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 1afl_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 0.016 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.074 122.285 120.200 0.018 0.000 2.223 2 E HA 0.155 4.541 4.350 0.060 0.000 0.282 2 E C -0.224 176.394 176.600 0.029 0.000 1.046 2 E CA -0.252 56.162 56.400 0.022 0.000 0.857 2 E CB 0.740 30.452 29.700 0.020 0.000 1.055 2 E HN 0.552 nan 8.360 nan 0.000 0.409 3 T N 1.291 115.866 114.554 0.034 0.000 2.828 3 T HA 0.308 4.694 4.350 0.060 0.000 0.290 3 T C 1.221 175.954 174.700 0.055 0.000 1.019 3 T CA -0.159 61.965 62.100 0.040 0.000 1.031 3 T CB 1.582 70.473 68.868 0.039 0.000 1.001 3 T HN 0.480 nan 8.240 nan 0.000 0.531 4 A N 1.155 124.010 122.820 0.059 0.000 1.933 4 A HA 0.215 4.571 4.320 0.060 0.000 0.218 4 A C 2.614 180.268 177.584 0.116 0.000 1.175 4 A CA 1.583 53.670 52.037 0.083 0.000 0.628 4 A CB -1.463 17.577 19.000 0.068 0.000 0.814 4 A HN 1.209 nan 8.150 nan 0.000 0.444 5 A N -0.172 122.699 122.820 0.085 0.000 1.930 5 A HA 0.204 4.560 4.320 0.060 0.000 0.217 5 A C 2.461 180.136 177.584 0.152 0.000 1.175 5 A CA 1.898 53.996 52.037 0.101 0.000 0.627 5 A CB -0.866 18.163 19.000 0.049 0.000 0.815 5 A HN 0.983 nan 8.150 nan 0.000 0.443 6 A N -0.213 122.670 122.820 0.104 0.000 1.930 6 A HA -0.113 4.243 4.320 0.060 0.000 0.217 6 A C 2.110 179.744 177.584 0.084 0.000 1.175 6 A CA 1.850 53.939 52.037 0.086 0.000 0.627 6 A CB -0.412 18.619 19.000 0.053 0.000 0.815 6 A HN 0.542 nan 8.150 nan 0.000 0.443 7 K N -1.397 119.056 120.400 0.088 0.000 2.097 7 K HA -0.165 4.191 4.320 0.060 0.000 0.206 7 K C 1.759 178.398 176.600 0.064 0.000 1.049 7 K CA 1.612 57.934 56.287 0.058 0.000 0.933 7 K CB -0.336 32.206 32.500 0.069 0.000 0.717 7 K HN 0.399 nan 8.250 nan 0.000 0.442 8 F N 2.218 122.198 119.950 0.050 0.000 2.102 8 F HA -0.161 4.395 4.527 0.049 0.000 0.298 8 F C 1.796 177.641 175.800 0.075 0.000 1.105 8 F CA 1.751 59.823 58.000 0.120 0.000 1.239 8 F CB -0.023 39.056 39.000 0.132 0.000 0.991 8 F HN 0.123 nan 8.300 nan 0.000 0.474 9 E N -0.116 120.148 120.200 0.106 0.000 2.077 9 E HA -0.255 4.131 4.350 0.060 0.000 0.193 9 E C 2.324 178.877 176.600 -0.078 0.000 0.989 9 E CA 1.169 57.581 56.400 0.021 0.000 0.800 9 E CB -0.301 29.463 29.700 0.108 0.000 0.746 9 E HN 0.414 nan 8.360 nan 0.000 0.452 10 R N 1.076 121.532 120.500 -0.073 0.000 2.066 10 R HA -0.160 4.216 4.340 0.060 0.000 0.232 10 R C 2.160 178.360 