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 2zfo_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcTSLNRLLV KRQWAEAYGE GTNRELLGNR IWEDLFANMP DARGLFSRVN DATA SEQUENCE GNDIDSSEFQ AHSLRVLGGL DMCVASLDDV PVLNALLARL NSQHDSRGIP DATA SEQUENCE AAGYPAFVAS AISAVRATVG ARSFDNDAWN ScMNQIVSGI SG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.269 176.300 -0.051 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 2 c N 3.624 122.184 118.600 -0.066 0.000 3.112 2 c HA -0.126 4.443 4.570 -0.002 0.000 0.265 2 c C 1.150 175.189 174.090 -0.086 0.000 1.283 2 c CA 1.023 57.297 56.329 -0.092 0.000 2.378 2 c CB -2.851 39.601 42.510 -0.098 0.000 1.500 2 c HN 0.484 nan 8.230 nan 0.000 0.483 3 T N 1.008 115.515 114.554 -0.079 0.000 2.726 3 T HA 0.359 4.708 4.350 -0.002 0.000 0.294 3 T C 1.362 176.018 174.700 -0.074 0.000 1.013 3 T CA 0.427 62.487 62.100 -0.067 0.000 0.996 3 T CB 1.033 69.867 68.868 -0.057 0.000 1.016 3 T HN 0.714 nan 8.240 nan 0.000 0.529 4 S N 0.294 115.959 115.700 -0.058 0.000 2.399 4 S HA -0.012 4.457 4.470 -0.002 0.000 0.231 4 S C 1.977 176.540 174.600 -0.062 0.000 1.022 4 S CA 0.849 59.014 58.200 -0.058 0.000 0.983 4 S CB -0.641 62.533 63.200 -0.043 0.000 0.803 4 S HN 0.583 nan 8.310 nan 0.000 0.480 5 L N 1.428 122.616 121.223 -0.059 0.000 2.072 5 L HA -0.077 4.262 4.340 -0.002 0.000 0.205 5 L C 2.189 179.009 176.870 -0.084 0.000 1.079 5 L CA 0.790 55.595 54.840 -0.059 0.000 0.752 5 L CB -0.732 41.299 42.059 -0.047 0.000 0.906 5 L HN 0.230 nan 8.230 nan 0.000 0.436 6 N N 0.683 119.322 118.700 -0.103 0.000 2.104 6 N HA -0.175 4.564 4.740 -0.002 0.000 0.190 6 N C 1.924 177.314 175.510 -0.198 0.000 1.024 6 N CA 1.316 54.274 53.050 -0.153 0.000 0.853 6 N CB -0.251 38.144 38.487 -0.154 0.000 1.008 6 N HN 0.279 nan 8.380 nan 0.000 0.424 7 R N 0.430 120.832 120.500 -0.164 0.000 2.091 7 R HA 0.004 4.343 4.340 -0.002 0.000 0.238 7 R C 2.266 178.477 176.300 -0.147 0.000 1.136 7 R CA 0.850 56.846 56.100 -0.173 0.000 0.959 7 R CB -0.380 29.844 30.300 -0.126 0.000 0.856 7 R HN 0.228 nan 8.270 nan 0.000 0.437 8 L N 0.278 121.440 121.223 -0.102 0.000 2.093 8 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 8 L C 2.347 179.181 176.870 -0.059 0.000 1.085 8 L CA 0.532 55.334 54.840 -0.063 0.000 0.755 8 L CB -0.416 41.618 42.059 -0.041 0.000 0.904 8 L HN 0.204 nan 8.230 nan 0.000 0.435 9 L N -0.452 120.717 121.223 -0.089 0.000 2.027 9 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 9 L C 2.359 179.177 176.870 -0.086 0.000 1.074 9 L CA 1.675 56.474 54.840 -0.068 0.000 0.745 9 L CB -0.485 41.517 42.059 -0.095 0.000 0.898 9 L HN -0.099 nan 8.230 nan 0.000 0.433 10 V N -0.104 119.637 119.914 -0.288 0.000 2.295 10 V HA -0.313 3.806 4.120 -0.002 0.000 0.246 10 V C 2.645 178.656 176.094 -0.138 0.000 1.049 10 V CA 2.134 64.107 62.300 -0.545 0.000 1.024 10 V CB -0.642 30.619 31.823 -0.936 0.000 0.648 10 V HN 0.463 nan 8.190 nan 0.000 0.447 11 K N -0.335 120.016 120.400 -0.081 0.000 2.032 11 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 11 K C 2.413 179.121 176.600 0.181 0.000 1.048 11 K CA 1.887 58.214 56.287 0.067 0.000 0.927 11 K CB -0.288 32.223 32.500 0.020 0.000 0.712 11 K HN 0.304 nan 8.250 nan 0.000 0.441 12 R N 1.179 121.753 120.500 0.123 0.000 2.070 12 R HA -0.170 4.169 4.340 -0.002 0.000 0.233 12 R C 2.188 178.613 176.300 0.208 0.000 1.137 12 R CA 1.761 57.945 56.100 0.140 0.000 0.945 12 R CB -0.018 30.338 30.300 0.092 0.000 0.845 12 R HN 0.281 nan 8.270 nan 0.000 0.430 13 Q N -0.599 119.377 119.800 0.293 0.000 2.167 13 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 13 Q C 1.858 178.131 176.000 0.456 0.000 0.970 13 Q CA 1.309 57.345 55.803 0.389 0.000 0.855 13 Q CB -0.257 28.821 28.738 0.566 0.000 0.911 13 Q HN 0.570 nan 8.270 nan 0.000 0.438 14 W N 1.221 122.780 121.300 0.432 0.000 2.355 14 W HA -0.176 4.484 4.660 -0.000 0.000 0.309 14 W C 1.872 178.543 176.519 0.254 0.000 1.206 14 W CA 1.672 59.250 57.345 0.389 0.000 1.284 14 W CB -0.176 29.477 29.460 0.321 0.000 1.145 14 W HN 0.114 nan 8.180 nan 0.000 0.502 15 A N 0.637 123.568 122.820 0.184 0.000 1.933 15 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 15 A C 1.998 179.566 177.584 -0.027 0.000 1.175 15 A CA 1.965 54.041 52.037 0.065 0.000 0.628 15 A CB -1.074 18.029 19.000 0.172 0.000 0.814 15 A HN 0.565 nan 8.150 nan 0.000 0.444 16 E N -0.130 120.082 120.200 0.020 0.000 2.047 16 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 16 E C 2.116 178.672 176.600 -0.074 0.000 0.987 16 E CA 1.044 57.441 56.400 -0.005 0.000 0.799 16 E CB -0.241 29.486 29.700 0.045 0.000 0.752 16 E HN 0.526 nan 8.360 nan 0.000 0.449 17 A N 0.233 122.986 122.820 -0.111 0.000 1.897 17 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 17 A C 2.050 179.476 177.584 -0.264 0.000 1.181 17 A CA 1.218 53.145 52.037 -0.182 0.000 0.620 17 A CB -0.885 18.003 19.000 -0.185 0.000 0.821 17 A HN 0.598 nan 8.150 nan 0.000 0.443 18 Y N 0.071 119.969 120.300 -0.671 0.000 2.163 18 Y HA 0.223 4.772 4.550 -0.001 0.000 0.288 