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 1w4o_1_B 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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.983 123.195 120.200 0.020 0.000 2.199 2 E HA 0.328 4.673 4.350 -0.009 0.000 0.265 2 E C -0.407 176.212 176.600 0.033 0.000 0.882 2 E CA -0.532 55.883 56.400 0.026 0.000 0.759 2 E CB 1.170 30.885 29.700 0.025 0.000 1.148 2 E HN 0.620 nan 8.360 nan 0.000 0.412 3 T N 1.081 115.657 114.554 0.037 0.000 2.868 3 T HA 0.350 4.695 4.350 -0.009 0.000 0.292 3 T C 1.283 176.018 174.700 0.059 0.000 1.028 3 T CA -0.002 62.123 62.100 0.041 0.000 1.059 3 T CB 1.583 70.474 68.868 0.038 0.000 0.991 3 T HN 0.496 nan 8.240 nan 0.000 0.531 4 A N 1.683 124.539 122.820 0.060 0.000 1.908 4 A HA 0.142 4.456 4.320 -0.009 0.000 0.218 4 A C 2.668 180.324 177.584 0.121 0.000 1.181 4 A CA 1.891 53.980 52.037 0.088 0.000 0.627 4 A CB -1.556 17.485 19.000 0.069 0.000 0.818 4 A HN 1.279 nan 8.150 nan 0.000 0.445 5 A N -0.185 122.684 122.820 0.082 0.000 1.902 5 A HA 0.138 4.453 4.320 -0.009 0.000 0.217 5 A C 2.506 180.185 177.584 0.157 0.000 1.181 5 A CA 2.172 54.264 52.037 0.093 0.000 0.623 5 A CB -0.999 18.023 19.000 0.036 0.000 0.818 5 A HN 1.072 nan 8.150 nan 0.000 0.443 6 A N -0.276 122.609 122.820 0.109 0.000 1.898 6 A HA -0.151 4.163 4.320 -0.009 0.000 0.216 6 A C 2.132 179.778 177.584 0.103 0.000 1.181 6 A CA 1.967 54.061 52.037 0.096 0.000 0.620 6 A CB -0.452 18.584 19.000 0.060 0.000 0.819 6 A HN 0.563 nan 8.150 nan 0.000 0.442 7 K N -1.433 119.031 120.400 0.108 0.000 2.057 7 K HA -0.174 4.141 4.320 -0.009 0.000 0.207 7 K C 1.790 178.455 176.600 0.107 0.000 1.049 7 K CA 1.668 58.006 56.287 0.084 0.000 0.931 7 K CB -0.348 32.207 32.500 0.091 0.000 0.714 7 K HN 0.403 nan 8.250 nan 0.000 0.440 8 F N 2.149 122.144 119.950 0.074 0.000 2.126 8 F HA -0.174 4.349 4.527 -0.008 0.000 0.299 8 F C 1.823 177.685 175.800 0.102 0.000 1.096 8 F CA 1.780 59.871 58.000 0.152 0.000 1.255 8 F CB 0.007 39.094 39.000 0.145 0.000 0.997 8 F HN 0.138 nan 8.300 nan 0.000 0.479 9 E N -0.182 120.131 120.200 0.189 0.000 2.106 9 E HA -0.241 4.103 4.350 -0.009 0.000 0.192 9 E C 2.311 178.890 176.600 -0.036 0.000 0.984 9 E CA 1.064 57.512 56.400 0.081 0.000 0.806 9 E CB -0.247 29.534 29.700 0.135 0.000 0.750 9 E HN 0.399 nan 8.360 nan 0.000 0.458 10 R N 0.993 121.470 120.500 -0.038 0.000 2.075 10 R HA -0.160 4.175 4.340 -0.009 0.000 0.232 10 R C 2.112 178.332 176.300 -0.133 0.000 1.126 10 R CA 1.569 57.634 56.100 -0.058 0.000 0.963 10 R CB 0.081 30.356 30.300 -0.041 0.000 0.858 10 R HN 0.171 nan 8.270 nan 0.000 0.435 11 Q N -1.435 118.172 119.800 -0.321 0.000 2.212 11 Q HA -0.061 4.273 4.340 -0.009 0.000 0.199 11 Q C 0.938 176.306 176.000 -1.052 0.000 0.950 11 Q CA 0.846 56.241 55.803 -0.680 0.000 0.863 11 Q CB 0.441 28.611 28.738 -0.946 0.000 0.944 11 Q HN 0.603 nan 8.270 nan 0.000 0.465 12 H N -1.885 116.874 119.070 -0.520 0.000 3.058 12 H HA 0.262 4.813 4.556 -0.009 0.000 0.266 12 H C 0.019 175.167 175.328 -0.300 0.000 1.135 12 H CA -0.028 55.645 56.048 -0.625 0.000 1.174 12 H CB 0.900 30.055 29.762 -1.013 0.000 1.581 12 H HN 0.095 nan 8.280 nan 0.000 0.553 13 M N 1.452 121.006 119.600 -0.076 0.000 2.180 13 M HA 0.215 4.689 4.480 -0.009 0.000 0.350 13 M C -0.610 175.723 176.300 0.056 0.000 1.125 13 M CA -0.297 55.017 55.300 0.022 0.000 1.031 13 M CB 1.514 34.144 32.600 0.050 0.000 1.623 13 M HN 0.023 nan 8.290 nan 0.000 0.451 14 D N 0.888 121.309 120.400 0.034 0.000 2.586 14 D HA 0.298 4.933 4.640 -0.009 0.000 0.254 14 D C -0.061 176.293 176.300 0.089 0.000 1.248 14 D CA 0.010 54.023 54.000 0.022 0.000 0.843 14 D CB 0.830 41.613 40.800 -0.029 0.000 1.332 14 D HN 0.412 nan 8.370 nan 0.000 0.523 15 S N -0.194 115.552 115.700 0.076 0.000 2.603 15 S HA -0.071 4.393 4.470 -0.009 0.000 0.220 15 S C 2.028 176.677 174.600 0.082 0.000 0.967 15 S CA 0.617 58.870 58.200 0.088 0.000 0.920 15 S CB 0.070 63.310 63.200 0.066 0.000 0.773 15 S HN 0.593 nan 8.310 nan 0.000 0.529 16 S N 1.763 117.509 115.700 0.076 0.000 2.368 16 S HA -0.069 4.395 4.470 -0.009 0.000 0.224 16 S C 1.127 175.758 174.600 0.052 0.000 1.029 16 S CA 0.958 59.190 58.200 0.052 0.000 0.988 16 S CB -0.701 62.521 63.200 0.036 0.000 0.838 16 S HN 0.549 nan 