176.300 -0.166 0.000 1.131 10 R CA 1.557 57.607 56.100 -0.083 0.000 0.955 10 R CB 0.065 30.328 30.300 -0.061 0.000 0.851 10 R HN 0.176 nan 8.270 nan 0.000 0.432 11 Q N -1.390 118.189 119.800 -0.368 0.000 2.187 11 Q HA -0.083 4.293 4.340 0.060 0.000 0.199 11 Q C 1.050 176.420 176.000 -1.050 0.000 0.957 11 Q CA 0.897 56.273 55.803 -0.711 0.000 0.857 11 Q CB 0.373 28.498 28.738 -1.022 0.000 0.929 11 Q HN 0.607 nan 8.270 nan 0.000 0.453 12 H N -1.978 116.750 119.070 -0.570 0.000 3.241 12 H HA 0.253 4.849 4.556 0.067 0.000 0.260 12 H C 0.148 175.266 175.328 -0.350 0.000 1.084 12 H CA 0.007 55.640 56.048 -0.691 0.000 1.203 12 H CB 0.873 30.010 29.762 -1.042 0.000 1.524 12 H HN 0.091 nan 8.280 nan 0.000 0.521 13 M N 1.483 121.015 119.600 -0.113 0.000 2.180 13 M HA 0.216 4.732 4.480 0.060 0.000 0.350 13 M C -0.594 175.759 176.300 0.089 0.000 1.125 13 M CA -0.210 55.097 55.300 0.012 0.000 1.031 13 M CB 1.444 34.062 32.600 0.030 0.000 1.623 13 M HN 0.018 nan 8.290 nan 0.000 0.451 14 D N 0.876 121.329 120.400 0.089 0.000 2.586 14 D HA 0.306 4.982 4.640 0.060 0.000 0.254 14 D C 0.213 176.621 176.300 0.180 0.000 1.248 14 D CA -0.004 54.061 54.000 0.109 0.000 0.843 14 D CB 0.834 41.697 40.800 0.106 0.000 1.332 14 D HN 0.426 nan 8.370 nan 0.000 0.523 15 S N -0.152 115.620 115.700 0.119 0.000 2.423 15 S HA -0.161 4.345 4.470 0.060 0.000 0.231 15 S C 2.138 176.799 174.600 0.101 0.000 1.014 15 S CA 1.089 59.358 58.200 0.115 0.000 0.965 15 S CB -0.106 63.141 63.200 0.077 0.000 0.785 15 S HN 0.648 nan 8.310 nan 0.000 0.495 16 S N 1.983 117.732 115.700 0.081 0.000 2.378 16 S HA -0.172 4.334 4.470 0.060 0.000 0.229 16 S C 1.210 175.826 174.600 0.027 0.000 1.052 16 S CA 1.506 59.733 58.200 0.045 0.000 1.084 16 S CB -1.453 61.764 63.200 0.028 0.000 0.950 16 S HN 0.635 nan 8.310 nan 0.000 0.440 17 T N -0.057 114.515 114.554 0.030 0.000 2.907 17 T HA 0.621 5.007 4.350 0.060 0.000 0.284 17 T C 0.940 175.533 174.700 -0.178 0.000 1.004 17 T CA -0.260 61.777 62.100 -0.106 0.000 1.063 17 T CB 1.744 70.483 68.868 -0.214 0.000 0.992 17 T HN 0.360 nan 8.240 nan 0.000 0.483 18 S N 0.601 116.194 115.700 -0.179 0.000 2.528 18 S HA 0.514 5.020 4.470 0.060 0.000 0.219 18 S C 0.701 175.151 174.600 -0.250 0.000 0.985 18 S CA -0.161 57.964 58.200 -0.126 0.000 0.914 18 S CB -0.245 62.916 63.200 -0.064 0.000 0.776 18 S HN 1.445 nan 8.310 nan 0.000 0.526 19 A N 0.249 122.778 122.820 -0.486 0.000 2.583 19 A HA 