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 1a2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 3.145 123.354 120.200 0.014 0.000 2.129 2 E HA 0.184 4.534 4.350 -0.000 0.000 0.283 2 E C -0.391 176.224 176.600 0.024 0.000 1.080 2 E CA -0.357 56.054 56.400 0.019 0.000 0.867 2 E CB 0.482 30.192 29.700 0.017 0.000 1.056 2 E HN 0.633 nan 8.360 nan 0.000 0.404 3 T N 1.236 115.807 114.554 0.029 0.000 2.788 3 T HA 0.314 4.664 4.350 -0.000 0.000 0.287 3 T C 1.340 176.067 174.700 0.047 0.000 1.007 3 T CA -0.185 61.934 62.100 0.032 0.000 1.005 3 T CB 1.575 70.460 68.868 0.028 0.000 1.012 3 T HN 0.449 nan 8.240 nan 0.000 0.530 4 A N 1.066 123.914 122.820 0.047 0.000 1.940 4 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 4 A C 2.633 180.278 177.584 0.102 0.000 1.176 4 A CA 1.906 53.983 52.037 0.067 0.000 0.631 4 A CB -1.558 17.471 19.000 0.049 0.000 0.814 4 A HN 1.221 nan 8.150 nan 0.000 0.446 5 A N -0.118 122.747 122.820 0.074 0.000 1.877 5 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 5 A C 2.539 180.212 177.584 0.148 0.000 1.186 5 A CA 2.156 54.248 52.037 0.091 0.000 0.620 5 A CB -1.109 17.915 19.000 0.040 0.000 0.822 5 A HN 1.091 nan 8.150 nan 0.000 0.443 6 A N -0.185 122.694 122.820 0.098 0.000 1.908 6 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 6 A C 2.147 179.785 177.584 0.090 0.000 1.181 6 A CA 2.116 54.204 52.037 0.084 0.000 0.627 6 A CB -0.507 18.523 19.000 0.050 0.000 0.818 6 A HN 0.574 nan 8.150 nan 0.000 0.445 7 K N -1.520 118.936 120.400 0.092 0.000 2.103 7 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 7 K C 1.802 178.458 176.600 0.093 0.000 1.048 7 K CA 1.713 58.041 56.287 0.069 0.000 0.930 7 K CB -0.343 32.199 32.500 0.070 0.000 0.716 7 K HN 0.424 nan 8.250 nan 0.000 0.444 8 F N 2.157 122.140 119.950 0.056 0.000 2.134 8 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 8 F C 1.811 177.676 175.800 0.108 0.000 1.097 8 F CA 1.783 59.866 58.000 0.138 0.000 1.264 8 F CB -0.003 39.074 39.000 0.129 0.000 1.001 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.118 120.202 120.200 0.199 0.000 2.077 9 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 9 E C 2.303 178.871 176.600 -0.054 0.000 0.989 9 E CA 1.229 57.678 56.400 0.083 0.000 0.800 9 E CB -0.307 29.467 29.700 0.123 0.000 0.746 9 E HN 0.403 nan 8.360 nan 0.000 0.452 10 R N 0.936 121.402 120.500 -0.056 0.000 2.092 10 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 10 R C 2.062 178.252 176.300 -0.185 0.000 1.119 10 R CA 1.387 57.434 56.100 -0.090 0.000 0.970 10 R CB 0.125 30.390 30.300 -0.058 0.000 0.864 10 R HN 0.200 nan 8.270 nan 0.000 0.440 11 Q N -1.573 118.041 119.800 -0.310 0.000 2.269 11 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 11 Q C 0.705 176.221 176.000 -0.806 0.000 0.946 11 Q CA 1.155 56.620 55.803 -0.563 0.000 0.877 11 Q CB 0.460 28.761 28.738 -0.727 0.000 0.963 11 Q HN 0.630 nan 8.270 nan 0.000 0.472 12 H N -2.011 116.810 119.070 -0.414 0.000 3.360 12 H HA 0.234 4.789 4.556 -0.000 0.000 0.262 12 H C -0.192 174.959 175.328 -0.294 0.000 1.149 12 H CA -0.313 55.469 56.048 -0.443 0.000 1.181 12 H CB 0.809 30.086 29.762 -0.810 0.000 1.564 12 H HN -0.004 nan 8.280 nan 0.000 0.565 13 M N 1.069 120.587 119.600 -0.138 0.000 2.300 13 M HA 0.248 4.728 4.480 -0.000 0.000 0.348 13 M C -0.700 175.581 176.300 -0.030 0.000 1.151 13 M CA -0.303 54.974 55.300 -0.039 0.000 1.046 13 M CB 1.315 33.926 32.600 0.017 0.000 1.647 13 M HN 0.068 nan 8.290 nan 0.000 0.451 14 D N 0.732 121.126 120.400 -0.010 0.000 2.846 14 D HA 0.301 4.941 4.640 -0.000 0.000 0.279 14 D C 0.157 176.458 176.300 0.002 0.000 1.222 14 D CA 0.037 54.031 54.000 -0.010 0.000 0.769 14 D CB 0.656 41.447 40.800 -0.016 0.000 1.299 14 D HN 0.435 nan 8.370 nan 0.000 0.537 15 S N -0.942 114.763 115.700 0.009 0.000 2.414 15 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 15 S C 1.874 176.479 174.600 0.008 0.000 1.022 15 S CA 0.400 58.609 58.200 0.014 0.000 0.958 15 S CB 0.184 63.397 63.200 0.022 0.000 0.797 15 S HN 0.325 nan 8.310 nan 0.000 0.493 16 S N 0.549 116.251 115.700 0.004 0.000 2.469 16 S HA 0.019 4.489 4.470 -0.000 0.000 0.238 16 S C 0.878 175.477 174.600 -0.001 0.000 0.998 16 S CA 0.744 58.945 58.200 0.001 0.000 0.957 16 S CB -0.012 63.188 63.200 -0.001 0.000 0.764 16 S HN 0.561 