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_S 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 0.000 176.845 176.870 -0.041 0.000 1.165 24 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 24 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 25 C N -1.899 117.388 119.300 -0.023 0.000 2.574 25 C HA 0.488 4.948 4.460 0.000 0.000 0.335 25 C C 1.165 176.154 174.990 -0.001 0.000 1.493 25 C CA -0.939 58.084 59.018 0.009 0.000 2.217 25 C CB -0.209 27.550 27.740 0.033 0.000 2.056 25 C HN 0.386 nan 8.230 nan 0.000 0.607 26 F N 1.465 121.378 119.950 -0.062 0.000 2.608 26 F HA 0.419 4.946 4.527 -0.000 0.000 0.380 26 F C 1.501 177.269 175.800 -0.054 0.000 1.083 26 F CA 2.186 60.145 58.000 -0.069 0.000 1.266 26 F CB 0.072 39.029 39.000 -0.072 0.000 1.076 26 F HN 1.254 nan 8.300 nan 0.000 0.574 27 G N 3.959 112.367 108.800 -0.653 0.000 2.213 27 G HA2 -0.309 3.651 3.960 0.000 0.000 0.236 27 G HA3 -0.309 3.651 3.960 0.000 0.000 0.236 27 G C 0.673 175.454 174.900 -0.199 0.000 0.991 27 G CA 0.412 45.324 45.100 -0.313 0.000 0.629 27 G HN 0.630 nan 8.290 nan 0.000 0.517 28 Q N -0.628 119.055 119.800 -0.195 0.000 2.171 28 Q HA 0.365 4.705 4.340 0.000 0.000 0.218 28 Q C 1.000 176.906 176.000 -0.156 0.000 0.822 28 Q CA -0.107 55.617 55.803 -0.133 0.000 0.987 28 Q CB 1.045 29.735 28.738 -0.079 0.000 1.144 28 Q HN 0.539 nan 8.270 nan 0.000 0.494 29 C N 1.240 120.398 119.300 -0.237 0.000 2.563 29 C HA 0.287 4.747 4.460 0.000 0.000 0.358 29 C C 0.347 175.199 174.990 -0.232 0.000 1.336 29 C CA -0.160 58.713 59.018 -0.242 0.000 2.454 29 C CB 0.647 28.181 27.740 -0.344 0.000 2.448 29 C HN 0.409 nan 8.230 nan 0.000 0.670 30 Q N -0.371 119.308 119.800 -0.201 0.000 2.359 30 Q HA 0.405 4.745 4.340 0.000 0.000 0.274 30 Q C -1.839 174.087 176.000 -0.124 0.000 1.074 30 Q CA -0.460 55.271 55.803 -0.120 0.000 0.810 30 Q CB 1.295 30.002 28.738 -0.051 0.000 1.342 30 Q HN 0.736 nan 8.270 nan 0.000 0.427 31 Y N 1.124 121.427 120.300 0.005 0.000 2.346 31 Y HA 0.092 4.642 4.550 -0.000 0.000 0.330 31 Y C 1.067 176.997 175.900 0.050 0.000 1.178 31 Y CA 0.327 58.456 58.100 0.048 0.000 1.331 31 Y CB 1.126 39.659 38.460 0.121 0.000 1.253 31 Y HN 0.550 nan 8.280 nan 0.000 0.529 32 T N -0.724 113.959 114.554 0.214 0.000 2.898 32 T HA 0.306 4.656 4.350 0.000 0.000 0.301 32 T C 1.276 176.091 174.700 0.192 0.000 1.049 32 T CA -0.347 61.840 62.100 0.145 0.000 1.095 32 T CB 1.353 70.283 68.868 0.105 0.000 0.976 32 T HN 0.806 nan 8.240 nan 0.000 0.539 33 A N 0.775 123.679 122.820 0.140 0.000 1.948 33 A HA -0.140 4.180 4.320 0.000 0.000 0.220 33 A C 2.321 180.013 177.584 0.180 0.000 1.177 33 A CA 1.960 54.098 52.037 0.169 0.000 0.636 33 A CB -1.058 18.005 19.000 0.105 0.000 0.815 33 A HN 1.030 nan 8.150 nan 0.000 0.449 34 E N -0.717 119.555 120.200 0.120 0.000 2.051 34 E HA -0.233 4.117 4.350 0.000 0.000 0.192 34 E C 2.102 178.744 176.600 0.071 0.000 0.991 34 E CA 1.345 57.793 56.400 0.080 0.000 0.799 34 E CB -0.137 29.598 29.700 0.059 0.000 0.748 34 E HN 0.779 nan 8.360 nan 0.000 0.449 35 E N -0.565 119.706 120.200 0.119 0.000 2.072 35 E HA -0.223 4.127 4.350 0.000 0.000 0.191 35 E C 2.032 178.647 176.600 0.024 0.000 0.985 35 E CA 1.028 57.497 56.400 0.114 0.000 0.801 35 E CB -0.261 29.591 29.700 0.253 0.000 0.750 35 E HN 0.318 nan 8.360 nan 0.000 0.452 36 Y N 1.553 121.857 120.300 0.007 0.000 2.097 36 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 36 Y C 2.304 178.151 175.900 -0.088 0.000 1.152 36 Y CA 2.392 60.425 58.100 -0.112 0.000 1.136 36 Y CB -0.517 37.924 38.460 -0.031 0.000 0.975 36 Y HN 0.061 nan 8.280 nan 0.000 0.498 37 Q N 0.095 119.687 119.800 -0.346 0.000 2.084 37 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 37 Q C 2.365 178.174 176.000 -0.317 0.000 0.978 37 Q CA 1.545 57.115 55.803 -0.387 0.000 0.844 37 Q CB -0.369 28.334 28.738 -0.058 0.000 0.898 37 Q HN 0.640 nan 8.270 nan 0.000 0.426 38 A N 0.752 123.451 122.820 -0.202 0.000 1.902 38 A HA -0.161 4.159 4.320 0.000 0.000 0.217 38 A C 1.970 179.424 177.584 -0.217 0.000 1.181 38 A CA 1.266 53.207 52.037 -0.160 0.000 0.623 38 A CB -0.580 18.363 19.000 -0.097 0.000 0.818 38 A HN 0.451 nan 8.150 nan 0.000 0.443 39 I N -1.081 119.322 120.570 -0.278 0.000 2.286 39 I HA -0.218 3.952 4.170 0.000 0.000 0.245 39 I C 2.764 178.695 176.117 -0.310 0.000 1.104 39 I CA 0.958 62.080 61.300 -0.298 0.000 1.397 39 I CB -0.316 37.498 38.000 -0.310 0.000 1.072 39 I HN 0.311 nan 8.210 nan 0.000 0.417 40 Q N 1.343 120.875 119.800 -0.446 0.000 2.077 40 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 40 Q C 2.164 178.032 176.000 -0.220 0.000 0.989 40 Q CA 1.871 57.458 55.803 -0.361 0.000 0.853 40 Q CB -0.144 28.278 28.738 -0.527 0.000 0.907 40 Q HN 0.499 nan 8.270 nan 0.000 0.418 41 K N -0.303 119.967 120.400 -0.217 0.000 1.984 41 K HA -0.065 4.255 4.320 0.000 0.000 0.209 41 K C 2.104 178.623 176.600 -0.134 0.000 1.046 41 K CA 1.165 57.365 56.287 -0.145 0.000 0.934 41 K CB -0.291 32.134 32.500 -0.124 0.000 0.717 41 K HN 0.165 nan 8.250 nan 0.000 0.438 42 A N 1.554 124.281 122.820 -0.155 0.000 1.948 42 A HA -0.181 4.139 4.320 0.000 0.000 0.220 42 A C 2.110 179.598 177.584 -0.160 0.000 1.177 42 A CA 1.477 53.422 52.037 -0.154 0.000 0.636 42 A CB -0.831 18.061 19.000 -0.181 0.000 0.815 42 A HN 0.210 nan 8.150 nan 0.000 0.449 43 L N -1.225 119.899 121.223 -0.165 0.000 2.265 43 L HA -0.157 4.183 4.340 0.000 0.000 0.215 43 L C 2.702 179.506 176.870 -0.109 0.000 1.117 43 L CA 0.945 55.703 54.840 -0.135 0.000 0.782 43 L CB -0.403 41.607 42.059 -0.081 0.000 0.914 43 L HN 0.384 nan 8.230 nan 0.000 0.441 44 R N -0.140 120.299 120.500 -0.101 0.000 2.189 44 R HA -0.056 4.284 4.340 0.000 0.000 0.223 44 R C 0.557 176.802 176.300 -0.093 0.000 1.092 44 R CA 0.292 56.340 56.100 -0.086 0.000 0.989 44 R CB -0.158 30.099 30.300 -0.070 0.000 0.876 44 R HN 0.498 nan 8.270 nan 0.000 0.457 45 Q N 1.457 121.196 119.800 -0.101 0.000 2.315 45 Q HA 0.017 4.357 4.340 0.000 0.000 0.289 45 Q C -0.190 175.738 176.000 -0.120 0.000 1.044 45 Q CA 0.438 56.185 55.803 -0.093 0.000 0.920 45 Q CB 0.560 29.243 28.738 -0.091 0.000 1.214 45 Q HN 0.047 nan 8.270 nan 0.000 0.392 46 R N 2.090 122.537 120.500 -0.089 0.000 2.500 46 R HA 0.407 4.747 4.340 0.000 0.000 0.275 46 R C -0.088 176.180 176.300 -0.053 0.000 1.051 46 R CA -0.515 55.507 56.100 -0.130 0.000 1.088 46 R CB 0.449 30.737 30.300 -0.021 0.000 1.063 46 R HN 0.545 nan 8.270 nan 0.000 0.511 47 L N -0.246 120.938 121.223 -0.065 0.000 2.343 47 L HA 0.543 