.305 120.400 -0.001 0.000 2.484 192 K HA 0.082 4.402 4.320 0.000 0.000 0.280 192 K C 0.434 177.032 176.600 -0.004 0.000 1.013 192 K CA 0.386 56.671 56.287 -0.003 0.000 1.029 192 K CB 0.223 32.721 32.500 -0.005 0.000 0.902 192 K HN 0.726 nan 8.250 nan 0.000 0.481 193 R N 2.124 122.622 120.500 -0.005 0.000 2.476 193 R HA 0.058 4.398 4.340 0.000 0.000 0.276 193 R C -0.393 175.903 176.300 -0.006 0.000 0.941 193 R CA 0.040 56.137 56.100 -0.005 0.000 1.088 193 R CB 0.766 31.063 30.300 -0.004 0.000 1.216 193 R HN 0.705 nan 8.270 nan 0.000 0.533 194 Q N -1.548 118.248 119.800 -0.007 0.000 2.534 194 Q HA 0.289 4.629 4.340 0.000 0.000 0.290 194 Q C -0.956 175.038 176.000 -0.010 0.000 0.991 194 Q CA -0.962 54.836 55.803 -0.008 0.000 0.783 194 Q CB 1.110 29.843 28.738 -0.008 0.000 1.470 194 Q HN -0.259 nan 8.270 nan 0.000 0.406 195 D N 0.163 120.556 120.400 -0.011 0.000 2.103 195 D HA -0.048 4.592 4.640 0.000 0.000 0.199 195 D C 0.727 177.018 176.300 -0.014 0.000 0.978 195 D CA 0.639 54.632 54.000 -0.013 0.000 0.829 195 D CB 0.110 40.903 40.800 -0.013 0.000 0.981 195 D HN 0.333 nan 8.370 nan 0.000 0.464 196 L N 2.004 123.219 121.223 -0.013 0.000 2.578 196 L HA -0.071 4.269 4.340 0.000 0.000 0.279 196 L C -0.047 176.816 176.870 -0.012 0.000 1.227 196 L CA 1.031 55.863 54.840 -0.013 0.000 0.900 196 L CB 0.321 42.372 42.059 -0.013 0.000 1.144 196 L HN -0.025 nan 8.230 nan 0.000 0.496 197 E N 6.900 127.093 120.200 -0.012 0.000 2.683 197 E HA 0.238 4.588 4.350 0.000 0.000 0.224 197 E C -1.859 174.738 176.600 -0.005 0.000 1.046 197 E CA -1.627 54.767 56.400 -0.010 0.000 0.811 197 E CB 1.271 30.961 29.700 -0.017 0.000 1.296 197 E HN 0.476 nan 8.360 nan 0.000 0.421 198 P HA -0.268 nan 4.420 nan 0.000 0.212 198 P C 1.704 179.009 177.300 0.009 0.000 1.174 198 P CA 1.620 64.720 63.100 -0.000 0.000 0.934 198 P CB 0.261 31.960 31.700 -0.001 0.000 0.791 199 S N -1.246 114.461 115.700 0.011 0.000 2.374 199 S HA -0.171 4.299 4.470 0.000 0.000 0.227 199 S C 1.929 176.543 174.600 0.024 0.000 1.037 199 S CA 1.760 59.971 58.200 0.019 0.000 1.024 199 S CB -1.172 62.038 63.200 0.017 0.000 0.861 199 S HN -0.138 nan 8.310 nan 0.000 0.456 200 V N 1.516 121.439 119.914 0.015 0.000 2.343 200 V HA -0.109 4.011 4.120 0.000 0.000 0.247 200 V C 2.650 178.762 176.094 0.031 0.000 1.051 200 V CA 2.251 64.561 62.300 0.017 0.000 1.036 200 V CB -0.892 30.928 31.823 -0.005 0.000 0.654 200 V HN 0.549 nan 8.190 nan 0.000 0.451 201 E N 0.581 120.797 120.200 0.026 0.000 2.051 201 E HA -0.231 4.119 4.350 0.000 0.000 0.192 201 E C 2.209 178.853 176.600 0.073 0.000 0.991 201 E CA 1.761 58.184 56.400 0.038 0.000 0.799 201 E CB -0.357 29.349 29.700 0.010 0.000 0.748 201 E HN 0.600 nan 8.360 nan 0.000 0.449 202 E N -0.285 119.952 120.200 0.062 0.000 2.033 202 E HA -0.291 4.059 4.350 0.000 0.000 0.199 202 E C 1.967 178.634 176.600 0.112 0.000 1.011 202 E CA 1.426 57.881 56.400 0.092 0.000 0.815 202 E CB -0.332 29.405 29.700 0.062 0.000 0.755 202 E HN 0.360 nan 8.360 nan 0.000 0.451 203 A N 1.250 124.115 122.820 0.075 0.000 1.940 203 A HA -0.222 4.098 4.320 0.000 0.000 0.219 203 A C 2.174 179.799 177.584 0.068 0.000 1.176 203 A CA 1.627 53.703 52.037 0.064 0.000 0.631 203 A CB -0.561 18.471 19.000 0.054 0.000 0.814 203 A HN 0.172 nan 8.150 nan 0.000 0.446 204 R N -2.356 118.193 120.500 0.083 0.000 2.115 204 R HA -0.144 4.196 4.340 0.000 0.000 0.230 204 R C 2.002 178.369 176.300 0.111 0.000 1.111 204 R CA 1.601 57.751 56.100 0.083 0.000 0.976 204 R CB -0.333 30.015 30.300 0.081 0.000 0.870 204 R HN 0.666 nan 8.270 nan 0.000 0.445 205 Y N 1.363 121.668 120.300 0.010 0.000 2.263 205 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 205 Y C 1.555 177.460 175.900 0.009 0.000 1.130 205 Y CA 1.300 59.405 58.100 0.008 0.000 1.179 205 Y CB -0.086 38.378 38.460 0.006 0.000 0.998 205 Y HN 0.065 nan 8.280 nan 0.000 0.532 206 N N -0.435 118.228 118.700 -0.060 0.000 2.457 206 N HA -0.115 4.625 4.740 0.000 0.000 0.180 206 N C 2.059 177.506 175.510 -0.105 0.000 1.050 206 N CA 1.132 54.108 53.050 -0.123 0.000 0.906 206 N CB -0.424 38.050 38.487 -0.021 0.000 0.968 206 N HN 0.498 nan 8.380 nan 0.000 0.445 207 S N -0.140 115.524 115.700 -0.061 0.000 2.387 207 S HA -0.080 4.390 4.470 0.000 0.000 0.226 207 S C 2.146 176.709 174.600 -0.063 0.000 1.026 207 S CA 0.656 58.833 58.200 -0.038 0.000 0.972 207 S CB -0.688 62.512 63.200 0.000 0.000 0.814 207 S HN 0.365 nan 8.310 nan 0.000 0.477 208 C N 2.086 121.327 119.300 -0.097 0.000 2.409 208 C HA 0.155 4.615 4.460 0.000 0.000 0.288 208 C C 1.702 176.626 174.990 -0.110 0.000 1.395 208 C CA -0.084 58.876 59.018 -0.096 0.000 1.792 208 C CB -1.682 25.988 27.740 -0.116 0.000 1.847 208 C HN 0.557 nan 8.230 nan 0.000 0.534 209 R N 0.000 120.419 120.500 -0.135 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.033 56.100 -0.112 0.000 0.921 209 R CB 0.000 30.213 30.300 -0.145 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535