nan 8.310 nan 0.000 0.514 17 T N 0.599 115.151 114.554 -0.002 0.000 2.923 17 T HA 0.451 4.801 4.350 -0.000 0.000 0.311 17 T C -0.516 174.182 174.700 -0.004 0.000 1.183 17 T CA -0.614 61.483 62.100 -0.005 0.000 1.020 17 T CB 1.624 70.487 68.868 -0.009 0.000 1.165 17 T HN 0.033 nan 8.240 nan 0.000 0.482 18 S N 1.788 117.486 115.700 -0.004 0.000 2.634 18 S HA 0.637 5.107 4.470 -0.000 0.000 0.261 18 S C 0.482 175.079 174.600 -0.006 0.000 1.271 18 S CA -0.471 57.727 58.200 -0.003 0.000 0.985 18 S CB 0.573 63.771 63.200 -0.003 0.000 0.968 18 S HN 1.039 nan 8.310 nan 0.000 0.568 19 A N 0.663 123.480 122.820 -0.004 0.000 2.520 19 A HA 0.451 4.770 4.320 -0.000 0.000 0.245 19 A C 1.281 178.857 177.584 -0.014 0.000 1.072 19 A CA 0.138 52.171 52.037 -0.007 0.000 0.761 19 A CB -0.372 18.627 19.000 -0.002 0.000 1.004 19 A HN 1.007 nan 8.150 nan 0.000 0.499 20 A N 2.435 125.242 122.820 -0.022 0.000 2.172 20 A HA 0.343 4.663 4.320 -0.000 0.000 0.216 20 A C 1.151 178.709 177.584 -0.043 0.000 1.154 20 A CA 1.317 53.335 52.037 -0.032 0.000 0.701 20 A CB -0.574 18.404 19.000 -0.038 0.000 0.789 20 A HN 1.806 nan 8.150 nan 0.000 0.465 21 S N -2.584 113.095 115.700 -0.035 0.000 2.625 21 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 21 S C -0.525 174.074 174.600 -0.003 0.000 1.161 21 S CA -0.144 58.033 58.200 -0.038 0.000 0.820 21 S CB 1.172 64.320 63.200 -0.086 0.000 1.137 21 S HN 0.347 nan 8.310 nan 0.000 0.470 22 S N 0.162 115.880 115.700 0.029 0.000 2.565 22 S HA 0.529 4.999 4.470 -0.000 0.000 0.290 22 S C 1.119 175.763 174.600 0.074 0.000 1.150 22 S CA -0.082 58.148 58.200 0.050 0.000 1.058 22 S CB 1.029 64.266 63.200 0.061 0.000 1.032 22 S HN 1.111 nan 8.310 nan 0.000 0.510 23 S N 3.113 118.851 115.700 0.062 0.000 2.561 23 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 23 S C 0.964 175.624 174.600 0.099 0.000 0.977 23 S CA 0.528 58.773 58.200 0.074 0.000 0.926 23 S CB -0.449 62.784 63.200 0.054 0.000 0.769 23 S HN 0.721 nan 8.310 nan 0.000 0.533 24 N N 0.146 118.901 118.700 0.092 0.000 2.270 24 N HA 0.196 4.936 4.740 -0.000 0.000 0.198 24 N C 0.811 176.370 175.510 0.082 0.000 1.117 24 N CA -0.330 52.768 53.050 0.080 0.000 0.845 24 N CB -0.316 38.198 38.487 0.044 0.000 0.980 24 N HN 0.498 nan 8.380 nan 0.000 0.486 25 Y N 0.104 120.398 120.300 -0.010 0.000 2.097 25 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 25 Y C 2.068 177.932 175.900 -0.059 0.000 1.152 25 Y CA 1.798 59.869 58.100 -0.048 0.000 1.136 25 Y CB -0.584 37.845 38.460 -0.051 0.000 0.975 25 Y HN 0.150 nan 8.280 nan 0.000 0.498 26 c N 1.016 119.720 118.600 0.173 0.000 2.429 26 c HA -0.190 4.380 4.570 -0.000 0.000 0.277 26 c C 2.518 176.581 174.090 -0.045 0.000 1.262 26 c CA 1.354 57.719 56.329 0.061 0.000 1.733 26 c CB -1.396 41.225 42.510 0.186 0.000 2.010 26 c HN 0.650 nan 8.230 nan 0.000 0.483 27 N N 0.586 119.330 118.700 0.074 0.000 2.149 27 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 27 N C 1.738 177.243 175.510 -0.007 0.000 1.019 27 N CA 1.389 54.508 53.050 0.115 0.000 0.857 27 N CB -0.571 37.985 38.487 0.115 0.000 0.997 27 N HN 0.666 nan 8.380 nan 0.000 0.426 28 Q N -0.072 119.669 119.800 -0.098 0.000 2.020 28 Q HA 0.056 4.396 4.340 -0.000 0.000 0.198 28 Q C 1.883 177.743 176.000 -0.232 0.000 0.974 28 Q CA 1.161 56.871 55.803 -0.155 0.000 0.829 28 Q CB -0.010 28.613 28.738 -0.192 0.000 0.894 28 Q HN 0.110 nan 8.270 nan 0.000 0.433 29 M N -0.422 118.927 119.600 -0.418 0.000 2.117 29 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 29 M C 2.017 178.208 176.300 -0.182 0.000 1.065 29 M CA 1.355 56.360 55.300 -0.492 0.000 1.114 29 M CB -0.832 31.120 32.600 -1.079 0.000 1.361 29 M HN 0.374 nan 8.290 nan 0.000 0.408 30 M N -0.141 119.387 119.600 -0.121 0.000 2.213 30 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 30 M C 1.983 178.279 176.300 -0.007 0.000 1.062 30 M CA 1.466 56.728 55.300 -0.064 0.000 1.105 30 M CB -1.144 31.263 32.600 -0.321 0.000 1.385 30 M HN 0.276 nan 8.290 nan 0.000 0.417 31 K N 0.280 120.671 120.400 -0.015 0.000 1.991 31 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 31 K C 2.188 178.783 176.600 -0.008 0.000 1.045 31 K CA 1.784 58.075 56.287 0.006 0.000 0.937 31 K CB -0.229 32.270 32.500 -0.000 0.000 0.720 31 K HN 0.381 nan 8.250 nan 0.000 0.438 32 S N 1.210 