4.883 4.340 0.000 0.000 0.275 47 L C 0.917 177.934 176.870 0.245 0.000 1.056 47 L CA -0.946 53.902 54.840 0.014 0.000 0.804 47 L CB 0.651 42.546 42.059 -0.274 0.000 1.203 47 L HN 0.573 nan 8.230 nan 0.000 0.440 48 G N 1.020 109.986 108.800 0.276 0.000 2.684 48 G HA2 0.285 4.245 3.960 0.000 0.000 0.255 48 G HA3 0.285 4.245 3.960 0.000 0.000 0.255 48 G C -1.768 173.242 174.900 0.184 0.000 1.219 48 G CA -0.982 44.240 45.100 0.204 0.000 0.901 48 G HN 0.591 nan 8.290 nan 0.000 0.548 49 P HA -0.102 nan 4.420 nan 0.000 0.220 49 P C 1.577 178.867 177.300 -0.016 0.000 1.144 49 P CA 1.157 64.264 63.100 0.012 0.000 0.800 49 P CB 0.186 31.871 31.700 -0.025 0.000 0.772 50 E N -1.541 118.623 120.200 -0.060 0.000 2.472 50 E HA -0.166 4.184 4.350 0.000 0.000 0.200 50 E C 1.083 177.500 176.600 -0.304 0.000 1.046 50 E CA 1.107 57.391 56.400 -0.194 0.000 0.871 50 E CB -0.935 28.604 29.700 -0.269 0.000 0.806 50 E HN 0.419 nan 8.360 nan 0.000 0.533 51 Y N 0.707 120.983 120.300 -0.040 0.000 2.500 51 Y HA 0.144 4.694 4.550 0.000 0.000 0.284 51 Y C 1.202 177.043 175.900 -0.099 0.000 1.118 51 Y CA -0.372 57.690 58.100 -0.063 0.000 1.241 51 Y CB 0.483 38.917 38.460 -0.044 0.000 1.171 51 Y HN -0.090 nan 8.280 nan 0.000 0.540 52 I N 1.633 122.244 120.570 0.069 0.000 2.496 52 I HA 0.120 4.290 4.170 0.000 0.000 0.285 52 I C 0.458 176.482 176.117 -0.154 0.000 1.080 52 I CA -0.208 61.068 61.300 -0.040 0.000 1.404 52 I CB 0.056 38.062 38.000 0.010 0.000 1.403 52 I HN 0.032 nan 8.210 nan 0.000 0.539 53 S N 4.314 119.808 115.700 -0.345 0.000 2.709 53 S HA 0.911 5.381 4.470 0.000 0.000 0.302 53 S C -0.316 174.020 174.600 -0.441 0.000 1.127 53 S CA -0.710 57.247 58.200 -0.404 0.000 0.905 53 S CB 2.269 65.183 63.200 -0.476 0.000 1.151 53 S HN 0.706 nan 8.310 nan 0.000 0.510 54 S N -0.314 115.290 115.700 -0.161 0.000 2.607 54 S HA 0.889 5.359 4.470 0.000 0.000 0.273 54 S C -0.929 173.820 174.600 0.248 0.000 1.148 54 S CA -1.210 57.047 58.200 0.094 0.000 0.833 54 S CB 1.713 64.944 63.200 0.050 0.000 1.130 54 S HN 1.218 nan 8.310 nan 0.000 0.470 55 R N -0.198 120.459 120.500 0.262 0.000 2.817 55 R HA 0.689 5.029 4.340 0.000 0.000 0.268 55 R C -1.287 175.076 176.300 0.104 0.000 1.027 55 R CA -1.111 55.095 56.100 0.176 0.000 0.928 55 R CB 0.831 31.224 30.300 0.155 0.000 1.228 55 R HN 0.481 nan 8.270 nan 0.000 0.469 56 M N 1.885 121.527 119.600 0.071 0.000 2.084 56 M HA 0.398 4.878 4.480 0.000 0.000 0.351 56 M C -0.176 176.149 176.300 0.042 0.000 1.240 56 M CA -0.742 54.588 55.300 0.051 0.000 1.083 56 M CB 1.050 33.675 32.600 0.041 0.000 1.593 56 M HN 0.892 nan 8.290 nan 0.000 0.463 57 A N 3.013 125.857 122.820 0.039 0.000 2.313 57 A HA 0.578 4.898 4.320 0.000 0.000 0.261 57 A C 1.351 178.953 177.584 0.030 0.000 1.090 57 A CA 0.137 52.193 52.037 0.033 0.000 0.807 57 A CB -0.104 18.915 19.000 0.031 0.000 1.055 57 A HN 0.986 nan 8.150 nan 0.000 0.492 58 G N 0.426 109.244 108.800 0.030 0.000 2.442 58 G HA2 -0.044 3.916 3.960 0.000 0.000 0.219 58 G HA3 -0.044 3.916 3.960 0.000 0.000 0.219 58 G C 1.181 176.096 174.900 0.025 0.000 1.141 58 G CA 1.127 46.245 45.100 0.030 0.000 0.763 58 G HN 1.326 nan 8.290 nan 0.000 0.554 59 G N 0.032 108.846 108.800 0.022 0.000 3.094 59 G HA2 0.371 4.331 3.960 0.000 0.000 0.208 59 G HA3 0.371 4.331 3.960 0.000 0.000 0.208 59 G C 1.201 176.112 174.900 0.018 0.000 1.189 59 G CA 0.450 45.561 45.100 0.018 0.000 0.856 59 G HN 1.352 nan 8.290 nan 0.000 0.510 60 G N -0.184 108.629 108.800 0.021 0.000 2.305 60 G HA2 -0.224 3.736 3.960 0.000 0.000 0.287 60 G HA3 -0.224 3.736 3.960 0.000 0.000 0.287 60 G C 0.104 175.017 174.900 0.021 0.000 1.036 60 G CA 0.538 45.651 45.100 0.021 0.000 0.887 60 G HN 1.067 nan 8.290 nan 0.000 0.505 61 Q N -1.149 118.665 119.800 0.025 0.000 2.347 61 Q HA 0.662 5.002 4.340 0.000 0.000 0.271 61 Q C -0.130 175.890 176.000 0.035 0.000 1.064 61 Q CA -1.249 54.569 55.803 0.026 0.000 0.800 61 Q CB 2.093 30.844 28.738 0.023 0.000 1.304 61 Q HN 0.176 nan 8.270 nan 0.000 0.438 62 K N 1.601 122.022 120.400 0.035 0.000 2.448 62 K HA 0.212 4.532 4.320 0.000 0.000 0.278 62 K C -1.166 175.470 176.600 0.060 0.000 1.009 62 K CA -0.046 56.269 56.287 0.047 0.000 0.995 62 K CB 0.630 33.151 32.500 0.034 0.000 0.917 62 K HN 0.535 nan 8.250 nan 0.000 0.481 63 V N 5.133 125.102 119.914 0.091 0.000 2.525 63 V HA 0.188 4.308 4.120 0.000 0.000 0.299 63 V C -0.399 175.810 176.094 0.191 0.000 1.034 63 V CA -0.998 61.373 62.300 0.118 0.000 0.863 63 V CB 1.467 33.354 31.823 0.106 0.000 0.999 63 V HN 0.911 nan 8.190 nan 0.000 0.423 64 C N 5.490 124.885 119.300 0.158 0.000 2.405 64 C HA 0.872 5.332 4.460 0.000 0.000 0.365 64 C C -0.233 174.904 174.990 0.246 0.000 1.233 64 C CA -0.523 58.581 59.018 0.144 0.000 2.230 64 C CB -0.006 27.780 27.740 0.077 0.000 2.443 64 C HN 0.948 nan 8.230 nan 0.000 0.556 65 Y N -0.369 119.959 120.300 0.047 0.000 2.713 65 Y HA 0.782 5.332 4.550 0.000 0.000 0.335 65 Y C -1.459 174.465 175.900 0.039 0.000 1.222 65 Y CA -1.523 56.601 58.100 0.039 0.000 1.061 65 Y CB 0.425 38.903 38.460 0.030 0.000 1.314 65 Y HN 0.490 nan 8.280 nan 0.000 0.453 66 I N 2.057 122.693 120.570 0.111 0.000 2.441 66 I HA 0.342 4.512 4.170 0.000 0.000 0.295 66 I C -0.561 175.635 176.117 0.131 0.000 0.994 66 I CA -0.931 60.370 61.300 0.002 0.000 1.144 66 I CB 1.912 39.922 38.000 0.017 0.000 1.314 66 I HN 0.608 nan 8.210 nan 0.000 0.445 67 E N 3.333 123.541 120.200 0.014 0.000 2.360 67 E HA 0.110 4.460 4.350 0.000 0.000 0.269 67 E C 1.062 177.640 176.600 -0.037 0.000 1.022 67 E CA 0.027 56.471 56.400 0.073 0.000 0.887 67 E CB 1.225 30.925 29.700 -0.001 0.000 0.990 67 E HN 0.864 nan 8.360 nan 0.000 0.426 68 G N 3.257 112.099 108.800 0.071 0.000 2.556 68 G HA2 -0.367 3.593 3.960 0.000 0.000 0.220 68 G HA3 -0.367 3.593 3.960 0.000 0.000 0.220 68 G C 1.277 176.204 174.900 0.046 0.000 1.156 68 G CA 1.502 46.641 45.100 0.064 0.000 0.766 68 G HN 0.843 nan 8.290 nan 0.000 0.583 69 H N 0.246 119.368 119.070 0.088 0.000 2.456 69 H HA 0.082 4.638 4.556 0.000 0.000 0.296 69 H C 2.342 177.723 175.328 0.087 0.000 1.079 69 H CA 1.150 57.249 56.048 0.086 0.000 1.322 69 H CB -0.302 29.505 29.762 0.074 0.000 1.388 69 H HN 0.300 nan 8.280 nan 0.000 0.538 70 R N 0.690 120.933 120.500 -0.427 0.000 2.090 70 R HA -0.005 4.335 4.340 0.000 0.000 0.228 70 R C 2.638 178.923 176.300 -0.025 0.000 1.110 70 R CA 1.049 57.055 56.100 -0.158 0.000 0.973 70 R CB -0.265 29.963 30.300 -0.119 0.000 0.869 70 R HN 0.226 nan 8.270 nan 0.000 0.440 71 V N 1.718 