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 1d2h_1_D DATA FIRST_RESID 41 DATA SEQUENCE TAEYKAWLLG LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM DATA SEQUENCE LKYALKERWN RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF DATA SEQUENCE AHLPDSKGDQ SEHRLALKNI ASMVRPGGLL VIDHKNYDYI LSTGCAPPGK DATA SEQUENCE NIYYKSDLTK DITTSVLTVN NKAHMVTLDY TVQVPGAGRD GAPGFSKFRL DATA SEQUENCE SYYPHCLASF TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK DATA SEQUENCE TG 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.741 174.700 0.068 0.000 1.109 41 T CA 0.000 62.212 62.100 0.187 0.000 1.349 41 T CB 0.000 68.942 68.868 0.123 0.000 0.612 42 A N 2.555 125.400 122.820 0.041 0.000 1.929 42 A HA -0.215 4.104 4.320 -0.002 0.000 0.221 42 A C 1.955 179.511 177.584 -0.047 0.000 1.211 42 A CA 2.902 54.936 52.037 -0.004 0.000 0.657 42 A CB -0.569 18.434 19.000 0.005 0.000 0.827 42 A HN 0.874 nan 8.150 nan 0.000 0.462 43 E N -1.761 118.407 120.200 -0.053 0.000 2.006 43 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 43 E C 1.854 178.276 176.600 -0.297 0.000 0.993 43 E CA 1.278 57.599 56.400 -0.131 0.000 0.808 43 E CB -0.474 29.178 29.700 -0.080 0.000 0.764 43 E HN 0.588 nan 8.360 nan 0.000 0.449 44 Y N 1.883 121.828 120.300 -0.592 0.000 1.938 44 Y HA -0.409 4.139 4.550 -0.002 0.000 0.253 44 Y C 2.073 177.810 175.900 -0.272 0.000 1.163 44 Y CA 2.469 60.133 58.100 -0.726 0.000 1.086 44 Y CB -0.975 37.291 38.460 -0.323 0.000 0.928 44 Y HN -0.016 nan 8.280 nan 0.000 0.493 45 K N 0.010 120.088 120.400 -0.537 0.000 2.052 45 K HA -0.314 4.005 4.320 -0.002 0.000 0.215 45 K C 2.216 178.615 176.600 -0.335 0.000 1.053 45 K CA 1.794 57.744 56.287 -0.562 0.000 0.934 45 K CB -0.670 31.641 32.500 -0.315 0.000 0.717 45 K HN 0.517 nan 8.250 nan 0.000 0.450 46 A N 1.187 123.886 122.820 -0.202 0.000 1.849 46 A HA -0.263 4.055 4.320 -0.002 0.000 0.216 46 A C 1.826 179.345 177.584 -0.109 0.000 1.225 46 A CA 2.136 54.099 52.037 -0.123 0.000 0.653 46 A CB -1.654 17.302 19.000 -0.073 0.000 0.844 46 A HN 0.736 nan 8.150 nan 0.000 0.453 47 W N 0.517 121.673 121.300 -0.241 0.000 2.280 47 W HA -0.292 4.367 4.660 -0.002 0.000 0.332 47 W C 1.632 178.086 176.519 -0.109 0.000 1.300 47 W CA 2.526 59.767 57.345 -0.173 0.000 1.274 47 W CB -1.141 28.167 29.460 -0.253 0.000 1.141 47 W HN 0.379 nan 8.180 nan 0.000 0.474 48 L N 0.679 121.380 121.223 -0.869 0.000 1.988 48 L HA -0.318 4.020 4.340 -0.002 0.000 0.240 48 L C 2.579 179.047 176.870 -0.670 0.000 1.096 48 L CA 2.683 56.819 54.840 -1.174 0.000 0.827 48 L CB -1.797 39.827 42.059 -0.725 0.000 0.916 48 L HN 0.212 nan 8.230 nan 0.000 0.440 49 L N 0.045 121.018 121.223 -0.417 0.000 2.077 49 L HA -0.294 4.044 4.340 -0.002 0.000 0.231 49 L C 2.464 179.260 176.870 -0.123 0.000 1.100 49 L CA 2.424 57.149 54.840 -0.191 0.000 0.819 49 L CB -2.109 39.894 42.059 -0.093 0.000 0.913 49 L HN 0.617 nan 8.230 nan 0.000 0.446 50 G N -0.984 107.725 108.800 -0.153 0.000 2.586 50 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.218 50 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.218 50 G C 1.543 176.389 174.900 -0.090 0.000 1.216 50 G CA 1.083 46.129 45.100 -0.089 0.000 0.786 50 G HN 0.373 nan 8.290 nan 0.000 0.583 51 L N 0.458 121.563 121.223 -0.197 0.000 1.957 51 L HA -0.128 4.210 4.340 -0.002 0.000 0.228 51 L C 2.692 179.594 176.870 0.054 0.000 1.086 51 L CA 1.970 56.759 54.840 -0.084 0.000 0.796 51 L CB -1.342 40.521 42.059 -0.326 0.000 0.900 51 L HN 0.198 nan 8.230 nan 0.000 0.439 52 L N -0.117 121.058 121.223 -0.080 0.000 1.997 52 L HA -0.305 4.033 4.340 -0.002 0.000 0.227 52 L C 2.873 179.833 176.870 0.151 0.000 1.087 52 L CA 2.424 57.279 54.840 0.025 0.000 0.797 52 L CB -0.957 41.054 42.059 -0.081 0.000 0.902 52 L HN 0.390 nan 8.230 nan 0.000 0.441 53 R N -0.842 119.738 120.500 0.133 0.000 2.143 53 R HA -0.295 4.043 4.340 -0.002 0.000 0.239 53 R C 2.343 178.680 176.300 0.062 0.000 1.126 53 R CA 2.387 58.554 56.100 0.112 0.000 0.927 53 R CB -0.558 29.779 30.300 0.062 0.000 0.860 53 R HN 0.726 nan 8.270 nan 0.000 0.433 54 Q N -0.773 119.037 119.800 0.016 0.000 2.133 54 Q HA -0.277 4.062 4.340 -0.002 0.000 0.208 54 Q C 1.560 177.512 176.000 -0.080 0.000 0.991 54 Q CA 2.343 58.113 55.803 -0.055 0.000 0.867 54 Q CB -0.485 28.184 28.738 -0.115 0.000 0.911 54 Q HN 0.603 nan 8.270 nan 0.000 0.417 55 H N -0.091 118.991 119.070 0.021 0.000 2.495 55 H HA 0.148 4.703 4.556 -0.002 0.000 0.287 55 H C 0.894 176.243 175.328 0.034 0.000 1.033 55 H CA 1.072 57.136 56.048 0.027 0.000 1.307 55 H CB 0.305 30.086 29.762 0.031 0.000 1.401 55 H HN 0.621 nan 8.280 nan 0.000 0.555 56 G N -0.084 108.804 108.800 0.148 0.000 2.248 56 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.252 56 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.252 56 G C -0.317 174.668 174.900 0.143 0.000 1.085 56 G CA -0.006 45.158 45.100 0.106 0.000 0.845 56 G HN 0.383 nan 8.290 nan 0.000 0.494 57 C N 0.071 119.487 119.300 0.194 0.000 2.369 57 C HA 0.614 5.072 4.460 -0.002 0.000 0.358 57 C C 1.571 176.749 174.990 0.313 0.000 1.274 57 C CA -0.229 58.920 59.018 0.219 0.000 1.935 57 C CB 0.696 28.545 27.740 0.181 0.000 2.431 57 C HN 0.612 nan 8.230 nan 0.000 0.545 58 H N 2.601 121.769 119.070 0.162 0.000 2.348 58 H HA 0.164 4.719 4.556 -0.002 0.000 0.306 58 H C 0.679 176.142 175.328 0.224 0.000 1.034 58 H CA 0.000 56.135 56.048 0.145 0.000 1.395 58 H CB 0.355 30.149 29.762 0.052 0.000 1.495 58 H HN 0.654 nan 8.280 nan 0.000 0.616 59 R N 2.397 123.014 120.500 0.196 0.000 2.298 59 R HA 0.365 4.704 4.340 -0.002 0.000 0.310 59 R C -0.496 175.974 176.300 0.282 0.000 1.068 59 R CA -0.319 55.900 56.100 0.197 0.000 0.957 59 R CB 1.274 31.719 30.300 0.243 0.000 1.003 59 R HN 0.036 nan 8.270 nan 0.000 0.454 60 V N 1.329 121.362 119.914 0.199 0.000 2.604 60 V HA 0.560 4.678 4.120 -0.002 0.000 0.305 60 V C -0.771 175.281 176.094 -0.070 0.000 1.043 60 V CA -1.318 61.028 62.300 0.077 0.000 0.888 60 V CB 1.609 33.414 31.823 -0.031 0.000 0.995 60 V HN 0.710 nan 8.190 nan 0.000 0.429 61 L N 3.218 124.248 121.223 -0.322 0.000 2.298 61 L HA 0.738 5.077 4.340 -0.002 0.000 0.284 61 L C -0.618 176.113 176.870 -0.231 0.000 1.013 61 L CA 0.201 54.700 54.840 -0.568 0.000 0.824 61 L CB 1.220 42.473 42.059 -1.344 0.000 1.221 61 L HN 0.882 nan 8.230 nan 0.000 0.418 62 D N 3.463 123.807 120.400 -0.094 0.000 2.359 62 D HA 0.193 4.832 4.640 -0.002 0.000 0.230 62 D C 0.937 177.274 176.300 0.062 0.000 1.118 62 D CA -0.235 53.773 54.000 0.015 0.000 0.844 62 D CB 1.477 42.323 40.800 0.077 0.000 1.059 62 D HN 0.453 nan 8.370 nan 0.000 0.493 63 V N 1.854 121.842 119.914 0.124 0.000 3.573 63 V HA 0.391 4.509 4.120 -0.002 0.000 0.270 63 V C 0.870 177.253 176.094 0.482 0.000 1.221 63 V CA 0.526 63.012 62.300 0.309 0.000 1.163 63 V CB -0.661 31.375 31.823 0.354 0.000 0.847 63 V HN 0.541 nan 8.190 nan 0.000 0.468 64 A N -0.967 122.036 122.820 0.306 0.000 3.410 64 A HA 0.390 4.708 4.320 -0.002 0.000 0.276 64 A C 0.789 178.465 177.584 0.152 0.000 0.995 64 A CA 0.340 52.537 52.037 0.266 0.000 0.934 64 A CB 0.032 19.246 19.000 0.356 0.000 1.191 64 A HN 0.397 nan 8.150 nan 0.000 0.511 65 C N 0.643 120.014 119.300 0.117 0.000 2.443 65 C HA 0.290 4.748 4.460 -0.002 0.000 0.290 65 C C 2.221 177.279 174.990 0.114 0.000 1.476 65 C CA 1.284 60.377 59.018 0.125 0.000 1.772 65 C CB -2.045 25.757 27.740 0.103 0.000 1.714 65 C HN 1.517 nan 8.230 nan 0.000 0.562 66 G N 1.176 110.022 108.800 0.076 0.000 2.627 66 G HA2 -0.465 3.493 3.960 -0.002 0.000 0.400 66 G HA3 -0.465 3.493 3.960 -0.002 0.000 0.400 66 G C 1.164 176.109 174.900 0.076 0.000 1.334 66 G CA 2.287 47.422 45.100 0.057 0.000 0.960 66 G HN 1.076 nan 8.290 nan 0.000 0.533 67 T N -1.317 113.279 114.554 0.069 0.000 3.160 67 T HA 0.392 4.741 4.350 -0.002 0.000 0.257 67 T C 1.969 176.787 174.700 0.196 0.000 1.147 67 T CA 1.247 63.413 62.100 0.109 0.000 1.064 67 T CB -0.176 68.720 68.868 0.046 0.000 0.949 67 T HN 2.651 nan 8.240 nan 0.000 0.526 68 G N 0.424 109.345 108.800 0.201 0.000 2.303 68 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.260 68 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.260 68 G C 0.511 175.548 174.900 0.228 0.000 1.106 68 G CA -0.037 45.252 45.100 0.315 0.000 0.900 68 G HN 0.450 nan 8.290 nan 0.000 0.495 69 V N -0.084 119.910 119.914 0.134 0.000 2.302 69 V HA -0.059 4.060 4.120 -0.002 0.000 0.243 69 V C 2.477 178.611 176.094 0.067 0.000 1.036 69 V CA 2.293 64.639 62.300 0.078 0.000 1.020 69 V CB -0.298 31.538 31.823 0.022 0.000 0.657 69 V HN 0.417 nan 8.190 nan 0.000 0.453 70 D N -0.347 120.120 120.400 0.111 0.000 2.224 70 D HA -0.081 4.558 4.640 -0.002 0.000 0.205 70 D C 2.395 178.670 176.300 -0.043 0.000 0.965 70 D CA 1.214 55.256 54.000 0.070 0.000 0.852 70 D CB -0.065 40.833 40.800 0.164 0.000 0.947 70 D HN 0.291 nan 8.370 nan 0.000 0.494 71 S N 0.108 115.812 115.700 