0.722 5.078 4.320 0.060 0.000 0.298 19 A C -0.741 176.500 177.584 -0.572 0.000 1.055 19 A CA -0.409 51.328 52.037 -0.500 0.000 0.714 19 A CB 0.247 19.118 19.000 -0.215 0.000 1.277 19 A HN 0.873 nan 8.150 nan 0.000 0.406 20 A N 1.198 123.658 122.820 -0.600 0.000 2.396 20 A HA 0.548 4.904 4.320 0.060 0.000 0.279 20 A C 1.069 178.482 177.584 -0.284 0.000 1.165 20 A CA 0.432 52.093 52.037 -0.626 0.000 0.824 20 A CB -0.329 18.099 19.000 -0.952 0.000 1.100 20 A HN 1.835 nan 8.150 nan 0.000 0.516 21 S N 1.563 117.166 115.700 -0.162 0.000 2.527 21 S HA 0.129 4.635 4.470 0.060 0.000 0.227 21 S C 1.044 175.632 174.600 -0.021 0.000 1.059 21 S CA 0.524 58.677 58.200 -0.078 0.000 0.919 21 S CB -0.222 62.939 63.200 -0.064 0.000 0.805 21 S HN 0.684 nan 8.310 nan 0.000 0.500 22 S N 2.450 118.165 115.700 0.025 0.000 2.523 22 S HA 0.319 4.825 4.470 0.060 0.000 0.275 22 S C 1.187 175.836 174.600 0.082 0.000 1.281 22 S CA -0.190 58.042 58.200 0.054 0.000 1.050 22 S CB 0.726 63.969 63.200 0.070 0.000 0.937 22 S HN 0.499 nan 8.310 nan 0.000 0.492 23 S N 3.794 119.530 115.700 0.060 0.000 2.555 23 S HA -0.051 4.455 4.470 0.060 0.000 0.230 23 S C 1.124 175.782 174.600 0.096 0.000 0.978 23 S CA 0.739 58.982 58.200 0.072 0.000 0.934 23 S CB -0.417 62.812 63.200 0.049 0.000 0.766 23 S HN 0.765 nan 8.310 nan 0.000 0.533 24 N N 0.121 118.875 118.700 0.089 0.000 2.336 24 N HA 0.143 4.919 4.740 0.060 0.000 0.189 24 N C 0.930 176.484 175.510 0.074 0.000 1.113 24 N CA -0.246 52.847 53.050 0.073 0.000 0.858 24 N CB -0.378 38.132 38.487 0.037 0.000 0.970 24 N HN 0.494 nan 8.380 nan 0.000 0.471 25 Y N 0.244 120.535 120.300 -0.016 0.000 2.081 25 Y HA -0.372 4.212 4.550 0.057 0.000 0.280 25 Y C 2.132 177.989 175.900 -0.072 0.000 1.163 25 Y CA 1.905 59.973 58.100 -0.053 0.000 1.135 25 Y CB -0.598 37.835 38.460 -0.046 0.000 0.970 25 Y HN 0.163 nan 8.280 nan 0.000 0.498 26 c N 0.831 119.517 118.600 0.144 0.000 2.429 26 c HA -0.196 4.410 4.570 0.060 0.000 0.277 26 c C 2.514 176.546 174.090 -0.096 0.000 1.262 26 c CA 1.288 57.633 56.329 0.026 0.000 1.733 26 c CB -1.420 41.188 42.510 0.164 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.483 27 N N 0.785 119.511 118.700 0.043 0.000 2.104 27 N HA -0.154 4.622 4.740 0.060 0.000 0.190 27 N C 1.791 177.276 175.510 -0.042 0.000 1.024 27 N CA 1.437 54.538 53.050 0.085 0.000 0.853 27 N CB -0.528 38.018 38.487 0.097 0.000 1.008 27 N HN 0.679 nan 8.380 nan 0.000 0.424 