18 Y C 1.599 177.297 175.900 -0.338 0.000 1.136 18 Y CA 0.897 58.580 58.100 -0.695 0.000 1.147 18 Y CB -0.284 37.462 38.460 -1.190 0.000 0.987 18 Y HN 0.611 nan 8.280 nan 0.000 0.509 19 G N 0.852 109.502 108.800 -0.249 0.000 2.569 19 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.259 19 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.259 19 G C -0.781 173.920 174.900 -0.332 0.000 1.263 19 G CA 0.225 45.183 45.100 -0.236 0.000 0.928 19 G HN 0.499 nan 8.290 nan 0.000 0.572 20 E N -0.063 119.996 120.200 -0.235 0.000 2.299 20 E HA 0.549 4.898 4.350 -0.002 0.000 0.265 20 E C 0.862 177.354 176.600 -0.180 0.000 0.911 20 E CA -0.489 55.786 56.400 -0.208 0.000 0.789 20 E CB 1.544 31.173 29.700 -0.117 0.000 1.246 20 E HN 1.988 nan 8.360 nan 0.000 0.427 21 G N 1.014 109.723 108.800 -0.151 0.000 2.614 21 G HA2 -0.442 3.517 3.960 -0.002 0.000 0.303 21 G HA3 -0.442 3.517 3.960 -0.002 0.000 0.303 21 G C 1.055 175.892 174.900 -0.105 0.000 1.270 21 G CA 0.967 46.005 45.100 -0.104 0.000 0.988 21 G HN 0.750 nan 8.290 nan 0.000 0.551 22 T N -1.016 113.496 114.554 -0.070 0.000 3.051 22 T HA -0.064 4.285 4.350 -0.002 0.000 0.269 22 T C 1.866 176.528 174.700 -0.064 0.000 1.127 22 T CA 1.738 63.806 62.100 -0.052 0.000 1.107 22 T CB -0.238 68.613 68.868 -0.029 0.000 0.898 22 T HN 0.484 nan 8.240 nan 0.000 0.517 23 N N 1.701 120.344 118.700 -0.095 0.000 2.364 23 N HA 0.001 4.740 4.740 -0.002 0.000 0.183 23 N C 1.949 177.387 175.510 -0.120 0.000 1.022 23 N CA 0.704 53.693 53.050 -0.102 0.000 0.883 23 N CB -0.286 38.129 38.487 -0.119 0.000 0.965 23 N HN 0.580 nan 8.380 nan 0.000 0.438 24 R N 0.898 121.297 120.500 -0.168 0.000 2.115 24 R HA -0.018 4.321 4.340 -0.002 0.000 0.230 24 R C 1.669 177.976 176.300 0.012 0.000 1.111 24 R CA 0.863 56.876 56.100 -0.145 0.000 0.976 24 R CB -0.061 30.063 30.300 -0.294 0.000 0.870 24 R HN 0.430 nan 8.270 nan 0.000 0.445 25 E N 0.693 120.898 120.200 0.008 0.000 2.152 25 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 25 E C 1.982 178.614 176.600 0.053 0.000 0.983 25 E CA 0.694 57.130 56.400 0.061 0.000 0.818 25 E CB 0.005 29.736 29.700 0.052 0.000 0.758 25 E HN 0.301 nan 8.360 nan 0.000 0.467 26 L N 0.479 121.706 121.223 0.006 0.000 2.046 26 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 26 L C 2.532 179.389 176.870 -0.021 0.000 1.077 26 L CA 0.608 55.442 54.840 -0.010 0.000 0.747 26 L CB -0.350 41.686 42.059 -0.038 0.000 0.896 26 L HN 0.193 nan 8.230 nan 0.000 0.432 27 L N 0.214 121.418 121.223 -0.032 0.000 2.056 27 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 27 L C 2.398 179.247 176.870 -0.035 0.000 1.078 27 L CA 2.040 56.845 54.840 -0.058 0.000 0.749 27 L CB -1.017 40.997 42.059 -0.076 0.000 0.901 27 L HN 0.130 nan 8.230 nan 0.000 0.433 28 G N -0.739 108.096 108.800 0.059 0.000 2.446 28 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.217 28 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.217 28 G C 1.421 176.412 174.900 0.153 0.000 1.168 28 G CA 0.939 46.114 45.100 0.124 0.000 0.771 28 G HN 0.450 nan 8.290 nan 0.000 0.551 29 N N 0.564 119.363 118.700 0.164 0.000 2.120 29 N HA -0.059 4.680 4.740 -0.002 0.000 0.188 29 N C 2.298 177.822 175.510 0.024 0.000 1.024 29 N CA 0.779 53.919 53.050 0.151 0.000 0.852 29 N CB -0.374 38.173 38.487 0.100 0.000 1.003 29 N HN 0.334 nan 8.380 nan 0.000 0.424 30 R N 0.346 120.816 120.500 -0.049 0.000 2.105 30 R HA 0.001 4.340 4.340 -0.002 0.000 0.239 30 R C 2.178 178.360 176.300 -0.196 0.000 1.135 30 R CA 0.923 56.956 56.100 -0.112 0.000 0.967 30 R CB -0.312 29.907 30.300 -0.135 0.000 0.861 30 R HN 0.280 nan 8.270 nan 0.000 0.442 31 I N -1.069 119.320 120.570 -0.301 0.000 2.163 31 I HA -0.258 3.911 4.170 -0.002 0.000 0.240 31 I C 1.876 177.644 176.117 -0.581 0.000 1.081 31 I CA 1.429 62.405 61.300 -0.539 0.000 1.353 31 I CB -0.304 37.214 38.000 -0.804 0.000 1.054 31 I HN 0.253 nan 8.210 nan 0.000 0.407 32 W N 1.308 122.450 121.300 -0.263 0.000 2.388 32 W HA -0.106 4.553 4.660 -0.002 0.000 0.294 32 W C 2.517 178.704 176.519 -0.553 0.000 1.212 32 W CA 0.509 57.527 57.345 -0.545 0.000 1.271 32 W CB -0.357 28.839 29.460 -0.440 0.000 1.126 32 W HN 0.072 nan 8.180 nan 0.000 0.535 33 E N 0.287 120.443 120.200 -0.074 0.000 2.077 33 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 33 E C 1.480 178.061 176.600 -0.031 0.000 0.989 33 E CA 1.740 58.128 56.400 -0.020 0.000 0.800 33 E CB -0.311 29.388 29.700 -0.002 0.000 0.746 33 E HN 0.254 nan 8.360 nan 0.000 0.452 34 D N 0.328 120.670 120.400 -0.096 0.000 2.084 34 D HA -0.169 4.470 4.640 -0.002 0.000 0.194 34 D C 1.943 178.215 176.300 -0.046 0.000 0.990 34 D CA 0.650 54.600 54.000 -0.083 0.000 0.826 34 D CB -0.002 40.713 40.800 -0.141 0.000 0.971 34 D HN 0.018 nan 8.370 nan 0.000 0.453 35 L N -0.250 120.906 121.223 -0.112 0.000 2.012 35 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 35 L C 2.048 179.064 176.870 0.245 0.000 1.073 35 L CA 1.727 56.571 54.840 0.008 0.000 0.748 35 L CB -0.817 41.209 42.059 -0.055 0.000 0.891 35 L