8.310 nan 0.000 0.462 17 T N -0.403 114.201 114.554 0.084 0.000 2.912 17 T HA 0.617 4.961 4.350 -0.009 0.000 0.288 17 T C 0.793 175.454 174.700 -0.065 0.000 1.030 17 T CA -0.220 61.878 62.100 -0.004 0.000 1.020 17 T CB 1.837 70.674 68.868 -0.052 0.000 1.056 17 T HN 0.227 nan 8.240 nan 0.000 0.480 18 S N 0.269 115.884 115.700 -0.142 0.000 2.561 18 S HA 0.514 4.978 4.470 -0.009 0.000 0.225 18 S C 0.827 175.205 174.600 -0.371 0.000 0.977 18 S CA 0.027 58.138 58.200 -0.149 0.000 0.926 18 S CB -0.592 62.553 63.200 -0.093 0.000 0.769 18 S HN 1.489 nan 8.310 nan 0.000 0.533 19 A N 0.103 122.490 122.820 -0.720 0.000 2.410 19 A HA 0.748 5.062 4.320 -0.009 0.000 0.300 19 A C -1.142 175.883 177.584 -0.931 0.000 1.077 19 A CA -0.541 50.918 52.037 -0.964 0.000 0.610 19 A CB -0.121 18.636 19.000 -0.405 0.000 1.371 19 A HN 1.023 nan 8.150 nan 0.000 0.510 20 A N 0.358 122.755 122.820 -0.705 0.000 2.331 20 A HA 0.658 4.972 4.320 -0.009 0.000 0.283 20 A C 0.779 178.170 177.584 -0.322 0.000 1.142 20 A CA 0.531 52.139 52.037 -0.714 0.000 0.812 20 A CB 0.123 18.762 19.000 -0.602 0.000 1.074 20 A HN 1.163 nan 8.150 nan 0.000 0.497 21 S N 0.856 116.452 115.700 -0.173 0.000 2.407 21 S HA 0.157 4.622 4.470 -0.009 0.000 0.160 21 S C 1.326 175.922 174.600 -0.008 0.000 1.066 21 S CA 0.444 58.609 58.200 -0.058 0.000 1.501 21 S CB -0.553 62.645 63.200 -0.003 0.000 0.675 21 S HN 1.140 nan 8.310 nan 0.000 0.421 22 S N 1.321 117.045 115.700 0.040 0.000 2.596 22 S HA 0.190 4.654 4.470 -0.009 0.000 0.260 22 S C 0.722 175.366 174.600 0.073 0.000 1.336 22 S CA -0.482 57.745 58.200 0.045 0.000 0.993 22 S CB 0.595 63.822 63.200 0.044 0.000 0.923 22 S HN 0.282 nan 8.310 nan 0.000 0.567 23 S N 1.108 116.845 115.700 0.060 0.000 2.603 23 S HA 0.065 4.529 4.470 -0.009 0.000 0.229 23 S C 0.753 175.412 174.600 0.098 0.000 0.972 23 S CA 0.037 58.282 58.200 0.075 0.000 0.935 23 S CB -0.641 62.591 63.200 0.054 0.000 0.769 23 S HN 0.661 nan 8.310 nan 0.000 0.536 24 N N 0.041 118.798 118.700 0.096 0.000 2.203 24 N HA 0.121 4.856 4.740 -0.009 0.000 0.207 24 N C 0.846 176.404 175.510 0.081 0.000 1.130 24 N CA -0.083 53.016 53.050 0.082 0.000 0.861 24 N CB 0.020 38.535 38.487 0.046 0.000 1.005 24 N HN 0.462 nan 8.380 nan 0.000 0.507 25 Y N 1.461 121.759 120.300 -0.004 0.000 2.114 25 Y HA -0.331 4.214 4.550 -0.009 0.000 0.282 25 Y C 2.264 178.131 175.900 -0.056 0.000 1.165 25 Y CA 1.710 59.787 58.100 -0.038 0.000 1.148 25 Y CB -0.404 38.038 38.460 -0.028 0.000 0.972 25 Y HN 0.047 nan 8.280 nan 0.000 0.504 26 c N 0.984 119.632 118.600 0.080 0.000 2.429 26 c HA -0.178 4.386 4.570 -0.009 0.000 0.277 26 c C 2.527 176.546 174.090 -0.119 0.000 1.262 26 c CA 1.245 57.553 56.329 -0.035 0.000 1.733 26 c CB -1.357 41.223 42.510 0.117 0.000 2.010 26 c HN 0.652 nan 8.230 nan 0.000 0.483 27 N N 0.546 119.265 118.700 0.032 0.000 2.120 27 N HA -0.162 4.572 4.740 -0.009 0.000 0.188 27 N C 1.896 177.387 175.510 -0.031 0.000 1.024 27 N CA 1.112 54.218 53.050 0.092 0.000 0.852 27 N CB -0.593 37.961 38.487 0.111 0.000 1.003 27 N HN 0.615 nan 8.380 nan 0.000 0.424 28 Q N 0.320 120.048 119.800 -0.119 0.000 2.049 28 Q HA 0.012 4.346 4.340 -0.009 0.000 0.198 28 Q C 1.839 177.683 176.000 -0.259 0.000 0.971 28 Q CA 0.822 56.526 55.803 -0.165 0.000 0.833 28 Q CB 0.009 28.643 28.738 -0.174 0.000 0.896 28 Q HN 0.209 nan 8.270 nan 0.000 0.434 29 M N 0.091 119.413 119.600 -0.464 0.000 2.086 29 M HA -0.138 4.337 4.480 -0.009 0.000 0.261 29 M C 2.164 178.289 176.300 -0.293 0.000 1.067 29 M CA 1.185 56.132 55.300 -0.589 0.000 1.116 29 M CB -0.906 30.958 32.600 -1.227 0.000 1.348 29 M HN 0.231 nan 8.290 nan 0.000 0.407 30 M N -0.233 119.246 119.600 -0.202 0.000 2.149 30 M HA -0.200 4.275 4.480 -0.009 0.000 0.261 30 M C 2.072 178.336 176.300 -0.061 0.000 1.064 30 M CA 1.517 56.744 55.300 -0.122 0.000 1.102 30 M CB -1.302 31.074 32.600 -0.374 0.000 1.369 30 M HN 0.290 nan 8.290 nan 0.000 0.408 31 K N 0.514 120.880 120.400 -0.057 0.000 2.031 31 K HA -0.116 4.199 4.320 -0.009 0.000 0.205 31 K C 2.094 178.670 176.600 -0.041 0.000 1.049 31 K CA 1.837 58.112 56.287 -0.019 0.000 0.939 31 K CB -0.029 32.464 32.500 -0.012 0.000 0.717 31 K HN 0.342 nan 8.250 nan 0.000 0.438 32 S N 0.281 115.931 115.700 -0.084 0.000 2.442 32 