121.596 119.914 -0.060 0.000 2.343 71 V HA -0.221 3.899 4.120 0.000 0.000 0.247 71 V C 2.392 178.427 176.094 -0.099 0.000 1.051 71 V CA 1.582 63.834 62.300 -0.079 0.000 1.036 71 V CB -0.404 31.380 31.823 -0.066 0.000 0.654 71 V HN 0.222 nan 8.190 nan 0.000 0.451 72 I N 0.475 121.038 120.570 -0.012 0.000 2.208 72 I HA -0.237 3.933 4.170 0.000 0.000 0.245 72 I C 2.344 178.505 176.117 0.074 0.000 1.097 72 I CA 1.487 62.825 61.300 0.063 0.000 1.363 72 I CB -0.429 37.697 38.000 0.210 0.000 1.051 72 I HN 0.366 nan 8.210 nan 0.000 0.413 73 N N 0.621 119.372 118.700 0.085 0.000 2.270 73 N HA -0.065 4.675 4.740 0.000 0.000 0.181 73 N C 1.941 177.465 175.510 0.024 0.000 1.016 73 N CA 1.019 54.127 53.050 0.097 0.000 0.870 73 N CB -0.248 38.312 38.487 0.122 0.000 0.979 73 N HN 0.300 nan 8.380 nan 0.000 0.431 74 L N 0.742 121.942 121.223 -0.038 0.000 2.017 74 L HA -0.155 4.185 4.340 0.000 0.000 0.208 74 L C 2.399 179.135 176.870 -0.223 0.000 1.073 74 L CA 1.306 56.069 54.840 -0.129 0.000 0.745 74 L CB -0.477 41.463 42.059 -0.198 0.000 0.894 74 L HN 0.105 nan 8.230 nan 0.000 0.432 75 A N 0.124 122.761 122.820 -0.305 0.000 1.865 75 A HA -0.240 4.080 4.320 0.000 0.000 0.217 75 A C 2.065 179.503 177.584 -0.242 0.000 1.191 75 A CA 2.064 53.793 52.037 -0.514 0.000 0.623 75 A CB -0.686 17.549 19.000 -1.275 0.000 0.826 75 A HN 0.453 nan 8.150 nan 0.000 0.444 76 N N 0.003 118.738 118.700 0.059 0.000 2.149 76 N HA -0.131 4.609 4.740 0.000 0.000 0.188 76 N C 1.514 177.138 175.510 0.190 0.000 1.019 76 N CA 1.452 54.716 53.050 0.357 0.000 0.857 76 N CB -0.297 38.426 38.487 0.392 0.000 0.997 76 N HN 0.498 nan 8.380 nan 0.000 0.426 77 E N 0.074 120.306 120.200 0.053 0.000 2.216 77 E HA -0.045 4.305 4.350 0.000 0.000 0.192 77 E C 1.783 178.325 176.600 -0.097 0.000 0.988 77 E CA 0.280 56.686 56.400 0.010 0.000 0.834 77 E CB -0.117 29.582 29.700 -0.001 0.000 0.772 77 E HN 0.286 nan 8.360 nan 0.000 0.479 78 M N -0.637 118.802 119.600 -0.267 0.000 2.236 78 M HA -0.003 4.477 4.480 0.000 0.000 0.266 78 M C 0.974 176.935 176.300 -0.565 0.000 1.070 78 M CA 1.434 56.399 55.300 -0.558 0.000 1.137 78 M CB 0.050 32.063 32.600 -0.978 0.000 1.378 78 M HN -0.026 nan 8.290 nan 0.000 0.426 79 F N -0.313 119.646 119.950 0.015 0.000 2.724 79 F HA 0.591 5.118 4.527 0.000 0.000 0.306 79 F C 1.107 177.011 175.800 0.174 0.000 1.100 79 F CA 0.103 58.170 58.000 0.112 0.000 1.255 79 F CB -0.197 38.900 39.000 0.161 0.000 1.072 79 F HN 0.188 nan 8.300 nan 0.000 0.589 80 G N 0.369 109.366 108.800 0.329 0.000 2.712 80 G HA2 -0.258 3.702 3.960 0.000 0.000 0.686 80 G HA3 -0.258 3.702 3.960 0.000 0.000 0.686 80 G C 0.191 175.267 174.900 0.294 0.000 1.181 80 G CA -0.421 44.822 45.100 0.238 0.000 0.762 80 G HN 0.372 nan 8.290 nan 0.000 0.641 81 Y N -0.215 120.238 120.300 0.254 0.000 2.298 81 Y HA -0.148 4.402 4.550 0.000 0.000 0.287 81 Y C 1.813 177.779 175.900 0.111 0.000 1.164 81 Y CA 1.982 60.210 58.100 0.213 0.000 1.229 81 Y CB -0.317 38.218 38.460 0.127 0.000 0.977 81 Y HN 0.707 nan 8.280 nan 0.000 0.538 82 N N -0.552 117.814 118.700 -0.556 0.000 2.238 82 N HA 0.261 5.001 4.740 0.000 0.000 0.222 82 N C 1.366 176.902 175.510 0.043 0.000 1.133 82 N CA 0.224 53.067 53.050 -0.345 0.000 0.854 82 N CB 0.285 38.409 38.487 -0.606 0.000 1.041 82 N HN 0.331 nan 8.380 nan 0.000 0.510 83 G N 0.145 109.060 108.800 0.192 0.000 3.020 83 G HA2 0.079 4.039 3.960 0.000 0.000 0.217 83 G HA3 0.079 4.039 3.960 0.000 0.000 0.217 83 G C -0.219 174.946 174.900 0.441 0.000 1.144 83 G CA -0.360 44.933 45.100 0.322 0.000 0.760 83 G HN 0.496 nan 8.290 nan 0.000 0.548 84 W N -1.190 120.264 121.300 0.256 0.000 3.083 84 W HA 0.802 5.462 4.660 -0.000 0.000 0.333 84 W C -1.183 175.420 176.519 0.140 0.000 1.217 84 W CA -1.659 55.779 57.345 0.155 0.000 1.170 84 W CB 1.035 30.449 29.460 -0.077 0.000 1.437 84 W HN 0.214 nan 8.180 nan 0.000 0.557 85 A N 2.317 125.143 122.820 0.009 0.000 2.602 85 A HA 0.834 5.154 4.320 0.000 0.000 0.290 85 A C -1.497 176.158 177.584 0.119 0.000 1.114 85 A CA -0.649 51.191 52.037 -0.328 0.000 0.683 85 A CB 2.009 20.646 19.000 -0.604 0.000 1.281 85 A HN 1.314 nan 8.150 nan 0.000 0.416 86 H N -0.746 118.260 119.070 -0.106 0.000 3.046 86 H HA 0.824 5.380 4.556 -0.000 0.000 0.363 86 H C -1.188 174.148 175.328 0.013 0.000 1.203 86 H CA -0.085 56.008 56.048 0.074 0.000 1.169 86 H CB 1.307 31.201 29.762 0.221 0.000 1.851 86 H HN 1.206 nan 8.280 nan 0.000 0.546 87 S N 1.880 117.582 115.700 0.005 0.000 2.627 87 S HA 0.622 5.092 4.470 0.000 0.000 0.283 87 S C -0.566 174.066 174.600 0.054 0.000 1.127 87 S CA -1.014 57.136 58.200 -0.082 0.000 0.863 87 S CB 1.647 64.811 63.200 -0.060 0.000 1.121 87 S HN 0.544 nan 8.310 nan 0.000 0.479 88 I N 2.699 123.287 120.570 0.031 0.000 2.291 88 I HA 0.200 4.370 4.170 0.000 0.000 0.290 88 I C 1.608 177.774 176.117 0.081 0.000 1.050 88 I CA -0.461 60.891 61.300 0.086 0.000 1.245 88 I CB 1.318 39.356 38.000 0.064 0.000 1.405 88 I HN 1.014 nan 8.210 nan 0.000 0.478 89 T N 2.022 116.649 114.554 0.121 0.000 2.915 89 T HA -0.079 4.271 4.350 0.000 0.000 0.269 89 T C 0.659 175.408 174.700 0.083 0.000 1.071 89 T CA 0.735 62.884 62.100 0.083 0.000 1.132 89 T CB 0.128 69.043 68.868 0.079 0.000 0.878 89 T HN 0.637 nan 8.240 nan 0.000 0.479 90 Q N -0.378 119.521 119.800 0.164 0.000 2.617 90 Q HA 0.280 4.620 4.340 0.000 0.000 0.270 90 Q C -2.358 173.788 176.000 0.244 0.000 0.967 90 Q CA -0.613 55.287 55.803 0.162 0.000 0.887 90 Q CB 1.756 30.556 28.738 0.104 0.000 1.516 90 Q HN 0.402 nan 8.270 nan 0.000 0.395 91 Q N 2.850 122.736 119.800 0.144 0.000 2.292 91 Q HA 0.458 4.798 4.340 0.000 0.000 0.270 91 Q C -1.780 174.265 176.000 0.075 0.000 1.024 91 Q CA -0.486 55.374 55.803 0.095 0.000 0.768 91 Q CB 1.579 30.331 28.738 0.025 0.000 1.250 91 Q HN 0.596 nan 8.270 nan 0.000 0.447 92 N N 3.359 122.107 118.700 0.080 0.000 2.354 92 N HA 0.287 5.027 4.740 0.000 0.000 0.287 92 N C -1.404 174.103 175.510 -0.007 0.000 1.016 92 N CA -0.269 52.819 53.050 0.063 0.000 0.871 92 N CB 2.001 40.572 38.487 0.139 0.000 1.299 92 N HN 0.378 nan 8.380 nan 0.000 0.482 93 V N 4.009 123.909 119.914 -0.025 0.000 2.405 93 V HA 0.056 4.176 4.120 0.000 0.000 0.264 93 V C 0.927 177.012 176.094 -0.015 0.000 1.048 93 V CA -0.176 62.078 62.300 -0.077 0.000 0.966 93 V CB 1.008 32.786 31.823 -0.075 0.000 1.015 93 V HN 0.655 nan 8.190 nan 0.000 0.477 94 D N 4.198 124.586 120.400 -0.020 0.000 2.144 94 D HA 0.036 4.676 4.640 0.000 0.000 0.200 94 D C 0.164 176.636 176.300 0.286 0.000 0.978 