0.007 0.000 2.355 71 S HA -0.024 4.445 4.470 -0.002 0.000 0.222 71 S C 2.079 176.398 174.600 -0.469 0.000 1.031 71 S CA 0.376 58.538 58.200 -0.064 0.000 0.993 71 S CB -0.026 63.380 63.200 0.343 0.000 0.859 71 S HN 0.217 nan 8.310 nan 0.000 0.453 72 I N 1.408 121.696 120.570 -0.470 0.000 2.361 72 I HA -0.220 3.949 4.170 -0.002 0.000 0.251 72 I C 2.476 178.327 176.117 -0.443 0.000 1.133 72 I CA 1.144 62.043 61.300 -0.668 0.000 1.413 72 I CB -0.424 37.450 38.000 -0.211 0.000 1.073 72 I HN 0.431 nan 8.210 nan 0.000 0.424 73 M N 1.169 120.614 119.600 -0.257 0.000 2.062 73 M HA -0.203 4.276 4.480 -0.002 0.000 0.259 73 M C 2.437 178.602 176.300 -0.225 0.000 1.076 73 M CA 1.967 57.154 55.300 -0.189 0.000 1.122 73 M CB -0.252 32.261 32.600 -0.145 0.000 1.312 73 M HN 0.128 nan 8.290 nan 0.000 0.412 74 L N 0.161 121.215 121.223 -0.282 0.000 2.089 74 L HA -0.269 4.070 4.340 -0.002 0.000 0.213 74 L C 2.498 179.295 176.870 -0.123 0.000 1.079 74 L CA 1.231 55.894 54.840 -0.295 0.000 0.758 74 L CB -0.929 40.849 42.059 -0.470 0.000 0.891 74 L HN 0.255 nan 8.230 nan 0.000 0.433 75 V N 0.050 119.731 119.914 -0.389 0.000 2.219 75 V HA -0.361 3.758 4.120 -0.002 0.000 0.248 75 V C 2.423 178.300 176.094 -0.362 0.000 1.053 75 V CA 2.304 64.281 62.300 -0.539 0.000 1.009 75 V CB -0.365 30.746 31.823 -1.186 0.000 0.636 75 V HN 0.480 nan 8.190 nan 0.000 0.445 76 E N -0.621 119.371 120.200 -0.347 0.000 2.058 76 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 76 E C 2.207 178.783 176.600 -0.040 0.000 0.997 76 E CA 1.265 57.591 56.400 -0.123 0.000 0.801 76 E CB -0.231 29.451 29.700 -0.030 0.000 0.746 76 E HN 0.380 nan 8.360 nan 0.000 0.450 77 E N -0.052 120.158 120.200 0.016 0.000 2.393 77 E HA -0.117 4.231 4.350 -0.002 0.000 0.201 77 E C 0.515 177.151 176.600 0.060 0.000 1.025 77 E CA 0.921 57.407 56.400 0.142 0.000 0.856 77 E CB -0.442 29.474 29.700 0.359 0.000 0.771 77 E HN 0.398 nan 8.360 nan 0.000 0.526 78 G N -0.140 108.660 108.800 -0.000 0.000 2.370 78 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.268 78 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.268 78 G C -0.365 174.333 174.900 -0.336 0.000 1.122 78 G CA 0.058 45.069 45.100 -0.149 0.000 0.963 78 G HN 0.119 nan 8.290 nan 0.000 0.500 79 F N -0.254 119.582 119.950 -0.190 0.000 2.563 79 F HA 0.680 5.206 4.527 -0.002 0.000 0.316 79 F C 0.804 176.409 175.800 -0.325 0.000 1.076 79 F CA -0.956 56.881 58.000 -0.271 0.000 0.921 79 F CB 2.364 41.245 39.000 -0.198 0.000 1.209 79 F HN 0.047 nan 8.300 nan 0.000 0.462 80 S N 2.523 118.026 115.700 -0.329 0.000 2.700 80 S HA 0.340 4.808 4.470 -0.002 0.000 0.321 80 S C -0.543 174.067 174.600 0.017 0.000 1.161 80 S CA -0.658 57.436 58.200 -0.177 0.000 1.078 80 S CB -0.750 62.309 63.200 -0.234 0.000 1.302 80 S HN 0.423 nan 8.310 nan 0.000 0.540 81 V N 3.371 123.316 119.914 0.052 0.000 2.498 81 V HA 0.693 4.812 4.120 -0.002 0.000 0.279 81 V C 0.359 176.608 176.094 0.258 0.000 1.048 81 V CA -0.502 61.873 62.300 0.126 0.000 0.967 81 V CB 1.254 33.101 31.823 0.040 0.000 0.988 81 V HN 0.587 nan 8.190 nan 0.000 0.473 82 T N 3.751 118.429 114.554 0.208 0.000 3.009 82 T HA 0.575 4.924 4.350 -0.002 0.000 0.346 82 T C -0.234 174.516 174.700 0.084 0.000 1.092 82 T CA 0.169 62.378 62.100 0.182 0.000 1.080 82 T CB 0.217 69.246 68.868 0.269 0.000 1.037 82 T HN 1.367 nan 8.240 nan 0.000 0.487 83 S N 3.345 119.123 115.700 0.131 0.000 2.503 83 S HA 0.881 5.350 4.470 -0.002 0.000 0.301 83 S C -0.214 174.397 174.600 0.018 0.000 1.087 83 S CA -0.668 57.594 58.200 0.103 0.000 1.042 83 S CB 1.611 64.977 63.200 0.276 0.000 1.043 83 S HN 1.354 nan 8.310 nan 0.000 0.489 84 V N -0.708 119.220 119.914 0.023 0.000 3.012 84 V HA 0.753 4.872 4.120 -0.002 0.000 0.307 84 V C -1.674 174.427 176.094 0.010 0.000 1.166 84 V CA -0.636 61.663 62.300 -0.001 0.000 0.974 84 V CB 1.973 33.796 31.823 0.001 0.000 1.040 84 V HN 1.053 nan 8.190 nan 0.000 0.428 85 D N 2.291 122.671 120.400 -0.033 0.000 2.523 85 D HA 0.710 5.348 4.640 -0.002 0.000 0.236 85 D C 0.190 176.410 176.300 -0.133 0.000 1.094 85 D CA -0.061 53.895 54.000 -0.074 0.000 0.942 85 D CB 2.845 43.622 40.800 -0.039 0.000 1.447 85 D HN 0.962 nan 8.370 nan 0.000 0.479 86 A N 0.839 123.525 122.820 -0.224 0.000 2.379 86 A HA 0.211 4.530 4.320 -0.002 0.000 0.236 86 A C 0.283 177.781 177.584 -0.143 0.000 1.272 86 A CA 0.046 51.953 52.037 -0.217 0.000 0.886 86 A CB -0.172 18.618 19.000 -0.350 0.000 0.962 86 A HN 0.327 nan 8.150 nan 0.000 0.504 87 S N -0.735 114.902 115.700 -0.104 0.000 2.659 87 S HA 0.410 4.879 4.470 -0.002 0.000 0.312 87 S C -0.264 174.318 174.600 -0.030 0.000 1.114 87 S CA -0.631 57.532 58.200 -0.061 0.000 1.063 87 S CB 1.347 64.518 63.200 -0.048 0.000 0.996 87 S HN 0.135 nan 8.310 nan 0.000 0.478 88 D N 3.553 123.939 120.400 -0.023 0.000 2.286 88 D HA -0.179 4.459 4.640 -0.002 0.000 0.197 88 D C 1.861 178.180 176.300 0.030 0.000 1.015 88 D CA 1.682 55.679 54.000 -0.006 0.000 0.871 88 D CB -0.116 40.680 40.800 -0.006 0.000 1.044 88 D HN 0.662 nan 8.370 nan 0.000 0.459 89 K N -0.012 120.414 120.400 0.044 0.000 2.031 89 K HA -0.262 4.056 4.320 -0.002 0.000 0.228 89 K C 2.138 178.813 176.600 0.126 0.000 1.050 89 K CA 1.497 57.841 56.287 0.094 0.000 0.980 89 K CB -0.658 31.868 32.500 0.043 0.000 0.738 89 K HN 0.238 nan 8.250 nan 0.000 0.451 90 M N 0.348 119.970 119.600 0.037 0.000 2.399 90 M HA -0.216 4.263 4.480 -0.002 0.000 0.263 90 M C 2.493 178.853 176.300 0.101 0.000 1.067 90 M CA 1.458 56.772 55.300 0.023 0.000 1.084 90 M CB -1.274 31.327 32.600 0.002 0.000 1.252 90 M HN 0.141 nan 8.290 nan 0.000 0.454 91 L N 1.116 122.373 121.223 0.056 0.000 2.010 91 L HA -0.270 4.069 4.340 -0.002 0.000 0.219 91 L C 2.594 179.503 176.870 0.065 0.000 1.077 91 L CA 2.351 57.213 54.840 0.036 0.000 0.773 91 L CB -1.093 40.955 42.059 -0.017 0.000 0.892 91 L HN 0.469 nan 8.230 nan 0.000 0.436 92 K N -1.881 118.568 120.400 0.083 0.000 2.374 92 K HA -0.276 4.043 4.320 -0.002 0.000 0.202 92 K C 1.923 178.552 176.600 0.048 0.000 1.044 92 K CA 2.117 58.435 56.287 0.052 0.000 0.933 92 K CB -0.530 32.004 32.500 0.057 0.000 0.745 92 K HN 0.470 nan 8.250 nan 0.000 0.474 93 Y N 0.044 120.349 120.300 0.008 0.000 2.389 93 Y HA 0.114 4.663 4.550 -0.002 0.000 0.292 93 Y C 2.642 178.589 175.900 0.079 0.000 1.117 93 Y CA 0.564 58.688 58.100 0.040 0.000 1.195 93 Y CB 0.125 38.609 38.460 0.040 0.000 1.076 93 Y HN 0.203 nan 8.280 nan 0.000 0.548 94 A N 0.018 122.969 122.820 0.217 0.000 1.930 94 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 94 A C 1.961 179.574 177.584 0.048 0.000 1.175 94 A CA 1.235 53.400 52.037 0.214 0.000 0.627 94 A CB -0.721 18.361 19.000 0.136 0.000 0.815 94 A HN 0.303 nan 8.150 nan 0.000 0.443 95 L N -0.102 121.088 121.223 -0.054 0.000 2.012 95 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 95 L C 2.286 179.193 176.870 0.061 0.000 1.073 95 L CA 2.096 56.885 54.840 -0.085 0.000 0.748 95 L CB -1.425 40.580 42.059 -0.090 0.000 0.891 95 L HN 0.394 nan 8.230 nan 0.000 0.431 96 K N -0.371 120.061 120.400 0.054 0.000 2.001 96 K HA -0.227 4.092 4.320 -0.002 0.000 0.214 96 K C 1.977 178.690 176.600 0.189 0.000 1.050 96 K CA 1.656 57.995 56.287 0.087 0.000 0.934 96 K CB -0.112 32.365 32.500 -0.039 0.000 0.718 96 K HN 0.140 nan 8.250 nan 0.000 0.443 97 E N 0.328 120.656 120.200 0.214 0.000 2.086 97 E HA -0.252 4.096 4.350 -0.002 0.000 0.200 97 E C 1.901 178.671 176.600 0.283 0.000 1.012 97 E CA 1.607 58.151 56.400 0.241 0.000 0.812 97 E CB -0.334 29.573 29.700 0.345 0.000 0.743 97 E HN 0.338 nan 8.360 nan 0.000 0.453 98 R N 0.080 120.875 120.500 0.492 0.000 2.105 98 R HA -0.164 4.175 4.340 -0.002 0.000 0.239 98 R C 2.358 178.851 176.300 0.321 0.000 1.135 98 R CA 1.664 58.101 56.100 0.561 0.000 0.967 98 R CB -0.779 29.821 30.300 0.501 0.000 0.861 98 R HN 0.426 nan 8.270 nan 0.000 0.442 99 W N 1.848 123.202 121.300 0.090 0.000 2.381 99 W HA -0.175 4.484 4.660 -0.002 0.000 0.301 99 W C 0.844 177.367 176.519 0.006 0.000 1.205 99 W CA 1.504 58.870 57.345 0.035 0.000 1.285 99 W CB -0.228 29.232 29.460 0.001 0.000 1.133 99 W HN 0.258 nan 8.180 nan 0.000 0.521 100 N N 0.876 119.521 118.700 -0.092 0.000 2.058 100 N HA -0.177 4.562 4.740 -0.002 0.000 0.191 100 N C 1.618 176.953 175.510 -0.291 0.000 1.037 100 N CA 1.593 54.509 53.050 -0.222 0.000 0.848 100 N CB -1.153 37.281 38.487 -0.089 0.000 1.021 100 N HN 0.275 nan 8.380 nan 0.000 0.422 101 R N 1.246 121.571 120.500 -0.292 0.000 2.339 101 R HA 0.083 4.421 4.340 -0.002 0.000 0.199 101 R C 1.943 178.081 176.300 -0.270 0.000 1.018 101 R CA -0.026 55.800 56.100 -0.457 0.000 1.036 101 R CB -0.199 29.412 30.300 -1.149 0.000 0.899 101 R HN 0.362 nan 8.270 nan 0.000 0.473 102 R N 1.700 122.076 120.500 -0.207 0.000 2.198 102 R HA -0.228 4.110 4.340 -0.002 0.000 0.258 102 R C 1.114 177.333 176.300 -0.135 0.000 1.173 102 R CA 1.538 57.550 56.100 -0.146 