S HA -0.050 4.414 4.470 -0.009 0.000 0.236 32 S C 1.470 176.029 174.600 -0.067 0.000 1.007 32 S CA 0.530 58.679 58.200 -0.084 0.000 0.965 32 S CB -0.126 62.998 63.200 -0.127 0.000 0.773 32 S HN 0.234 nan 8.310 nan 0.000 0.504 33 R N 1.433 121.898 120.500 -0.059 0.000 2.426 33 R HA 0.291 4.625 4.340 -0.009 0.000 0.263 33 R C -0.105 176.178 176.300 -0.029 0.000 0.961 33 R CA -0.063 56.016 56.100 -0.035 0.000 1.086 33 R CB -1.084 29.221 30.300 0.009 0.000 1.186 33 R HN 0.401 nan 8.270 nan 0.000 0.537 34 N N 0.530 119.218 118.700 -0.020 0.000 2.747 34 N HA -0.181 4.553 4.740 -0.009 0.000 0.249 34 N C 0.199 175.707 175.510 -0.004 0.000 1.107 34 N CA 0.599 53.646 53.050 -0.006 0.000 0.707 34 N CB -1.440 37.042 38.487 -0.007 0.000 1.054 34 N HN 0.310 nan 8.380 nan 0.000 0.555 35 L N -0.175 121.043 121.223 -0.008 0.000 2.629 35 L HA 0.116 4.451 4.340 -0.009 0.000 0.230 35 L C 1.363 178.266 176.870 0.055 0.000 1.151 35 L CA 1.096 55.930 54.840 -0.009 0.000 0.924 35 L CB -0.026 41.995 42.059 -0.062 0.000 1.137 35 L HN 0.295 nan 8.230 nan 0.000 0.457 36 T N -6.023 108.583 114.554 0.087 0.000 3.399 36 T HA 0.100 4.444 4.350 -0.009 0.000 0.305 36 T C 1.261 176.077 174.700 0.195 0.000 0.983 36 T CA -0.471 61.732 62.100 0.170 0.000 0.967 36 T CB 0.501 69.495 68.868 0.210 0.000 1.186 36 T HN -0.137 nan 8.240 nan 0.000 0.504 37 K N 2.998 123.463 120.400 0.108 0.000 1.969 37 K HA -0.099 4.215 4.320 -0.009 0.000 0.220 37 K C 1.755 178.426 176.600 0.118 0.000 1.040 37 K CA 2.338 58.690 56.287 0.109 0.000 0.981 37 K CB -0.598 31.929 32.500 0.045 0.000 0.746 37 K HN 0.580 nan 8.250 nan 0.000 0.444 38 D N 0.583 120.961 120.400 -0.037 0.000 2.234 38 D HA -0.097 4.537 4.640 -0.009 0.000 0.205 38 D C 0.627 176.538 176.300 -0.649 0.000 0.962 38 D CA 0.439 54.325 54.000 -0.189 0.000 0.855 38 D CB 0.268 40.994 40.800 -0.124 0.000 0.951 38 D HN 0.355 nan 8.370 nan 0.000 0.500 39 R N -1.477 118.717 120.500 -0.511 0.000 2.728 39 R HA 0.490 4.825 4.340 -0.009 0.000 0.274 39 R C -1.467 174.745 176.300 -0.146 0.000 1.030 39 R CA -0.889 54.859 56.100 -0.587 0.000 0.876 39 R CB 0.517 30.616 30.300 -0.336 0.000 1.259 39 R HN -0.106 nan 8.270 nan 0.000 0.468 40 c N 1.567 120.157 118.600 -0.017 0.000 2.349 40 c HA 0.290 4.854 4.570 -0.009 0.000 0.348 40 c C 0.451 174.609 174.090 0.115 0.000 1.223 40 c CA -0.401 56.004 56.329 0.127 0.000 1.746 40 c CB -0.310 42.252 42.510 0.085 0.000 2.360 40 c HN 0.704 nan 8.230 nan 0.000 0.533 41 K N 4.816 125.312 120.400 0.160 0.000 2.402 41 K HA 0.083 4.398 4.320 -0.009 0.000 0.285 41 K C -1.598 175.124 176.600 0.203 0.000 1.054 41 K CA -0.745 55.607 56.287 0.109 0.000 1.001 41 K CB 0.677 33.199 32.500 0.038 0.000 0.946 41 K HN 0.352 nan 8.250 nan 0.000 0.473 42 P HA -0.172 nan 4.420 nan 0.000 0.215 42 P C -0.586 176.817 177.300 0.171 0.000 1.157 42 P CA 0.792 63.971 63.100 0.130 0.000 0.868 42 P CB 0.290 32.028 31.700 0.063 0.000 0.788 43 V N -1.051 118.921 119.914 0.097 0.000 2.760 43 V HA 0.533 4.647 4.120 -0.009 0.000 0.309 43 V C -0.668 175.399 176.094 -0.044 0.000 1.077 43 V CA -0.589 61.741 62.300 0.050 0.000 0.910 43 V CB 1.902 33.750 31.823 0.041 0.000 1.008 43 V HN -0.036 nan 8.190 nan 0.000 0.424 44 N N 1.149 119.765 118.700 -0.140 0.000 2.431 44 N HA 0.573 5.307 4.740 -0.009 0.000 0.275 44 N C -1.258 173.976 175.510 -0.460 0.000 1.091 44 N CA -0.264 52.589 53.050 -0.327 0.000 0.922 44 N CB 2.402 40.598 38.487 -0.484 0.000 1.666 44 N HN 0.639 nan 8.380 nan 0.000 0.484 45 T N 2.436 116.628 114.554 -0.603 0.000 2.823 45 T HA 0.542 4.886 4.350 -0.009 0.000 0.279 45 T C -1.086 173.162 174.700 -0.753 0.000 0.998 45 T CA -0.157 61.547 62.100 -0.660 0.000 0.994 45 T CB 0.271 68.575 68.868 -0.939 0.000 0.960 45 T HN 0.247 nan 8.240 nan 0.000 0.448 46 F N 1.639 121.417 119.950 -0.286 0.000 2.469 46 F HA 0.572 5.093 4.527 -0.010 0.000 0.332 46 F C -0.006 175.559 175.800 -0.393 0.000 1.103 46 F CA -1.058 56.763 58.000 -0.300 0.000 0.979 46 F CB 1.507 40.392 39.000 -0.192 0.000 1.137 46 F HN 0.177 nan 8.300 nan 0.000 0.463 47 V N 3.401 123.233 119.914 -0.138 0.000 2.398 47 V HA 0.230 4.344 4.120 -0.009 0.000 0.286 47 V C -0.065 175.917 176.094 -0.187 0.000 1.026 47 V CA -0.817 61.409 62.300 -0.122 0.000 0.868 47 V CB 1.020 32.875 