HN 0.212 nan 8.230 nan 0.000 0.431 36 F N -1.002 119.037 119.950 0.148 0.000 2.293 36 F HA -0.143 4.383 4.527 -0.001 0.000 0.300 36 F C 2.389 178.232 175.800 0.072 0.000 1.086 36 F CA 0.182 58.258 58.000 0.126 0.000 1.375 36 F CB -0.406 38.657 39.000 0.104 0.000 1.045 36 F HN 0.277 nan 8.300 nan 0.000 0.516 37 A N 0.612 123.568 122.820 0.227 0.000 1.897 37 A HA -0.154 4.165 4.320 -0.002 0.000 0.215 37 A C 1.876 179.523 177.584 0.106 0.000 1.181 37 A CA 1.538 53.652 52.037 0.128 0.000 0.620 37 A CB -0.555 18.489 19.000 0.072 0.000 0.821 37 A HN 0.256 nan 8.150 nan 0.000 0.443 38 N N -1.280 117.483 118.700 0.105 0.000 2.300 38 N HA 0.023 4.762 4.740 -0.002 0.000 0.179 38 N C 0.702 176.276 175.510 0.106 0.000 1.016 38 N CA 1.010 54.111 53.050 0.085 0.000 0.876 38 N CB -0.047 38.478 38.487 0.063 0.000 0.979 38 N HN 0.556 nan 8.380 nan 0.000 0.432 39 M N 0.847 120.543 119.600 0.159 0.000 2.126 39 M HA 0.282 4.761 4.480 -0.002 0.000 0.217 39 M C -2.253 174.156 176.300 0.182 0.000 0.873 39 M CA -1.756 53.642 55.300 0.163 0.000 0.707 39 M CB 1.624 34.338 32.600 0.191 0.000 1.515 39 M HN -0.207 nan 8.290 nan 0.000 0.369 40 P HA -0.189 nan 4.420 nan 0.000 0.216 40 P C 0.422 177.731 177.300 0.014 0.000 1.154 40 P CA 1.500 64.639 63.100 0.064 0.000 0.865 40 P CB 0.169 31.892 31.700 0.038 0.000 0.789 41 D N -1.212 119.209 120.400 0.034 0.000 2.263 41 D HA -0.094 4.545 4.640 -0.002 0.000 0.208 41 D C 1.923 178.236 176.300 0.021 0.000 0.971 41 D CA 1.193 55.200 54.000 0.011 0.000 0.867 41 D CB -0.623 40.191 40.800 0.023 0.000 0.929 41 D HN 0.095 nan 8.370 nan 0.000 0.492 42 A N 0.708 123.594 122.820 0.110 0.000 1.972 42 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 42 A C 2.159 179.840 177.584 0.161 0.000 1.169 42 A CA 1.349 53.532 52.037 0.243 0.000 0.635 42 A CB -0.474 18.841 19.000 0.525 0.000 0.810 42 A HN 0.141 nan 8.150 nan 0.000 0.446 43 R N -0.467 119.851 120.500 -0.304 0.000 2.103 43 R HA -0.162 4.177 4.340 -0.002 0.000 0.242 43 R C 2.224 178.409 176.300 -0.193 0.000 1.142 43 R CA 1.702 57.359 56.100 -0.739 0.000 0.960 43 R CB -0.771 28.959 30.300 -0.950 0.000 0.858 43 R HN 0.467 nan 8.270 nan 0.000 0.439 44 G N 0.945 109.655 108.800 -0.149 0.000 2.462 44 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 44 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 44 G C 1.420 176.240 174.900 -0.133 0.000 1.121 44 G CA 0.623 45.657 45.100 -0.110 0.000 0.758 44 G HN 0.284 nan 8.290 nan 0.000 0.559 45 L N -0.874 120.224 121.223 -0.209 0.000 2.353 45 L HA 0.054 4.393 4.340 -0.002 0.000 0.220 45 L C 1.394 177.871 176.870 -0.654 0.000 1.133 45 L CA 0.534 55.099 54.840 -0.458 0.000 0.798 45 L CB -0.174 41.489 42.059 -0.659 0.000 0.922 45 L HN 0.196 nan 8.230 nan 0.000 0.445 46 F N -1.650 118.263 119.950 -0.061 0.000 2.684 46 F HA 0.090 4.616 4.527 -0.001 0.000 0.298 46 F C 2.162 177.910 175.800 -0.088 0.000 1.120 46 F CA 0.041 57.985 58.000 -0.093 0.000 1.332 46 F CB -0.347 38.650 39.000 -0.004 0.000 0.986 46 F HN 0.008 nan 8.300 nan 0.000 0.524 47 S N 0.148 115.846 115.700 -0.004 0.000 2.400 47 S HA -0.252 4.217 4.470 -0.002 0.000 0.232 47 S C 1.981 176.579 174.600 -0.003 0.000 1.025 47 S CA 1.031 59.224 58.200 -0.012 0.000 0.993 47 S CB -0.245 62.929 63.200 -0.042 0.000 0.808 47 S HN 0.307 nan 8.310 nan 0.000 0.478 48 R N 1.247 121.735 120.500 -0.020 0.000 2.280 48 R HA 0.167 4.505 4.340 -0.002 0.000 0.207 48 R C 1.441 177.739 176.300 -0.002 0.000 1.043 48 R CA 0.892 56.981 56.100 -0.018 0.000 1.006 48 R CB -0.479 29.799 30.300 -0.036 0.000 0.885 48 R HN 0.624 nan 8.270 nan 0.000 0.467 49 V N -2.700 117.223 119.914 0.014 0.000 2.988 49 V HA 0.333 4.452 4.120 -0.002 0.000 0.356 49 V C 0.038 176.220 176.094 0.148 0.000 1.380 49 V CA -0.754 61.562 62.300 0.028 0.000 1.184 49 V CB -0.274 31.478 31.823 -0.118 0.000 1.204 49 V HN 0.299 nan 8.190 nan 0.000 0.530 50 N N 1.754 120.520 118.700 0.109 0.000 2.727 50 N HA -0.177 4.562 4.740 -0.002 0.000 0.251 50 N C 1.211 176.781 175.510 0.099 0.000 1.040 50 N CA 0.958 54.065 53.050 0.094 0.000 0.712 50 N CB -1.100 37.441 38.487 0.090 0.000 0.912 50 N HN 0.810 nan 8.380 nan 0.000 0.545 51 G N 0.061 108.915 108.800 0.090 0.000 2.498 51 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 51 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 51 G C 1.361 176.092 174.900 -0.283 0.000 1.119 51 G CA 0.634 45.666 45.100 -0.114 0.000 0.766 51 G HN 0.491 nan 8.290 nan 0.000 0.552 52 N N 0.499 119.104 118.700 -0.159 0.000 2.512 52 N HA -0.017 4.722 4.740 -0.002 0.000 0.183 52 N C -0.151 175.278 175.510 -0.134 0.000 1.073 52 N CA 0.703 53.665 53.050 -0.147 0.000 0.911 52 N CB 0.287 38.720 38.487 -0.089 0.000 0.964 52 N HN 0.261 nan 8.380 nan 0.000 0.447 53 D N 0.222 120.535 120.400 -0.146 0.000 2.363 53 D HA 0.100 4.739 4.640 -0.002 0.000 0.258 53 D C 1.159 177.366 176.300 -0.155 0.000 1.259 53 D CA -0.419 53.518 54.000 -0.105 0.000 0.921 53 D CB 0.209 40.989 40.800 -0.034 0.000 1.201 53 D HN 0.104 nan 8.370 nan 0.000 0.524 54 I N -0.886 119.508 120.570 -0.292 0.000 2.850 54 I HA -0.017 4.152 4.170 -0.002 0.000 0.266 54 I C 0.381 176.533 176.117 0.059 0.000 1.257 54 I CA 0.881 61.940 61.300 -0.402 0.000 1.465 54 I CB 0.230 37.954 38.000 -0.460 0.000 1.091 54 I HN -0.031 nan 8.210 nan 0.000 0.467 55 D N 1.600 122.024 120.400 0.039 0.000 2.350 55 D HA 0.037 4.676 4.640 -0.002 0.000 0.213 55 D C 1.235 177.588 176.300 0.088 0.000 1.031 55 D CA 0.555 54.601 54.000 0.077 0.000 0.861 55 D CB 0.178 41.003 40.800 0.042 0.000 0.926 55 D HN 0.549 nan 8.370 nan 0.000 0.520 56 S N -0.271 115.486 115.700 0.095 0.000 2.584 56 S HA 0.110 4.579 4.470 -0.002 0.000 0.270 56 S C 1.494 176.160 174.600 0.109 0.000 1.346 56 S CA -0.481 57.773 58.200 0.089 0.000 1.018 56 S CB 1.829 65.079 63.200 0.085 0.000 0.899 56 S HN -0.109 nan 8.310 nan 0.000 0.542 57 S N 0.638 116.384 115.700 0.076 0.000 2.382 57 S HA -0.141 4.328 4.470 -0.002 0.000 0.228 57 S C 1.767 176.410 174.600 0.071 0.000 1.027 57 S CA 1.336 59.575 58.200 0.066 0.000 0.991 57 S CB -0.533 62.694 63.200 0.045 0.000 0.823 57 S HN 0.893 nan 8.310 nan 0.000 0.469 58 E N 0.117 120.365 120.200 0.079 0.000 2.047 58 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 58 E C 1.817 178.469 176.600 0.087 0.000 0.987 58 E CA 0.969 57.413 56.400 0.073 0.000 0.799 58 E CB -0.185 29.558 29.700 0.072 0.000 0.752 58 E HN 0.520 nan 8.360 nan 0.000 0.449 59 F N 1.425 121.380 119.950 0.007 0.000 2.186 59 F HA -0.153 4.372 4.527 -0.002 0.000 0.299 59 F C 2.387 178.195 175.800 0.012 0.000 1.090 59 F CA 1.154 59.147 58.000 -0.012 0.000 1.307 59 F CB 0.041 39.005 39.000 -0.060 0.000 1.019 59 F HN 0.022 nan 8.300 nan 0.000 0.489 60 Q N 0.377 120.234 119.800 0.095 0.000 2.124 60 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 60 Q C 2.498 178.480 176.000 -0.031 0.000 0.977 60 Q CA 1.460 57.291 55.803 0.047 0.000 0.850 60 Q CB -0.969 27.826 28.738 0.095 0.000 0.901 60 Q HN 0.529 nan 8.270 nan 0.000 0.429 61 A N 0.163 122.973 122.820 -0.018 0.000 1.898 61 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 61 A C 1.944 179.494 177.584 -0.057 0.000 1.181 61 A CA 1.888 53.918 52.037 -0.012 0.000 0.620 61 A CB -0.817 18.191 19.000 0.013 0.000 0.819 61 A HN 0.522 nan 8.150 nan 0.000 0.442 62 H N 0.062 118.997 119.070 -0.225 0.000 2.290 62 H HA -0.118 4.437 4.556 -0.002 0.000 0.298 62 H C 2.355 177.504 175.328 -0.299 0.000 1.087 62 H CA 2.316 58.185 56.048 -0.299 0.000 1.291 62 H CB -0.415 29.030 29.762 -0.528 0.000 1.369 62 H HN 0.383 nan 8.280 nan 0.000 0.492 63 S N -0.505 114.804 115.700 -0.651 0.000 2.365 63 S HA -0.140 4.329 4.470 -0.002 0.000 0.225 63 S C 2.202 176.805 174.600 0.006 0.000 1.039 63 S CA 1.628 59.648 58.200 -0.301 0.000 1.033 63 S CB -0.478 62.695 63.200 -0.045 0.000 0.887 63 S HN 0.508 nan 8.310 nan 0.000 0.447 64 L N 0.450 121.676 121.223 0.005 0.000 2.217 64 L HA 0.050 4.389 4.340 -0.002 0.000 0.211 64 L C 2.905 179.830 176.870 0.092 0.000 1.107 64 L CA 0.746 55.651 54.840 0.107 0.000 0.783 64 L CB -0.394 41.720 42.059 0.093 0.000 0.919 64 L HN 0.265 nan 8.230 nan 0.000 0.442 65 R N -0.420 120.077 120.500 -0.005 0.000 2.066 65 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 65 R C 2.286 178.604 176.300 0.029 0.000 1.131 65 R CA 1.204 57.312 56.100 0.013 0.000 0.955 65 R CB -0.439 29.851 30.300 -0.017 0.000 0.851 65 R HN 0.164 nan 8.270 nan 0.000 0.432 66 V N 1.344 121.237 119.914 -0.034 0.000 2.261 66 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 66 V C 2.177 178.359 176.094 0.146 0.000 1.047 66 V CA 1.611 63.951 62.300 0.067 0.000 1.015 66 V CB -0.393 31.519 31.823 0.147 0.000 0.642 66 V HN 0.185 nan 8.190 nan 0.000 0.446 67 L N 0.956 122.308 121.223 0.215 0.000 2.201 67 L HA -0.017 4.322 4.340 -0.002 0.000 0.212 67 L C 2.488 179.453 176.870 0.159 0.000 1.105 67 L CA 2.040 57.031 54.840 0.251 0.000 0.775 67 L CB -1.377 40.911 42.059 0.382 0.000 0.913 67 L HN 0.363 nan 8.230 nan 0.000 0.440 68 G N -0.993 107.929 108.800 0.203 0.000 2.402 68 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 68 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 68 G C 1.663 176.615 174.900 0.087 0.000 1.162 68 G CA 0.658 45.879 45.100 0.202 0.000 0.777 68 G HN 0.487 nan 8.290 nan 0.000 0.539 69 G N 0.707 109.542 108.800 0.058 0.000 2.402 69 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.216 69 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.216 69 G C 1.724 176.587 174.900 -0.062 0.000 1.162 69 G CA 0.989 46.099 45.100 0.017 0.000 0.777 69 G HN 0.386 nan 8.290 nan 0.000 0.539 70 L N 1.245 122.409 121.223 -0.098 0.000 2.046 70 L HA -0.007 4.332 4.340 -0.002 0.000 0.208 70 L C 2.215 178.781 176.870 -0.508 0.000 1.077 70 L CA 2.613 57.285 54.840 -0.279 0.000 0.747 70 L CB -0.814 41.082 42.059 -0.271 0.000 0.896 70 L HN 0.315 nan 8.230 nan 0.000 0.432 71 D N -0.955 119.217 120.400 -0.381 0.000 2.104 71 D HA -0.317 4.322 4.640 -0.002 0.000 0.194 71 D C 2.302 178.519 176.300 -0.138 0.000 0.994 71 D CA 2.079 55.930 54.000 -0.248 0.000 0.830 71 D