0.000 0.991 102 R CB 0.008 30.052 30.300 -0.427 0.000 0.879 102 R HN -0.065 nan 8.270 nan 0.000 0.460 103 K N 1.398 121.680 120.400 -0.197 0.000 1.965 103 K HA -0.082 4.237 4.320 -0.002 0.000 0.214 103 K C 0.300 176.866 176.600 -0.057 0.000 1.046 103 K CA 1.495 57.701 56.287 -0.135 0.000 0.944 103 K CB -0.721 31.689 32.500 -0.151 0.000 0.726 103 K HN 0.507 nan 8.250 nan 0.000 0.441 104 E N 2.700 122.865 120.200 -0.058 0.000 2.608 104 E HA -0.095 4.254 4.350 -0.002 0.000 0.259 104 E C -1.779 174.883 176.600 0.102 0.000 0.951 104 E CA -0.793 55.620 56.400 0.023 0.000 0.945 104 E CB 0.048 29.769 29.700 0.035 0.000 0.916 104 E HN 0.141 nan 8.360 nan 0.000 0.477 105 P HA -0.270 nan 4.420 nan 0.000 0.218 105 P C 1.117 178.498 177.300 0.135 0.000 1.148 105 P CA 1.693 64.849 63.100 0.094 0.000 0.822 105 P CB 0.145 31.881 31.700 0.061 0.000 0.784 106 A N 0.545 123.466 122.820 0.168 0.000 1.837 106 A HA -0.208 4.110 4.320 -0.002 0.000 0.216 106 A C 2.003 179.675 177.584 0.146 0.000 1.210 106 A CA 1.892 54.001 52.037 0.120 0.000 0.632 106 A CB -1.934 17.126 19.000 0.100 0.000 0.843 106 A HN 0.072 nan 8.150 nan 0.000 0.448 107 F N 0.488 120.475 119.950 0.062 0.000 2.373 107 F HA -0.138 4.387 4.527 -0.002 0.000 0.300 107 F C 1.899 177.840 175.800 0.235 0.000 1.080 107 F CA 1.357 59.469 58.000 0.188 0.000 1.417 107 F CB -0.926 38.188 39.000 0.190 0.000 1.070 107 F HN 0.478 nan 8.300 nan 0.000 0.546 108 D N -0.028 120.562 120.400 0.317 0.000 2.264 108 D HA -0.150 4.488 4.640 -0.002 0.000 0.208 108 D C 1.938 178.356 176.300 0.196 0.000 0.966 108 D CA 1.132 55.261 54.000 0.215 0.000 0.864 108 D CB 0.121 41.004 40.800 0.139 0.000 0.933 108 D HN -0.016 nan 8.370 nan 0.000 0.499 109 K N -0.603 119.913 120.400 0.193 0.000 2.242 109 K HA 0.100 4.418 4.320 -0.002 0.000 0.200 109 K C -0.054 176.686 176.600 0.233 0.000 1.050 109 K CA -0.260 56.126 56.287 0.165 0.000 0.981 109 K CB -0.305 32.262 32.500 0.112 0.000 0.795 109 K HN 0.180 nan 8.250 nan 0.000 0.477 110 W N 1.371 122.685 121.300 0.024 0.000 2.579 110 W HA -0.103 4.555 4.660 -0.002 0.000 0.335 110 W C -0.498 176.052 176.519 0.050 0.000 1.143 110 W CA 0.267 57.618 57.345 0.010 0.000 1.323 110 W CB 0.235 29.695 29.460 0.000 0.000 1.161 110 W HN -0.257 nan 8.180 nan 0.000 0.567 111 V N 9.271 129.281 119.914 0.160 0.000 2.383 111 V HA 0.162 4.280 4.120 -0.002 0.000 0.261 111 V C 0.313 176.294 176.094 -0.189 0.000 0.987 111 V CA -0.929 61.351 62.300 -0.034 0.000 0.853 111 V CB -0.077 31.798 31.823 0.086 0.000 1.095 111 V HN 0.315 nan 8.190 nan 0.000 0.461 112 I N 2.746 123.039 120.570 -0.462 0.000 2.575 112 I HA 0.442 4.611 4.170 -0.002 0.000 0.285 112 I C 0.300 176.301 176.117 -0.194 0.000 1.085 112 I CA 0.599 61.655 61.300 -0.406 0.000 1.403 112 I CB 1.156 38.790 38.000 -0.610 0.000 1.409 112 I HN 0.493 nan 8.210 nan 0.000 0.557 113 E N 3.668 123.796 120.200 -0.120 0.000 2.416 113 E HA 0.343 4.691 4.350 -0.002 0.000 0.280 113 E C -1.503 175.065 176.600 -0.055 0.000 1.055 113 E CA -0.696 55.663 56.400 -0.069 0.000 0.825 113 E CB 1.403 31.085 29.700 -0.030 0.000 1.312 113 E HN 0.430 nan 8.360 nan 0.000 0.452 114 E N 0.374 120.547 120.200 -0.045 0.000 2.277 114 E HA 0.763 5.112 4.350 -0.002 0.000 0.274 114 E C -1.100 175.477 176.600 -0.038 0.000 1.022 114 E CA -0.681 55.690 56.400 -0.048 0.000 0.853 114 E CB 1.582 31.255 29.700 -0.045 0.000 1.086 114 E HN 0.478 nan 8.360 nan 0.000 0.397 115 A N 2.893 125.678 122.820 -0.058 0.000 2.586 115 A HA 0.325 4.644 4.320 -0.002 0.000 0.298 115 A C -1.606 175.910 177.584 -0.115 0.000 1.013 115 A CA -0.845 51.164 52.037 -0.046 0.000 0.707 115 A CB 1.054 20.054 19.000 0.000 0.000 1.276 115 A HN 0.660 nan 8.150 nan 0.000 0.414 116 N N 1.092 119.735 118.700 -0.097 0.000 2.321 116 N HA 0.570 5.309 4.740 -0.002 0.000 0.299 116 N C 0.844 176.345 175.510 -0.015 0.000 1.048 116 N CA -0.684 52.258 53.050 -0.181 0.000 0.836 116 N CB 0.741 39.153 38.487 -0.126 0.000 1.269 116 N HN 0.602 nan 8.380 nan 0.000 0.486 117 W N 2.186 123.507 121.300 0.036 0.000 2.317 117 W HA -0.138 4.521 4.660 -0.002 0.000 0.318 117 W C 1.513 178.059 176.519 0.046 0.000 1.227 117 W CA 0.217 57.592 57.345 0.050 0.000 1.269 117 W CB -1.111 28.399 29.460 0.083 0.000 1.155 117 W HN 0.520 nan 8.180 nan 0.000 0.484 118 L N 0.383 121.767 121.223 0.268 0.000 2.369 118 L HA -0.202 4.137 4.340 -0.002 0.000 0.220 118 L C 1.953 178.893 176.870 0.116 0.000 1.119 118 L CA 2.529 57.468 54.840 0.166 0.000 0.780 118 L CB -1.235 40.890 42.059 0.109 0.000 0.906 118 L HN 0.205 nan 8.230 nan 0.000 0.442 119 T N -5.992 108.627 114.554 0.109 0.000 3.641 119 T HA 0.076 4.425 4.350 -0.002 0.000 0.313 119 T C 1.167 175.921 174.700 0.090 0.000 0.952 119 T CA -0.294 61.854 62.100 0.081 0.000 1.004 119 T CB -0.472 68.427 68.868 0.052 0.000 1.209 119 T HN -0.065 nan 8.240 nan 0.000 0.493 120 L N 2.881 124.182 121.223 0.131 0.000 2.197 120 L HA -0.066 4.272 4.340 -0.002 0.000 0.215 120 L C 1.801 178.741 176.870 0.117 0.000 1.095 120 L CA 2.743 57.669 54.840 0.143 0.000 0.764 120 L CB -0.595 41.589 42.059 0.209 0.000 0.897 120 L HN 0.682 nan 8.230 nan 0.000 0.436 121 D N -0.478 119.983 120.400 0.101 0.000 2.078 121 D HA -0.271 4.367 4.640 -0.002 0.000 0.193 121 D C 1.669 178.015 176.300 0.077 0.000 0.990 121 D CA 1.552 55.605 54.000 0.089 0.000 0.827 121 D CB -0.512 40.331 40.800 0.073 0.000 0.975 121 D HN 0.427 nan 8.370 nan 0.000 0.451 122 K N -0.442 119.996 120.400 0.064 0.000 2.546 122 K HA 0.129 4.447 4.320 -0.002 0.000 0.198 122 K C 0.040 176.671 176.600 0.051 0.000 1.028 122 K CA 0.535 56.853 56.287 0.052 0.000 1.150 122 K CB 0.438 32.963 32.500 0.042 0.000 0.876 122 K HN 0.076 nan 8.250 nan 0.000 0.508 123 D N -0.338 120.100 120.400 0.063 0.000 2.473 123 D HA 0.103 4.742 4.640 -0.002 0.000 0.242 123 D C -0.717 175.627 176.300 0.073 0.000 1.106 123 D CA 0.137 54.171 54.000 0.056 0.000 0.854 123 D CB 1.040 41.870 40.800 0.049 0.000 1.192 123 D HN 0.032 nan 8.370 nan 0.000 0.503 124 V N 2.511 122.485 119.914 0.100 0.000 2.445 124 V HA 0.265 4.384 4.120 -0.002 0.000 0.283 124 V C -2.544 173.643 176.094 0.155 0.000 1.014 124 V CA -1.583 60.800 62.300 0.138 0.000 0.852 124 V CB 1.943 33.870 31.823 0.173 0.000 1.021 124 V HN -0.161 nan 8.190 nan 0.000 0.435 125 P HA 0.045 nan 4.420 nan 0.000 0.250 125 P C 1.161 178.514 177.300 0.088 0.000 1.198 125 P CA 0.413 63.565 63.100 0.087 0.000 1.118 125 P CB 0.485 32.219 31.700 0.058 0.000 1.208 126 A N 4.003 126.887 122.820 0.107 0.000 2.054 126 A HA -0.074 4.245 4.320 -0.002 0.000 0.223 126 A C 1.698 179.231 177.584 -0.085 0.000 1.169 126 A CA 1.902 53.992 52.037 0.088 0.000 0.655 126 A CB -1.499 17.561 19.000 0.100 0.000 0.812 126 A HN 0.631 nan 8.150 nan 0.000 0.462 127 G N -1.024 107.743 108.800 -0.056 0.000 2.611 127 G HA2 -0.375 3.583 3.960 -0.002 0.000 0.301 127 G HA3 -0.375 3.583 3.960 -0.002 0.000 0.301 127 G C 0.500 175.347 174.900 -0.088 0.000 1.233 127 G CA 0.508 45.554 45.100 -0.090 0.000 0.993 127 G HN 0.379 nan 8.290 nan 0.000 0.553 128 D N 3.069 123.399 120.400 -0.118 0.000 2.336 128 D HA 0.397 5.036 4.640 -0.002 0.000 0.229 128 D C 1.344 177.591 176.300 -0.088 0.000 1.061 128 D CA 2.002 55.954 54.000 -0.080 0.000 0.875 128 D CB -0.533 40.226 40.800 -0.067 0.000 0.904 128 D HN 1.704 nan 8.370 nan 0.000 0.525 129 G N 0.148 108.857 108.800 -0.152 0.000 2.692 129 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.686 129 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.686 129 G C -0.600 174.190 174.900 -0.183 0.000 1.243 129 G CA -0.906 44.138 45.100 -0.093 0.000 0.782 129 G HN 0.106 nan 8.290 nan 0.000 0.625 130 F N 0.562 120.548 119.950 0.059 0.000 2.380 130 F HA 0.450 4.976 4.527 -0.002 0.000 0.321 130 F C 1.625 177.461 175.800 0.060 0.000 1.103 130 F CA -0.160 57.878 58.000 0.063 0.000 1.067 130 F CB 1.022 40.060 39.000 0.064 0.000 1.265 130 F HN 0.479 nan 8.300 nan 0.000 0.517 131 D N 0.707 121.267 120.400 0.268 0.000 2.107 131 D HA 0.090 4.729 4.640 -0.002 0.000 0.204 131 D C 0.338 176.725 176.300 0.144 0.000 0.978 131 D CA 1.093 55.198 54.000 0.175 0.000 0.852 131 D CB -0.185 40.725 40.800 0.183 0.000 1.008 131 D HN 0.393 nan 8.370 nan 0.000 0.458 132 A N 0.220 123.127 122.820 0.144 0.000 2.355 132 A HA 0.593 4.912 4.320 -0.002 0.000 0.324 132 A C -0.920 176.694 177.584 0.050 0.000 1.117 132 A CA -0.532 51.544 52.037 0.065 0.000 0.785 132 A CB 1.955 20.965 19.000 0.015 0.000 1.254 132 A HN -0.047 nan 8.150 nan 0.000 0.453 133 V N 3.523 123.452 119.914 0.025 0.000 2.398 133 V HA 0.353 4.472 4.120 -0.002 0.000 0.282 133 V C -0.197 175.895 176.094 -0.004 0.000 1.014 133 V CA -0.195 62.096 62.300 -0.015 0.000 0.838 133 V CB 0.464 32.291 31.823 0.007 0.000 1.018 133 V HN 0.828 nan 8.190 nan 0.000 0.432 134 I N 1.045 121.611 120.570 -0.007 0.000 2.440 134 I HA 0.680 4.849 4.170 -0.002 0.000 0.294 134 I C 0.174 176.326 