31.823 0.053 0.000 0.982 47 V HN 0.632 nan 8.190 nan 0.000 0.443 48 H N 4.196 123.307 119.070 0.068 0.000 2.553 48 H HA 0.473 5.023 4.556 -0.010 0.000 0.222 48 H C -0.174 175.178 175.328 0.039 0.000 1.779 48 H CA -0.142 55.928 56.048 0.038 0.000 1.241 48 H CB 0.236 29.993 29.762 -0.008 0.000 1.647 48 H HN 0.642 nan 8.280 nan 0.000 0.523 49 E N 0.526 120.798 120.200 0.121 0.000 2.433 49 E HA 0.213 4.557 4.350 -0.009 0.000 0.273 49 E C -0.058 176.594 176.600 0.086 0.000 0.950 49 E CA -0.794 55.664 56.400 0.097 0.000 0.796 49 E CB 1.765 31.519 29.700 0.090 0.000 1.330 49 E HN 0.327 nan 8.360 nan 0.000 0.455 50 S N 0.073 115.816 115.700 0.071 0.000 2.579 50 S HA 0.053 4.517 4.470 -0.009 0.000 0.275 50 S C 1.157 175.801 174.600 0.072 0.000 1.345 50 S CA -0.525 57.714 58.200 0.064 0.000 1.031 50 S CB 0.631 63.861 63.200 0.050 0.000 0.892 50 S HN 0.524 nan 8.310 nan 0.000 0.529 51 L N 2.341 123.607 121.223 0.072 0.000 2.083 51 L HA 0.037 4.371 4.340 -0.009 0.000 0.209 51 L C 2.541 179.447 176.870 0.059 0.000 1.083 51 L CA 2.292 57.181 54.840 0.082 0.000 0.752 51 L CB -1.582 40.522 42.059 0.075 0.000 0.899 51 L HN 0.957 nan 8.230 nan 0.000 0.433 52 A N -0.815 122.031 122.820 0.044 0.000 1.877 52 A HA -0.221 4.093 4.320 -0.009 0.000 0.216 52 A C 2.028 179.628 177.584 0.026 0.000 1.186 52 A CA 1.920 53.974 52.037 0.030 0.000 0.620 52 A CB -0.806 18.211 19.000 0.027 0.000 0.822 52 A HN 0.514 nan 8.150 nan 0.000 0.443 53 D N -0.331 120.092 120.400 0.038 0.000 2.117 53 D HA -0.091 4.543 4.640 -0.009 0.000 0.198 53 D C 2.101 178.421 176.300 0.033 0.000 0.982 53 D CA 1.457 55.480 54.000 0.037 0.000 0.828 53 D CB -0.385 40.444 40.800 0.049 0.000 0.967 53 D HN 0.224 nan 8.370 nan 0.000 0.464 54 V N 0.923 120.870 119.914 0.056 0.000 2.358 54 V HA -0.225 3.890 4.120 -0.009 0.000 0.246 54 V C 2.440 178.531 176.094 -0.004 0.000 1.047 54 V CA 1.480 63.821 62.300 0.068 0.000 1.035 54 V CB -0.508 31.412 31.823 0.163 0.000 0.658 54 V HN 0.188 nan 8.190 nan 0.000 0.452 55 Q N -0.165 119.626 119.800 -0.015 0.000 2.167 55 Q HA -0.112 4.222 4.340 -0.009 0.000 0.202 55 Q C 2.350 178.289 176.000 -0.102 0.000 0.970 55 Q CA 1.496 57.253 55.803 -0.077 0.000 0.855 55 Q CB -0.358 28.353 28.738 -0.044 0.000 0.911 55 Q HN 0.676 nan 8.270 nan 0.000 0.438 56 A N 0.326 123.108 122.820 -0.063 0.000 2.067 56 A HA -0.096 4.219 4.320 -0.009 0.000 0.219 56 A C 2.196 179.702 177.584 -0.129 0.000 1.158 56 A CA 0.803 52.797 52.037 -0.071 0.000 0.661 56 A CB -0.389 18.595 19.000 -0.026 0.000 0.801 56 A HN 0.205 nan 8.150 nan 0.000 0.452 57 V N -0.862 118.969 119.914 -0.138 0.000 2.568 57 V HA -0.317 3.797 4.120 -0.009 0.000 0.253 57 V C 2.300 178.219 176.094 -0.292 0.000 1.072 57 V CA 1.822 64.014 62.300 -0.179 0.000 1.084 57 V CB -1.204 30.551 31.823 -0.115 0.000 0.676 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N -0.039 118.330 118.600 -0.385 0.000 2.443 58 c HA -0.023 4.541 4.570 -0.009 0.000 0.290 58 c C 2.219 175.856 174.090 -0.755 0.000 1.476 58 c CA 0.974 56.864 56.329 -0.731 0.000 1.772 58 c CB -1.426 40.745 42.510 -0.566 0.000 1.714 58 c HN 0.557 nan 8.230 nan 0.000 0.562 59 S N -0.634 114.836 115.700 -0.383 0.000 2.663 59 S HA 0.148 4.612 4.470 -0.009 0.000 0.243 59 S C 0.634 175.155 174.600 -0.131 0.000 1.009 59 S CA -0.199 57.880 58.200 -0.201 0.000 0.988 59 S CB 0.273 63.421 63.200 -0.088 0.000 0.896 59 S HN 0.680 nan 8.310 nan 0.000 0.502 60 Q N 1.326 120.990 119.800 -0.227 0.000 3.071 60 Q HA 0.357 4.691 4.340 -0.009 0.000 0.204 60 Q C 0.045 175.954 176.000 -0.152 0.000 1.165 60 Q CA -0.704 54.804 55.803 -0.491 0.000 0.372 60 Q CB 0.293 28.423 28.738 -1.013 0.000 5.650 60 Q HN 0.059 nan 8.270 nan 0.000 0.309 61 K N 2.584 122.820 120.400 -0.274 0.000 2.278 61 K HA 0.030 4.345 4.320 -0.009 0.000 0.289 61 K C -0.593 176.024 176.600 0.029 0.000 1.080 61 K CA 0.074 56.396 56.287 0.058 0.000 0.934 61 K CB -0.150 32.409 32.500 0.097 0.000 1.093 61 K HN 0.374 nan 8.250 nan 0.000 0.459 62 N N 3.896 122.594 118.700 -0.003 0.000 2.452 62 N HA 0.052 4.786 4.740 -0.009 0.000 0.266 62 N C -0.612 174.743 175.510 -0.258 0.000 1.209 62 N CA -0.328 52.508 53.050 -0.357 0.000 0.929 62 N CB 0.653 39.001 38.487 -0.232 0.000 1.063 62 N HN 0.334 nan 8.380 nan 0.000 0.472 