94 D CA 1.705 55.803 54.000 0.164 0.000 0.833 94 D CB 0.171 41.166 40.800 0.325 0.000 0.961 94 D HN 0.602 nan 8.370 nan 0.000 0.470 95 F N -3.045 116.957 119.950 0.087 0.000 2.746 95 F HA 0.458 4.985 4.527 0.000 0.000 0.311 95 F C -1.815 174.044 175.800 0.098 0.000 1.135 95 F CA -1.340 56.715 58.000 0.092 0.000 0.954 95 F CB 1.042 40.107 39.000 0.108 0.000 1.276 95 F HN -0.374 nan 8.300 nan 0.000 0.440 96 V N 2.576 122.668 119.914 0.296 0.000 2.398 96 V HA 0.405 4.525 4.120 0.000 0.000 0.282 96 V C -1.388 174.946 176.094 0.401 0.000 1.014 96 V CA -0.407 62.042 62.300 0.249 0.000 0.838 96 V CB 1.209 33.095 31.823 0.105 0.000 1.018 96 V HN 0.746 nan 8.190 nan 0.000 0.432 97 D N 3.611 124.330 120.400 0.533 0.000 2.192 97 D HA 0.558 5.198 4.640 0.000 0.000 0.246 97 D C -0.566 175.988 176.300 0.425 0.000 1.042 97 D CA -0.314 53.939 54.000 0.422 0.000 0.847 97 D CB 2.852 43.861 40.800 0.348 0.000 1.186 97 D HN 0.401 nan 8.370 nan 0.000 0.461 98 L N 2.150 123.501 121.223 0.213 0.000 2.295 98 L HA 0.383 4.723 4.340 0.000 0.000 0.281 98 L C -0.127 176.745 176.870 0.003 0.000 1.018 98 L CA 0.041 54.846 54.840 -0.060 0.000 0.841 98 L CB 0.470 42.418 42.059 -0.186 0.000 1.218 98 L HN 0.288 nan 8.230 nan 0.000 0.424 99 N N 3.305 122.046 118.700 0.068 0.000 2.184 99 N HA 0.236 4.976 4.740 0.000 0.000 0.206 99 N C -0.374 175.130 175.510 -0.011 0.000 1.151 99 N CA -0.046 53.001 53.050 -0.006 0.000 0.878 99 N CB 0.390 38.791 38.487 -0.143 0.000 1.014 99 N HN 0.724 nan 8.380 nan 0.000 0.512 100 N N -1.257 117.436 118.700 -0.012 0.000 2.451 100 N HA 0.026 4.766 4.740 0.000 0.000 0.233 100 N C 0.542 176.008 175.510 -0.073 0.000 1.718 100 N CA -0.170 52.868 53.050 -0.020 0.000 1.506 100 N CB 0.012 38.514 38.487 0.025 0.000 1.111 100 N HN -0.033 nan 8.380 nan 0.000 1.023 101 G N 0.314 109.068 108.800 -0.077 0.000 3.441 101 G HA2 0.312 4.272 3.960 0.000 0.000 0.263 101 G HA3 0.312 4.272 3.960 0.000 0.000 0.263 101 G C -0.173 174.599 174.900 -0.213 0.000 1.014 101 G CA -0.043 44.978 45.100 -0.131 0.000 0.833 101 G HN 0.100 nan 8.290 nan 0.000 0.514 102 K N 0.085 120.371 120.400 -0.189 0.000 2.208 102 K HA 0.635 4.955 4.320 0.000 0.000 0.247 102 K C -1.397 174.995 176.600 -0.348 0.000 0.953 102 K CA -0.745 55.417 56.287 -0.207 0.000 0.837 102 K CB 2.019 34.481 32.500 -0.063 0.000 1.131 102 K HN 0.014 nan 8.250 nan 0.000 0.431 103 F N 1.204 121.039 119.950 -0.191 0.000 2.422 103 F HA 0.354 4.881 4.527 0.000 0.000 0.333 103 F C -0.488 175.003 175.800 -0.514 0.000 1.095 103 F CA -0.615 57.288 58.000 -0.162 0.000 1.038 103 F CB 0.954 39.907 39.000 -0.078 0.000 1.156 103 F HN 0.324 nan 8.300 nan 0.000 0.483 104 Y N 1.991 122.489 120.300 0.330 0.000 2.338 104 Y HA 0.612 5.162 4.550 0.000 0.000 0.328 104 Y C -0.676 175.417 175.900 0.321 0.000 0.965 104 Y CA -1.101 57.188 58.100 0.315 0.000 1.208 104 Y CB 1.556 40.213 38.460 0.328 0.000 1.132 104 Y HN 0.198 nan 8.280 nan 0.000 0.469 105 V N 2.385 122.363 119.914 0.106 0.000 2.588 105 V HA 0.862 4.982 4.120 0.000 0.000 0.304 105 V C 0.043 175.831 176.094 -0.511 0.000 1.042 105 V CA -0.903 61.221 62.300 -0.294 0.000 0.877 105 V CB 2.051 33.756 31.823 -0.197 0.000 0.996 105 V HN 0.878 nan 8.190 nan 0.000 0.425 106 G N 2.773 110.910 108.800 -1.106 0.000 2.626 106 G HA2 0.666 4.626 3.960 0.000 0.000 0.304 106 G HA3 0.666 4.626 3.960 0.000 0.000 0.304 106 G C -1.436 173.094 174.900 -0.617 0.000 1.385 106 G CA -0.470 44.249 45.100 -0.635 0.000 0.957 106 G HN 0.553 nan 8.290 nan 0.000 0.504 107 V N 1.392 120.798 119.914 -0.847 0.000 2.789 107 V HA 0.604 4.724 4.120 0.000 0.000 0.311 107 V C 0.119 175.624 176.094 -0.982 0.000 1.073 107 V CA -0.850 61.044 62.300 -0.676 0.000 0.921 107 V CB 1.795 33.372 31.823 -0.410 0.000 1.009 107 V HN 1.165 nan 8.190 nan 0.000 0.426 108 C N 2.366 121.374 119.300 -0.488 0.000 2.561 108 C HA 1.022 5.482 4.460 0.000 0.000 0.319 108 C C 0.034 174.880 174.990 -0.241 0.000 1.198 108 C CA -0.665 58.152 59.018 -0.335 0.000 1.665 108 C CB 0.629 28.339 27.740 -0.051 0.000 2.258 108 C HN 1.268 nan 8.230 nan 0.000 0.493 109 A N 1.976 124.610 122.820 -0.310 0.000 2.393 109 A HA 0.853 5.173 4.320 0.000 0.000 0.306 109 A C -1.300 176.061 177.584 -0.372 0.000 1.050 109 A CA -0.357 51.561 52.037 -0.198 0.000 0.724 109 A CB 0.726 19.672 19.000 -0.090 0.000 1.248 109 A HN 0.809 nan 8.150 nan 0.000 0.424 110 F N 1.881 121.862 119.950 0.051 0.000 2.388 110 F HA 0.505 5.032 4.527 0.000 0.000 0.358 110 F C 0.066 175.914 175.800 0.080 0.000 1.122 110 F CA -0.489 57.551 58.000 0.067 0.000 1.056 110 F CB 2.015 41.049 39.000 0.057 0.000 1.155 110 F HN 0.265 nan 8.300 nan 0.000 0.461 111 V N 4.458 124.490 119.914 0.196 0.000 2.459 111 V HA 0.494 4.614 4.120 0.000 0.000 0.295 111 V C -0.185 176.047 176.094 0.229 0.000 1.029 111 V CA -0.942 61.482 62.300 0.208 0.000 0.874 111 V CB 1.823 33.759 31.823 0.189 0.000 0.985 111 V HN 0.635 nan 8.190 nan 0.000 0.438 112 R N 2.996 123.635 120.500 0.231 0.000 2.310 112 R HA 0.673 5.013 4.340 0.000 0.000 0.324 112 R C -1.179 175.298 176.300 0.295 0.000 0.955 112 R CA -0.329 55.912 56.100 0.234 0.000 0.830 112 R CB 1.807 32.200 30.300 0.154 0.000 1.154 112 R HN 0.594 nan 8.270 nan 0.000 0.458 113 V N 4.159 124.287 119.914 0.356 0.000 2.547 113 V HA 0.440 4.560 4.120 0.000 0.000 0.299 113 V C -0.979 175.392 176.094 0.461 0.000 1.040 113 V CA -0.319 62.252 62.300 0.451 0.000 0.913 113 V CB 1.789 33.928 31.823 0.526 0.000 0.992 113 V HN 0.863 nan 8.190 nan 0.000 0.449 114 Q N 4.012 124.081 119.800 0.448 0.000 2.397 114 Q HA 0.532 4.872 4.340 0.000 0.000 0.275 114 Q C -1.975 174.275 176.000 0.417 0.000 1.090 114 Q CA -0.858 55.206 55.803 0.435 0.000 0.809 114 Q CB 2.184 31.166 28.738 0.407 0.000 1.362 114 Q HN 0.718 nan 8.270 nan 0.000 0.431 115 L N 2.730 124.078 121.223 0.208 0.000 2.387 115 L HA 0.294 4.634 4.340 0.000 0.000 0.266 115 L C 1.317 177.977 176.870 -0.350 0.000 1.059 115 L CA 0.190 55.024 54.840 -0.010 0.000 0.801 115 L CB 1.035 43.039 42.059 -0.091 0.000 1.223 115 L HN 0.766 nan 8.230 nan 0.000 0.456 116 K N -0.791 119.240 120.400 -0.615 0.000 2.360 116 K HA -0.210 4.110 4.320 0.000 0.000 0.201 116 K C 0.842 176.996 176.600 -0.744 0.000 1.046 116 K CA 1.633 57.209 56.287 -1.184 0.000 0.940 116 K CB -0.075 32.042 32.500 -0.638 0.000 0.748 116 K HN 0.505 nan 8.250 nan 0.000 0.465 117 D N 0.230 120.362 120.400 -0.447 0.000 2.144 117 D HA -0.083 4.557 4.640 0.000 0.000 0.200 117 D C 1.424 177.646 176.300 -0.131 0.000 0.978 117 D CA 