116.884 115.700 -0.044 0.000 2.383 32 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 32 S C 1.693 176.283 174.600 -0.016 0.000 1.030 32 S CA 0.851 59.026 58.200 -0.043 0.000 1.002 32 S CB -0.223 62.928 63.200 -0.083 0.000 0.829 32 S HN 0.148 nan 8.310 nan 0.000 0.467 33 R N 1.906 122.406 120.500 0.001 0.000 2.325 33 R HA 0.231 4.571 4.340 -0.000 0.000 0.214 33 R C -0.015 176.311 176.300 0.044 0.000 0.961 33 R CA 0.252 56.379 56.100 0.044 0.000 1.086 33 R CB -1.810 28.565 30.300 0.126 0.000 1.037 33 R HN 0.695 nan 8.270 nan 0.000 0.493 34 N N 0.303 119.023 118.700 0.034 0.000 2.708 34 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 34 N C 0.271 175.813 175.510 0.052 0.000 1.097 34 N CA 0.211 53.286 53.050 0.042 0.000 0.710 34 N CB -1.070 37.438 38.487 0.035 0.000 1.032 34 N HN 0.226 nan 8.380 nan 0.000 0.551 35 L N -0.844 120.411 121.223 0.054 0.000 2.558 35 L HA 0.049 4.389 4.340 -0.000 0.000 0.225 35 L C 1.891 178.819 176.870 0.096 0.000 1.128 35 L CA 1.299 56.170 54.840 0.051 0.000 0.868 35 L CB -0.129 41.939 42.059 0.015 0.000 1.006 35 L HN 0.409 nan 8.230 nan 0.000 0.454 36 T N -5.555 109.075 114.554 0.127 0.000 3.129 36 T HA 0.115 4.465 4.350 -0.000 0.000 0.267 36 T C 1.379 176.221 174.700 0.236 0.000 1.018 36 T CA -0.334 61.888 62.100 0.204 0.000 0.903 36 T CB 0.523 69.524 68.868 0.221 0.000 1.067 36 T HN -0.126 nan 8.240 nan 0.000 0.549 37 K N 2.246 122.747 120.400 0.169 0.000 1.984 37 K HA -0.023 4.297 4.320 -0.000 0.000 0.209 37 K C 1.469 178.209 176.600 0.233 0.000 1.046 37 K CA 1.699 58.090 56.287 0.175 0.000 0.934 37 K CB -0.396 32.163 32.500 0.099 0.000 0.717 37 K HN 0.199 nan 8.250 nan 0.000 0.438 38 D N -0.256 120.216 120.400 0.120 0.000 2.289 38 D HA 0.028 4.668 4.640 -0.000 0.000 0.207 38 D C 0.127 176.325 176.300 -0.170 0.000 0.966 38 D CA 0.590 54.595 54.000 0.009 0.000 0.868 38 D CB 0.307 41.099 40.800 -0.013 0.000 0.943 38 D HN 0.368 nan 8.370 nan 0.000 0.514 39 R N -2.094 118.374 120.500 -0.053 0.000 2.780 39 R HA 0.380 4.720 4.340 -0.000 0.000 0.280 39 R C -1.586 174.802 176.300 0.147 0.000 1.016 39 R CA -0.785 55.225 56.100 -0.150 0.000 0.854 39 R CB 0.227 30.434 30.300 -0.155 0.000 1.293 39 R HN -0.181 nan 8.270 nan 0.000 0.483 40 c N 1.787 120.497 118.600 0.182 0.000 2.322 40 c HA 0.300 4.869 4.570 -0.000 0.000 0.343 40 c C 0.358 174.565 174.090 0.193 0.000 1.190 40 c CA -0.302 56.166 56.329 0.232 0.000 1.704 40 c CB -0.539 42.059 42.510 0.146 0.000 2.293 40 c HN 0.648 nan 8.230 nan 0.000 0.523 41 K N 4.574 125.114 120.400 0.234 0.000 2.436 41 K HA 0.044 4.364 4.320 -0.000 0.000 0.282 41 K C -1.501 175.247 176.600 0.247 0.000 1.044 41 K CA -0.744 55.644 56.287 0.168 0.000 1.028 41 K CB 0.706 33.266 32.500 0.100 0.000 0.919 41 K HN 0.345 nan 8.250 nan 0.000 0.474 42 P HA -0.202 nan 4.420 nan 0.000 0.215 42 P C -0.305 177.106 177.300 0.185 0.000 1.157 42 P CA 0.790 63.974 63.100 0.140 0.000 0.874 42 P CB 0.251 31.997 31.700 0.076 0.000 0.790 43 V N -1.897 118.093 119.914 0.127 0.000 2.969 43 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 43 V C -1.828 174.251 176.094 -0.026 0.000 1.192 43 V CA -0.657 61.690 62.300 0.078 0.000 0.962 43 V CB 2.254 34.111 31.823 0.057 0.000 1.045 43 V HN -0.052 nan 8.190 nan 0.000 0.428 44 N N 2.004 120.630 118.700 -0.124 0.000 2.446 44 N HA 0.678 5.418 4.740 -0.000 0.000 0.272 44 N C -1.372 173.870 175.510 -0.446 0.000 1.127 44 N CA -0.231 52.631 53.050 -0.315 0.000 0.896 44 N CB 2.628 40.875 38.487 -0.400 0.000 1.658 44 N HN 0.681 nan 8.380 nan 0.000 0.483 45 T N 2.160 116.305 114.554 -0.682 0.000 2.829 45 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 45 T C -1.085 173.100 174.700 -0.858 0.000 0.999 45 T CA -0.198 61.455 62.100 -0.745 0.000 0.983 45 T CB 0.384 68.583 68.868 -1.115 0.000 0.968 45 T HN 0.261 nan 8.240 nan 0.000 0.446 46 F N 1.529 121.263 119.950 -0.359 0.000 2.467 46 F HA 0.544 5.071 4.527 0.000 0.000 0.336 46 F C 0.037 175.550 175.800 -0.478 0.000 1.123 46 F CA -1.016 56.812 58.000 -0.288 0.000 0.964 46 F CB 1.450 40.424 39.000 -0.045 0.000 1.136 46 F HN 0.204 nan 8.300 nan 0.000 0.447 47 V N 3.470 123.283 119.914 -0.169 0.000 2.481 47 V HA 0.206 4.326 4.120 -0.000 0.000 0.286 47 V C 0.163 176.152 176.094 -0.174 0.000 1.042 47 V CA -0.658 61.525 62.300 -0.195 0.000 0.928 47 V CB 