63 V N 0.497 120.213 119.914 -0.331 0.000 3.130 63 V HA 0.826 4.941 4.120 -0.009 0.000 0.310 63 V C -0.225 175.751 176.094 -0.197 0.000 1.158 63 V CA -1.181 61.001 62.300 -0.196 0.000 1.029 63 V CB 1.031 32.770 31.823 -0.140 0.000 1.057 63 V HN 0.676 nan 8.190 nan 0.000 0.436 64 A N 0.720 123.464 122.820 -0.127 0.000 2.371 64 A HA 0.632 4.946 4.320 -0.009 0.000 0.257 64 A C 0.386 177.916 177.584 -0.089 0.000 1.089 64 A CA -0.128 51.847 52.037 -0.103 0.000 0.794 64 A CB 0.032 18.990 19.000 -0.070 0.000 1.029 64 A HN 1.195 nan 8.150 nan 0.000 0.488 65 c N 1.052 119.607 118.600 -0.076 0.000 2.480 65 c HA 0.258 4.822 4.570 -0.009 0.000 0.358 65 c C 2.057 176.128 174.090 -0.031 0.000 1.309 65 c CA -0.593 55.707 56.329 -0.048 0.000 2.465 65 c CB 0.535 43.020 42.510 -0.041 0.000 2.379 65 c HN 1.024 nan 8.230 nan 0.000 0.642 66 K N 1.416 121.812 120.400 -0.007 0.000 2.103 66 K HA -0.163 4.151 4.320 -0.009 0.000 0.207 66 K C 1.334 177.926 176.600 -0.014 0.000 1.048 66 K CA 1.934 58.221 56.287 -0.001 0.000 0.930 66 K CB -0.293 32.224 32.500 0.029 0.000 0.716 66 K HN 0.763 nan 8.250 nan 0.000 0.444 67 N N -0.212 118.470 118.700 -0.029 0.000 2.521 67 N HA -0.024 4.711 4.740 -0.009 0.000 0.188 67 N C 0.986 176.475 175.510 -0.036 0.000 1.146 67 N CA 1.032 54.059 53.050 -0.038 0.000 0.893 67 N CB 0.394 38.843 38.487 -0.064 0.000 0.975 67 N HN 0.278 nan 8.380 nan 0.000 0.451 68 G N -1.155 107.624 108.800 -0.035 0.000 2.217 68 G HA2 -0.309 3.645 3.960 -0.009 0.000 0.246 68 G HA3 -0.309 3.645 3.960 -0.009 0.000 0.246 68 G C -0.150 174.727 174.900 -0.039 0.000 0.990 68 G CA 0.172 45.252 45.100 -0.034 0.000 0.627 68 G HN 0.507 nan 8.290 nan 0.000 0.522 69 Q N 0.319 120.092 119.800 -0.044 0.000 2.417 69 Q HA 0.468 4.802 4.340 -0.009 0.000 0.241 69 Q C 1.281 177.247 176.000 -0.056 0.000 1.008 69 Q CA 0.738 56.515 55.803 -0.043 0.000 0.901 69 Q CB 0.571 29.284 28.738 -0.042 0.000 1.259 69 Q HN 0.480 nan 8.270 nan 0.000 0.489 70 T N -2.270 112.252 114.554 -0.054 0.000 3.243 70 T HA 0.074 4.418 4.350 -0.009 0.000 0.264 70 T C 0.305 174.936 174.700 -0.115 0.000 1.000 70 T CA -0.526 61.523 62.100 -0.087 0.000 0.901 70 T CB -0.254 68.573 68.868 -0.068 0.000 1.083 70 T HN 0.613 nan 8.240 nan 0.000 0.559 71 N N 0.314 118.970 118.700 -0.074 0.000 2.380 71 N HA 0.155 4.889 4.740 -0.009 0.000 0.255 71 N C -0.454 175.013 175.510 -0.072 0.000 1.158 71 N CA -0.442 52.605 53.050 -0.005 0.000 0.878 71 N CB -0.586 37.968 38.487 0.112 0.000 1.138 71 N HN 0.277 nan 8.380 nan 0.000 0.509 72 c N 0.643 119.078 118.600 -0.274 0.000 2.365 72 c HA 0.604 5.168 4.570 -0.009 0.000 0.349 72 c C -0.770 172.991 174.090 -0.548 0.000 1.191 72 c CA -0.290 55.900 56.329 -0.232 0.000 2.114 72 c CB -0.192 42.228 42.510 -0.149 0.000 2.367 72 c HN 0.426 nan 8.230 nan 0.000 0.530 73 Y N 0.832 121.060 120.300 -0.120 0.000 2.470 73 Y HA 0.441 4.985 4.550 -0.010 0.000 0.341 73 Y C -0.073 175.734 175.900 -0.155 0.000 1.021 73 Y CA -0.485 57.537 58.100 -0.130 0.000 1.025 73 Y CB 1.094 39.468 38.460 -0.142 0.000 1.266 73 Y HN 0.576 nan 8.280 nan 0.000 0.448 74 Q N 2.324 122.110 119.800 -0.024 0.000 2.256 74 Q HA 0.468 4.803 4.340 -0.009 0.000 0.257 74 Q C -0.512 175.447 176.000 -0.069 0.000 0.936 74 Q CA -0.749 55.021 55.803 -0.054 0.000 0.903 74 Q CB 1.432 30.130 28.738 -0.068 0.000 1.263 74 Q HN 0.844 nan 8.270 nan 0.000 0.440 75 S N 3.202 118.897 115.700 -0.008 0.000 2.549 75 S HA 0.052 4.516 4.470 -0.009 0.000 0.283 75 S C 0.488 175.185 174.600 0.161 0.000 1.320 75 S CA -0.354 57.854 58.200 0.014 0.000 1.058 75 S CB 0.313 63.567 63.200 0.090 0.000 0.882 75 S HN 0.631 nan 8.310 nan 0.000 0.498 76 Y N 2.191 122.575 120.300 0.140 0.000 2.200 76 Y HA 0.070 4.614 4.550 -0.009 0.000 0.290 76 Y C 1.692 177.753 175.900 0.269 0.000 1.137 76 Y CA 0.268 58.451 58.100 0.138 0.000 1.163 76 Y CB -0.801 37.710 38.460 0.085 0.000 0.988 76 Y HN 0.581 nan 8.280 nan 0.000 0.518 77 S N -0.291 115.624 115.700 0.357 0.000 2.654 77 S HA 0.352 4.817 4.470 -0.009 0.000 0.283 77 S C 0.313 174.910 174.600 -0.007 0.000 1.180 77 S CA -0.665 57.646 58.200 0.186 0.000 1.021 77 S CB 1.224 64.494 63.200 0.117 0.000 1.018 77 S HN 0.319 nan 8.310 nan 0.000 0.532 78 T N 0.046 114.455 114.554 -0.242 0.000 2.868 78 T HA 0.627 