2.090 55.958 54.000 -0.219 0.000 0.833 117 D CB 0.053 40.901 40.800 0.080 0.000 0.961 117 D HN 0.524 nan 8.370 nan 0.000 0.470 118 G N -0.770 107.963 108.800 -0.111 0.000 2.238 118 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 118 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 118 G C 0.394 175.400 174.900 0.177 0.000 0.996 118 G CA 0.517 45.627 45.100 0.017 0.000 0.632 118 G HN 0.667 nan 8.290 nan 0.000 0.503 119 S N 0.407 116.176 115.700 0.115 0.000 2.579 119 S HA 0.650 5.120 4.470 0.000 0.000 0.275 119 S C -0.168 174.512 174.600 0.133 0.000 1.345 119 S CA 0.700 58.929 58.200 0.048 0.000 1.031 119 S CB 0.988 64.216 63.200 0.046 0.000 0.892 119 S HN 1.918 nan 8.310 nan 0.000 0.529 120 Y N -1.965 118.275 120.300 -0.100 0.000 2.656 120 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 120 Y C -1.206 174.449 175.900 -0.408 0.000 1.179 120 Y CA -1.386 56.661 58.100 -0.088 0.000 1.050 120 Y CB 0.744 39.216 38.460 0.021 0.000 1.308 120 Y HN 0.843 nan 8.280 nan 0.000 0.456 121 H N 0.050 119.219 119.070 0.165 0.000 2.954 121 H HA 0.502 5.058 4.556 -0.000 0.000 0.361 121 H C -1.640 173.777 175.328 0.147 0.000 1.122 121 H CA -0.958 55.102 56.048 0.020 0.000 1.217 121 H CB 2.585 32.179 29.762 -0.280 0.000 1.776 121 H HN 0.785 nan 8.280 nan 0.000 0.533 122 E N 2.288 122.661 120.200 0.287 0.000 2.266 122 E HA 0.324 4.674 4.350 0.000 0.000 0.268 122 E C -1.456 175.254 176.600 0.185 0.000 0.879 122 E CA -0.711 55.832 56.400 0.238 0.000 0.762 122 E CB 1.942 31.786 29.700 0.241 0.000 1.199 122 E HN 0.537 nan 8.360 nan 0.000 0.422 123 D N 1.579 122.079 120.400 0.166 0.000 2.596 123 D HA 0.323 4.963 4.640 0.000 0.000 0.262 123 D C -1.186 175.147 176.300 0.055 0.000 1.210 123 D CA -0.423 53.645 54.000 0.114 0.000 0.873 123 D CB 2.254 43.085 40.800 0.051 0.000 1.408 123 D HN 0.251 nan 8.370 nan 0.000 0.441 124 V N -0.378 119.509 119.914 -0.045 0.000 2.617 124 V HA 0.917 5.037 4.120 0.000 0.000 0.298 124 V C 0.792 176.794 176.094 -0.153 0.000 1.048 124 V CA -0.611 61.511 62.300 -0.296 0.000 0.964 124 V CB 1.248 32.872 31.823 -0.332 0.000 1.004 124 V HN 0.564 nan 8.190 nan 0.000 0.466 125 G N 1.174 109.866 108.800 -0.181 0.000 2.498 125 G HA2 0.642 4.602 3.960 0.000 0.000 0.312 125 G HA3 0.642 4.602 3.960 0.000 0.000 0.312 125 G C -2.171 172.709 174.900 -0.033 0.000 1.230 125 G CA -0.624 44.436 45.100 -0.067 0.000 0.968 125 G HN 0.624 nan 8.290 nan 0.000 0.481 126 Y N -0.446 119.793 120.300 -0.103 0.000 2.512 126 Y HA 0.651 5.201 4.550 0.000 0.000 0.348 126 Y C 0.279 176.136 175.900 -0.071 0.000 0.990 126 Y CA -0.531 57.516 58.100 -0.089 0.000 1.033 126 Y CB 2.661 41.085 38.460 -0.060 0.000 1.259 126 Y HN 0.792 nan 8.280 nan 0.000 0.461 127 G N 2.741 111.279 108.800 -0.437 0.000 2.590 127 G HA2 0.605 4.566 3.960 0.000 0.000 0.310 127 G HA3 0.605 4.566 3.960 0.000 0.000 0.310 127 G C -2.163 172.615 174.900 -0.203 0.000 1.347 127 G CA -0.660 44.297 45.100 -0.238 0.000 0.963 127 G HN 0.532 nan 8.290 nan 0.000 0.494 128 V N 0.627 120.515 119.914 -0.044 0.000 2.789 128 V HA 0.798 4.918 4.120 0.000 0.000 0.311 128 V C -0.220 175.865 176.094 -0.016 0.000 1.073 128 V CA -0.884 61.425 62.300 0.014 0.000 0.921 128 V CB 2.084 33.986 31.823 0.131 0.000 1.009 128 V HN 0.776 nan 8.190 nan 0.000 0.426 129 S N 3.079 118.767 115.700 -0.022 0.000 2.776 129 S HA 0.549 5.019 4.470 0.000 0.000 0.284 129 S C -1.086 173.485 174.600 -0.049 0.000 1.160 129 S CA -0.529 57.647 58.200 -0.041 0.000 1.051 129 S CB 0.880 64.036 63.200 -0.073 0.000 1.037 129 S HN 0.819 nan 8.310 nan 0.000 0.485 130 E N 2.132 122.295 120.200 -0.062 0.000 2.224 130 E HA 0.573 4.923 4.350 0.000 0.000 0.265 130 E C 0.619 177.052 176.600 -0.279 0.000 0.878 130 E CA -0.478 55.807 56.400 -0.192 0.000 0.759 130 E CB 1.642 31.425 29.700 0.140 0.000 1.164 130 E HN 0.935 nan 8.360 nan 0.000 0.414 131 G N 2.670 111.101 108.800 -0.615 0.000 2.232 131 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 131 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 131 G C 0.306 175.124 174.900 -0.136 0.000 0.996 131 G CA -0.381 44.553 45.100 -0.276 0.000 0.626 131 G HN 0.394 nan 8.290 nan 0.000 0.509 132 L N 0.249 121.414 121.223 -0.096 0.000 2.476 132 L HA 0.357 4.697 4.340 0.000 0.000 0.264 132 L C 1.722 178.641 176.870 0.083 0.000 1.224 132 L CA 0.028 54.868 54.840 -0.000 0.000 0.821 132 L CB 0.425 42.489 42.059 0.008 0.000 1.101 132 L HN 0.048 nan 8.230 nan 0.000 0.488 133 K N -0.117 120.346 120.400 0.105 0.000 2.361 133 K HA 0.067 4.387 4.320 0.000 0.000 0.194 133 K C 0.448 177.237 176.600 0.316 0.000 1.032 133 K CA 0.040 56.426 56.287 0.165 0.000 1.048 133 K CB 0.667 33.213 32.500 0.077 0.000 0.842 133 K HN 0.452 nan 8.250 nan 0.000 0.526 134 S N 1.583 117.395 115.700 0.186 0.000 2.430 134 S HA 0.126 4.596 4.470 0.000 0.000 0.289 134 S C 0.895 175.422 174.600 -0.122 0.000 1.143 134 S CA -0.404 57.838 58.200 0.069 0.000 1.067 134 S CB 1.176 64.379 63.200 0.005 0.000 0.964 134 S HN 0.147 nan 8.310 nan 0.000 0.485 135 K N 4.218 124.355 120.400 -0.438 0.000 2.002 135 K HA -0.089 4.231 4.320 0.000 0.000 0.209 135 K C 2.139 178.478 176.600 -0.434 0.000 1.048 135 K CA 1.426 57.132 56.287 -0.969 0.000 0.930 135 K CB -0.476 31.431 32.500 -0.988 0.000 0.714 135 K HN 0.756 nan 8.250 nan 0.000 0.438 136 A N 1.599 124.263 122.820 -0.259 0.000 1.873 136 A HA -0.192 4.128 4.320 0.000 0.000 0.218 136 A C 2.060 179.565 177.584 -0.133 0.000 1.193 136 A CA 1.415 53.355 52.037 -0.162 0.000 0.629 136 A CB -0.751 18.187 19.000 -0.103 0.000 0.826 136 A HN 0.298 nan 8.150 nan 0.000 0.447 137 L N -0.085 121.074 121.223 -0.107 0.000 2.131 137 L HA -0.117 4.223 4.340 0.000 0.000 0.210 137 L C 2.717 179.533 176.870 -0.091 0.000 1.092 137 L CA 2.045 56.839 54.840 -0.077 0.000 0.759 137 L CB -1.512 40.519 42.059 -0.047 0.000 0.903 137 L HN 0.385 nan 8.230 nan 0.000 0.435 138 S N -0.299 115.327 115.700 -0.124 0.000 2.355 138 S HA -0.102 4.368 4.470 0.000 0.000 0.222 138 S C 1.896 176.413 174.600 -0.139 0.000 1.031 138 S CA 0.598 58.725 58.200 -0.122 0.000 0.993 138 S CB -0.080 63.039 63.200 -0.134 0.000 0.859 138 S HN 0.187 nan 8.310 nan 0.000 0.453 139 L N 2.045 123.166 121.223 -0.170 0.000 2.017 139 L HA -0.071 4.269 4.340 0.000 0.000 0.208 139 L C 2.451 179.248 176.870 -0.122 0.000 1.073 139 L CA 1.779 56.525 54.840 -0.155 0.000 0.745 139 L CB -1.326 40.638 42.059 -0.159 0.000 0.894 139 L HN 0.427 nan 8.230 nan 0.000 0.432 140 E N -0.272 119.866 120.200 -0.103 0.000 2.058 140 E HA -0.305 4.045 4.350 0.000 0.000 0.194 140 E C 2.294 178.851 176.600 -0.072 0.000 0.997 140 E CA 1.790 58.144 56.400 -0.078 0.000 0.801 140 E CB -0.086 29.576 29.700 -0.063 0.000 0.746 140 E HN 0.403 nan 8.360 nan 0.000 0.450 141 K N -0.011 120.344 120.400 -0.074 0.000 2.026 141 K HA -0.151 4.169 4.320 0.000 0.000 0.208 141 K C 2.096 178.645 176.600 -0.085 0.000 1.048 141 K CA 1.292 57.539 56.287 -0.066 0.000 0.929 141 K CB -0.247 32.218 32.500 -0.059 0.000 0.713 141 K HN 0.192 nan 8.250 nan 0.000 0.439 142 A N 1.528 124.279 122.820 -0.114 0.000 1.930 142 A HA -0.136 4.184 4.320 0.000 0.000 0.217 142 A C 2.075 179.559 177.584 -0.166 0.000 1.175 142 A CA 1.286 53.230 52.037 -0.156 0.000 0.627 142 A CB -0.400 18.478 19.000 -0.205 0.000 0.815 142 A HN 0.345 nan 8.150 nan 0.000 0.443 143 R N -0.109 120.309 120.500 -0.136 0.000 2.066 143 R HA -0.068 4.272 4.340 0.000 0.000 0.232 143 R C 2.141 178.392 176.300 -0.081 0.000 1.131 143 R CA 1.504 57.535 56.100 -0.115 0.000 0.955 143 R CB -0.324 29.922 30.300 -0.089 0.000 0.851 143 R HN 0.486 nan 8.270 nan 0.000 0.432 144 K N 0.934 121.298 120.400 -0.061 0.000 2.057 144 K HA -0.143 4.177 4.320 0.000 0.000 0.206 144 K C 1.961 178.542 176.600 -0.031 0.000 1.050 144 K CA 1.364 57.633 56.287 -0.031 0.000 0.935 144 K CB -0.007 32.482 32.500 -0.018 0.000 0.715 144 K HN 0.289 nan 8.250 nan 0.000 0.439 145 E N 0.603 120.772 120.200 -0.052 0.000 2.208 145 E HA -0.104 4.246 4.350 0.000 0.000 0.193 145 E C 2.013 178.576 176.600 -0.060 0.000 0.988 145 E CA 0.654 57.026 56.400 -0.047 0.000 0.828 145 E CB -0.015 29.651 29.700 -0.056 0.000 0.763 145 E HN 0.307 nan 8.360 nan 0.000 0.478 146 A N 1.001 123.758 122.820 -0.105 0.000 1.877 146 A HA -0.162 4.158 4.320 0.000 0.000 0.216 146 A C 2.488 180.031 177.584 -0.069 0.000 1.186 146 A CA 1.219 53.177 52.037 -0.131 0.000 0.620 146 A CB -0.729 18.138 19.000 -0.221 0.000 0.822 146 A HN 0.110 nan 8.150 nan 0.000 0.443 147 V N -0.307 119.586 119.914 -0.036 0.000 2.255 147 V HA -0.254 3.866 4.120 0.000 0.000 0.247 147 V C 2.770 178.886 176.094 0.038 0.000 1.051 147 V CA 2.585 64.897 62.300 0.020 0.000 1.018 147 V CB -1.354 30.498 31.823 0.049 0.000 0.641 147 V HN 0.609 nan 8.190 nan 0.000 0.445 148 T N -0.598 113.975 114.554 0.031 0.000 2.720 148 T HA -0.240 4.110 4.350 0.000 0.000 0.268 148 T C 1.719 176.431 174.700 0.021 0.000 1.037 148 T CA 1.902 64.023 62.100 0.035 0.000 1.144 148 T CB -0.405 68.487 68.868 0.040 0.000 0.864 148 T HN 0.587 nan 8.240 nan 0.000 0.444 149 D N 0.590 120.993 120.400 0.005 0.000 2.117 149 D HA -0.031 4.609 4.640 0.000 0.000 0.197 149 D C 2.307 178.610 176.300 0.005 0.000 0.987 149 D CA 1.330 55.332 54.000 0.003 0.000 0.829 149 D CB -0.616 40.181 40.800 -0.006 0.000 0.961 149 D HN 0.376 nan 8.370 nan 0.000 0.460 150 G N 0.364 109.163 108.800 -0.002 0.000 2.421 150 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 150 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 150 G C 1.519 176.445 174.900 0.042 0.000 1.171 150 G CA 0.894 45.997 45.100 0.005 0.000 0.775 150 G HN 0.348 nan 8.290 nan 0.000 0.543 151 L N 0.883 122.135 121.223 0.048 0.000 2.012 151 L HA -0.032 4.308 4.340 0.000 0.000 0.210 151 L C 2.696 179.583 176.870 0.028 0.000 1.073 151 L CA 2.111 56.973 54.840 0.037 0.000 0.748 151 L CB -0.655 41.374 42.059 -0.050 0.000 0.891 151 L HN 0.163 nan 8.230 nan 0.000 0.431 152 K N -0.754 119.655 120.400 0.014 0.000 2.063 152 K HA -0.172 4.148 4.320 0.000 0.000 0.208 152 K C 2.156 178.761 176.600 0.008 0.000 1.048 152 K CA 1.803 58.095 56.287 0.008 0.000 0.928 152 K CB -0.227 32.284 32.500 0.018 0.000 0.713 152 K HN 0.395 nan 8.250 nan 0.000 0.442 153 R N 0.442 120.949 120.500 0.011 0.000 2.092 153 R HA -0.058 4.282 4.340 0.000 0.000 0.231 153 R C 2.452 178.748 176.300 -0.007 0.000 1.119 153 R CA 1.083 57.181 56.100 -0.002 0.000 0.970 153 R CB -0.380 29.919 30.300 -0.001 0.000 0.864 153 R HN 0.177 nan 8.270 nan 0.000 0.440 154 A N 1.531 124.371 122.820 0.034 0.000 1.865 154 A HA -0.167 4.153 4.320 0.000 0.000 0.217 154 A C 2.035 179.632 177.584 0.022 0.000 1.191 154 A CA 1.178 53.249 52.037 0.056 0.000 0.623 154 A CB -0.521 18.568 19.000 0.148 0.000 0.826 154 A HN 0.100 nan 8.150 nan 0.000 0.444 155 L N 0.130 121.408 121.223 0.093 0.000 2.129 155 L HA -0.175 4.165 4.340 0.000 0.000 0.212 155 L C 2.556 179.474 176.870 0.081 0.000 1.087 155 L CA 1.708 56.649 54.840 0.168 0.000 0.757 155 L CB -1.161 40.946 42.059 0.080 0.000 0.896 155 L HN 0.411 nan 8.230 nan 0.000 0.434 156 R N -1.169 119.316 120.500 -0.024 0.000 2.139 156 R HA -0.151 4.189 4.340 0.000 0.000 0.243 156 R C 2.169 178.383 176.300 -0.143 0.000 1.145 156 R CA 1.436 57.493 56.100 -0.070 0.000 0.976 156 R CB -0.518 29.732 30.300 -0.083 0.000 0.866 156 R HN 0.342 nan 8.270 nan 0.000 0.449 157 S N 0.624 116.142 115.700 -0.303 0.000 2.440 157 S HA -0.110 4.360 4.470 0.000 0.000 0.238 157 S C 1.444 175.735 174.600 -0.515 0.000 1.010 157 S CA 1.171 59.013 58.200 -0.596 0.000 0.972 157 S CB -0.238 62.217 63.200 -1.242 0.000 0.774 157 S HN 0.276 nan 8.310 nan 0.000 0.501 158 F N 1.396 121.298 119.950 -0.079 0.000 2.558 158 F HA 0.272 4.799 4.527 0.000 0.000 0.298 158 F C 1.604 177.401 175.800 -0.004 0.000 1.119 158 F CA 0.465 58.498 58.000 0.055 0.000 1.451 158 F CB 0.107 39.234 39.000 0.211 0.000 1.091 158 F HN 0.350 nan 8.300 nan 0.000 0.563 159 G N -0.823 108.020 108.800 0.072 0.000 2.368 159 G HA2 -0.103 3.857 3.960 0.000 0.000 0.302 159 G HA3 -0.103 3.857 3.960 0.000 0.000 0.302 159 G C -0.235 174.620 174.900 -0.075 0.000 1.329 159 G CA -0.611 44.484 45.100 -0.009 0.000 0.935 159 G HN -0.170 nan 8.290 nan 0.000 0.590 160 N N 0.044 118.675 118.700 -0.114 0.000 2.036 160 N HA -0.175 4.565 4.740 0.000 0.000 0.195 160 N C 2.691 178.081 175.510 -0.200 0.000 1.037 160 N CA 2.133 55.076 53.050 -0.178 0.000 0.855 160 N CB -0.601 37.773 38.487 -0.188 0.000 1.033 160 N HN 0.968 nan 8.380 nan 0.000 0.423 161 A N 0.632 123.342 122.820 -0.183 0.000 2.084 161 A HA -0.092 4.228 4.320 0.000 0.000 0.221 161 A C 1.702 179.139 177.584 -0.245 0.000 1.161 161 A CA 0.981 52.880 52.037 -0.229 0.000 0.653 161 A CB -0.240 18.631 19.000 -0.215 0.000 0.802 161 A HN 0.187 nan 8.150 nan 0.000 0.457 162 L N -1.888 119.237 121.223 -0.162 0.000 2.769 162 L HA 0.272 4.612 4.340 0.000 0.000 0.240 162 L C 1.460 178.258 176.870 -0.120 0.000 1.163 162 L CA 1.307 56.070 54.840 -0.129 0.000 0.962 162 L CB -0.549 41.510 42.059 -0.000 0.000 1.258 162 L HN 0.623 nan 8.230 nan 0.000 