176.117 0.060 0.000 0.995 134 I CA -0.003 61.322 61.300 0.042 0.000 1.306 134 I CB 1.479 39.512 38.000 0.055 0.000 1.407 134 I HN 0.599 nan 8.210 nan 0.000 0.501 135 C N 7.743 127.092 119.300 0.081 0.000 3.158 135 C HA 0.455 4.914 4.460 -0.002 0.000 0.228 135 C C -0.310 174.753 174.990 0.123 0.000 2.110 135 C CA -0.545 58.520 59.018 0.078 0.000 1.407 135 C CB -0.950 26.761 27.740 -0.048 0.000 2.635 135 C HN 0.734 nan 8.230 nan 0.000 0.509 136 L N 1.338 122.657 121.223 0.159 0.000 2.421 136 L HA 0.629 4.968 4.340 -0.002 0.000 0.263 136 L C 1.372 178.230 176.870 -0.020 0.000 1.122 136 L CA 1.399 56.349 54.840 0.183 0.000 0.804 136 L CB 0.235 42.499 42.059 0.342 0.000 1.150 136 L HN 0.695 nan 8.230 nan 0.000 0.457 137 G N 1.715 110.369 108.800 -0.242 0.000 2.215 137 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.198 137 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.198 137 G C 0.549 175.440 174.900 -0.015 0.000 1.047 137 G CA 0.366 45.210 45.100 -0.426 0.000 0.747 137 G HN 0.915 nan 8.290 nan 0.000 0.495 138 N N -1.069 117.725 118.700 0.156 0.000 2.701 138 N HA -0.238 4.501 4.740 -0.002 0.000 0.250 138 N C 1.444 177.077 175.510 0.206 0.000 1.046 138 N CA 1.744 54.929 53.050 0.225 0.000 0.733 138 N CB -0.913 37.679 38.487 0.175 0.000 0.973 138 N HN 0.613 nan 8.380 nan 0.000 0.541 139 S N -0.878 114.893 115.700 0.119 0.000 2.388 139 S HA 0.031 4.500 4.470 -0.002 0.000 0.223 139 S C 1.212 175.994 174.600 0.304 0.000 1.034 139 S CA 0.640 58.832 58.200 -0.014 0.000 0.963 139 S CB -0.246 63.063 63.200 0.181 0.000 0.827 139 S HN 0.518 nan 8.310 nan 0.000 0.481 140 F N 2.886 122.939 119.950 0.171 0.000 2.269 140 F HA 0.021 4.547 4.527 -0.002 0.000 0.301 140 F C 2.030 178.027 175.800 0.328 0.000 1.082 140 F CA 0.789 58.846 58.000 0.096 0.000 1.360 140 F CB -0.343 38.604 39.000 -0.089 0.000 1.041 140 F HN 0.181 nan 8.300 nan 0.000 0.512 141 A N -1.265 121.842 122.820 0.479 0.000 2.264 141 A HA -0.091 4.227 4.320 -0.002 0.000 0.207 141 A C 1.622 179.494 177.584 0.481 0.000 1.196 141 A CA 0.895 53.221 52.037 0.481 0.000 0.778 141 A CB -1.314 17.985 19.000 0.498 0.000 0.779 141 A HN 0.684 nan 8.150 nan 0.000 0.483 142 H N -1.952 117.246 119.070 0.214 0.000 2.516 142 H HA 0.100 4.655 4.556 -0.002 0.000 0.284 142 H C 0.237 175.580 175.328 0.025 0.000 0.999 142 H CA -0.306 55.835 56.048 0.154 0.000 1.303 142 H CB 0.273 30.149 29.762 0.190 0.000 1.452 142 H HN 0.444 nan 8.280 nan 0.000 0.530 143 L N 4.989 126.254 121.223 0.070 0.000 2.456 143 L HA 0.182 4.521 4.340 -0.002 0.000 0.277 143 L C -2.381 174.444 176.870 -0.074 0.000 1.124 143 L CA -1.936 52.871 54.840 -0.056 0.000 0.880 143 L CB 0.295 42.251 42.059 -0.172 0.000 1.192 143 L HN -0.089 nan 8.230 nan 0.000 0.463 144 P HA 0.136 nan 4.420 nan 0.000 0.276 144 P C -0.972 176.333 177.300 0.008 0.000 1.252 144 P CA -0.342 62.766 63.100 0.014 0.000 0.802 144 P CB 0.863 32.550 31.700 -0.021 0.000 1.035 145 D N -0.149 120.186 120.400 -0.107 0.000 3.179 145 D HA 0.097 4.735 4.640 -0.002 0.000 0.267 145 D C 0.907 177.222 176.300 0.024 0.000 1.348 145 D CA -0.103 53.807 54.000 -0.149 0.000 0.897 145 D CB -0.612 39.984 40.800 -0.341 0.000 1.062 145 D HN 0.050 nan 8.370 nan 0.000 0.494 146 S N 0.239 115.962 115.700 0.038 0.000 2.413 146 S HA -0.224 4.245 4.470 -0.002 0.000 0.237 146 S C 1.799 176.434 174.600 0.059 0.000 1.044 146 S CA 0.930 59.172 58.200 0.071 0.000 1.024 146 S CB -0.038 63.185 63.200 0.039 0.000 0.829 146 S HN 0.428 nan 8.310 nan 0.000 0.475 147 K N 0.271 120.690 120.400 0.031 0.000 2.365 147 K HA 0.033 4.352 4.320 -0.002 0.000 0.199 147 K C 1.861 178.470 176.600 0.016 0.000 1.045 147 K CA 0.752 57.049 56.287 0.017 0.000 0.962 147 K CB -0.271 32.232 32.500 0.006 0.000 0.759 147 K HN 0.555 nan 8.250 nan 0.000 0.469 148 G N 2.143 110.968 108.800 0.042 0.000 2.420 148 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.221 148 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.221 148 G C -0.382 174.528 174.900 0.017 0.000 1.117 148 G CA 0.335 45.454 45.100 0.032 0.000 0.657 148 G HN 0.487 nan 8.290 nan 0.000 0.512 149 D N 0.597 120.991 120.400 -0.011 0.000 2.168 149 D HA 0.553 5.192 4.640 -0.002 0.000 0.246 149 D C 0.625 176.876 176.300 -0.082 0.000 1.050 149 D CA -0.735 53.251 54.000 -0.024 0.000 0.857 149 D CB 1.138 41.931 40.800 -0.012 0.000 1.169 149 D HN 0.251 nan 8.370 nan 0.000 0.453 150 Q N 0.714 120.441 119.800 -0.122 0.000 2.541 150 Q HA -0.075 4.264 4.340 -0.002 0.000 0.216 150 Q C 1.128 177.067 176.000 -0.103 0.000 0.968 150 Q CA 0.106 55.734 55.803 -0.291 0.000 0.989 150 Q CB -0.207 28.405 28.738 -0.209 0.000 0.991 150 Q HN 0.646 nan 8.270 nan 0.000 0.549 151 S N 0.231 115.903 115.700 -0.046 0.000 2.359 151 S HA -0.290 4.179 4.470 -0.002 0.000 0.222 151 S C 1.451 176.088 174.600 0.060 0.000 1.038 151 S CA 1.509 59.716 58.200 0.013 0.000 1.051 151 S CB -0.342 62.863 63.200 0.008 0.000 0.944 151 S HN 0.531 nan 8.310 nan 0.000 0.433 152 E N 0.708 120.944 120.200 0.061 0.000 2.273 152 E HA -0.207 4.142 4.350 -0.002 0.000 0.198 152 E C 1.967 178.712 176.600 0.242 0.000 1.002 152 E CA 1.389 57.864 56.400 0.125 0.000 0.828 152 E CB -0.329 29.436 29.700 0.108 0.000 0.747 152 E HN 0.652 nan 8.360 nan 0.000 0.491 153 H N 1.011 120.110 119.070 0.047 0.000 2.260 153 H HA 0.053 4.607 4.556 -0.002 0.000 0.304 153 H C 2.146 177.556 175.328 0.137 0.000 1.059 153 H CA 1.328 57.474 56.048 0.163 0.000 1.305 153 H CB -0.194 29.650 29.762 0.137 0.000 1.388 153 H HN 0.060 nan 8.280 nan 0.000 0.496 154 R N 0.166 120.776 120.500 0.184 0.000 2.154 154 R HA -0.155 4.183 4.340 -0.002 0.000 0.248 154 R C 2.227 178.532 176.300 0.008 0.000 1.155 154 R CA 1.573 57.692 56.100 0.032 0.000 0.979 154 R CB -0.660 29.650 30.300 0.016 0.000 0.869 154 R HN 0.209 nan 8.270 nan 0.000 0.452 155 L N 0.803 122.063 121.223 0.062 0.000 2.044 155 L HA 0.007 4.345 4.340 -0.002 0.000 0.205 155 L C 2.449 179.358 176.870 0.065 0.000 1.075 155 L CA 1.755 56.627 54.840 0.053 0.000 0.747 155 L CB -0.490 41.612 42.059 0.072 0.000 0.903 155 L HN 0.142 nan 8.230 nan 0.000 0.435 156 A N -0.265 122.636 122.820 0.135 0.000 1.865 156 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 156 A C 2.141 179.727 177.584 0.004 0.000 1.191 156 A CA 1.906 54.052 52.037 0.183 0.000 0.623 156 A CB -0.988 18.232 19.000 0.367 0.000 0.826 156 A HN 0.415 nan 8.150 nan 0.000 0.444 157 L N -0.021 121.134 121.223 -0.113 0.000 2.079 157 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 157 L C 2.369 179.054 176.870 -0.308 0.000 1.081 157 L CA 2.402 57.008 54.840 -0.391 0.000 0.752 157 L CB -1.273 40.449 42.059 -0.563 0.000 0.896 157 L HN 0.596 nan 8.230 nan 0.000 0.433 158 K N 0.207 120.499 120.400 -0.180 0.000 1.978 158 K HA -0.202 4.117 4.320 -0.002 0.000 0.214 158 K C 1.885 178.442 176.600 -0.070 0.000 1.049 158 K CA 2.029 58.240 56.287 -0.126 0.000 0.939 158 K CB -0.128 32.340 32.500 -0.054 0.000 0.721 158 K HN 0.347 nan 8.250 nan 0.000 0.441 159 N N 0.211 118.903 118.700 -0.013 0.000 2.061 159 N HA -0.195 4.544 4.740 -0.002 0.000 0.193 159 N C 1.983 177.508 175.510 0.025 0.000 1.030 159 N CA 1.587 54.659 53.050 0.036 0.000 0.856 159 N CB -0.169 38.370 38.487 0.087 0.000 1.023 159 N HN 0.159 nan 8.380 nan 0.000 0.424 160 I N 1.149 121.698 120.570 -0.034 0.000 2.127 160 I HA -0.303 3.865 4.170 -0.002 0.000 0.241 160 I C 2.420 178.505 176.117 -0.055 0.000 1.075 160 I CA 1.109 62.366 61.300 -0.070 0.000 1.334 160 I CB -0.290 37.569 38.000 -0.235 0.000 1.040 160 I HN 0.168 nan 8.210 nan 0.000 0.405 161 A N -0.749 121.986 122.820 -0.142 0.000 1.986 161 A HA -0.274 4.044 4.320 -0.002 0.000 0.220 161 A C 2.431 180.085 177.584 0.117 0.000 1.171 161 A CA 2.205 54.189 52.037 -0.089 0.000 0.640 161 A CB -0.885 17.875 19.000 -0.400 0.000 0.811 161 A HN 0.421 nan 8.150 nan 0.000 0.451 162 S N -0.865 114.879 115.700 0.075 0.000 2.469 162 S HA -0.065 4.403 4.470 -0.002 0.000 0.238 162 S C 1.611 176.299 174.600 0.147 0.000 0.998 162 S CA 1.296 59.561 58.200 0.109 0.000 0.957 162 S CB -0.428 62.821 63.200 0.082 0.000 0.764 162 S HN 0.505 nan 8.310 nan 0.000 0.514 163 M N 1.352 121.054 119.600 0.170 0.000 2.563 163 M HA 0.225 4.704 4.480 -0.002 0.000 0.231 163 M C -0.166 176.325 176.300 0.319 0.000 1.136 163 M CA 0.274 55.741 55.300 0.280 0.000 1.026 163 M CB -0.208 32.541 32.600 0.248 0.000 1.597 163 M HN -0.003 nan 8.290 nan 0.000 0.495 164 V N 3.641 123.692 119.914 0.229 0.000 2.328 164 V HA 0.261 4.380 4.120 -0.002 0.000 0.278 164 V C 0.703 176.883 176.094 0.144 0.000 1.021 164 V CA -0.945 61.478 62.300 0.206 0.000 0.838 164 V CB 0.952 32.911 31.823 0.227 0.000 0.999 164 V HN 0.458 nan 8.190 nan 0.000 0.447 165 R N 5.454 126.024 120.500 0.116 0.000 2.738 165 R HA 0.280 4.619 4.340 -0.002 0.000 0.268 165 R C -2.560 173.761 176.300 0.035 0.000 1.062 165 R CA -1.226 54.910 56.100 0.062 0.000 1.158 