4.971 4.350 -0.009 0.000 0.292 78 T C -0.215 174.426 174.700 -0.098 0.000 1.028 78 T CA -0.532 61.356 62.100 -0.353 0.000 1.059 78 T CB 0.093 68.769 68.868 -0.320 0.000 0.991 78 T HN 0.488 nan 8.240 nan 0.000 0.531 79 M N 1.471 121.044 119.600 -0.045 0.000 2.572 79 M HA 0.383 4.857 4.480 -0.009 0.000 0.299 79 M C 0.016 176.343 176.300 0.046 0.000 1.205 79 M CA -0.932 54.383 55.300 0.026 0.000 0.876 79 M CB 2.644 35.284 32.600 0.066 0.000 1.728 79 M HN 0.751 nan 8.290 nan 0.000 0.458 80 S N 3.879 119.624 115.700 0.076 0.000 2.455 80 S HA 0.506 4.971 4.470 -0.009 0.000 0.278 80 S C -0.545 174.168 174.600 0.187 0.000 1.216 80 S CA -0.645 57.624 58.200 0.115 0.000 1.055 80 S CB -0.154 63.114 63.200 0.114 0.000 0.939 80 S HN 0.551 nan 8.310 nan 0.000 0.494 81 I N 2.308 122.978 120.570 0.167 0.000 2.934 81 I HA 0.644 4.808 4.170 -0.009 0.000 0.306 81 I C -0.943 175.257 176.117 0.138 0.000 1.110 81 I CA -0.650 60.717 61.300 0.112 0.000 1.019 81 I CB 1.374 39.408 38.000 0.057 0.000 1.227 81 I HN 0.407 nan 8.210 nan 0.000 0.434 82 T N 2.728 117.332 114.554 0.084 0.000 2.840 82 T HA 0.344 4.688 4.350 -0.009 0.000 0.287 82 T C -0.878 173.881 174.700 0.098 0.000 0.991 82 T CA -0.106 62.069 62.100 0.126 0.000 0.964 82 T CB 1.030 70.005 68.868 0.178 0.000 0.954 82 T HN 0.594 nan 8.240 nan 0.000 0.438 83 D N 1.632 122.073 120.400 0.068 0.000 2.249 83 D HA 0.421 5.056 4.640 -0.009 0.000 0.246 83 D C -0.622 175.726 176.300 0.080 0.000 1.114 83 D CA -0.106 53.913 54.000 0.032 0.000 0.854 83 D CB 0.543 41.363 40.800 0.033 0.000 1.132 83 D HN 0.491 nan 8.370 nan 0.000 0.461 84 c N 3.773 122.400 118.600 0.045 0.000 2.281 84 c HA 0.585 5.150 4.570 -0.009 0.000 0.323 84 c C 0.111 174.276 174.090 0.126 0.000 1.270 84 c CA -0.730 55.648 56.329 0.081 0.000 1.559 84 c CB -0.147 42.343 42.510 -0.033 0.000 2.239 84 c HN 0.577 nan 8.230 nan 0.000 0.488 85 R N 2.168 122.805 120.500 0.228 0.000 2.480 85 R HA 0.362 4.696 4.340 -0.009 0.000 0.306 85 R C -0.236 176.228 176.300 0.274 0.000 0.958 85 R CA -0.228 56.005 56.100 0.221 0.000 0.861 85 R CB 0.847 31.219 30.300 0.120 0.000 1.171 85 R HN 0.849 nan 8.270 nan 0.000 0.445 86 E N 2.445 122.760 120.200 0.192 0.000 2.392 86 E HA 0.029 4.373 4.350 -0.009 0.000 0.264 86 E C -0.443 176.108 176.600 -0.082 0.000 1.024 86 E CA -0.188 56.120 56.400 -0.152 0.000 0.903 86 E CB 0.718 30.285 29.700 -0.222 0.000 0.963 86 E HN 0.690 nan 8.360 nan 0.000 0.432 87 T N 1.054 115.531 114.554 -0.127 0.000 2.813 87 T HA 0.226 4.570 4.350 -0.009 0.000 0.297 87 T C 1.256 175.924 174.700 -0.054 0.000 1.036 87 T CA -0.310 61.755 62.100 -0.059 0.000 1.044 87 T CB 1.394 70.230 68.868 -0.053 0.000 0.993 87 T HN 0.539 nan 8.240 nan 0.000 0.535 88 G N 0.062 108.846 108.800 -0.027 0.000 2.471 88 G HA2 -0.055 3.900 3.960 -0.009 0.000 0.219 88 G HA3 -0.055 3.900 3.960 -0.009 0.000 0.219 88 G C 1.394 176.279 174.900 -0.025 0.000 1.125 88 G CA 0.323 45.411 45.100 -0.020 0.000 0.775 88 G HN 0.695 nan 8.290 nan 0.000 0.548 89 S N -0.301 115.380 115.700 -0.031 0.000 2.556 89 S HA 0.235 4.699 4.470 -0.009 0.000 0.216 89 S C 1.142 175.716 174.600 -0.042 0.000 0.970 89 S CA -0.268 57.915 58.200 -0.029 0.000 0.912 89 S CB 0.316 63.503 63.200 -0.023 0.000 0.790 89 S HN 0.302 nan 8.310 nan 0.000 0.504 90 S N 2.505 118.164 115.700 -0.068 0.000 2.549 90 S HA 0.236 4.700 4.470 -0.009 0.000 0.286 90 S C -0.299 174.268 174.600 -0.055 0.000 1.314 90 S CA -0.001 58.142 58.200 -0.095 0.000 1.062 90 S CB 0.257 63.343 63.200 -0.190 0.000 0.865 90 S HN 0.393 nan 8.310 nan 0.000 0.498 91 K N 4.129 124.509 120.400 -0.035 0.000 2.615 91 K HA 0.173 4.488 4.320 -0.009 0.000 0.249 91 K C -1.401 175.223 176.600 0.041 0.000 0.977 91 K CA -0.755 55.539 56.287 0.011 0.000 0.833 91 K CB 0.840 33.341 32.500 0.002 0.000 1.208 91 K HN 0.711 nan 8.250 nan 0.000 0.443 92 Y N 5.894 126.172 120.300 -0.036 0.000 2.805 92 Y HA 0.005 4.554 4.550 -0.002 0.000 0.337 92 Y C -1.445 174.446 175.900 -0.015 0.000 1.252 92 Y CA -0.573 57.516 58.100 -0.020 0.000 1.515 92 Y CB 0.812 39.266 38.460 -0.010 0.000 1.305 92 Y HN 0.549 nan 8.280 nan 0.000 0.600 93 P HA 0.016 nan 4.420 nan 0.000 0.249 93 P C -0.838 176.260 177.300 -0.336 0.000 1.229 93 P CA 0.568 63.056 63.100 -1.020 0.000 0.788 93 