28 Q N -0.250 119.472 119.800 -0.131 0.000 1.990 28 Q HA 0.027 4.403 4.340 0.060 0.000 0.200 28 Q C 2.053 177.887 176.000 -0.276 0.000 0.980 28 Q CA 0.966 56.655 55.803 -0.190 0.000 0.832 28 Q CB -0.087 28.515 28.738 -0.226 0.000 0.897 28 Q HN 0.277 nan 8.270 nan 0.000 0.427 29 M N -0.002 119.308 119.600 -0.484 0.000 2.117 29 M HA -0.128 4.388 4.480 0.060 0.000 0.262 29 M C 2.163 178.304 176.300 -0.265 0.000 1.065 29 M CA 1.375 56.325 55.300 -0.583 0.000 1.114 29 M CB -0.773 31.091 32.600 -1.226 0.000 1.361 29 M HN 0.307 nan 8.290 nan 0.000 0.408 30 M N 0.182 119.664 119.600 -0.197 0.000 2.108 30 M HA -0.192 4.324 4.480 0.060 0.000 0.261 30 M C 2.120 178.379 176.300 -0.069 0.000 1.066 30 M CA 1.620 56.838 55.300 -0.138 0.000 1.107 30 M CB -1.390 30.949 32.600 -0.435 0.000 1.356 30 M HN 0.192 nan 8.290 nan 0.000 0.406 31 K N 1.140 121.503 120.400 -0.063 0.000 2.001 31 K HA -0.079 4.277 4.320 0.060 0.000 0.208 31 K C 1.956 178.531 176.600 -0.041 0.000 1.048 31 K CA 2.255 58.529 56.287 -0.023 0.000 0.932 31 K CB -0.634 31.856 32.500 -0.017 0.000 0.715 31 K HN 0.319 nan 8.250 nan 0.000 0.437 32 S N -0.387 115.264 115.700 -0.082 0.000 2.474 32 S HA 0.003 4.509 4.470 0.060 0.000 0.235 32 S C 1.384 175.947 174.600 -0.063 0.000 0.997 32 S CA 0.225 58.378 58.200 -0.079 0.000 0.949 32 S CB -0.185 62.948 63.200 -0.112 0.000 0.766 32 S HN 0.210 nan 8.310 nan 0.000 0.517 33 R N 1.470 121.939 120.500 -0.051 0.000 2.388 33 R HA 0.298 4.674 4.340 0.060 0.000 0.247 33 R C -0.115 176.168 176.300 -0.028 0.000 0.931 33 R CA 0.166 56.249 56.100 -0.028 0.000 1.082 33 R CB -1.488 28.825 30.300 0.022 0.000 1.135 33 R HN 0.680 nan 8.270 nan 0.000 0.525 34 N N 0.251 118.940 118.700 -0.020 0.000 2.747 34 N HA -0.172 4.604 4.740 0.060 0.000 0.249 34 N C 0.104 175.611 175.510 -0.005 0.000 1.107 34 N CA 0.233 53.279 53.050 -0.006 0.000 0.707 34 N CB -1.256 37.226 38.487 -0.009 0.000 1.054 34 N HN 0.184 nan 8.380 nan 0.000 0.555 35 L N -0.268 120.950 121.223 -0.009 0.000 2.592 35 L HA 0.115 4.491 4.340 0.060 0.000 0.227 35 L C 1.621 178.519 176.870 0.047 0.000 1.127 35 L CA 1.067 55.899 54.840 -0.013 0.000 0.884 35 L CB -0.017 42.003 42.059 -0.064 0.000 1.065 35 L HN 0.392 nan 8.230 nan 0.000 0.457 36 T N -6.031 108.574 114.554 0.085 0.000 3.231 36 T HA 0.139 4.525 4.350 0.060 0.000 0.292 36 T C 1.282 176.112 174.700 0.216 0.000 1.001 36 T CA -0.451 61.755 62.100 0.177 0.000 0.920 36 T CB 0.421 