165 R CB -0.063 30.262 30.300 0.042 0.000 1.046 165 R HN 0.318 nan 8.270 nan 0.000 0.493 166 P HA -0.059 nan 4.420 nan 0.000 0.271 166 P C 0.129 177.425 177.300 -0.007 0.000 1.228 166 P CA 1.129 64.224 63.100 -0.008 0.000 0.797 166 P CB 0.148 31.845 31.700 -0.004 0.000 0.914 167 G N -0.159 108.628 108.800 -0.023 0.000 2.337 167 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.290 167 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.290 167 G C 0.698 175.598 174.900 -0.001 0.000 1.003 167 G CA 0.249 45.346 45.100 -0.004 0.000 0.825 167 G HN 0.859 nan 8.290 nan 0.000 0.509 168 G N -1.734 107.048 108.800 -0.030 0.000 2.557 168 G HA2 0.690 4.649 3.960 -0.002 0.000 0.292 168 G HA3 0.690 4.649 3.960 -0.002 0.000 0.292 168 G C -0.729 174.131 174.900 -0.066 0.000 1.237 168 G CA -0.713 44.378 45.100 -0.014 0.000 0.978 168 G HN 0.666 nan 8.290 nan 0.000 0.498 169 L N -0.760 120.438 121.223 -0.041 0.000 2.422 169 L HA 0.642 4.981 4.340 -0.002 0.000 0.264 169 L C -1.184 175.702 176.870 0.027 0.000 0.984 169 L CA -0.769 54.018 54.840 -0.088 0.000 0.819 169 L CB 2.216 44.138 42.059 -0.229 0.000 1.330 169 L HN 0.460 nan 8.230 nan 0.000 0.410 170 L N 4.355 125.622 121.223 0.073 0.000 2.409 170 L HA 0.701 5.040 4.340 -0.002 0.000 0.272 170 L C -1.265 175.666 176.870 0.102 0.000 0.980 170 L CA -0.370 54.539 54.840 0.115 0.000 0.826 170 L CB 2.081 44.275 42.059 0.225 0.000 1.268 170 L HN 0.268 nan 8.230 nan 0.000 0.407 171 V N 7.072 127.045 119.914 0.098 0.000 2.271 171 V HA 0.389 4.507 4.120 -0.002 0.000 0.259 171 V C 0.226 176.416 176.094 0.160 0.000 1.030 171 V CA -0.270 62.132 62.300 0.169 0.000 0.957 171 V CB 0.576 32.527 31.823 0.214 0.000 1.186 171 V HN 0.673 nan 8.190 nan 0.000 0.471 172 I N 3.882 124.530 120.570 0.129 0.000 2.315 172 I HA 0.400 4.568 4.170 -0.002 0.000 0.291 172 I C -0.092 176.135 176.117 0.183 0.000 1.006 172 I CA -0.024 61.340 61.300 0.106 0.000 1.265 172 I CB 1.301 39.298 38.000 -0.005 0.000 1.387 172 I HN 0.643 nan 8.210 nan 0.000 0.475 173 D N 7.175 127.672 120.400 0.162 0.000 2.506 173 D HA 0.532 5.171 4.640 -0.002 0.000 0.254 173 D C -1.003 175.335 176.300 0.064 0.000 1.089 173 D CA -0.080 53.993 54.000 0.122 0.000 1.050 173 D CB 1.393 42.348 40.800 0.257 0.000 1.221 173 D HN 0.703 nan 8.370 nan 0.000 0.589 174 H N -3.004 116.088 119.070 0.038 0.000 3.081 174 H HA 0.284 4.839 4.556 -0.002 0.000 0.322 174 H C -1.042 174.196 175.328 -0.150 0.000 1.266 174 H CA -1.128 54.896 56.048 -0.040 0.000 1.279 174 H CB 0.709 30.293 29.762 -0.296 0.000 1.954 174 H HN 0.127 nan 8.280 nan 0.000 0.530 175 K N 1.511 121.862 120.400 -0.081 0.000 2.380 175 K HA -0.032 4.287 4.320 -0.002 0.000 0.267 175 K C 0.251 176.536 176.600 -0.523 0.000 0.990 175 K CA 0.019 55.877 56.287 -0.715 0.000 0.946 175 K CB 0.065 31.757 32.500 -1.347 0.000 0.937 175 K HN 0.799 nan 8.250 nan 0.000 0.491 176 N N 2.964 121.276 118.700 -0.647 0.000 2.971 176 N HA -0.038 4.700 4.740 -0.002 0.000 0.294 176 N C 0.029 175.405 175.510 -0.224 0.000 1.210 176 N CA 0.009 52.827 53.050 -0.387 0.000 1.157 176 N CB -0.083 38.016 38.487 -0.647 0.000 1.450 176 N HN 0.392 nan 8.380 nan 0.000 0.527 177 Y N 0.622 120.885 120.300 -0.063 0.000 2.497 177 Y HA -0.137 4.411 4.550 -0.002 0.000 0.292 177 Y C 1.553 177.466 175.900 0.021 0.000 1.137 177 Y CA 0.521 58.590 58.100 -0.051 0.000 1.285 177 Y CB -0.028 38.364 38.460 -0.112 0.000 0.991 177 Y HN 0.473 nan 8.280 nan 0.000 0.556 178 D N -0.597 119.931 120.400 0.213 0.000 2.137 178 D HA -0.294 4.344 4.640 -0.002 0.000 0.189 178 D C 1.929 178.325 176.300 0.160 0.000 0.998 178 D CA 1.895 56.005 54.000 0.184 0.000 0.839 178 D CB -1.065 39.875 40.800 0.233 0.000 0.962 178 D HN 0.380 nan 8.370 nan 0.000 0.446 179 Y N 1.312 121.630 120.300 0.030 0.000 2.030 179 Y HA -0.281 4.268 4.550 -0.002 0.000 0.274 179 Y C 2.330 178.211 175.900 -0.033 0.000 1.153 179 Y CA 1.678 59.767 58.100 -0.018 0.000 1.115 179 Y CB -0.514 37.905 38.460 -0.070 0.000 0.969 179 Y HN -0.043 nan 8.280 nan 0.000 0.488 180 I N -0.596 120.057 120.570 0.139 0.000 2.091 180 I HA -0.413 3.756 4.170 -0.002 0.000 0.240 180 I C 2.339 178.432 176.117 -0.039 0.000 1.046 180 I CA 1.634 62.949 61.300 0.025 0.000 1.306 180 I CB -0.835 37.199 38.000 0.056 0.000 1.018 180 I HN 0.302 nan 8.210 nan 0.000 0.404 181 L N 0.458 121.693 121.223 0.020 0.000 1.971 181 L HA -0.261 4.077 4.340 -0.002 0.000 0.215 181 L C 2.734 179.571 176.870 -0.054 0.000 1.072 181 L CA 1.969 56.804 54.840 -0.008 0.000 0.758 181 L CB -0.985 41.083 42.059 0.015 0.000 0.889 181 L HN 0.151 nan 8.230 nan 0.000 0.433 182 S N -2.383 113.279 115.700 -0.063 0.000 2.440 182 S HA -0.166 4.302 4.470 -0.002 0.000 0.238 182 S C 1.783 176.285 174.600 -0.164 0.000 1.010 182 S CA 1.556 59.702 58.200 -0.091 0.000 0.972 182 S CB -0.146 63.014 63.200 -0.067 0.000 0.774 182 S HN 0.556 nan 8.310 nan 0.000 0.501 183 T N -0.719 113.684 114.554 -0.250 0.000 3.044 183 T HA 0.367 4.716 4.350 -0.002 0.000 0.260 183 T C 1.111 175.703 174.700 -0.179 0.000 1.019 183 T CA 0.766 62.688 62.100 -0.296 0.000 0.921 183 T CB -0.107 68.403 68.868 -0.596 0.000 1.053 183 T HN 0.531 nan 8.240 nan 0.000 0.533 184 G N 0.881 109.607 108.800 -0.123 0.000 2.216 184 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.269 184 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.269 184 G C 0.307 175.167 174.900 -0.067 0.000 0.981 184 G CA 0.545 45.598 45.100 -0.079 0.000 0.658 184 G HN 0.617 nan 8.290 nan 0.000 0.539 185 C N 0.255 119.507 119.300 -0.080 0.000 2.551 185 C HA 0.782 5.240 4.460 -0.002 0.000 0.332 185 C C 0.520 175.505 174.990 -0.009 0.000 1.139 185 C CA -0.383 58.609 59.018 -0.043 0.000 1.328 185 C CB 1.363 29.079 27.740 -0.040 0.000 1.903 185 C HN 1.106 nan 8.230 nan 0.000 0.459 186 A N 4.826 127.651 122.820 0.008 0.000 2.269 186 A HA 0.685 5.003 4.320 -0.002 0.000 0.302 186 A C -2.553 175.058 177.584 0.046 0.000 1.266 186 A CA -0.891 51.161 52.037 0.025 0.000 0.894 186 A CB -0.141 18.863 19.000 0.007 0.000 1.147 186 A HN 0.672 nan 8.150 nan 0.000 0.537 187 P HA 0.317 nan 4.420 nan 0.000 0.271 187 P C -2.523 174.811 177.300 0.058 0.000 1.220 187 P CA -0.588 62.548 63.100 0.061 0.000 0.768 187 P CB 0.250 31.978 31.700 0.047 0.000 0.848 188 P HA 0.401 nan 4.420 nan 0.000 0.296 188 P C 0.557 177.909 177.300 0.088 0.000 1.301 188 P CA -0.404 62.763 63.100 0.112 0.000 0.862 188 P CB 1.782 33.563 31.700 0.135 0.000 1.046 189 G N 2.197 111.055 108.800 0.096 0.000 2.313 189 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.215 189 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.215 189 G C 0.295 175.236 174.900 0.068 0.000 1.023 189 G CA -0.379 44.768 45.100 0.077 0.000 0.626 189 G HN 0.516 nan 8.290 nan 0.000 0.503 190 K N 2.010 122.445 120.400 0.058 0.000 2.737 190 K HA 0.317 4.636 4.320 -0.002 0.000 0.251 190 K C 0.181 176.842 176.600 0.101 0.000 1.280 190 K CA -0.539 55.777 56.287 0.048 0.000 1.219 190 K CB -0.303 32.196 32.500 -0.001 0.000 1.587 190 K HN 0.354 nan 8.250 nan 0.000 0.279 191 N N 2.667 121.424 118.700 0.094 0.000 3.188 191 N HA 0.023 4.762 4.740 -0.002 0.000 0.279 191 N C 1.033 176.480 175.510 -0.106 0.000 1.213 191 N CA -0.056 53.043 53.050 0.081 0.000 1.138 191 N CB 0.159 38.728 38.487 0.136 0.000 1.417 191 N HN 0.436 nan 8.380 nan 0.000 0.526 192 I N -1.119 119.308 120.570 -0.238 0.000 2.367 192 I HA -0.354 3.814 4.170 -0.002 0.000 0.256 192 I C 1.185 177.061 176.117 -0.403 0.000 1.132 192 I CA 1.415 62.527 61.300 -0.313 0.000 1.397 192 I CB -0.547 37.168 38.000 -0.475 0.000 1.074 192 I HN 0.228 nan 8.210 nan 0.000 0.435 193 Y N 0.785 120.671 120.300 -0.690 0.000 2.181 193 Y HA -0.092 4.457 4.550 -0.002 0.000 0.288 193 Y C 0.102 175.313 175.900 -1.148 0.000 1.146 193 Y CA 1.300 58.764 58.100 -1.059 0.000 1.164 193 Y CB 0.150 37.848 38.460 -1.270 0.000 0.982 193 Y HN 0.263 nan 8.280 nan 0.000 0.515 194 Y N -1.642 118.728 120.300 0.116 0.000 2.299 194 Y HA 0.217 4.765 4.550 -0.002 0.000 0.318 194 Y C -0.591 175.349 175.900 0.067 0.000 1.205 194 Y CA -2.030 56.136 58.100 0.111 0.000 1.106 194 Y CB 0.379 38.912 38.460 0.122 0.000 1.246 194 Y HN -0.417 nan 8.280 nan 0.000 0.415 195 K N 2.962 123.468 120.400 0.177 0.000 2.405 195 K HA 0.070 4.389 4.320 -0.002 0.000 0.276 195 K C -0.431 176.238 176.600 0.115 0.000 1.099 195 K CA 0.484 56.840 56.287 0.116 0.000 1.120 195 K CB 0.193 32.744 32.500 0.086 0.000 0.877 195 K HN 0.791 nan 8.250 nan 0.000 0.472 196 S N 3.763 119.524 115.700 0.102 0.000 2.448 196 S HA 0.095 4.564 4.470 -0.002 0.000 0.279 196 S C 0.188 174.820 174.600 0.054 0.000 1.195 196 S CA -0.817 57.431 58.200 0.079 0.000 1.051 196 S CB 0.999 64.246 63.200 0.078 0.000 0.948 196 S HN 0.377 nan 8.310 nan 0.000 0.493 197 D N 1.579 122.002 120.400 0.038 0.000 2.352 197 D HA 0.217 4.856 4.640 -0.002 0.000 0.236 197 D C -0.267 176.041 176.300 0.013 0.000 1.148 197 