P CB 0.153 31.281 31.700 -0.952 0.000 1.072 94 N N 0.222 118.818 118.700 -0.173 0.000 3.229 94 N HA 0.115 4.850 4.740 -0.009 0.000 0.275 94 N C -0.386 175.096 175.510 -0.046 0.000 1.225 94 N CA -0.152 52.847 53.050 -0.085 0.000 1.119 94 N CB -0.590 37.854 38.487 -0.072 0.000 1.392 94 N HN 0.108 nan 8.380 nan 0.000 0.520 95 c N 1.224 119.820 118.600 -0.007 0.000 2.648 95 c HA 0.564 5.128 4.570 -0.009 0.000 0.419 95 c C 1.046 175.068 174.090 -0.112 0.000 1.352 95 c CA -0.830 55.466 56.329 -0.055 0.000 1.816 95 c CB -1.292 41.269 42.510 0.086 0.000 2.598 95 c HN 0.600 nan 8.230 nan 0.000 0.598 96 A N 3.316 125.957 122.820 -0.298 0.000 2.356 96 A HA 0.827 5.141 4.320 -0.009 0.000 0.310 96 A C -1.308 176.035 177.584 -0.401 0.000 1.075 96 A CA -0.378 51.541 52.037 -0.197 0.000 0.746 96 A CB 0.709 19.647 19.000 -0.104 0.000 1.221 96 A HN 0.799 nan 8.150 nan 0.000 0.443 97 Y N 0.585 120.906 120.300 0.035 0.000 2.570 97 Y HA 0.555 5.099 4.550 -0.010 0.000 0.345 97 Y C 0.110 176.040 175.900 0.050 0.000 1.014 97 Y CA -0.733 57.394 58.100 0.045 0.000 1.063 97 Y CB 2.257 40.752 38.460 0.059 0.000 1.272 97 Y HN 0.593 nan 8.280 nan 0.000 0.477 98 K N 0.876 121.416 120.400 0.234 0.000 2.206 98 K HA 0.540 4.854 4.320 -0.009 0.000 0.264 98 K C -1.090 175.612 176.600 0.169 0.000 0.967 98 K CA -0.735 55.643 56.287 0.151 0.000 0.844 98 K CB 1.440 34.001 32.500 0.102 0.000 1.099 98 K HN 0.466 nan 8.250 nan 0.000 0.441 99 T N 2.177 116.818 114.554 0.145 0.000 2.749 99 T HA 0.283 4.628 4.350 -0.009 0.000 0.287 99 T C -0.507 174.248 174.700 0.092 0.000 0.970 99 T CA -0.464 61.724 62.100 0.147 0.000 0.980 99 T CB 0.945 69.914 68.868 0.168 0.000 0.924 99 T HN 0.440 nan 8.240 nan 0.000 0.456 100 T N 3.699 118.302 114.554 0.082 0.000 2.847 100 T HA 0.375 4.720 4.350 -0.009 0.000 0.291 100 T C -0.426 174.296 174.700 0.036 0.000 0.998 100 T CA -0.747 61.383 62.100 0.051 0.000 0.967 100 T CB 1.650 70.549 68.868 0.052 0.000 0.954 100 T HN 0.449 nan 8.240 nan 0.000 0.441 101 Q N 2.364 122.169 119.800 0.009 0.000 2.235 101 Q HA 0.764 5.099 4.340 -0.009 0.000 0.250 101 Q C -0.875 175.131 176.000 0.010 0.000 0.909 101 Q CA -0.285 55.515 55.803 -0.005 0.000 0.910 101 Q CB 1.009 29.714 28.738 -0.055 0.000 1.223 101 Q HN 0.917 nan 8.270 nan 0.000 0.432 102 A N 3.593 126.427 122.820 0.023 0.000 2.586 102 A HA 0.626 4.940 4.320 -0.009 0.000 0.290 102 A C -1.639 175.961 177.584 0.027 0.000 1.086 102 A CA -0.926 51.125 52.037 0.023 0.000 0.665 102 A CB 1.365 20.385 19.000 0.033 0.000 1.279 102 A HN 0.757 nan 8.150 nan 0.000 0.423 103 N N 1.225 119.932 118.700 0.012 0.000 2.569 103 N HA 0.465 5.200 4.740 -0.009 0.000 0.254 103 N C -1.252 174.241 175.510 -0.028 0.000 1.004 103 N CA -0.159 52.888 53.050 -0.006 0.000 0.904 103 N CB 1.472 39.947 38.487 -0.020 0.000 1.165 103 N HN 0.591 nan 8.380 nan 0.000 0.513 104 K N 0.458 120.844 120.400 -0.023 0.000 2.495 104 K HA 0.417 4.731 4.320 -0.009 0.000 0.268 104 K C -0.727 175.840 176.600 -0.055 0.000 1.008 104 K CA -0.804 55.462 56.287 -0.035 0.000 0.882 104 K CB 2.020 34.555 32.500 0.058 0.000 1.443 104 K HN 0.356 nan 8.250 nan 0.000 0.447 105 H N 1.293 120.396 119.070 0.056 0.000 2.629 105 H HA 0.251 4.801 4.556 -0.009 0.000 0.357 105 H C 0.074 175.420 175.328 0.030 0.000 1.121 105 H CA 0.012 56.087 56.048 0.044 0.000 1.406 105 H CB 0.749 30.531 29.762 0.035 0.000 1.456 105 H HN 0.483 nan 8.280 nan 0.000 0.579 106 I N -0.090 120.554 120.570 0.123 0.000 2.648 106 I HA 0.539 4.704 4.170 -0.009 0.000 0.304 106 I C -0.529 175.506 176.117 -0.136 0.000 1.009 106 I CA -0.977 60.314 61.300 -0.014 0.000 1.114 106 I CB 1.816 39.852 38.000 0.059 0.000 1.293 106 I HN 0.313 nan 8.210 nan 0.000 0.449 107 I N 5.314 125.667 120.570 -0.362 0.000 2.447 107 I HA 0.524 4.688 4.170 -0.009 0.000 0.287 107 I C -0.550 175.297 176.117 -0.450 0.000 1.023 107 I CA -0.885 60.235 61.300 -0.300 0.000 1.083 107 I CB 2.019 39.881 38.000 -0.230 0.000 1.245 107 I HN 0.576 nan 8.210 nan 0.000 0.434 108 V N 2.540 122.297 119.914 -0.262 0.000 3.040 108 V HA 0.932 5.047 4.120 -0.009 0.000 0.312 108 V C -0.267 175.766 176.094 -0.101 0.000 1.115 108 V CA -0.782 61.373 62.300 -0.242 0.000 0.998 108 V CB 1.787 33.460 31.823 -0.251 0.000 1.042 108 V HN 0.740 nan 