1.106 32.927 31.823 -0.004 0.000 0.986 47 V HN 0.681 nan 8.190 nan 0.000 0.462 48 H N 1.987 121.089 119.070 0.053 0.000 2.488 48 H HA 0.397 4.953 4.556 -0.000 0.000 0.294 48 H C 0.234 175.576 175.328 0.024 0.000 1.088 48 H CA -0.276 55.791 56.048 0.033 0.000 1.086 48 H CB 0.313 30.074 29.762 -0.002 0.000 1.569 48 H HN 0.599 nan 8.280 nan 0.000 0.548 49 E N 0.844 121.107 120.200 0.105 0.000 2.254 49 E HA 0.237 4.587 4.350 -0.000 0.000 0.258 49 E C 0.407 177.043 176.600 0.061 0.000 1.033 49 E CA -0.614 55.828 56.400 0.069 0.000 0.893 49 E CB 1.409 31.135 29.700 0.044 0.000 1.204 49 E HN 0.222 nan 8.360 nan 0.000 0.425 50 S N 0.145 115.871 115.700 0.043 0.000 2.576 50 S HA 0.022 4.492 4.470 -0.000 0.000 0.276 50 S C 1.158 175.777 174.600 0.032 0.000 1.339 50 S CA -0.589 57.633 58.200 0.036 0.000 1.039 50 S CB 0.643 63.859 63.200 0.026 0.000 0.902 50 S HN 0.495 nan 8.310 nan 0.000 0.516 51 L N 2.643 123.885 121.223 0.030 0.000 2.079 51 L HA -0.023 4.316 4.340 -0.000 0.000 0.210 51 L C 2.557 179.435 176.870 0.013 0.000 1.081 51 L CA 2.398 57.252 54.840 0.024 0.000 0.752 51 L CB -1.540 40.533 42.059 0.023 0.000 0.896 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.812 122.015 122.820 0.011 0.000 1.883 52 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 52 A C 2.009 179.593 177.584 -0.000 0.000 1.186 52 A CA 1.954 53.994 52.037 0.005 0.000 0.624 52 A CB -0.864 18.141 19.000 0.008 0.000 0.822 52 A HN 0.530 nan 8.150 nan 0.000 0.444 53 D N -0.355 120.049 120.400 0.006 0.000 2.144 53 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 53 D C 2.055 178.349 176.300 -0.010 0.000 0.984 53 D CA 1.433 55.434 54.000 0.002 0.000 0.834 53 D CB -0.394 40.413 40.800 0.012 0.000 0.955 53 D HN 0.240 nan 8.370 nan 0.000 0.465 54 V N 0.808 120.720 119.914 -0.003 0.000 2.358 54 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 54 V C 2.413 178.485 176.094 -0.036 0.000 1.047 54 V CA 1.452 63.746 62.300 -0.009 0.000 1.035 54 V CB -0.512 31.320 31.823 0.015 0.000 0.658 54 V HN 0.187 nan 8.190 nan 0.000 0.452 55 Q N -0.011 119.769 119.800 -0.033 0.000 2.170 55 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 55 Q C 2.394 178.351 176.000 -0.073 0.000 0.976 55 Q CA 1.554 57.326 55.803 -0.052 0.000 0.858 55 Q CB -0.402 28.317 28.738 -0.032 0.000 0.907 55 Q HN 0.671 nan 8.270 nan 0.000 0.433 56 A N 0.489 123.272 122.820 -0.061 0.000 2.019 56 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 56 A C 2.272 179.775 177.584 -0.134 0.000 1.164 56 A CA 1.082 53.074 52.037 -0.075 0.000 0.644 56 A CB -0.578 18.394 19.000 -0.046 0.000 0.805 56 A HN 0.219 nan 8.150 nan 0.000 0.449 57 V N -0.822 119.009 119.914 -0.138 0.000 2.568 57 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 57 V C 2.367 178.318 176.094 -0.238 0.000 1.072 57 V CA 1.859 64.055 62.300 -0.174 0.000 1.084 57 V CB -1.257 30.499 31.823 -0.112 0.000 0.676 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N -0.133 118.292 118.600 -0.292 0.000 2.443 58 c HA -0.030 4.540 4.570 -0.000 0.000 0.290 58 c C 2.116 175.767 174.090 -0.732 0.000 1.476 58 c CA 0.998 56.989 56.329 -0.564 0.000 1.772 58 c CB -1.317 40.983 42.510 -0.349 0.000 1.714 58 c HN 0.550 nan 8.230 nan 0.000 0.562 59 S N -0.432 115.033 115.700 -0.392 0.000 2.711 59 S HA 0.198 4.667 4.470 -0.000 0.000 0.247 59 S C 0.312 174.818 174.600 -0.158 0.000 1.079 59 S CA -0.228 57.824 58.200 -0.247 0.000 1.050 59 S CB 0.176 63.306 63.200 -0.117 0.000 0.885 59 S HN 0.671 nan 8.310 nan 0.000 0.498 60 Q N 0.567 120.245 119.800 -0.203 0.000 3.182 60 Q HA 0.409 4.749 4.340 -0.000 0.000 0.212 60 Q C -0.482 175.546 176.000 0.046 0.000 1.099 60 Q CA -1.071 54.551 55.803 -0.302 0.000 0.680 60 Q CB 0.310 28.508 28.738 -0.900 0.000 3.554 60 Q HN -0.084 nan 8.270 nan 0.000 0.361 61 K N 3.295 123.697 120.400 0.004 0.000 2.366 61 K HA -0.014 4.306 4.320 -0.000 0.000 0.279 61 K C -0.413 176.268 176.600 0.135 0.000 1.098 61 K CA 0.248 56.640 56.287 0.176 0.000 1.087 61 K CB -0.757 31.854 32.500 0.185 0.000 0.901 61 K HN 0.468 nan 8.250 nan 0.000 0.463 62 N N 3.124 121.893 118.700 0.114 0.000 2.431 62 N HA 0.021 4.761 4.740 -0.000 0.000 0.265 62 N C -0.943 174.464 175.510 -0.171 0.000 1.184 62 N CA 0.020 52.968 53.050 -0.171 0.000 0.943 62 N CB 0.720 39.138 38.487 -0.114 0.000 1.080 62 N