D CA 0.093 54.108 54.000 0.025 0.000 0.844 197 D CB -0.088 40.723 40.800 0.018 0.000 0.933 197 D HN 0.266 nan 8.370 nan 0.000 0.507 198 L N -0.132 121.101 121.223 0.016 0.000 2.360 198 L HA 0.373 4.712 4.340 -0.002 0.000 0.271 198 L C 0.527 177.411 176.870 0.024 0.000 1.057 198 L CA -0.108 54.736 54.840 0.006 0.000 0.803 198 L CB 1.812 43.870 42.059 -0.001 0.000 1.207 198 L HN -0.306 nan 8.230 nan 0.000 0.445 199 T N 3.327 117.887 114.554 0.009 0.000 3.250 199 T HA 0.451 4.800 4.350 -0.002 0.000 0.391 199 T C -0.611 174.113 174.700 0.039 0.000 1.502 199 T CA -0.597 61.519 62.100 0.026 0.000 1.320 199 T CB -0.075 68.796 68.868 0.005 0.000 1.102 199 T HN 0.496 nan 8.240 nan 0.000 0.610 200 K N 1.483 121.942 120.400 0.100 0.000 2.375 200 K HA 0.645 4.964 4.320 -0.002 0.000 0.249 200 K C -0.692 176.026 176.600 0.196 0.000 0.942 200 K CA -1.195 55.189 56.287 0.161 0.000 0.806 200 K CB 1.786 34.421 32.500 0.225 0.000 1.227 200 K HN 0.160 nan 8.250 nan 0.000 0.430 201 D N 2.055 122.579 120.400 0.206 0.000 2.348 201 D HA 0.278 4.916 4.640 -0.002 0.000 0.249 201 D C -0.593 175.802 176.300 0.158 0.000 1.110 201 D CA -0.306 53.794 54.000 0.165 0.000 0.967 201 D CB 0.805 41.690 40.800 0.142 0.000 1.139 201 D HN 0.479 nan 8.370 nan 0.000 0.466 202 I N 1.534 122.160 120.570 0.094 0.000 2.499 202 I HA 0.116 4.285 4.170 -0.002 0.000 0.288 202 I C -0.546 175.545 176.117 -0.043 0.000 1.048 202 I CA -0.574 60.734 61.300 0.014 0.000 1.062 202 I CB 2.026 40.064 38.000 0.064 0.000 1.238 202 I HN 0.277 nan 8.210 nan 0.000 0.426 203 T N 3.223 117.707 114.554 -0.116 0.000 2.963 203 T HA 0.207 4.555 4.350 -0.002 0.000 0.343 203 T C 0.287 174.911 174.700 -0.127 0.000 1.146 203 T CA -0.372 61.671 62.100 -0.096 0.000 1.016 203 T CB 0.542 69.360 68.868 -0.083 0.000 1.046 203 T HN 0.448 nan 8.240 nan 0.000 0.496 204 T N 3.116 117.616 114.554 -0.089 0.000 2.799 204 T HA 0.189 4.538 4.350 -0.002 0.000 0.296 204 T C 0.456 175.116 174.700 -0.067 0.000 0.947 204 T CA 0.313 62.368 62.100 -0.075 0.000 1.141 204 T CB 0.282 69.127 68.868 -0.039 0.000 0.891 204 T HN 0.389 nan 8.240 nan 0.000 0.533 205 S N 3.539 119.194 115.700 -0.074 0.000 2.577 205 S HA 0.407 4.876 4.470 -0.002 0.000 0.294 205 S C -0.096 174.469 174.600 -0.058 0.000 1.161 205 S CA -0.605 57.554 58.200 -0.067 0.000 1.143 205 S CB 0.445 63.597 63.200 -0.081 0.000 0.991 205 S HN 0.489 nan 8.310 nan 0.000 0.475 206 V N 5.399 125.283 119.914 -0.050 0.000 2.498 206 V HA 0.421 4.540 4.120 -0.002 0.000 0.279 206 V C -0.107 175.957 176.094 -0.050 0.000 1.048 206 V CA -0.592 61.676 62.300 -0.053 0.000 0.967 206 V CB 1.326 33.120 31.823 -0.048 0.000 0.988 206 V HN 0.628 nan 8.190 nan 0.000 0.473 207 L N 5.416 126.609 121.223 -0.050 0.000 2.325 207 L HA 0.711 5.050 4.340 -0.002 0.000 0.278 207 L C 0.000 176.862 176.870 -0.014 0.000 1.023 207 L CA 0.448 55.273 54.840 -0.026 0.000 0.811 207 L CB 1.892 43.946 42.059 -0.007 0.000 1.249 207 L HN 0.659 nan 8.230 nan 0.000 0.431 208 T N 3.936 118.482 114.554 -0.013 0.000 2.848 208 T HA 0.633 4.982 4.350 -0.002 0.000 0.285 208 T C -1.285 173.397 174.700 -0.031 0.000 0.995 208 T CA -0.293 61.797 62.100 -0.017 0.000 0.970 208 T CB 1.321 70.172 68.868 -0.027 0.000 0.976 208 T HN 0.376 nan 8.240 nan 0.000 0.441 209 V N 5.894 125.780 119.914 -0.046 0.000 2.376 209 V HA 0.411 4.529 4.120 -0.002 0.000 0.287 209 V C 0.393 176.441 176.094 -0.077 0.000 1.015 209 V CA -0.706 61.534 62.300 -0.101 0.000 0.834 209 V CB 1.016 32.693 31.823 -0.244 0.000 1.001 209 V HN 1.122 nan 8.190 nan 0.000 0.428 210 N N 5.167 123.831 118.700 -0.060 0.000 2.740 210 N HA -0.244 4.494 4.740 -0.002 0.000 0.248 210 N C 0.882 176.373 175.510 -0.031 0.000 1.062 210 N CA 0.777 53.801 53.050 -0.044 0.000 0.704 210 N CB -0.633 37.825 38.487 -0.048 0.000 0.968 210 N HN 0.967 nan 8.380 nan 0.000 0.547 211 N N -0.781 117.902 118.700 -0.028 0.000 2.925 211 N HA -0.214 4.524 4.740 -0.002 0.000 0.244 211 N C -0.463 175.038 175.510 -0.015 0.000 1.000 211 N CA 1.776 54.814 53.050 -0.020 0.000 0.895 211 N CB -0.572 37.906 38.487 -0.015 0.000 1.119 211 N HN 0.686 nan 8.380 nan 0.000 0.569 212 K N 0.884 121.275 120.400 -0.015 0.000 2.292 212 K HA 0.665 4.983 4.320 -0.002 0.000 0.257 212 K C -0.288 176.306 176.600 -0.010 0.000 0.940 212 K CA 0.001 56.286 56.287 -0.004 0.000 0.811 212 K CB 1.381 33.892 32.500 0.019 0.000 1.120 212 K HN 0.199 nan 8.250 nan 0.000 0.428 213 A N 3.615 126.407 122.820 -0.046 0.000 2.489 213 A HA 0.058 4.376 4.320 -0.002 0.000 0.289 213 A C 0.191 177.687 177.584 -0.146 0.000 1.216 213 A CA 0.098 52.074 52.037 -0.101 0.000 0.883 213 A CB -0.324 18.583 19.000 -0.154 0.000 1.110 213 A HN 0.977 nan 8.150 nan 0.000 0.523 214 H N 2.296 121.258 119.070 -0.180 0.000 2.497 214 H HA 0.402 4.956 4.556 -0.002 0.000 0.282 214 H C 0.334 175.545 175.328 -0.196 0.000 1.003 214 H CA 1.649 57.608 56.048 -0.149 0.000 1.307 214 H CB 0.140 29.869 29.762 -0.056 0.000 1.437 214 H HN 0.704 nan 8.280 nan 0.000 0.544 215 M N -0.386 119.091 119.600 -0.206 0.000 2.490 215 M HA 0.358 4.837 4.480 -0.002 0.000 0.286 215 M C -2.150 174.044 176.300 -0.176 0.000 1.185 215 M CA -0.673 54.486 55.300 -0.235 0.000 0.912 215 M CB 1.764 34.271 32.600 -0.155 0.000 1.744 215 M HN -0.229 nan 8.290 nan 0.000 0.494 216 V N 2.889 122.704 119.914 -0.165 0.000 2.376 216 V HA 0.508 4.627 4.120 -0.002 0.000 0.287 216 V C -0.688 175.389 176.094 -0.028 0.000 1.015 216 V CA -0.250 62.010 62.300 -0.067 0.000 0.834 216 V CB 1.937 33.760 31.823 0.001 0.000 1.001 216 V HN 0.920 nan 8.190 nan 0.000 0.428 217 T N 6.992 121.502 114.554 -0.075 0.000 2.821 217 T HA 0.487 4.836 4.350 -0.002 0.000 0.307 217 T C -0.474 174.123 174.700 -0.171 0.000 1.034 217 T CA -0.313 61.705 62.100 -0.137 0.000 0.953 217 T CB 0.517 69.295 68.868 -0.150 0.000 0.968 217 T HN 0.159 nan 8.240 nan 0.000 0.462 218 L N 3.797 124.882 121.223 -0.230 0.000 2.292 218 L HA 0.378 4.716 4.340 -0.002 0.000 0.284 218 L C 0.502 176.917 176.870 -0.758 0.000 1.065 218 L CA -0.205 54.366 54.840 -0.448 0.000 0.806 218 L CB 0.903 42.661 42.059 -0.502 0.000 1.175 218 L HN 0.552 nan 8.230 nan 0.000 0.431 219 D N 3.979 124.033 120.400 -0.577 0.000 2.412 219 D HA 0.162 4.801 4.640 -0.002 0.000 0.224 219 D C -0.964 175.087 176.300 -0.414 0.000 1.093 219 D CA -0.159 53.561 54.000 -0.467 0.000 0.850 219 D CB 0.681 41.353 40.800 -0.214 0.000 1.046 219 D HN 0.315 nan 8.370 nan 0.000 0.507 220 Y N 0.822 120.983 120.300 -0.233 0.000 2.594 220 Y HA 0.150 4.699 4.550 -0.002 0.000 0.342 220 Y C 1.014 177.066 175.900 0.253 0.000 1.010 220 Y CA -0.776 57.351 58.100 0.044 0.000 1.270 220 Y CB 0.483 39.096 38.460 0.254 0.000 1.125 220 Y HN 0.016 nan 8.280 nan 0.000 0.513 221 T N 3.632 118.366 114.554 0.301 0.000 3.455 221 T HA 0.225 4.574 4.350 -0.002 0.000 0.286 221 T C 0.442 175.309 174.700 0.279 0.000 1.157 221 T CA -0.494 61.780 62.100 0.290 0.000 1.090 221 T CB -0.738 68.281 68.868 0.252 0.000 1.112 221 T HN 0.270 nan 8.240 nan 0.000 0.779 222 V N 3.148 123.222 119.914 0.266 0.000 2.811 222 V HA 0.145 4.263 4.120 -0.002 0.000 0.302 222 V C 0.594 176.654 176.094 -0.057 0.000 1.063 222 V CA -0.504 61.863 62.300 0.111 0.000 1.088 222 V CB 1.077 32.928 31.823 0.046 0.000 0.982 222 V HN 0.723 nan 8.190 nan 0.000 0.485 223 Q N 2.931 122.612 119.800 -0.198 0.000 2.347 223 Q HA 0.420 4.758 4.340 -0.002 0.000 0.262 223 Q C -0.760 175.046 176.000 -0.324 0.000 0.980 223 Q CA -0.564 54.927 55.803 -0.519 0.000 0.867 223 Q CB 1.886 30.200 28.738 -0.707 0.000 1.242 223 Q HN 0.752 nan 8.270 nan 0.000 0.453 224 V N 6.524 126.263 119.914 -0.291 0.000 2.397 224 V HA 0.165 4.284 4.120 -0.002 0.000 0.262 224 V C -1.974 174.031 176.094 -0.149 0.000 1.047 224 V CA -1.338 60.864 62.300 -0.163 0.000 1.003 224 V CB 0.842 32.603 31.823 -0.104 0.000 1.037 224 V HN 0.793 nan 8.190 nan 0.000 0.480 225 P HA -0.121 nan 4.420 nan 0.000 0.222 225 P C 0.725 177.995 177.300 -0.051 0.000 1.154 225 P CA 2.029 65.084 63.100 -0.075 0.000 0.874 225 P CB 0.021 31.692 31.700 -0.048 0.000 0.787 226 G N -1.917 106.857 108.800 -0.044 0.000 2.990 226 G HA2 0.520 4.478 3.960 -0.002 0.000 0.300 226 G HA3 0.520 4.478 3.960 -0.002 0.000 0.300 226 G C -0.034 174.857 174.900 -0.014 0.000 1.498 226 G CA 0.287 45.375 45.100 -0.020 0.000 1.074 226 G HN 0.196 nan 8.290 nan 0.000 0.542 227 A N 1.416 124.235 122.820 -0.002 0.000 2.699 227 A HA 0.694 5.012 4.320 -0.002 0.000 0.242 227 A C 0.940 178.552 177.584 0.047 0.000 1.142 227 A CA 0.574 52.621 52.037 0.017 0.000 1.008 227 A CB 0.096 19.101 19.000 0.009 0.000 1.232 227 A HN 1.101 nan 8.150 nan 0.000 0.574 228 G N -0.585 108.245 108.800 0.050 0.000 2.795 228 G HA2 0.462 4.421 3.960 -0.002 0.000 0.267 228 G HA3 0.462 4.421 3.960 -0.002 0.000 0.267 228 G C 0.529 175.456 174.900 0.044 0.000 1.362 228 G CA -0.316 44.823 45.100 0.065 0.000 1.048 228 G HN 0.173 nan 8.290 nan 