CB -0.199 40.640 40.800 0.065 0.000 0.959 71 D HN 0.449 nan 8.370 nan 0.000 0.452 72 M N -0.452 119.109 119.600 -0.066 0.000 2.159 72 M HA -0.164 4.315 4.480 -0.002 0.000 0.263 72 M C 1.824 178.072 176.300 -0.086 0.000 1.063 72 M CA 1.463 56.744 55.300 -0.031 0.000 1.110 72 M CB -0.164 32.435 32.600 -0.002 0.000 1.374 72 M HN 0.255 nan 8.290 nan 0.000 0.411 73 C N -0.539 118.673 119.300 -0.147 0.000 2.476 73 C HA -0.060 4.399 4.460 -0.002 0.000 0.278 73 C C 2.660 177.528 174.990 -0.203 0.000 1.274 73 C CA 0.635 59.559 59.018 -0.158 0.000 1.713 73 C CB -0.829 26.811 27.740 -0.167 0.000 2.039 73 C HN 0.492 nan 8.230 nan 0.000 0.484 74 V N 1.674 121.392 119.914 -0.328 0.000 2.332 74 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 74 V C 2.730 178.710 176.094 -0.190 0.000 1.055 74 V CA 2.296 64.383 62.300 -0.355 0.000 1.038 74 V CB -1.282 30.135 31.823 -0.677 0.000 0.651 74 V HN 0.600 nan 8.190 nan 0.000 0.450 75 A N -1.144 121.605 122.820 -0.119 0.000 2.024 75 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 75 A C 2.343 179.905 177.584 -0.037 0.000 1.164 75 A CA 2.066 54.090 52.037 -0.022 0.000 0.643 75 A CB -0.440 18.580 19.000 0.034 0.000 0.806 75 A HN 0.478 nan 8.150 nan 0.000 0.451 76 S N -1.150 114.512 115.700 -0.063 0.000 2.597 76 S HA 0.281 4.750 4.470 -0.002 0.000 0.224 76 S C 1.380 175.937 174.600 -0.072 0.000 0.955 76 S CA -0.250 57.917 58.200 -0.055 0.000 0.933 76 S CB -0.621 62.550 63.200 -0.049 0.000 0.788 76 S HN 0.494 nan 8.310 nan 0.000 0.488 77 L N 1.562 122.727 121.223 -0.096 0.000 2.127 77 L HA -0.105 4.234 4.340 -0.002 0.000 0.211 77 L C 1.805 178.624 176.870 -0.085 0.000 1.089 77 L CA 1.492 56.267 54.840 -0.109 0.000 0.757 77 L CB -0.301 41.669 42.059 -0.149 0.000 0.899 77 L HN 0.461 nan 8.230 nan 0.000 0.434 78 D N -2.306 118.053 120.400 -0.068 0.000 2.325 78 D HA -0.064 4.575 4.640 -0.002 0.000 0.225 78 D C 0.253 176.528 176.300 -0.042 0.000 1.096 78 D CA 0.122 54.090 54.000 -0.054 0.000 0.844 78 D CB -0.047 40.726 40.800 -0.045 0.000 0.925 78 D HN 0.081 nan 8.370 nan 0.000 0.513 79 D N 0.547 120.921 120.400 -0.042 0.000 2.513 79 D HA 0.091 4.730 4.640 -0.002 0.000 0.295 79 D C 1.237 177.515 176.300 -0.037 0.000 1.202 79 D CA -0.540 53.440 54.000 -0.033 0.000 0.849 79 D CB 1.058 41.842 40.800 -0.026 0.000 1.116 79 D HN -0.217 nan 8.370 nan 0.000 0.502 80 V N 2.905 122.795 119.914 -0.040 0.000 2.324 80 V HA -0.160 3.959 4.120 -0.002 0.000 0.250 80 V C -0.713 175.360 176.094 -0.035 0.000 1.060 80 V CA 1.690 63.965 62.300 -0.041 0.000 1.042 80 V CB -1.118 30.680 31.823 -0.041 0.000 0.650 80 V HN 0.411 nan 8.190 nan 0.000 0.450 81 P HA -0.122 nan 4.420 nan 0.000 0.215 81 P C 1.936 179.222 177.300 -0.023 0.000 1.157 81 P CA 1.428 64.513 63.100 -0.024 0.000 0.874 81 P CB -0.099 31.590 31.700 -0.019 0.000 0.790 82 V N -0.594 119.306 119.914 -0.023 0.000 2.358 82 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 82 V C 2.415 178.493 176.094 -0.027 0.000 1.047 82 V CA 1.430 63.718 62.300 -0.021 0.000 1.035 82 V CB -1.299 30.514 31.823 -0.017 0.000 0.658 82 V HN 0.045 nan 8.190 nan 0.000 0.452 83 L N 1.155 122.356 121.223 -0.036 0.000 2.043 83 L HA -0.196 4.143 4.340 -0.002 0.000 0.212 83 L C 2.203 179.047 176.870 -0.044 0.000 1.075 83 L CA 2.065 56.877 54.840 -0.047 0.000 0.752 83 L CB -1.015 41.008 42.059 -0.060 0.000 0.891 83 L HN 0.314 nan 8.230 nan 0.000 0.432 84 N N 0.210 118.887 118.700 -0.040 0.000 2.149 84 N HA -0.153 4.586 4.740 -0.002 0.000 0.188 84 N C 1.820 177.312 175.510 -0.031 0.000 1.019 84 N CA 1.628 54.656 53.050 -0.037 0.000 0.857 84 N CB -0.534 37.933 38.487 -0.033 0.000 0.997 84 N HN 0.572 nan 8.380 nan 0.000 0.426 85 A N 0.898 123.704 122.820 -0.024 0.000 1.930 85 A HA 0.003 4.322 4.320 -0.002 0.000 0.217 85 A C 2.371 179.945 177.584 -0.015 0.000 1.175 85 A CA 0.728 52.755 52.037 -0.017 0.000 0.627 85 A CB -0.568 18.425 19.000 -0.013 0.000 0.815 85 A HN 0.197 nan 8.150 nan 0.000 0.443 86 L N -0.646 120.565 121.223 -0.020 0.000 2.056 86 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 86 L C 2.504 179.362 176.870 -0.020 0.000 1.078 86 L CA 0.904 55.734 54.840 -0.017 0.000 0.749 86 L CB -0.502 41.542 42.059 -0.026 0.000 0.901 86 L HN 0.363 nan 8.230 nan 0.000 0.433 87 L N -0.463 120.739 121.223 -0.035 0.000 2.046 87 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 87 L C 2.910 179.761 176.870 -0.032 0.000 1.077 87 L CA 1.089 55.901 54.840 -0.046 0.000 0.747 87 L CB -0.782 41.239 42.059 -0.063 0.000 0.896 87 L HN 0.241 nan 8.230 nan 0.000 0.432 88 A N 0.317 123.122 122.820 -0.025 0.000 1.883 88 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 88 A C 2.358 179.944 177.584 0.003 0.000 1.186 88 A CA 2.049 54.078 52.037 -0.015 0.000 0.624 88 A CB -0.503 18.488 19.000 -0.014 0.000 0.822 88 A HN 0.291 nan 8.150 nan 0.000 0.444 89 R N -0.028 120.477 120.500 0.008 0.000 2.073 89 R HA 0.010 4.349 4.340 -0.002 0.000 0.234 89 R C 1.911 178.241 176.300 0.050 0.000 1.134 89 R CA 1.654 57.768 56.100 0.024 0.000 0.952 89 