69.419 68.868 0.218 0.000 1.140 36 T HN -0.002 nan 8.240 nan 0.000 0.525 37 K N 1.709 122.181 120.400 0.120 0.000 1.969 37 K HA -0.091 4.265 4.320 0.060 0.000 0.216 37 K C 1.053 177.732 176.600 0.131 0.000 1.048 37 K CA 2.002 58.361 56.287 0.121 0.000 0.948 37 K CB -0.038 32.493 32.500 0.052 0.000 0.726 37 K HN 0.332 nan 8.250 nan 0.000 0.442 38 D N -0.157 120.215 120.400 -0.047 0.000 2.395 38 D HA 0.044 4.720 4.640 0.060 0.000 0.213 38 D C -0.240 175.656 176.300 -0.674 0.000 1.110 38 D CA 0.124 53.983 54.000 -0.234 0.000 0.835 38 D CB 0.633 41.360 40.800 -0.121 0.000 0.965 38 D HN 0.289 nan 8.370 nan 0.000 0.505 39 R N -1.461 118.679 120.500 -0.600 0.000 2.825 39 R HA 0.251 4.627 4.340 0.060 0.000 0.274 39 R C -1.693 174.545 176.300 -0.103 0.000 1.026 39 R CA -0.716 55.051 56.100 -0.555 0.000 0.867 39 R CB -0.038 30.079 30.300 -0.305 0.000 1.268 39 R HN -0.179 nan 8.270 nan 0.000 0.491 40 c N 2.120 120.747 118.600 0.044 0.000 2.464 40 c HA 0.295 4.901 4.570 0.060 0.000 0.370 40 c C 0.462 174.637 174.090 0.142 0.000 1.267 40 c CA -0.320 56.114 56.329 0.175 0.000 1.781 40 c CB -0.066 42.530 42.510 0.144 0.000 2.431 40 c HN 0.711 nan 8.230 nan 0.000 0.556 41 K N 4.637 125.144 120.400 0.178 0.000 2.412 41 K HA 0.089 4.445 4.320 0.060 0.000 0.284 41 K C -1.591 175.141 176.600 0.220 0.000 1.046 41 K CA -0.819 55.542 56.287 0.124 0.000 0.999 41 K CB 0.742 33.274 32.500 0.053 0.000 0.941 41 K HN 0.355 nan 8.250 nan 0.000 0.474 42 P HA -0.146 nan 4.420 nan 0.000 0.215 42 P C -0.533 176.885 177.300 0.197 0.000 1.153 42 P CA 0.718 63.905 63.100 0.144 0.000 0.853 42 P CB 0.300 32.043 31.700 0.072 0.000 0.788 43 V N -1.374 118.618 119.914 0.129 0.000 2.925 43 V HA 0.559 4.715 4.120 0.060 0.000 0.311 43 V C -0.746 175.348 176.094 -0.000 0.000 1.104 43 V CA -0.627 61.727 62.300 0.091 0.000 0.954 43 V CB 2.120 33.983 31.823 0.066 0.000 1.022 43 V HN -0.052 nan 8.190 nan 0.000 0.427 44 N N 0.487 119.139 118.700 -0.079 0.000 2.555 44 N HA 0.550 5.326 4.740 0.060 0.000 0.265 44 N C -1.355 173.939 175.510 -0.359 0.000 1.135 44 N CA -0.277 52.625 53.050 -0.246 0.000 0.925 44 N CB 2.355 40.610 38.487 -0.388 0.000 1.662 44 N HN 0.674 nan 8.380 nan 0.000 0.489 45 T N 2.369 116.612 114.554 -0.518 0.000 2.797 45 T HA 0.547 4.932 4.350 0.060 0.000 0.279 45 T C -1.025 173.228 174.700 -0.744 0.000 0.991 45 T CA -0.166 61.568 62.100 -0.610 0.000 0.979 45 T CB 0.260 68.579 68.868 -0.915 0.000 0.943 