0.513 163 G N -0.032 108.673 108.800 -0.158 0.000 2.229 163 G HA2 -0.268 3.692 3.960 0.000 0.000 0.189 163 G HA3 -0.268 3.692 3.960 0.000 0.000 0.189 163 G C 1.030 175.845 174.900 -0.141 0.000 1.000 163 G CA 0.289 45.305 45.100 -0.139 0.000 0.663 163 G HN 0.358 nan 8.290 nan 0.000 0.493 164 N N 0.547 119.159 118.700 -0.146 0.000 2.364 164 N HA -0.151 4.589 4.740 0.000 0.000 0.183 164 N C 2.503 177.902 175.510 -0.186 0.000 1.022 164 N CA 2.014 54.980 53.050 -0.141 0.000 0.883 164 N CB -0.300 38.111 38.487 -0.126 0.000 0.965 164 N HN 0.832 nan 8.380 nan 0.000 0.438 165 C N -0.358 118.760 119.300 -0.304 0.000 2.457 165 C HA 0.099 4.559 4.460 0.000 0.000 0.278 165 C C 2.501 177.260 174.990 -0.385 0.000 1.309 165 C CA -0.494 58.230 59.018 -0.491 0.000 1.735 165 C CB -1.477 25.689 27.740 -0.957 0.000 1.992 165 C HN 0.354 nan 8.230 nan 0.000 0.493 166 I N 2.549 122.965 120.570 -0.255 0.000 2.354 166 I HA -0.172 3.998 4.170 0.000 0.000 0.258 166 I C 1.866 178.036 176.117 0.088 0.000 1.111 166 I CA 1.942 63.250 61.300 0.013 0.000 1.390 166 I CB -0.408 37.601 38.000 0.015 0.000 1.072 166 I HN 0.566 nan 8.210 nan 0.000 0.441 167 L N -1.736 119.506 121.223 0.032 0.000 2.808 167 L HA 0.365 4.705 4.340 0.000 0.000 0.246 167 L C 0.364 177.266 176.870 0.054 0.000 1.153 167 L CA -0.003 54.867 54.840 0.050 0.000 0.956 167 L CB -1.368 40.704 42.059 0.021 0.000 1.270 167 L HN -0.016 nan 8.230 nan 0.000 0.528 168 D N 1.876 122.316 120.400 0.066 0.000 2.352 168 D HA 0.105 4.745 4.640 0.000 0.000 0.245 168 D C 1.068 177.444 176.300 0.127 0.000 1.224 168 D CA 0.205 54.249 54.000 0.073 0.000 0.879 168 D CB 1.204 42.031 40.800 0.046 0.000 1.057 168 D HN 0.141 nan 8.370 nan 0.000 0.491 169 K N 2.258 122.704 120.400 0.077 0.000 2.160 169 K HA -0.158 4.162 4.320 0.000 0.000 0.206 169 K C 1.003 177.637 176.600 0.057 0.000 1.047 169 K CA 1.273 57.597 56.287 0.061 0.000 0.930 169 K CB 0.209 32.730 32.500 0.036 0.000 0.720 169 K HN 0.486 nan 8.250 nan 0.000 0.450 170 D N -0.284 120.156 120.400 0.066 0.000 2.224 170 D HA -0.150 4.490 4.640 0.000 0.000 0.205 170 D C 1.713 178.058 176.300 0.075 0.000 0.965 170 D CA 0.927 54.959 54.000 0.055 0.000 0.852 170 D CB -0.061 40.769 40.800 0.050 0.000 0.947 170 D HN 0.275 nan 8.370 nan 0.000 0.494 171 Y N 1.610 121.905 120.300 -0.008 0.000 2.243 171 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 171 Y C 2.161 178.057 175.900 -0.007 0.000 1.124 171 Y CA 0.950 59.044 58.100 -0.010 0.000 1.159 171 Y CB -0.442 38.010 38.460 -0.014 0.000 1.008 171 Y HN -0.172 nan 8.280 nan 0.000 0.527 172 L N 0.123 121.296 121.223 -0.084 0.000 2.017 172 L HA -0.231 4.109 4.340 0.000 0.000 0.208 172 L C 2.764 179.535 176.870 -0.165 0.000 1.073 172 L CA 1.837 56.574 54.840 -0.171 0.000 0.745 172 L CB -0.585 41.473 42.059 -0.002 0.000 0.894 172 L HN 0.171 nan 8.230 nan 0.000 0.432 173 R N 0.133 120.582 120.500 -0.085 0.000 2.080 173 R HA -0.210 4.130 4.340 0.000 0.000 0.236 173 R C 2.556 178.801 176.300 -0.091 0.000 1.137 173 R CA 1.983 58.044 56.100 -0.065 0.000 0.943 173 R CB -0.325 29.958 30.300 -0.028 0.000 0.846 173 R HN 0.351 nan 8.270 nan 0.000 0.431 174 S N -0.231 115.406 115.700 -0.104 0.000 2.547 174 S HA -0.039 4.431 4.470 0.000 0.000 0.235 174 S C 1.843 176.350 174.600 -0.156 0.000 0.980 174 S CA 0.506 58.645 58.200 -0.101 0.000 0.941 174 S CB -0.113 63.049 63.200 -0.063 0.000 0.763 174 S HN 0.397 nan 8.310 nan 0.000 0.532 175 L N 1.012 122.084 121.223 -0.252 0.000 2.162 175 L HA 0.060 4.400 4.340 0.000 0.000 0.205 175 L C 2.502 179.279 176.870 -0.155 0.000 1.086 175 L CA 0.768 55.444 54.840 -0.272 0.000 0.778 175 L CB -0.482 41.318 42.059 -0.432 0.000 0.928 175 L HN 0.389 nan 8.230 nan 0.000 0.446 176 N N 0.576 119.200 118.700 -0.127 0.000 2.223 176 N HA -0.170 4.571 4.740 0.000 0.000 0.185 176 N C 1.053 176.526 175.510 -0.061 0.000 1.016 176 N CA 1.049 54.052 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 0.319 nan 8.380 nan 0.000 0.429 177 K N 0.697 121.059 120.400 -0.062 0.000 2.630 177 K HA 0.158 4.478 4.320 0.000 0.000 0.204 177 K C -0.050 176.524 176.600 -0.044 0.000 1.024 177 K CA 0.195 56.455 56.287 -0.046 0.000 1.157 177 K CB 0.209 32.685 32.500 -0.041 0.000 0.899 177 K HN 0.123 nan 8.250 nan 0.000 0.501 178 L N 1.193 122.385 121.223 -0.052 0.000 2.346 178 L HA 0.396 4.736 4.340 0.000 0.000 0.274 178 L C -2.300 174.547 176.870 -0.038 0.000 1.007 178 L CA -2.586 52.227 54.840 -0.044 0.000 0.818 178 L CB 1.316 43.343 42.059 -0.053 0.000 1.284 178 L HN -0.189 nan 8.230 nan 0.000 0.424 179 P HA -0.006 nan 4.420 nan 0.000 0.262 179 P C -0.794 176.489 177.300 -0.028 0.000 1.182 179 P CA -0.252 62.833 63.100 -0.026 0.000 0.761 179 P CB 0.323 32.010 31.700 -0.021 0.000 0.795 180 R N 2.656 123.140 120.500 -0.026 0.000 2.756 180 R HA 0.146 4.486 4.340 0.000 0.000 0.264 180 R C -0.217 176.067 176.300 -0.026 0.000 1.026 180 R CA 0.218 56.301 56.100 -0.027 0.000 1.121 180 R CB -0.164 30.123 30.300 -0.022 0.000 0.999 180 R HN 0.506 nan 8.270 nan 0.000 0.449 181 Q N 2.852 122.635 119.800 -0.029 0.000 2.365 181 Q HA 0.463 4.803 4.340 0.000 0.000 0.269 181 Q C -0.629 175.354 176.000 -0.028 0.000 1.061 181 Q CA -1.226 54.559 55.803 -0.029 0.000 0.816 181 Q CB 1.706 30.422 28.738 -0.036 0.000 1.325 181 Q HN 0.679 nan 8.270 nan 0.000 0.446 182 L N -0.686 120.522 121.223 -0.025 0.000 2.397 182 L HA 0.606 4.946 4.340 0.000 0.000 0.271 182 L C -2.114 174.740 176.870 -0.026 0.000 1.148 182 L CA -2.047 52.780 54.840 -0.022 0.000 0.825 182 L CB -0.361 41.687 42.059 -0.018 0.000 1.117 182 L HN 0.444 nan 8.230 nan 0.000 0.456 183 P HA 0.090 nan 4.420 nan 0.000 0.265 183 P C -0.400 176.885 177.300 -0.025 0.000 1.187 183 P CA 0.021 63.107 63.100 -0.023 0.000 0.766 183 P CB 0.613 32.305 31.700 -0.014 0.000 0.820 184 L N 3.076 124.280 121.223 -0.031 0.000 2.375 184 L HA 0.163 4.503 4.340 0.000 0.000 0.271 184 L C 0.627 177.484 176.870 -0.022 0.000 1.107 184 L CA -0.624 54.197 54.840 -0.031 0.000 0.806 184 L CB 0.724 42.756 42.059 -0.045 0.000 1.146 184 L HN 0.314 nan 8.230 nan 0.000 0.447 185 E N 3.145 123.334 120.200 -0.019 0.000 2.289 185 E HA 0.179 4.529 4.350 0.000 0.000 0.278 185 E C -0.763 175.829 176.600 -0.014 0.000 1.032 185 E CA -0.314 56.077 56.400 -0.015 0.000 0.854 185 E CB 1.651 31.343 29.700 -0.013 0.000 1.046 185 E HN 0.229 nan 8.360 nan 0.000 0.409 186 V N 3.269 123.176 119.914 -0.012 0.000 2.406 186 V HA 0.002 4.122 4.120 0.000 0.000 0.272 186 V C 0.358 176.447 176.094 -0.009 0.000 1.043 