HN 0.124 nan 8.380 nan 0.000 0.477 63 V N 2.703 122.466 119.914 -0.250 0.000 3.001 63 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 63 V C -0.514 175.474 176.094 -0.177 0.000 1.099 63 V CA -0.723 61.483 62.300 -0.157 0.000 0.989 63 V CB 1.785 33.543 31.823 -0.110 0.000 1.040 63 V HN 0.780 nan 8.190 nan 0.000 0.434 64 A N 3.569 126.320 122.820 -0.115 0.000 2.401 64 A HA 0.506 4.826 4.320 -0.000 0.000 0.259 64 A C 0.287 177.821 177.584 -0.083 0.000 1.103 64 A CA -0.192 51.788 52.037 -0.095 0.000 0.789 64 A CB -0.135 18.827 19.000 -0.063 0.000 1.035 64 A HN 1.030 nan 8.150 nan 0.000 0.491 65 c N 1.639 120.196 118.600 -0.071 0.000 2.656 65 c HA 0.188 4.758 4.570 -0.000 0.000 0.391 65 c C 1.927 176.002 174.090 -0.026 0.000 1.300 65 c CA -0.524 55.778 56.329 -0.045 0.000 2.302 65 c CB 0.195 42.693 42.510 -0.021 0.000 2.655 65 c HN 0.999 nan 8.230 nan 0.000 0.656 66 K N 1.648 122.043 120.400 -0.009 0.000 2.360 66 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 66 K C 1.215 177.816 176.600 0.001 0.000 1.046 66 K CA 1.304 57.590 56.287 -0.001 0.000 0.945 66 K CB -0.142 32.367 32.500 0.016 0.000 0.750 66 K HN 0.738 nan 8.250 nan 0.000 0.464 67 N N -0.383 118.317 118.700 0.001 0.000 2.268 67 N HA 0.015 4.755 4.740 -0.000 0.000 0.204 67 N C 0.927 176.430 175.510 -0.012 0.000 1.124 67 N CA 0.790 53.837 53.050 -0.006 0.000 0.838 67 N CB 0.761 39.242 38.487 -0.010 0.000 0.994 67 N HN 0.216 nan 8.380 nan 0.000 0.489 68 G N -0.538 108.253 108.800 -0.016 0.000 2.225 68 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 68 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 68 G C -0.008 174.878 174.900 -0.023 0.000 0.988 68 G CA 0.015 45.104 45.100 -0.019 0.000 0.625 68 G HN 0.409 nan 8.290 nan 0.000 0.527 69 Q N 0.364 120.150 119.800 -0.023 0.000 2.443 69 Q HA 0.494 4.834 4.340 -0.000 0.000 0.232 69 Q C 1.496 177.470 176.000 -0.044 0.000 1.026 69 Q CA 1.042 56.831 55.803 -0.024 0.000 0.924 69 Q CB 0.883 29.613 28.738 -0.014 0.000 1.256 69 Q HN 0.608 nan 8.270 nan 0.000 0.519 70 T N -2.583 111.943 114.554 -0.046 0.000 3.182 70 T HA 0.071 4.421 4.350 -0.000 0.000 0.277 70 T C 0.497 175.122 174.700 -0.125 0.000 1.013 70 T CA -0.402 61.646 62.100 -0.086 0.000 0.900 70 T CB -0.114 68.716 68.868 -0.063 0.000 1.098 70 T HN 0.524 nan 8.240 nan 0.000 0.543 71 N N 0.751 119.410 118.700 -0.068 0.000 2.378 71 N HA 0.134 4.874 4.740 -0.000 0.000 0.243 71 N C -0.437 175.018 175.510 -0.092 0.000 1.137 71 N CA -0.407 52.642 53.050 -0.002 0.000 0.862 71 N CB -0.660 37.896 38.487 0.114 0.000 1.116 71 N HN 0.302 nan 8.380 nan 0.000 0.499 72 c N 0.489 118.900 118.600 -0.315 0.000 2.454 72 c HA 0.633 5.202 4.570 -0.000 0.000 0.336 72 c C -0.756 172.970 174.090 -0.606 0.000 1.189 72 c CA -0.502 55.662 56.329 -0.276 0.000 1.877 72 c CB 0.023 42.432 42.510 -0.168 0.000 2.348 72 c HN 0.406 nan 8.230 nan 0.000 0.508 73 Y N 0.454 120.704 120.300 -0.083 0.000 2.504 73 Y HA 0.512 5.062 4.550 0.000 0.000 0.344 73 Y C -0.110 175.717 175.900 -0.123 0.000 1.023 73 Y CA -0.566 57.483 58.100 -0.085 0.000 1.020 73 Y CB 1.210 39.624 38.460 -0.077 0.000 1.282 73 Y HN 0.616 nan 8.280 nan 0.000 0.454 74 Q N 1.804 121.618 119.800 0.024 0.000 2.282 74 Q HA 0.541 4.881 4.340 -0.000 0.000 0.260 74 Q C -0.610 175.375 176.000 -0.026 0.000 0.964 74 Q CA -0.875 54.919 55.803 -0.015 0.000 0.880 74 Q CB 1.391 30.117 28.738 -0.019 0.000 1.286 74 Q HN 0.813 nan 8.270 nan 0.000 0.445 75 S N 2.987 118.691 115.700 0.007 0.000 2.564 75 S HA 0.077 4.547 4.470 -0.000 0.000 0.278 75 S C 0.452 175.169 174.600 0.194 0.000 1.333 75 S CA -0.416 57.783 58.200 -0.001 0.000 1.048 75 S CB 0.386 63.601 63.200 0.025 0.000 0.900 75 S HN 0.649 nan 8.310 nan 0.000 0.505 76 Y N 2.302 122.687 120.300 0.141 0.000 2.163 76 Y HA 0.040 4.589 4.550 -0.000 0.000 0.288 76 Y C 1.746 177.771 175.900 0.208 0.000 1.136 76 Y CA 0.292 58.484 58.100 0.152 0.000 1.147 76 Y CB -0.981 37.529 38.460 0.084 0.000 0.987 76 Y HN 0.600 nan 8.280 nan 0.000 0.509 77 S N -0.417 115.430 115.700 0.246 0.000 2.713 77 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 77 S C 0.221 174.695 174.600 -0.209 0.000 1.161 77 S CA -0.637 57.591 58.200 0.047 0.000 0.999 77 S CB 1.296 64.522 63.200 0.043 0.000 1.039 77 S HN 0.297 nan 8.310 nan 0.000 0.548 78 T N -0.122 114.220 114.554 -0.353 0.000 2.913 78 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 78 T C -0.281 174.327 174.700 -0.153 0.000 1.008 78 T CA -0.629 61.227 62.100 -0.407 0.000 1.067 78 T CB 0.131 68.798 68.868 -0.334 0.000 0.996 78 T HN 0.469 nan 8.240 nan 0.000 0.513 79 M N 1.482 121.025 119.600 -0.096 0.000 2.591 79 M HA 0.383 4.863 4.480 -0.000 0.000 0.306 79 M C -0.362 175.930 176.300 -0.014 0.000 1.190 79 M CA -0.887 54.395 55.300 -0.030 0.000 0.889 79 M CB 2.662 35.261 32.600 -0.002 0.000 1.728 79 M HN 0.581 nan 8.290 nan 0.000 0.458 80 S N 3.342 119.048 115.700 0.010 0.000 2.481 80 S HA 0.546 5.016 4.470 -0.000 0.000 0.276 80 S C -0.292 174.291 174.600 -0.030 0.000 1.247 80 S CA -0.599 57.621 58.200 0.034 0.000 1.053 80 S CB -0.412 62.849 63.200 0.100 0.000 0.925 80 S HN 0.558 nan 8.310 nan 0.000 0.491 81 I N -0.142 120.392 120.570 -0.059 0.000 3.145 81 I HA 0.776 4.946 4.170 -0.000 0.000 0.313 81 I C -0.742 175.298 176.117 -0.130 0.000 1.122 81 I CA -0.827 60.358 61.300 -0.191 0.000 0.987 81 I CB 2.550 40.485 38.000 -0.107 0.000 1.236 81 I HN 0.255 nan 8.210 nan 0.000 0.453 82 T N 1.328 115.791 114.554 -0.152 0.000 2.937 82 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 82 T C -1.294 173.412 174.700 0.009 0.000 0.991 82 T CA -0.438 61.648 62.100 -0.022 0.000 0.990 82 T CB 1.076 69.957 68.868 0.022 0.000 0.991 82 T HN 0.507 nan 8.240 nan 0.000 0.440 83 D N 2.041 122.445 120.400 0.007 0.000 2.232 83 D HA 0.331 4.971 4.640 -0.000 0.000 0.242 83 D C -0.397 175.944 176.300 0.068 0.000 1.093 83 D CA -0.195 53.803 54.000 -0.002 0.000 0.845 83 D CB 1.210 42.011 40.800 0.002 0.000 1.124 83 D HN 0.485 nan 8.370 nan 0.000 0.467 84 c N 3.416 122.052 118.600 0.060 0.000 2.264 84 c HA 0.448 5.018 4.570 -0.000 0.000 0.324 84 c C 0.468 174.658 174.090 0.166 0.000 1.267 84 c CA -0.807 55.590 56.329 0.113 0.000 1.618 84 c CB -0.381 42.134 42.510 0.009 0.000 2.278 84 c HN 0.355 nan 8.230 nan 0.000 0.499 85 R N 1.744 122.394 120.500 0.250 0.000 2.437 85 R HA 0.393 4.733 4.340 -0.000 0.000 0.310 85 R C -0.258 176.208 176.300 0.276 0.000 0.955 85 R CA -0.419 55.820 56.100 0.232 0.000 0.851 85 R CB 1.525 31.899 30.300 0.124 0.000 1.161 85 R HN 0.750 nan 8.270 nan 0.000 0.446 86 E N 2.178 122.491 120.200 0.188 0.000 2.415 86 E HA -0.005 4.345 4.350 -0.000 0.000 0.263 86 E C -0.575 175.965 176.600 -0.100 0.000 0.995 86 E CA 0.175 56.478 56.400 -0.162 0.000 0.915 86 E CB 0.714 30.312 29.700 -0.169 0.000 0.951 86 E HN 0.396 nan 8.360 nan 0.000 0.449 87 T N 3.452 117.913 114.554 -0.154 0.000 2.918 87 T HA 0.109 4.458 4.350 -0.000 0.000 0.302 87 T C 1.302 175.963 174.700 -0.066 0.000 1.045 87 T CA -0.018 62.039 62.100 -0.072 0.000 1.114 87 T CB 1.323 70.153 68.868 -0.064 0.000 0.965 87 T HN 0.708 nan 8.240 nan 0.000 0.540 88 G N 0.966 109.747 108.800 -0.032 0.000 2.470 88 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 88 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 88 G C 1.451 176.334 174.900 -0.028 0.000 1.121 88 G CA 0.750 45.836 45.100 -0.024 0.000 0.766 88 G HN 0.738 nan 8.290 nan 0.000 0.553 89 S N -0.660 115.020 115.700 -0.034 0.000 2.556 89 S HA 0.310 4.780 4.470 -0.000 0.000 0.216 89 S C 1.054 175.628 174.600 -0.044 0.000 0.970 89 S CA 0.193 58.375 58.200 -0.030 0.000 0.912 89 S CB 0.284 63.470 63.200 -0.023 0.000 0.790 89 S HN 0.200 nan 8.310 nan 0.000 0.504 90 S N 1.964 117.621 115.700 -0.072 0.000 2.564 90 S HA 0.398 4.868 4.470 -0.000 0.000 0.278 90 S C -0.436 174.132 174.600 -0.054 0.000 1.333 90 S CA -0.327 57.814 58.200 -0.098 0.000 1.048 90 S CB 0.433 63.512 63.200 -0.201 0.000 0.900 90 S HN 0.561 nan 8.310 nan 0.000 0.505 91 K N 3.649 124.030 120.400 -0.032 0.000 2.571 91 K HA 0.144 4.464 4.320 -0.000 0.000 0.252 91 K C -1.635 174.995 176.600 0.050 0.000 0.956 91 K CA -0.712 55.586 56.287 0.018 0.000 0.822 91 K CB 0.903 33.411 32.500 0.013 0.000 1.286 91 K HN 0.728 nan 8.250 nan 0.000 0.439 92 Y N 5.922 126.209 120.300 -0.022 0.000 2.702 92 Y HA 0.034 4.584 4.550 -0.000 0.000 0.336 92 Y C -1.401 174.497 175.900 -0.004 0.000 1.235 92 Y CA -0.506 57.590 58.100 -0.006 0.000 1.492 92 Y CB 0.901 39.362 38.460 0.002 0.000 1.308 92 Y HN 0.535 nan 8.280 nan 0.000 0.589 93 P HA -0.037 nan 4.420 nan 0.000 0.245 93 P C -0.667 176.414 177.300 -0.365 0.000 1.206 93 P CA 0.590 