R CB -0.959 29.353 30.300 0.020 0.000 0.850 89 R HN 0.501 nan 8.270 nan 0.000 0.433 90 L N 1.069 122.325 121.223 0.055 0.000 2.079 90 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 90 L C 2.462 179.446 176.870 0.191 0.000 1.081 90 L CA 1.790 56.702 54.840 0.121 0.000 0.752 90 L CB -0.757 41.336 42.059 0.057 0.000 0.896 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 N N 0.111 118.857 118.700 0.075 0.000 2.149 91 N HA -0.229 4.510 4.740 -0.002 0.000 0.188 91 N C 1.935 177.516 175.510 0.119 0.000 1.019 91 N CA 1.876 54.969 53.050 0.072 0.000 0.857 91 N CB 0.029 38.514 38.487 -0.002 0.000 0.997 91 N HN 0.426 nan 8.380 nan 0.000 0.426 92 S N -0.256 115.493 115.700 0.082 0.000 2.442 92 S HA -0.091 4.378 4.470 -0.002 0.000 0.236 92 S C 1.607 176.239 174.600 0.054 0.000 1.007 92 S CA 0.716 58.950 58.200 0.057 0.000 0.965 92 S CB -0.241 62.980 63.200 0.033 0.000 0.773 92 S HN 0.443 nan 8.310 nan 0.000 0.504 93 Q N -0.640 119.209 119.800 0.081 0.000 2.403 93 Q HA 0.143 4.482 4.340 -0.002 0.000 0.203 93 Q C 0.807 176.666 176.000 -0.235 0.000 0.932 93 Q CA 0.626 56.403 55.803 -0.043 0.000 0.945 93 Q CB 0.076 28.787 28.738 -0.046 0.000 1.045 93 Q HN 0.788 nan 8.270 nan 0.000 0.511 94 H N -0.467 118.634 119.070 0.053 0.000 3.091 94 H HA 0.026 4.581 4.556 -0.002 0.000 0.249 94 H C 0.109 175.475 175.328 0.064 0.000 0.985 94 H CA -0.210 55.886 56.048 0.080 0.000 1.177 94 H CB 0.497 30.345 29.762 0.143 0.000 1.456 94 H HN 0.241 nan 8.280 nan 0.000 0.467 95 D N 0.952 121.438 120.400 0.143 0.000 2.423 95 D HA -0.067 4.572 4.640 -0.002 0.000 0.238 95 D C 0.108 176.440 176.300 0.053 0.000 1.142 95 D CA 0.817 54.869 54.000 0.086 0.000 0.884 95 D CB 1.033 41.865 40.800 0.052 0.000 1.199 95 D HN 0.097 nan 8.370 nan 0.000 0.438 96 S N 0.799 116.525 115.700 0.044 0.000 3.587 96 S HA -0.212 4.257 4.470 -0.002 0.000 0.337 96 S C 0.785 175.393 174.600 0.014 0.000 1.119 96 S CA 0.708 58.923 58.200 0.025 0.000 0.976 96 S CB -1.033 62.176 63.200 0.014 0.000 0.922 96 S HN 0.701 nan 8.310 nan 0.000 0.503 97 R N -0.067 120.446 120.500 0.022 0.000 2.437 97 R HA 0.314 4.653 4.340 -0.002 0.000 0.257 97 R C 1.529 177.823 176.300 -0.011 0.000 0.927 97 R CA 0.473 56.569 56.100 -0.007 0.000 1.078 97 R CB 0.444 30.732 30.300 -0.019 0.000 1.161 97 R HN 0.585 nan 8.270 nan 0.000 0.529 98 G N 2.062 110.870 108.800 0.014 0.000 2.198 98 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 98 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 98 G C 0.150 175.059 174.900 0.015 0.000 1.025 98 G CA -0.046 45.061 45.100 0.012 0.000 0.769 98 G HN 0.263 nan 8.290 nan 0.000 0.507 99 I N 1.560 122.157 120.570 0.045 0.000 2.517 99 I HA 0.179 4.348 4.170 -0.002 0.000 0.285 99 I C -1.362 174.810 176.117 0.092 0.000 1.106 99 I CA -1.698 59.628 61.300 0.044 0.000 1.402 99 I CB 0.635 38.688 38.000 0.088 0.000 1.399 99 I HN -0.057 nan 8.210 nan 0.000 0.535 100 P HA 0.023 nan 4.420 nan 0.000 0.265 100 P C 0.517 177.903 177.300 0.144 0.000 1.193 100 P CA -0.078 63.071 63.100 0.083 0.000 0.765 100 P CB 0.941 32.676 31.700 0.059 0.000 0.823 101 A N 3.994 126.913 122.820 0.165 0.000 1.948 101 A HA -0.227 4.092 4.320 -0.002 0.000 0.220 101 A C 2.126 179.852 177.584 0.237 0.000 1.177 101 A CA 2.165 54.339 52.037 0.228 0.000 0.636 101 A CB -1.532 17.548 19.000 0.134 0.000 0.815 101 A HN 0.581 nan 8.150 nan 0.000 0.449 102 A N -0.591 122.318 122.820 0.149 0.000 2.024 102 A HA 0.104 4.423 4.320 -0.002 0.000 0.220 102 A C 2.334 179.997 177.584 0.132 0.000 1.164 102 A CA 1.815 53.930 52.037 0.131 0.000 0.643 102 A CB -1.302 17.756 19.000 0.098 0.000 0.806 102 A HN 0.807 nan 8.150 nan 0.000 0.451 103 G N -1.508 107.345 108.800 0.089 0.000 2.450 103 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.220 103 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.220 103 G C 1.390 176.280 174.900 -0.017 0.000 1.130 103 G CA 1.210 46.320 45.100 0.016 0.000 0.760 103 G HN 0.613 nan 8.290 nan 0.000 0.557 104 Y N 1.298 121.682 120.300 0.141 0.000 2.153 104 Y HA 0.030 4.579 4.550 -0.002 0.000 0.289 104 Y C 0.452 176.448 175.900 0.159 0.000 1.127 104 Y CA 1.218 59.397 58.100 0.132 0.000 1.131 104 Y CB -1.068 37.425 38.460 0.054 0.000 0.995 104 Y HN 0.213 nan 8.280 nan 0.000 0.505 105 P HA -0.153 nan 4.420 nan 0.000 0.218 105 P C 1.249 178.641 177.300 0.153 0.000 1.149 105 P CA 2.038 65.247 63.100 0.181 0.000 0.817 105 P CB -0.086 31.695 31.700 0.136 0.000 0.785 106 A N -0.974 121.939 122.820 0.155 0.000 1.873 106 A HA -0.194 4.125 4.320 -0.002 0.000 0.215 106 A C 2.099 179.749 177.584 0.110 0.000 1.186 106 A CA 1.303 53.412 52.037 0.120 0.000 0.616 106 A CB -1.825 17.257 19.000 0.136 0.000 0.823 106 A HN 0.170 nan 8.150 nan 0.000 0.442 107 F N 0.526 120.483 119.950 0.012 0.000 2.171 107 F HA -0.142 4.385 4.527 -0.001 0.000 0.300 107 F C 2.196 177.972 175.800 -0.040 0.000 1.090 107 F CA 1.806 59.776 58.000 -0.050 0.000 1.293 107 F CB -0.149 38.827 39.000 -0.041 0.000 1.013 107 F HN 0.032 nan 8.300 nan 0.000 0.486 108 V N 0.507 