186 V CA -0.526 61.767 62.300 -0.010 0.000 0.915 186 V CB 1.167 32.983 31.823 -0.012 0.000 0.988 186 V HN 0.477 nan 8.190 nan 0.000 0.466 187 D N 4.850 125.246 120.400 -0.007 0.000 2.483 187 D HA 0.172 4.812 4.640 0.000 0.000 0.220 187 D C 0.912 177.210 176.300 -0.004 0.000 1.173 187 D CA -0.037 53.960 54.000 -0.005 0.000 0.964 187 D CB 0.575 41.373 40.800 -0.004 0.000 1.046 187 D HN 0.497 nan 8.370 nan 0.000 0.517 188 L N 2.449 123.669 121.223 -0.005 0.000 2.711 188 L HA -0.043 4.297 4.340 0.000 0.000 0.242 188 L C 1.993 178.862 176.870 -0.003 0.000 1.153 188 L CA 0.146 54.984 54.840 -0.004 0.000 0.898 188 L CB -0.416 41.640 42.059 -0.006 0.000 1.044 188 L HN 0.268 nan 8.230 nan 0.000 0.437 189 T N -0.335 114.218 114.554 -0.003 0.000 2.684 189 T HA -0.184 4.166 4.350 0.000 0.000 0.267 189 T C 1.369 176.068 174.700 -0.001 0.000 1.036 189 T CA 1.396 63.495 62.100 -0.002 0.000 1.148 189 T CB -0.038 68.828 68.868 -0.002 0.000 0.863 189 T HN 0.315 nan 8.240 nan 0.000 0.436 190 K N 1.371 121.771 120.400 -0.000 0.000 2.969 190 K HA 0.513 4.833 4.320 0.000 0.000 0.222 190 K C -0.201 176.400 176.600 0.001 0.000 1.172 190 K CA -0.462 55.825 56.287 0.001 0.000 1.192 190 K CB 0.552 33.054 32.500 0.002 0.000 1.111 190 K HN 0.224 nan 8.250 nan 0.000 0.457 191 A N 1.513 124.332 122.820 -0.001 0.000 2.371 191 A HA 0.117 4.437 4.320 0.000 0.000 0.257 191 A C 0.059 177.642 177.584 -0.002 0.000 1.089 191 A CA -0.273 51.764 52.037 -0.001 0.000 0.794 191 A CB 0.345 19.343 19.000 -0.003 0.000 1.029 191 A HN 0.314 nan 8.150 nan 0.000 0.488 192 K N 0.928 121.327 120.400 -0.002 0.000 2.412 192 K HA 0.180 4.500 4.320 0.000 0.000 0.281 192 K C 0.259 176.856 176.600 -0.004 0.000 1.027 192 K CA 0.197 56.482 56.287 -0.003 0.000 0.989 192 K CB 0.271 32.769 32.500 -0.004 0.000 0.935 192 K HN 0.736 nan 8.250 nan 0.000 0.475 193 R N 1.927 122.424 120.500 -0.005 0.000 2.521 193 R HA 0.117 4.457 4.340 0.000 0.000 0.289 193 R C -0.024 176.273 176.300 -0.006 0.000 0.936 193 R CA -0.047 56.050 56.100 -0.005 0.000 1.089 193 R CB 1.020 31.317 30.300 -0.005 0.000 1.348 193 R HN 0.596 nan 8.270 nan 0.000 0.536 194 Q N -0.678 119.118 119.800 -0.006 0.000 2.496 194 Q HA 0.243 4.583 4.340 0.000 0.000 0.286 194 Q C -0.453 175.542 176.000 -0.008 0.000 1.103 194 Q CA -0.831 54.968 55.803 -0.007 0.000 0.813 194 Q CB 1.900 30.634 28.738 -0.007 0.000 1.444 194 Q HN -0.128 nan 8.270 nan 0.000 0.443 195 D N -0.041 120.354 120.400 -0.009 0.000 2.197 195 D HA 0.021 4.661 4.640 0.000 0.000 0.212 195 D C 0.460 176.754 176.300 -0.011 0.000 0.963 195 D CA 0.388 54.382 54.000 -0.010 0.000 0.864 195 D CB 0.261 41.055 40.800 -0.009 0.000 1.009 195 D HN 0.265 nan 8.370 nan 0.000 0.479 196 L N 2.026 123.243 121.223 -0.010 0.000 2.578 196 L HA -0.053 4.287 4.340 0.000 0.000 0.279 196 L C -0.202 176.662 176.870 -0.010 0.000 1.227 196 L CA 1.028 55.862 54.840 -0.010 0.000 0.900 196 L CB 0.344 42.397 42.059 -0.010 0.000 1.144 196 L HN -0.004 nan 8.230 nan 0.000 0.496 197 E N 6.624 126.818 120.200 -0.009 0.000 2.675 197 E HA 0.227 4.577 4.350 0.000 0.000 0.236 197 E C -1.945 174.653 176.600 -0.004 0.000 1.059 197 E CA -1.518 54.877 56.400 -0.008 0.000 0.775 197 E CB 1.571 31.263 29.700 -0.013 0.000 1.356 197 E HN 0.484 nan 8.360 nan 0.000 0.403 198 P HA -0.203 nan 4.420 nan 0.000 0.215 198 P C 1.434 178.738 177.300 0.007 0.000 1.157 198 P CA 1.460 64.559 63.100 -0.002 0.000 0.874 198 P CB 0.357 32.054 31.700 -0.005 0.000 0.790 199 S N -0.916 114.789 115.700 0.009 0.000 2.368 199 S HA -0.114 4.356 4.470 0.000 0.000 0.224 199 S C 2.084 176.698 174.600 0.024 0.000 1.029 199 S CA 1.241 59.452 58.200 0.018 0.000 0.988 199 S CB -1.671 61.539 63.200 0.017 0.000 0.838 199 S HN -0.058 nan 8.310 nan 0.000 0.462 200 V N 2.380 122.303 119.914 0.015 0.000 2.332 200 V HA -0.190 3.930 4.120 0.000 0.000 0.248 200 V C 2.832 178.944 176.094 0.031 0.000 1.055 200 V CA 2.274 64.584 62.300 0.016 0.000 1.038 200 V CB -0.846 30.974 31.823 -0.006 0.000 0.651 200 V HN 0.483 nan 8.190 nan 0.000 0.450 201 E N 0.357 120.574 120.200 0.028 0.000 2.118 201 E HA -0.226 4.124 4.350 0.000 0.000 0.195 201 E C 2.079 178.728 176.600 0.081 0.000 0.992 201 E CA 1.712 58.138 56.400 0.044 0.000 0.804 201 E CB -0.168 29.544 29.700 0.020 0.000 0.741 201 E HN 0.690 nan 8.360 nan 0.000 0.458 202 E N -0.103 120.138 120.200 0.068 0.000 2.015 202 E HA -0.177 4.173 4.350 0.000 0.000 0.191 202 E C 2.155 178.826 176.600 0.118 0.000 0.991 202 E CA 0.898 57.360 56.400 0.102 0.000 0.802 202 E CB -0.342 29.399 29.700 0.069 0.000 0.759 202 E HN 0.372 nan 8.360 nan 0.000 0.447 203 A N 1.848 124.715 122.820 0.078 0.000 1.915 203 A HA -0.301 4.019 4.320 0.000 0.000 0.220 203 A C 2.134 179.759 177.584 0.069 0.000 1.198 203 A CA 1.927 54.004 52.037 0.067 0.000 0.647 203 A CB -0.653 18.382 19.000 0.058 0.000 0.825 203 A HN 0.101 nan 8.150 nan 0.000 0.456 204 R N -2.409 118.139 120.500 0.079 0.000 2.073 204 R HA -0.172 4.168 4.340 0.000 0.000 0.234 204 R C 2.146 178.495 176.300 0.082 0.000 1.134 204 R CA 1.916 58.059 56.100 0.073 0.000 0.952 204 R CB -0.490 29.855 30.300 0.075 0.000 0.850 204 R HN 0.662 nan 8.270 nan 0.000 0.433 205 Y N 1.884 122.190 120.300 0.011 0.000 2.145 205 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 205 Y C 1.584 177.490 175.900 0.010 0.000 1.145 205 Y CA 1.700 59.806 58.100 0.009 0.000 1.148 205 Y CB -0.286 38.178 38.460 0.007 0.000 0.981 205 Y HN 0.102 nan 8.280 nan 0.000 0.507 206 N N -0.044 118.685 118.700 0.049 0.000 2.626 206 N HA -0.094 4.646 4.740 0.000 0.000 0.193 206 N C 1.453 176.927 175.510 -0.060 0.000 1.213 206 N CA 1.086 54.124 53.050 -0.020 0.000 0.914 206 N CB -0.343 38.175 38.487 0.051 0.000 0.994 206 N HN 0.530 nan 8.380 nan 0.000 0.447 207 S N -2.002 113.654 115.700 -0.074 0.000 2.512 207 S HA 0.078 4.548 4.470 0.000 0.000 0.216 207 S C 1.264 175.815 174.600 -0.082 0.000 1.006 207 S CA -0.356 57.812 58.200 -0.053 0.000 0.915 207 S CB -0.151 63.041 63.200 -0.013 0.000 0.824 207 S HN 0.207 nan 8.310 nan 0.000 0.497 208 C N 3.079 122.291 119.300 -0.147 0.000 2.269 208 C HA 0.550 5.010 4.460 0.000 0.000 0.378 208 C C 0.958 175.857 174.990 -0.151 0.000 1.319 208 C CA -0.693 58.242 59.018 -0.140 0.000 1.721 208 C CB -2.299 25.341 27.740 -0.166 0.000 1.998 208 C HN 0.495 nan 8.230 nan 0.000 0.582 209 R N 0.000 120.427 120.500 -0.121 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 209 R CB 0.000 30.231 30.300 -0.115 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535