63.104 63.100 -0.976 0.000 0.781 93 P CB 0.306 31.502 31.700 -0.841 0.000 0.994 94 N N 0.852 119.442 118.700 -0.184 0.000 2.807 94 N HA 0.081 4.821 4.740 -0.000 0.000 0.259 94 N C -0.265 175.208 175.510 -0.061 0.000 1.149 94 N CA -0.034 52.959 53.050 -0.095 0.000 1.042 94 N CB -0.629 37.817 38.487 -0.069 0.000 1.367 94 N HN 0.137 nan 8.380 nan 0.000 0.516 95 c N 1.156 119.736 118.600 -0.033 0.000 2.514 95 c HA 0.686 5.256 4.570 -0.000 0.000 0.392 95 c C 1.047 175.072 174.090 -0.109 0.000 1.294 95 c CA -1.000 55.291 56.329 -0.064 0.000 1.957 95 c CB -0.737 41.831 42.510 0.097 0.000 2.541 95 c HN 0.605 nan 8.230 nan 0.000 0.569 96 A N 3.265 125.906 122.820 -0.299 0.000 2.365 96 A HA 0.872 5.192 4.320 -0.000 0.000 0.318 96 A C -1.361 175.966 177.584 -0.430 0.000 1.091 96 A CA -0.363 51.555 52.037 -0.197 0.000 0.763 96 A CB 0.733 19.671 19.000 -0.104 0.000 1.248 96 A HN 0.812 nan 8.150 nan 0.000 0.442 97 Y N 0.312 120.638 120.300 0.043 0.000 2.576 97 Y HA 0.565 5.114 4.550 -0.000 0.000 0.346 97 Y C 0.178 176.113 175.900 0.058 0.000 1.018 97 Y CA -0.717 57.416 58.100 0.056 0.000 1.050 97 Y CB 2.216 40.721 38.460 0.076 0.000 1.280 97 Y HN 0.697 nan 8.280 nan 0.000 0.474 98 K N 0.969 121.506 120.400 0.228 0.000 2.159 98 K HA 0.558 4.878 4.320 -0.000 0.000 0.266 98 K C -1.180 175.522 176.600 0.169 0.000 0.975 98 K CA -0.370 56.007 56.287 0.150 0.000 0.865 98 K CB 1.049 33.610 32.500 0.102 0.000 1.087 98 K HN 0.732 nan 8.250 nan 0.000 0.446 99 T N 2.750 117.386 114.554 0.138 0.000 2.794 99 T HA 0.335 4.685 4.350 -0.000 0.000 0.280 99 T C -0.960 173.785 174.700 0.074 0.000 0.987 99 T CA -0.434 61.745 62.100 0.130 0.000 0.993 99 T CB 1.498 70.454 68.868 0.147 0.000 0.939 99 T HN 0.569 nan 8.240 nan 0.000 0.449 100 T N 3.894 118.482 114.554 0.057 0.000 2.916 100 T HA 0.470 4.819 4.350 -0.000 0.000 0.298 100 T C -0.751 173.953 174.700 0.007 0.000 1.031 100 T CA -0.824 61.293 62.100 0.030 0.000 0.993 100 T CB 1.869 70.758 68.868 0.036 0.000 1.045 100 T HN 0.485 nan 8.240 nan 0.000 0.454 101 Q N 0.813 120.610 119.800 -0.006 0.000 2.377 101 Q HA 0.863 5.203 4.340 -0.000 0.000 0.271 101 Q C -0.884 175.115 176.000 -0.002 0.000 1.077 101 Q CA -1.042 54.754 55.803 -0.013 0.000 0.820 101 Q CB 2.600 31.319 28.738 -0.033 0.000 1.347 101 Q HN 0.873 nan 8.270 nan 0.000 0.444 102 A N 1.748 124.570 122.820 0.002 0.000 2.540 102 A HA 0.575 4.895 4.320 -0.000 0.000 0.291 102 A C -1.781 175.806 177.584 0.005 0.000 1.083 102 A CA -0.779 51.262 52.037 0.006 0.000 0.650 102 A CB 1.371 20.380 19.000 0.014 0.000 1.292 102 A HN 0.665 nan 8.150 nan 0.000 0.435 103 N N 0.377 119.078 118.700 0.002 0.000 2.558 103 N HA 0.561 5.301 4.740 -0.000 0.000 0.242 103 N C -0.946 174.551 175.510 -0.022 0.000 0.979 103 N CA -0.099 52.943 53.050 -0.013 0.000 0.931 103 N CB 0.789 39.264 38.487 -0.020 0.000 1.122 103 N HN 0.549 nan 8.380 nan 0.000 0.508 104 K N 0.624 121.012 120.400 -0.020 0.000 2.480 104 K HA 0.400 4.720 4.320 -0.000 0.000 0.258 104 K C -0.880 175.700 176.600 -0.033 0.000 0.990 104 K CA -0.876 55.411 56.287 -0.000 0.000 0.857 104 K CB 1.685 34.228 32.500 0.072 0.000 1.384 104 K HN 0.436 nan 8.250 nan 0.000 0.446 105 H N 1.629 120.720 119.070 0.035 0.000 2.683 105 H HA 0.193 4.749 4.556 -0.000 0.000 0.339 105 H C 0.125 175.455 175.328 0.003 0.000 1.081 105 H CA 0.028 56.090 56.048 0.022 0.000 1.432 105 H CB 0.658 30.432 29.762 0.019 0.000 1.462 105 H HN 0.476 nan 8.280 nan 0.000 0.557 106 I N 0.357 120.971 120.570 0.074 0.000 2.676 106 I HA 0.528 4.698 4.170 -0.000 0.000 0.309 106 I C -0.462 175.541 176.117 -0.189 0.000 0.990 106 I CA -0.957 60.300 61.300 -0.071 0.000 1.168 106 I CB 1.606 39.583 38.000 -0.039 0.000 1.343 106 I HN 0.344 nan 8.210 nan 0.000 0.482 107 I N 5.191 125.504 120.570 -0.427 0.000 2.468 107 I HA 0.454 4.624 4.170 -0.000 0.000 0.285 107 I C -0.475 175.329 176.117 -0.521 0.000 1.039 107 I CA -0.842 60.251 61.300 -0.345 0.000 1.074 107 I CB 1.924 39.773 38.000 -0.251 0.000 1.228 107 I HN 0.561 nan 8.210 nan 0.000 0.436 108 V N 2.549 122.274 119.914 -0.316 0.000 3.001 108 V HA 0.956 5.076 4.120 -0.000 0.000 0.314 108 V C -0.172 175.861 176.094 -0.102 0.000 1.099 108 V CA -0.741 61.390 62.300 -0.282 0.000 0.989 108 V CB 1.839 33.538 31.823 -0.207 0.000 1.040 108 V HN 0.731 nan 8.190 nan 0.000 