120.539 119.914 0.195 0.000 2.295 108 V HA -0.333 3.786 4.120 -0.002 0.000 0.246 108 V C 2.738 178.824 176.094 -0.014 0.000 1.049 108 V CA 1.900 64.267 62.300 0.112 0.000 1.024 108 V CB -1.435 30.488 31.823 0.168 0.000 0.648 108 V HN 0.487 nan 8.190 nan 0.000 0.447 109 A N -0.663 122.153 122.820 -0.006 0.000 1.933 109 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 109 A C 2.466 179.969 177.584 -0.135 0.000 1.175 109 A CA 2.266 54.280 52.037 -0.038 0.000 0.628 109 A CB -0.628 18.366 19.000 -0.009 0.000 0.814 109 A HN 0.523 nan 8.150 nan 0.000 0.444 110 S N -0.205 115.362 115.700 -0.222 0.000 2.383 110 S HA 0.035 4.504 4.470 -0.002 0.000 0.227 110 S C 2.296 176.649 174.600 -0.412 0.000 1.026 110 S CA 1.027 59.033 58.200 -0.323 0.000 0.981 110 S CB -0.402 62.555 63.200 -0.406 0.000 0.818 110 S HN 0.783 nan 8.310 nan 0.000 0.472 111 A N 1.654 124.159 122.820 -0.524 0.000 1.873 111 A HA -0.013 4.306 4.320 -0.002 0.000 0.215 111 A C 2.064 179.496 177.584 -0.253 0.000 1.186 111 A CA 1.105 52.884 52.037 -0.430 0.000 0.616 111 A CB -0.708 18.040 19.000 -0.419 0.000 0.823 111 A HN 0.462 nan 8.150 nan 0.000 0.442 112 I N -0.702 119.759 120.570 -0.181 0.000 2.179 112 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 112 I C 2.849 178.771 176.117 -0.325 0.000 1.088 112 I CA 1.581 62.766 61.300 -0.191 0.000 1.357 112 I CB -0.316 37.691 38.000 0.012 0.000 1.051 112 I HN 0.423 nan 8.210 nan 0.000 0.409 113 S N 0.535 116.075 115.700 -0.267 0.000 2.370 113 S HA -0.198 4.271 4.470 -0.002 0.000 0.226 113 S C 2.168 176.571 174.600 -0.328 0.000 1.033 113 S CA 1.525 59.550 58.200 -0.292 0.000 1.011 113 S CB -0.179 62.895 63.200 -0.210 0.000 0.852 113 S HN 0.483 nan 8.310 nan 0.000 0.457 114 A N 0.566 123.204 122.820 -0.302 0.000 1.898 114 A HA 0.041 4.360 4.320 -0.002 0.000 0.216 114 A C 2.330 179.738 177.584 -0.294 0.000 1.181 114 A CA 1.599 53.473 52.037 -0.271 0.000 0.620 114 A CB -0.913 17.934 19.000 -0.255 0.000 0.819 114 A HN 0.445 nan 8.150 nan 0.000 0.442 115 V N 0.103 119.807 119.914 -0.350 0.000 2.295 115 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 115 V C 2.649 178.467 176.094 -0.459 0.000 1.049 115 V CA 2.273 64.350 62.300 -0.371 0.000 1.024 115 V CB -0.795 30.706 31.823 -0.538 0.000 0.648 115 V HN 0.687 nan 8.190 nan 0.000 0.447 116 R N 0.335 120.372 120.500 -0.771 0.000 2.091 116 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 116 R C 2.228 178.209 176.300 -0.532 0.000 1.136 116 R CA 1.803 57.260 56.100 -1.073 0.000 0.959 116 R CB -0.450 29.048 30.300 -1.337 0.000 0.856 116 R HN 0.487 nan 8.270 nan 0.000 0.437 117 A N -0.366 122.220 122.820 -0.390 0.000 1.969 117 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 117 A C 2.077 179.544 177.584 -0.195 0.000 1.169 117 A CA 1.856 53.742 52.037 -0.252 0.000 0.635 117 A CB -0.538 18.338 19.000 -0.208 0.000 0.810 117 A HN 0.462 nan 8.150 nan 0.000 0.445 118 T N -0.539 113.894 114.554 -0.202 0.000 2.851 118 T HA -0.040 4.309 4.350 -0.002 0.000 0.262 118 T C 1.866 176.501 174.700 -0.109 0.000 1.043 118 T CA 1.755 63.768 62.100 -0.144 0.000 1.140 118 T CB -0.349 68.430 68.868 -0.148 0.000 0.872 118 T HN 0.615 nan 8.240 nan 0.000 0.446 119 V N -1.313 118.536 119.914 -0.108 0.000 3.506 119 V HA 0.619 4.738 4.120 -0.002 0.000 0.263 119 V C 0.851 176.932 176.094 -0.021 0.000 1.203 119 V CA 0.392 62.673 62.300 -0.032 0.000 1.133 119 V CB -0.817 31.037 31.823 0.053 0.000 0.802 119 V HN 0.583 nan 8.190 nan 0.000 0.459 120 G N -0.697 108.054 108.800 -0.083 0.000 3.055 120 G HA2 0.340 4.299 3.960 -0.002 0.000 0.685 120 G HA3 0.340 4.299 3.960 -0.002 0.000 0.685 120 G C 0.267 175.128 174.900 -0.066 0.000 1.212 120 G CA -0.299 44.764 45.100 -0.061 0.000 0.822 120 G HN 1.107 nan 8.290 nan 0.000 0.610 121 A N 2.148 124.912 122.820 -0.094 0.000 2.016 121 A HA 0.296 4.615 4.320 -0.002 0.000 0.217 121 A C 1.634 179.255 177.584 0.061 0.000 1.162 121 A CA 1.639 53.631 52.037 -0.075 0.000 0.662 121 A CB -0.074 18.865 19.000 -0.101 0.000 0.812 121 A HN 0.980 nan 8.150 nan 0.000 0.450 122 R N 0.445 120.973 120.500 0.048 0.000 2.484 122 R HA 0.190 4.529 4.340 -0.002 0.000 0.293 122 R C 0.132 176.495 176.300 0.104 0.000 1.023 122 R CA 0.874 57.013 56.100 0.064 0.000 1.037 122 R CB -0.099 30.224 30.300 0.038 0.000 0.951 122 R HN 0.372 nan 8.270 nan 0.000 0.418 123 S N 2.038 117.800 115.700 0.103 0.000 3.228 123 S HA -0.242 4.227 4.470 -0.002 0.000 0.282 123 S C -0.065 174.617 174.600 0.136 0.000 1.286 123 S CA 0.981 59.239 58.200 0.097 0.000 1.066 123 S CB -1.609 61.634 63.200 0.072 0.000 1.277 123 S HN 0.676 nan 8.310 nan 0.000 0.661 124 F N 3.422 123.392 119.950 0.033 0.000 2.543 124 F HA 0.329 4.855 4.527 -0.002 0.000 0.375 124 F C 0.562 176.415 175.800 0.088 0.000 1.075 124 F CA -0.495 57.535 58.000 0.051 0.000 1.225 124 F CB 0.495 39.491 39.000 -0.007 0.000 1.099 124 F HN 0.029 nan 8.300 nan 0.000 0.561 125 D N 5.936 126.096 120.400 -0.400 0.000 2.468 125 D HA 0.059 4.698 4.640 -0.002 0.000 0.218 125 D C 0.686 176.885 176.300 -0.168 0.000 1.155 125 D CA 0.082 53.965 54.000 -0.194 0.000 0.924 125 D CB 0.006 40.722 40.800 -0.139 0.000 1.029 125 D HN 0.549 nan 8.370 nan 0.000 0.515 126 N N 2.497 121.214 118.700 0.029 0.000 2.331 126 N HA -0.120 4.619 4.740 -0.002 0.000 0.180 126 N C 0.670 176.255 175.510 0.126 0.000 1.019 126 N CA 0.613 53.764 53.050 0.168 0.000 0.881 126 N CB 0.360 38.975 38.487 0.213 0.000 0.972 126 N HN 0.478 nan 8.380 nan 0.000 0.435 127 D N 1.163 121.596 120.400 0.056 0.000 2.097 127 D HA -0.036 4.603 4.640 -0.002 0.000 0.197 127 D C 1.922 178.221 176.300 -0.001 0.000 0.984 127 D CA 0.912 54.930 54.000 0.030 0.000 0.826 127 D CB -0.294 40.510 40.800 0.007 0.000 0.973 127 D HN 0.172 nan 8.370 nan 0.000 0.460 128 A N 0.120 122.911 122.820 -0.047 0.000 1.877 128 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 128 A C 2.183 179.655 177.584 -0.187 0.000 1.186 128 A CA 1.226 53.176 52.037 -0.145 0.000 0.620 128 A CB -1.206 17.663 19.000 -0.220 0.000 0.822 128 A HN 0.277 nan 8.150 nan 0.000 0.443 129 W N 0.447 121.681 121.300 -0.111 0.000 2.355 129 W HA -0.119 4.540 4.660 -0.002 0.000 0.309 129 W C 2.438 178.957 176.519 -0.001 0.000 1.206 129 W CA 1.383 58.702 57.345 -0.044 0.000 1.284 129 W CB -0.291 29.173 29.460 0.007 0.000 1.145 129 W HN 0.342 nan 8.180 nan 0.000 0.502 130 N N -0.036 118.803 118.700 0.232 0.000 2.084 130 N HA -0.175 4.564 4.740 -0.002 0.000 0.190 130 N C 1.902 177.452 175.510 0.067 0.000 1.030 130 N CA 2.143 55.281 53.050 0.148 0.000 0.849 130 N CB -0.851 37.707 38.487 0.119 0.000 1.012 130 N HN 0.178 nan 8.380 nan 0.000 0.423 131 S N 0.141 115.854 115.700 0.021 0.000 2.383 131 S HA -0.075 4.394 4.470 -0.002 0.000 0.227 131 S C 2.495 177.066 174.600 -0.048 0.000 1.026 131 S CA 0.910 59.100 58.200 -0.016 0.000 0.981 131 S CB -0.646 62.534 63.200 -0.033 0.000 0.818 131 S HN 0.346 nan 8.310 nan 0.000 0.472 132 c N 1.450 119.993 118.600 -0.095 0.000 2.457 132 c HA 0.248 4.817 4.570 -0.002 0.000 0.278 132 c C 2.898 176.928 174.090 -0.099 0.000 1.309 132 c CA 0.389 56.633 56.329 -0.141 0.000 1.735 132 c CB -1.103 41.248 42.510 -0.265 0.000 1.992 132 c HN 0.526 nan 8.230 nan 0.000 0.493 133 M N 1.424 121.005 119.600 -0.031 0.000 2.175 133 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 133 M C 1.785 178.103 176.300 0.030 0.000 1.063 133 M CA 1.423 56.744 55.300 0.035 0.000 1.119 133 M CB -1.416 31.279 32.600 0.159 0.000 1.377 133 M HN 0.424 nan 8.290 nan 0.000 0.415 134 N N 0.367 119.082 118.700 0.026 0.000 2.188 134 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 134 N C 1.712 177.209 175.510 -0.021 0.000 1.018 134 N CA 1.052 54.112 53.050 0.017 0.000 0.858 134 N CB -0.276 38.223 38.487 0.020 0.000 0.989 134 N HN 0.515 nan 8.380 nan 0.000 0.426 135 Q N 0.169 119.945 119.800 -0.040 0.000 2.124 135 Q HA -0.009 4.330 4.340 -0.002 0.000 0.202 135 Q C 2.039 177.997 176.000 -0.069 0.000 0.977 135 Q CA 0.792 56.561 55.803 -0.057 0.000 0.850 135 Q CB 0.022 28.720 28.738 -0.067 0.000 0.901 135 Q HN 0.423 nan 8.270 nan 0.000 0.429 136 I N 0.233 120.760 120.570 -0.071 0.000 2.163 136 I HA -0.219 3.950 4.170 -0.002 0.000 0.240 136 I C 2.402 178.468 176.117 -0.086 0.000 1.081 136 I CA 1.045 62.294 61.300 -0.084 0.000 1.353 136 I CB -0.414 37.530 38.000 -0.094 0.000 1.054 136 I HN 0.121 nan 8.210 nan 0.000 0.407 137 V N -1.132 118.750 119.914 -0.054 0.000 2.626 137 V HA -0.168 3.951 4.120 -0.002 0.000 0.252 137 V C 2.471 178.452 176.094 -0.189 0.000 1.067 137 V CA 1.770 64.017 62.300 -0.088 0.000 1.081 137 V CB -1.166 30.686 31.823 0.048 0.000 0.686 137 V HN 0.535 nan 8.190 nan 0.000 0.468 138 S N 1.112 116.736 115.700 -0.127 0.000 2.500 138 S HA 0.047 4.516 4.470 -0.002 0.000 0.239 138 S C 1.821 176.330 174.600 -0.151 0.000 0.989 138 S CA 1.208 59.325 58.200 -0.139 0.000 0.951 138 S CB -0.658 62.492 63.200 -0.082 0.000 0.759 138 S HN 0.829 nan 8.310 nan 0.000 0.523 139 G N 0.669 109.382 108.800 -0.144 0.000 2.796 139 G HA2 0.311 4.270 3.960 -0.002 0.000 0.210 139 G HA3 0.311 4.270 3.960 -0.002 0.000 0.210 139 G C 1.232 176.040 174.900 -0.154 0.000 1.146 139 G CA 0.161 45.186 45.100 -0.125 0.000 0.779 139 G HN 0.566 nan 8.290 nan 0.000 0.535 140 I N 1.400 121.832 120.570 -0.230 0.000 2.628 140 I HA 0.053 4.222 4.170 -0.002 0.000 0.255 140 I C 2.022 177.904 176.117 -0.391 0.000 1.119 140 I CA 0.321 61.449 61.300 -0.287 0.000 1.448 140 I CB -0.112 37.682 38.000 -0.344 0.000 1.133 140 I HN 0.183 nan 8.210 nan 0.000 0.438 141 S N 0.676 115.976 115.700 -0.666 0.000 2.640 141 S HA 0.481 4.950 4.470 -0.002 0.000 0.262 141 S C 0.833 175.244 174.600 -0.315 0.000 1.232 141 S CA -0.038 57.683 58.200 -0.798 0.000 0.988 141 S CB 0.285 62.723 63.200 -1.270 0.000 1.034 141 S HN 0.528 nan 8.310 nan 0.000 0.569 142 G N 0.000 108.688 108.800 -0.187 0.000 5.446 142 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 142 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 142 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 142 G HN 0.000 nan 8.290 nan 0.000 0.925