0.000 0.547 229 R N -0.623 119.902 120.500 0.043 0.000 2.094 229 R HA 0.050 4.389 4.340 -0.002 0.000 0.214 229 R C 0.556 176.872 176.300 0.026 0.000 1.174 229 R CA 0.899 57.018 56.100 0.031 0.000 0.919 229 R CB -0.740 29.577 30.300 0.029 0.000 0.795 229 R HN 0.422 nan 8.270 nan 0.000 0.465 230 D N 0.033 120.448 120.400 0.026 0.000 2.662 230 D HA 0.184 4.822 4.640 -0.002 0.000 0.228 230 D C 0.231 176.545 176.300 0.022 0.000 1.093 230 D CA 1.219 55.232 54.000 0.022 0.000 1.075 230 D CB -0.330 40.483 40.800 0.021 0.000 1.122 230 D HN 0.625 nan 8.370 nan 0.000 0.475 231 G N 1.078 109.891 108.800 0.021 0.000 2.189 231 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.267 231 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.267 231 G C 0.747 175.660 174.900 0.022 0.000 0.975 231 G CA 0.224 45.334 45.100 0.018 0.000 0.644 231 G HN 0.749 nan 8.290 nan 0.000 0.537 232 A N 0.622 123.462 122.820 0.032 0.000 2.409 232 A HA 0.629 4.948 4.320 -0.002 0.000 0.246 232 A C -1.406 176.201 177.584 0.038 0.000 1.099 232 A CA 0.151 52.216 52.037 0.046 0.000 0.789 232 A CB 0.354 19.393 19.000 0.066 0.000 1.053 232 A HN 0.350 nan 8.150 nan 0.000 0.503 233 P HA 0.492 nan 4.420 nan 0.000 0.292 233 P C -0.069 177.242 177.300 0.017 0.000 1.300 233 P CA -0.134 62.956 63.100 -0.018 0.000 0.900 233 P CB 1.703 33.354 31.700 -0.083 0.000 1.139 234 G N 0.594 109.369 108.800 -0.041 0.000 2.557 234 G HA2 0.661 4.619 3.960 -0.002 0.000 0.302 234 G HA3 0.661 4.619 3.960 -0.002 0.000 0.302 234 G C -1.540 173.299 174.900 -0.103 0.000 1.311 234 G CA -0.541 44.597 45.100 0.062 0.000 1.030 234 G HN 0.322 nan 8.290 nan 0.000 0.509 235 F N -0.666 119.304 119.950 0.032 0.000 2.561 235 F HA 0.622 5.149 4.527 -0.001 0.000 0.313 235 F C 0.137 175.966 175.800 0.049 0.000 1.126 235 F CA -0.569 57.457 58.000 0.043 0.000 0.918 235 F CB 2.876 41.901 39.000 0.042 0.000 1.199 235 F HN 0.311 nan 8.300 nan 0.000 0.444 236 S N 2.725 118.534 115.700 0.181 0.000 2.649 236 S HA 0.357 4.825 4.470 -0.002 0.000 0.274 236 S C -0.873 173.843 174.600 0.194 0.000 1.176 236 S CA -0.970 57.321 58.200 0.153 0.000 0.988 236 S CB 1.988 65.240 63.200 0.086 0.000 1.071 236 S HN 0.562 nan 8.310 nan 0.000 0.478 237 K N 1.639 122.166 120.400 0.211 0.000 2.148 237 K HA 0.766 5.084 4.320 -0.002 0.000 0.239 237 K C -1.304 175.512 176.600 0.361 0.000 1.018 237 K CA -0.717 55.733 56.287 0.271 0.000 0.923 237 K CB 0.729 33.331 32.500 0.170 0.000 1.117 237 K HN 0.584 nan 8.250 nan 0.000 0.477 238 F N 0.731 120.754 119.950 0.122 0.000 2.767 238 F HA 0.301 4.826 4.527 -0.003 0.000 0.341 238 F C -1.488 174.411 175.800 0.166 0.000 1.192 238 F CA -1.021 57.053 58.000 0.123 0.000 1.127 238 F CB 0.488 39.566 39.000 0.129 0.000 1.388 238 F HN 0.445 nan 8.300 nan 0.000 0.574 239 R N 3.919 124.270 120.500 -0.249 0.000 2.540 239 R HA 0.880 5.219 4.340 -0.002 0.000 0.287 239 R C -2.107 174.006 176.300 -0.313 0.000 0.980 239 R CA -0.791 55.072 56.100 -0.395 0.000 0.966 239 R CB 2.073 32.222 30.300 -0.251 0.000 1.106 239 R HN 0.682 nan 8.270 nan 0.000 0.480 240 L N 0.920 121.925 121.223 -0.363 0.000 2.371 240 L HA 0.433 4.771 4.340 -0.002 0.000 0.262 240 L C -0.873 175.651 176.870 -0.577 0.000 1.006 240 L CA -0.471 54.135 54.840 -0.390 0.000 0.818 240 L CB 2.663 44.536 42.059 -0.309 0.000 1.354 240 L HN 0.838 nan 8.230 nan 0.000 0.415 241 S N 2.349 117.662 115.700 -0.645 0.000 2.456 241 S HA 0.754 5.222 4.470 -0.002 0.000 0.316 241 S C -1.214 172.997 174.600 -0.649 0.000 1.089 241 S CA -0.437 57.446 58.200 -0.528 0.000 1.101 241 S CB 0.689 63.716 63.200 -0.289 0.000 0.995 241 S HN 0.338 nan 8.310 nan 0.000 0.468 242 Y N 0.281 120.502 120.300 -0.131 0.000 2.598 242 Y HA 0.495 5.043 4.550 -0.002 0.000 0.340 242 Y C -0.531 175.244 175.900 -0.209 0.000 1.038 242 Y CA -1.452 56.583 58.100 -0.109 0.000 1.100 242 Y CB 0.844 39.320 38.460 0.027 0.000 1.281 242 Y HN 0.671 nan 8.280 nan 0.000 0.488 243 Y N 4.885 125.080 120.300 -0.176 0.000 2.383 243 Y HA 0.368 4.916 4.550 -0.002 0.000 0.344 243 Y C -2.278 173.217 175.900 -0.674 0.000 0.986 243 Y CA -3.133 54.742 58.100 -0.374 0.000 1.175 243 Y CB 1.130 39.399 38.460 -0.318 0.000 1.152 243 Y HN 0.284 nan 8.280 nan 0.000 0.511 244 P HA -0.072 nan 4.420 nan 0.000 0.254 244 P C -1.135 175.803 177.300 -0.603 0.000 1.467 244 P CA 0.843 63.354 63.100 -0.982 0.000 1.281 244 P CB -0.606 30.746 31.700 -0.581 0.000 1.754 245 H N 1.394 120.277 119.070 -0.312 0.000 2.620 245 H HA 0.235 4.790 4.556 -0.002 0.000 0.313 245 H C 0.334 175.601 175.328 -0.102 0.000 1.075 245 H CA -0.431 55.613 56.048 -0.007 0.000 1.397 245 H CB 0.552 30.348 29.762 0.056 0.000 1.446 245 H HN 0.387 nan 8.280 nan 0.000 0.493 246 C N 4.427 123.838 119.300 0.185 0.000 2.370 246 C HA 0.034 4.493 4.460 -0.002 0.000 0.354 246 C C 1.841 176.953 174.990 0.204 0.000 1.218 246 C CA -0.785 58.321 59.018 0.147 0.000 2.154 246 C CB 0.848 28.667 27.740 0.132 0.000 2.391 246 C HN 0.815 nan 8.230 nan 0.000 0.540 247 L N 3.288 124.597 121.223 0.145 0.000 1.978 247 L HA -0.186 4.153 4.340 -0.002 0.000 0.218 247 L C 2.539 179.512 176.870 0.171 0.000 1.075 247 L CA 2.733 57.648 54.840 0.126 0.000 0.767 247 L CB -1.628 40.226 42.059 -0.341 0.000 0.890 247 L HN 0.887 nan 8.230 nan 0.000 0.434 248 A N -1.227 121.652 122.820 0.098 0.000 1.870 248 A HA -0.368 3.950 4.320 -0.002 0.000 0.219 248 A C 2.564 180.215 177.584 0.112 0.000 1.224 248 A CA 3.322 55.412 52.037 0.088 0.000 0.650 248 A CB -1.497 17.548 19.000 0.074 0.000 0.836 248 A HN 0.620 nan 8.150 nan 0.000 0.454 249 S N -1.657 114.138 115.700 0.158 0.000 2.351 249 S HA -0.211 4.257 4.470 -0.002 0.000 0.220 249 S C 1.825 176.527 174.600 0.169 0.000 1.035 249 S CA 1.915 60.222 58.200 0.178 0.000 1.031 249 S CB -0.659 62.702 63.200 0.268 0.000 0.928 249 S HN 0.514 nan 8.310 nan 0.000 0.433 250 F N 2.200 122.194 119.950 0.073 0.000 2.025 250 F HA -0.141 4.385 4.527 -0.002 0.000 0.297 250 F C 2.730 178.439 175.800 -0.152 0.000 1.132 250 F CA 2.446 60.399 58.000 -0.078 0.000 1.191 250 F CB -1.281 37.724 39.000 0.008 0.000 0.963 250 F HN 0.242 nan 8.300 nan 0.000 0.481 251 T N -0.041 114.598 114.554 0.142 0.000 2.649 251 T HA -0.325 4.024 4.350 -0.002 0.000 0.268 251 T C 1.890 176.478 174.700 -0.188 0.000 1.036 251 T CA 1.841 63.938 62.100 -0.005 0.000 1.157 251 T CB -0.492 68.384 68.868 0.012 0.000 0.861 251 T HN 0.386 nan 8.240 nan 0.000 0.445 252 E N 0.358 120.496 120.200 -0.104 0.000 1.998 252 E HA -0.126 4.222 4.350 -0.002 0.000 0.196 252 E C 2.301 178.802 176.600 -0.164 0.000 1.003 252 E CA 1.058 57.395 56.400 -0.105 0.000 0.829 252 E CB -0.323 29.354 29.700 -0.038 0.000 0.777 252 E HN 0.202 nan 8.360 nan 0.000 0.460 253 L N 0.899 122.015 121.223 -0.179 0.000 2.123 253 L HA -0.231 4.107 4.340 -0.002 0.000 0.217 253 L C 2.533 179.148 176.870 -0.426 0.000 1.081 253 L CA 1.370 56.052 54.840 -0.264 0.000 0.772 253 L CB -1.008 40.883 42.059 -0.280 0.000 0.890 253 L HN 0.103 nan 8.230 nan 0.000 0.437 254 V N -0.829 118.749 119.914 -0.560 0.000 2.244 254 V HA -0.299 3.819 4.120 -0.002 0.000 0.244 254 V C 2.423 178.301 176.094 -0.361 0.000 1.042 254 V CA 1.891 63.837 62.300 -0.589 0.000 1.006 254 V CB -0.201 31.294 31.823 -0.546 0.000 0.641 254 V HN 0.617 nan 8.190 nan 0.000 0.446 255 Q N -0.289 119.433 119.800 -0.130 0.000 2.234 255 Q HA -0.270 4.069 4.340 -0.002 0.000 0.206 255 Q C 2.096 178.118 176.000 0.037 0.000 0.980 255 Q CA 1.761 57.616 55.803 0.086 0.000 0.869 255 Q CB -0.335 28.433 28.738 0.050 0.000 0.912 255 Q HN 0.843 nan 8.270 nan 0.000 0.436 256 E N 1.484 121.633 120.200 -0.084 0.000 2.023 256 E HA -0.222 4.126 4.350 -0.002 0.000 0.196 256 E C 1.991 178.551 176.600 -0.068 0.000 1.003 256 E CA 1.276 57.638 56.400 -0.062 0.000 0.809 256 E CB -0.231 29.417 29.700 -0.088 0.000 0.755 256 E HN 0.248 nan 8.360 nan 0.000 0.449 257 A N 0.217 122.926 122.820 -0.186 0.000 2.042 257 A HA -0.184 4.135 4.320 -0.002 0.000 0.222 257 A C 1.917 179.449 177.584 -0.086 0.000 1.167 257 A CA 1.578 53.496 52.037 -0.199 0.000 0.649 257 A CB -0.809 17.967 19.000 -0.373 0.000 0.809 257 A HN 0.400 nan 8.150 nan 0.000 0.457 258 F N -1.067 118.848 119.950 -0.058 0.000 2.234 258 F HA 0.283 4.809 4.527 -0.002 0.000 0.296 258 F C 1.995 177.783 175.800 -0.020 0.000 1.089 258 F CA 0.483 58.463 58.000 -0.033 0.000 1.343 258 F CB -0.757 38.227 39.000 -0.027 0.000 1.040 258 F HN 0.416 nan 8.300 nan 0.000 0.498 259 G N -0.411 108.491 108.800 0.169 0.000 2.255 259 G HA2 0.061 4.019 3.960 -0.002 0.000 0.239 259 G HA3 0.061 4.019 3.960 -0.002 0.000 0.239 259 G C 1.172 176.117 174.900 0.075 0.000 1.083 259 G CA 0.282 45.436 45.100 0.090 0.000 0.826 259 G HN 1.092 nan 8.290 nan 0.000 0.493 260 G N -0.564 108.286 108.800 0.083 0.000 2.216 260 G HA2 -0.379 3.579 3.960 -0.002 0.000 0.269 260 G HA3 -0.379 3.579 3.960 -0.002 0.000 0.269 260 G C 0.787 175.704 174.900 0.028 0.000 