0.434 109 A N 1.509 124.291 122.820 -0.063 0.000 2.292 109 A HA 0.798 5.118 4.320 -0.000 0.000 0.319 109 A C -0.132 177.433 177.584 -0.033 0.000 1.206 109 A CA -0.361 51.686 52.037 0.016 0.000 0.835 109 A CB 0.458 19.517 19.000 0.099 0.000 1.164 109 A HN 1.155 nan 8.150 nan 0.000 0.505 110 c N 1.320 119.870 118.600 -0.084 0.000 2.595 110 c HA 0.968 5.538 4.570 -0.000 0.000 0.338 110 c C -0.048 173.775 174.090 -0.446 0.000 1.219 110 c CA -0.380 55.700 56.329 -0.414 0.000 1.811 110 c CB 1.201 43.179 42.510 -0.887 0.000 2.313 110 c HN 1.055 nan 8.230 nan 0.000 0.499 111 E N -0.093 119.808 120.200 -0.498 0.000 2.411 111 E HA 0.540 4.890 4.350 -0.000 0.000 0.279 111 E C -0.386 176.226 176.600 0.020 0.000 1.132 111 E CA -0.222 56.127 56.400 -0.084 0.000 0.876 111 E CB 0.637 30.347 29.700 0.016 0.000 1.335 111 E HN 1.826 nan 8.360 nan 0.000 0.436 112 G N 0.884 109.778 108.800 0.156 0.000 2.698 112 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.225 112 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.225 112 G C -1.094 173.907 174.900 0.167 0.000 1.345 112 G CA -0.186 44.986 45.100 0.120 0.000 0.871 112 G HN 0.963 nan 8.290 nan 0.000 0.540 113 N N 0.910 119.669 118.700 0.098 0.000 2.533 113 N HA 0.595 5.335 4.740 -0.000 0.000 0.289 113 N C -1.580 173.961 175.510 0.053 0.000 1.103 113 N CA -0.719 52.380 53.050 0.082 0.000 0.877 113 N CB 1.319 39.838 38.487 0.054 0.000 1.419 113 N HN 0.752 nan 8.380 nan 0.000 0.517 114 P HA 0.075 nan 4.420 nan 0.000 0.269 114 P C -0.869 176.502 177.300 0.118 0.000 1.215 114 P CA -0.090 63.053 63.100 0.071 0.000 0.780 114 P CB 0.453 32.178 31.700 0.043 0.000 0.898 115 Y N 2.264 122.545 120.300 -0.032 0.000 2.674 115 Y HA 0.260 4.810 4.550 -0.000 0.000 0.354 115 Y C 0.359 176.226 175.900 -0.054 0.000 1.089 115 Y CA -0.305 57.769 58.100 -0.043 0.000 1.444 115 Y CB -0.443 37.973 38.460 -0.072 0.000 1.187 115 Y HN 0.196 nan 8.280 nan 0.000 0.523 116 V N 4.276 124.089 119.914 -0.168 0.000 3.001 116 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 116 V C -2.884 173.083 176.094 -0.212 0.000 1.099 116 V CA -3.396 58.810 62.300 -0.157 0.000 0.989 116 V CB 2.018 33.802 31.823 -0.064 0.000 1.040 116 V HN 0.440 nan 8.190 nan 0.000 0.434 117 P HA 0.280 nan 4.420 nan 0.000 0.271 117 P C 0.496 177.761 177.300 -0.057 0.000 1.220 117 P CA 0.182 63.215 63.100 -0.111 0.000 0.768 117 P CB 1.069 32.726 31.700 -0.071 0.000 0.848 118 V N -0.093 119.802 119.914 -0.030 0.000 3.548 118 V HA 0.373 4.493 4.120 -0.000 0.000 0.279 118 V C 0.000 176.158 176.094 0.105 0.000 1.446 118 V CA 0.366 62.678 62.300 0.020 0.000 1.023 118 V CB -0.637 31.188 31.823 0.005 0.000 0.820 118 V HN 0.544 nan 8.190 nan 0.000 0.438 119 H N -0.180 118.880 119.070 -0.016 0.000 3.029 119 H HA 0.550 5.105 4.556 -0.000 0.000 0.358 119 H C -1.869 173.476 175.328 0.029 0.000 1.129 119 H CA -1.141 54.916 56.048 0.013 0.000 1.230 119 H CB 1.763 31.523 29.762 -0.004 0.000 1.827 119 H HN 0.141 nan 8.280 nan 0.000 0.530 120 F N 4.700 124.247 119.950 -0.672 0.000 2.421 120 F HA 0.204 4.731 4.527 -0.000 0.000 0.358 120 F C 0.696 175.965 175.800 -0.885 0.000 1.115 120 F CA -0.045 57.617 58.000 -0.563 0.000 1.160 120 F CB 0.739 39.542 39.000 -0.328 0.000 1.123 120 F HN 0.814 nan 8.300 nan 0.000 0.508 121 D N 3.703 123.624 120.400 -0.797 0.000 2.146 121 D HA 0.342 4.982 4.640 -0.000 0.000 0.209 121 D C -0.020 176.161 176.300 -0.199 0.000 0.973 121 D CA 1.364 55.127 54.000 -0.395 0.000 0.860 121 D CB 0.363 41.024 40.800 -0.231 0.000 1.015 121 D HN 0.619 nan 8.370 nan 0.000 0.465 122 A N -1.523 121.068 122.820 -0.381 0.000 2.483 122 A HA 0.645 4.965 4.320 -0.000 0.000 0.294 122 A C -1.209 176.309 177.584 -0.111 0.000 1.077 122 A CA -0.621 51.370 52.037 -0.077 0.000 0.633 122 A CB 0.958 19.943 19.000 -0.025 0.000 1.318 122 A HN 0.031 nan 8.150 nan 0.000 0.455 123 S N -1.581 114.173 115.700 0.090 0.000 2.634 123 S HA 0.895 5.365 4.470 -0.000 0.000 0.296 123 S C -0.772 173.873 174.600 0.075 0.000 1.104 123 S CA -0.095 58.173 58.200 0.112 0.000 0.920 123 S CB 1.735 65.054 63.200 0.197 0.000 1.111 123 S HN 2.041 nan 8.310 nan 0.000 0.493 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.352 62.300 0.087 0.000 1.235 124 V CB 0.000 31.843 31.823 0.033 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556