8.190 nan 0.000 0.433 109 A N 1.461 124.249 122.820 -0.053 0.000 2.301 109 A HA 0.777 5.091 4.320 -0.009 0.000 0.312 109 A C -0.128 177.378 177.584 -0.131 0.000 1.182 109 A CA -0.322 51.711 52.037 -0.005 0.000 0.826 109 A CB 0.450 19.500 19.000 0.082 0.000 1.134 109 A HN 1.189 nan 8.150 nan 0.000 0.501 110 c N 1.193 119.700 118.600 -0.155 0.000 2.456 110 c HA 0.903 5.468 4.570 -0.009 0.000 0.325 110 c C 0.115 173.929 174.090 -0.460 0.000 1.217 110 c CA -0.363 55.670 56.329 -0.493 0.000 1.687 110 c CB 0.918 42.862 42.510 -0.943 0.000 2.270 110 c HN 1.025 nan 8.230 nan 0.000 0.499 111 E N 0.255 120.204 120.200 -0.418 0.000 2.401 111 E HA 0.535 4.880 4.350 -0.009 0.000 0.280 111 E C -0.309 176.304 176.600 0.022 0.000 1.039 111 E CA 0.308 56.671 56.400 -0.061 0.000 0.814 111 E CB 1.940 31.639 29.700 -0.002 0.000 1.275 111 E HN 1.469 nan 8.360 nan 0.000 0.448 112 G N 1.831 110.726 108.800 0.157 0.000 2.728 112 G HA2 -0.136 3.818 3.960 -0.009 0.000 0.294 112 G HA3 -0.136 3.818 3.960 -0.009 0.000 0.294 112 G C -1.147 173.843 174.900 0.149 0.000 1.342 112 G CA -0.238 44.930 45.100 0.113 0.000 0.866 112 G HN 0.594 nan 8.290 nan 0.000 0.534 113 N N 1.185 119.934 118.700 0.082 0.000 2.504 113 N HA 0.611 5.346 4.740 -0.009 0.000 0.280 113 N C -1.417 174.118 175.510 0.042 0.000 1.052 113 N CA -0.928 52.161 53.050 0.065 0.000 0.887 113 N CB 1.211 39.721 38.487 0.039 0.000 1.323 113 N HN 0.758 nan 8.380 nan 0.000 0.509 114 P HA 0.060 nan 4.420 nan 0.000 0.269 114 P C -0.882 176.471 177.300 0.090 0.000 1.215 114 P CA -0.109 63.024 63.100 0.055 0.000 0.780 114 P CB 0.524 32.242 31.700 0.030 0.000 0.898 115 Y N 2.689 122.954 120.300 -0.058 0.000 2.613 115 Y HA 0.324 4.868 4.550 -0.009 0.000 0.354 115 Y C 0.241 176.072 175.900 -0.114 0.000 1.063 115 Y CA -0.319 57.732 58.100 -0.082 0.000 1.384 115 Y CB -0.360 38.043 38.460 -0.095 0.000 1.199 115 Y HN 0.263 nan 8.280 nan 0.000 0.517 116 V N 3.806 123.554 119.914 -0.277 0.000 3.141 116 V HA 0.759 4.874 4.120 -0.009 0.000 0.312 116 V C -2.954 172.881 176.094 -0.432 0.000 1.157 116 V CA -3.407 58.708 62.300 -0.309 0.000 1.041 116 V CB 2.007 33.731 31.823 -0.165 0.000 1.071 116 V HN 0.419 nan 8.190 nan 0.000 0.441 117 P HA 0.290 nan 4.420 nan 0.000 0.267 117 P C 0.406 177.297 177.300 -0.683 0.000 1.205 117 P CA 0.324 62.948 63.100 -0.793 0.000 0.765 117 P CB 0.951 31.804 31.700 -1.412 0.000 0.828 118 V N -0.187 119.498 119.914 -0.382 0.000 3.398 118 V HA 0.394 4.508 4.120 -0.009 0.000 0.298 118 V C -0.032 176.180 176.094 0.196 0.000 1.496 118 V CA 0.178 62.444 62.300 -0.057 0.000 1.044 118 V CB -0.859 30.953 31.823 -0.019 0.000 0.880 118 V HN 0.614 nan 8.190 nan 0.000 0.443 119 H N -0.365 118.727 119.070 0.037 0.000 3.123 119 H HA 0.538 5.089 4.556 -0.009 0.000 0.346 119 H C -2.089 173.362 175.328 0.204 0.000 1.138 119 H CA -0.696 55.478 56.048 0.210 0.000 1.273 119 H CB 1.778 31.596 29.762 0.092 0.000 1.926 119 H HN 0.116 nan 8.280 nan 0.000 0.524 120 F N 4.721 124.346 119.950 -0.541 0.000 2.390 120 F HA 0.230 4.753 4.527 -0.008 0.000 0.361 120 F C 0.495 175.808 175.800 -0.811 0.000 1.124 120 F CA -0.171 57.487 58.000 -0.569 0.000 1.149 120 F CB 0.948 39.336 39.000 -1.020 0.000 1.160 120 F HN 0.803 nan 8.300 nan 0.000 0.501 121 D N 3.596 123.554 120.400 -0.737 0.000 2.201 121 D HA 0.365 5.000 4.640 -0.009 0.000 0.209 121 D C -0.131 176.033 176.300 -0.227 0.000 0.961 121 D CA 1.261 55.078 54.000 -0.306 0.000 0.861 121 D CB 0.422 41.158 40.800 -0.108 0.000 0.997 121 D HN 0.623 nan 8.370 nan 0.000 0.486 122 A N -1.220 121.307 122.820 -0.488 0.000 2.452 122 A HA 0.528 4.842 4.320 -0.009 0.000 0.294 122 A C -1.414 176.059 177.584 -0.185 0.000 1.010 122 A CA -0.302 51.646 52.037 -0.149 0.000 0.613 122 A CB 0.467 19.437 19.000 -0.051 0.000 1.363 122 A HN 0.168 nan 8.150 nan 0.000 0.463 123 S N -0.383 115.375 115.700 0.097 0.000 2.513 123 S HA 0.876 5.341 4.470 -0.009 0.000 0.299 123 S C -0.583 174.073 174.600 0.094 0.000 1.087 123 S CA -0.469 57.812 58.200 0.136 0.000 1.012 123 S CB 1.429 64.778 63.200 0.249 0.000 1.044 123 S HN 1.631 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.364 62.300 0.107 0.000 1.235 124 V CB 0.000 31.862 31.823 0.065 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556