0.981 260 G CA 1.151 46.281 45.100 0.051 0.000 0.658 260 G HN 1.267 nan 8.290 nan 0.000 0.539 261 R N 0.495 121.008 120.500 0.021 0.000 4.071 261 R HA 0.485 4.824 4.340 -0.002 0.000 0.220 261 R C 0.630 176.839 176.300 -0.152 0.000 1.614 261 R CA 0.460 56.537 56.100 -0.038 0.000 1.505 261 R CB -0.651 29.637 30.300 -0.021 0.000 1.384 261 R HN 0.803 nan 8.270 nan 0.000 0.758 262 C N -1.808 117.404 119.300 -0.146 0.000 3.263 262 C HA 0.398 4.856 4.460 -0.002 0.000 0.369 262 C C -1.539 173.394 174.990 -0.096 0.000 1.634 262 C CA -1.077 57.787 59.018 -0.256 0.000 1.143 262 C CB 1.826 29.195 27.740 -0.618 0.000 1.910 262 C HN 0.544 nan 8.230 nan 0.000 0.425 263 Q N 0.341 120.097 119.800 -0.073 0.000 2.589 263 Q HA 0.419 4.758 4.340 -0.002 0.000 0.245 263 Q C -1.161 174.895 176.000 0.095 0.000 0.931 263 Q CA 0.101 55.921 55.803 0.029 0.000 0.730 263 Q CB 1.034 29.785 28.738 0.023 0.000 1.315 263 Q HN 0.817 nan 8.270 nan 0.000 0.469 264 H N 0.639 119.743 119.070 0.055 0.000 2.481 264 H HA 0.702 5.256 4.556 -0.002 0.000 0.339 264 H C -0.942 174.440 175.328 0.090 0.000 1.131 264 H CA -0.087 56.023 56.048 0.103 0.000 1.301 264 H CB 0.969 30.812 29.762 0.135 0.000 1.476 264 H HN 0.501 nan 8.280 nan 0.000 0.529 265 S N 3.658 119.127 115.700 -0.385 0.000 2.563 265 S HA 0.287 4.755 4.470 -0.002 0.000 0.279 265 S C -1.421 172.970 174.600 -0.348 0.000 1.155 265 S CA -0.886 57.224 58.200 -0.151 0.000 0.928 265 S CB 0.751 63.949 63.200 -0.003 0.000 1.107 265 S HN 0.681 nan 8.310 nan 0.000 0.462 266 V N 3.617 123.405 119.914 -0.210 0.000 2.495 266 V HA 0.760 4.878 4.120 -0.002 0.000 0.298 266 V C -1.343 174.659 176.094 -0.153 0.000 1.031 266 V CA -0.719 61.381 62.300 -0.333 0.000 0.871 266 V CB 0.949 32.438 31.823 -0.555 0.000 0.988 266 V HN 0.782 nan 8.190 nan 0.000 0.432 267 L N 5.968 127.083 121.223 -0.180 0.000 2.379 267 L HA 0.692 5.031 4.340 -0.002 0.000 0.269 267 L C 1.565 178.377 176.870 -0.097 0.000 1.084 267 L CA 0.955 55.720 54.840 -0.125 0.000 0.802 267 L CB 1.102 43.005 42.059 -0.260 0.000 1.175 267 L HN 0.706 nan 8.230 nan 0.000 0.448 268 G N -0.291 108.522 108.800 0.022 0.000 2.464 268 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.214 268 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.214 268 G C 0.758 175.524 174.900 -0.223 0.000 1.218 268 G CA 0.758 45.907 45.100 0.082 0.000 0.794 268 G HN 0.678 nan 8.290 nan 0.000 0.542 269 D N -2.122 118.069 120.400 -0.348 0.000 2.680 269 D HA 0.233 4.871 4.640 -0.002 0.000 0.295 269 D C 0.710 176.218 176.300 -1.319 0.000 1.097 269 D CA 0.116 53.693 54.000 -0.706 0.000 0.952 269 D CB 0.899 41.450 40.800 -0.415 0.000 1.491 269 D HN 0.309 nan 8.370 nan 0.000 0.486 270 F N -0.292 119.433 119.950 -0.376 0.000 3.206 270 F HA 0.166 4.692 4.527 -0.002 0.000 0.360 270 F C 0.189 175.774 175.800 -0.359 0.000 1.233 270 F CA -0.430 57.245 58.000 -0.543 0.000 0.936 270 F CB 1.209 39.932 39.000 -0.461 0.000 1.571 270 F HN -0.401 nan 8.300 nan 0.000 0.499 271 K N 0.742 121.073 120.400 -0.114 0.000 2.352 271 K HA 0.547 4.865 4.320 -0.002 0.000 0.240 271 K C -2.866 173.720 176.600 -0.022 0.000 1.017 271 K CA -2.087 54.166 56.287 -0.056 0.000 0.851 271 K CB 0.654 33.114 32.500 -0.066 0.000 1.261 271 K HN -0.319 nan 8.250 nan 0.000 0.451 272 P HA -0.000 nan 4.420 nan 0.000 0.263 272 P C -1.062 176.280 177.300 0.071 0.000 1.195 272 P CA 0.230 63.352 63.100 0.036 0.000 0.762 272 P CB -0.072 31.639 31.700 0.019 0.000 0.799 273 Y N 4.254 124.551 120.300 -0.005 0.000 2.331 273 Y HA 0.543 5.092 4.550 -0.002 0.000 0.338 273 Y C -0.086 175.831 175.900 0.028 0.000 0.976 273 Y CA -0.918 57.200 58.100 0.031 0.000 1.137 273 Y CB 1.075 39.576 38.460 0.069 0.000 1.172 273 Y HN 0.218 nan 8.280 nan 0.000 0.478 274 R N 7.009 127.124 120.500 -0.641 0.000 2.562 274 R HA 0.486 4.825 4.340 -0.002 0.000 0.298 274 R C -2.783 173.110 176.300 -0.679 0.000 0.961 274 R CA -2.299 53.521 56.100 -0.467 0.000 0.881 274 R CB 1.454 31.628 30.300 -0.211 0.000 1.159 274 R HN 0.492 nan 8.270 nan 0.000 0.450 275 P HA 0.027 nan 4.420 nan 0.000 0.265 275 P C 0.514 177.738 177.300 -0.126 0.000 1.187 275 P CA 0.967 63.971 63.100 -0.161 0.000 0.766 275 P CB 0.758 32.457 31.700 -0.002 0.000 0.820 276 G N 1.443 110.209 108.800 -0.056 0.000 2.320 276 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.242 276 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.242 276 G C 0.322 175.199 174.900 -0.039 0.000 1.033 276 G CA 0.280 45.364 45.100 -0.025 0.000 0.620 276 G HN 0.830 nan 8.290 nan 0.000 0.517 277 Q N 1.090 120.826 119.800 -0.107 0.000 2.436 277 Q HA 0.363 4.702 4.340 -0.002 0.000 0.326 277 Q C 1.650 177.653 176.000 0.006 0.000 1.079 277 Q CA 1.020 56.781 55.803 -0.071 0.000 1.049 277 Q CB 0.682 29.337 28.738 -0.138 0.000 1.047 277 Q HN 1.310 nan 8.270 nan 0.000 0.386 278 A N 4.763 127.600 122.820 0.029 0.000 2.009 278 A HA -0.244 4.075 4.320 -0.002 0.000 0.222 278 A C 0.708 178.334 177.584 0.070 0.000 1.175 278 A CA 1.329 53.395 52.037 0.048 0.000 0.651 278 A CB -0.685 18.344 19.000 0.048 0.000 0.815 278 A HN 0.867 nan 8.150 nan 0.000 0.459 279 Y N -0.170 120.122 120.300 -0.013 0.000 2.465 279 Y HA 0.355 4.904 4.550 -0.002 0.000 0.331 279 Y C 0.095 175.997 175.900 0.003 0.000 1.102 279 Y CA -0.107 57.984 58.100 -0.016 0.000 1.358 279 Y CB 0.665 39.110 38.460 -0.024 0.000 1.213 279 Y HN -0.077 nan 8.280 nan 0.000 0.525 280 V N 10.438 129.913 119.914 -0.731 0.000 2.339 280 V HA 0.220 4.339 4.120 -0.002 0.000 0.261 280 V C -1.895 173.691 176.094 -0.847 0.000 1.058 280 V CA -1.920 60.031 62.300 -0.581 0.000 0.897 280 V CB 0.272 31.765 31.823 -0.550 0.000 1.052 280 V HN 0.747 nan 8.190 nan 0.000 0.480 281 P HA 0.136 nan 4.420 nan 0.000 0.274 281 P C 0.457 177.434 177.300 -0.539 0.000 1.264 281 P CA -0.150 62.749 63.100 -0.335 0.000 0.795 281 P CB 0.746 32.308 31.700 -0.231 0.000 1.064 282 C N -2.045 116.979 119.300 -0.459 0.000 3.480 282 C HA 0.356 4.815 4.460 -0.002 0.000 0.480 282 C C -0.527 174.091 174.990 -0.620 0.000 1.410 282 C CA 0.056 58.796 59.018 -0.463 0.000 2.172 282 C CB -0.607 27.038 27.740 -0.158 0.000 3.162 282 C HN 0.421 nan 8.230 nan 0.000 0.635 283 Y N 0.636 120.562 120.300 -0.623 0.000 2.333 283 Y HA 0.494 5.043 4.550 -0.002 0.000 0.324 283 Y C -0.372 175.185 175.900 -0.573 0.000 1.033 283 Y CA -0.823 56.966 58.100 -0.519 0.000 1.224 283 Y CB 0.437 38.629 38.460 -0.447 0.000 1.120 283 Y HN 0.092 nan 8.280 nan 0.000 0.457 284 F N 4.509 124.346 119.950 -0.188 0.000 2.438 284 F HA 0.377 4.902 4.527 -0.002 0.000 0.356 284 F C 0.374 175.947 175.800 -0.379 0.000 1.099 284 F CA -0.349 57.429 58.000 -0.370 0.000 1.185 284 F CB 0.612 39.388 39.000 -0.373 0.000 1.115 284 F HN 0.228 nan 8.300 nan 0.000 0.526 285 I N 4.651 125.093 120.570 -0.213 0.000 2.359 285 I HA 0.192 4.361 4.170 -0.002 0.000 0.284 285 I C -0.341 175.674 176.117 -0.171 0.000 1.018 285 I CA -0.528 60.688 61.300 -0.140 0.000 1.173 285 I CB 0.617 38.481 38.000 -0.228 0.000 1.326 285 I HN 0.549 nan 8.210 nan 0.000 0.462 286 H N 5.601 124.645 119.070 -0.044 0.000 2.552 286 H HA 0.330 4.885 4.556 -0.002 0.000 0.311 286 H C -0.388 174.913 175.328 -0.045 0.000 1.071 286 H CA -0.418 55.576 56.048 -0.091 0.000 1.307 286 H CB 2.845 32.640 29.762 0.055 0.000 1.416 286 H HN 0.384 nan 8.280 nan 0.000 0.464 287 V N 6.126 126.023 119.914 -0.029 0.000 2.459 287 V HA 0.345 4.464 4.120 -0.002 0.000 0.295 287 V C -1.116 174.983 176.094 0.009 0.000 1.029 287 V CA -0.672 61.654 62.300 0.044 0.000 0.874 287 V CB 1.195 33.076 31.823 0.097 0.000 0.985 287 V HN 0.524 nan 8.190 nan 0.000 0.438 288 L N 5.909 127.187 121.223 0.091 0.000 2.343 288 L HA 0.558 4.897 4.340 -0.002 0.000 0.278 288 L C -0.274 176.559 176.870 -0.061 0.000 0.996 288 L CA -0.639 54.268 54.840 0.111 0.000 0.831 288 L CB 1.472 43.864 42.059 0.555 0.000 1.232 288 L HN 0.787 nan 8.230 nan 0.000 0.413 289 K N 3.417 123.748 120.400 -0.114 0.000 2.180 289 K HA 0.099 4.418 4.320 -0.002 0.000 0.250 289 K C 0.315 176.763 176.600 -0.252 0.000 1.135 289 K CA -0.521 55.686 56.287 -0.134 0.000 1.037 289 K CB 0.118 32.600 32.500 -0.030 0.000 1.624 289 K HN 0.433 nan 8.250 nan 0.000 0.382 290 K N 2.333 122.487 120.400 -0.409 0.000 2.255 290 K HA -0.043 4.275 4.320 -0.002 0.000 0.269 290 K C -0.759 175.675 176.600 -0.276 0.000 1.158 290 K CA 0.564 56.492 56.287 -0.599 0.000 1.155 290 K CB -0.302 31.910 32.500 -0.481 0.000 0.889 290 K HN 0.401 nan 8.250 nan 0.000 0.440 291 T N 2.084 116.502 114.554 -0.228 0.000 3.471 291 T HA 0.573 4.922 4.350 -0.002 0.000 0.355 291 T C 0.345 174.994 174.700 -0.085 0.000 1.775 291 T CA -0.367 61.666 62.100 -0.112 0.000 1.305 291 T CB 0.633 69.458 68.868 -0.072 0.000 1.171 291 T HN 0.678 nan 8.240 nan 0.000 0.776 292 G N 0.000 108.756 108.800 -0.073 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 292 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925