45 T HN 0.247 nan 8.240 nan 0.000 0.444 46 F N 1.639 121.411 119.950 -0.296 0.000 2.443 46 F HA 0.593 5.164 4.527 0.072 0.000 0.335 46 F C 0.026 175.559 175.800 -0.444 0.000 1.104 46 F CA -1.002 56.812 58.000 -0.310 0.000 1.013 46 F CB 1.503 40.401 39.000 -0.170 0.000 1.136 46 F HN 0.186 nan 8.300 nan 0.000 0.470 47 V N 3.114 122.903 119.914 -0.209 0.000 2.435 47 V HA 0.277 4.433 4.120 0.060 0.000 0.290 47 V C -0.270 175.679 176.094 -0.242 0.000 1.030 47 V CA -0.836 61.346 62.300 -0.197 0.000 0.881 47 V CB 1.263 33.081 31.823 -0.009 0.000 0.983 47 V HN 0.638 nan 8.190 nan 0.000 0.445 48 H N 3.674 122.780 119.070 0.060 0.000 2.423 48 H HA 0.515 5.109 4.556 0.063 0.000 0.227 48 H C -0.290 175.061 175.328 0.038 0.000 1.596 48 H CA -0.233 55.839 56.048 0.039 0.000 1.207 48 H CB 0.385 30.147 29.762 -0.000 0.000 1.595 48 H HN 0.631 nan 8.280 nan 0.000 0.534 49 E N 0.685 120.956 120.200 0.119 0.000 2.433 49 E HA 0.232 4.618 4.350 0.060 0.000 0.273 49 E C -0.034 176.618 176.600 0.086 0.000 0.950 49 E CA -0.769 55.687 56.400 0.094 0.000 0.796 49 E CB 2.089 31.838 29.700 0.082 0.000 1.330 49 E HN 0.344 nan 8.360 nan 0.000 0.455 50 S N 0.198 115.940 115.700 0.070 0.000 2.579 50 S HA 0.042 4.548 4.470 0.060 0.000 0.275 50 S C 1.200 175.842 174.600 0.071 0.000 1.345 50 S CA -0.531 57.708 58.200 0.064 0.000 1.031 50 S CB 0.641 63.871 63.200 0.049 0.000 0.892 50 S HN 0.531 nan 8.310 nan 0.000 0.529 51 L N 2.452 123.719 121.223 0.072 0.000 2.079 51 L HA -0.009 4.367 4.340 0.060 0.000 0.210 51 L C 2.555 179.461 176.870 0.061 0.000 1.081 51 L CA 2.360 57.250 54.840 0.083 0.000 0.752 51 L CB -1.520 40.586 42.059 0.078 0.000 0.896 51 L HN 0.959 nan 8.230 nan 0.000 0.433 52 A N -0.864 121.982 122.820 0.045 0.000 1.902 52 A HA -0.228 4.128 4.320 0.060 0.000 0.217 52 A C 2.008 179.607 177.584 0.024 0.000 1.181 52 A CA 1.929 53.983 52.037 0.029 0.000 0.623 52 A CB -0.826 18.190 19.000 0.026 0.000 0.818 52 A HN 0.513 nan 8.150 nan 0.000 0.443 53 D N -0.435 119.986 120.400 0.035 0.000 2.144 53 D HA -0.084 4.592 4.640 0.060 0.000 0.199 53 D C 2.038 178.355 176.300 0.029 0.000 0.984 53 D CA 1.349 55.368 54.000 0.032 0.000 0.834 53 D CB -0.323 40.503 40.800 0.043 0.000 0.955 53 D HN 0.226 nan 8.370 nan 0.000 0.465 54 V N 0.724 120.669 119.914 0.052 0.000 2.379 54 V HA -0.207 3.949 4.120 0.060 0.000 0.245 54 V C 2.363 178.455 176.094 -0.003 0.000 1.044 54 V CA 1.417 63.755 62.300 0.063 0.000 1.036 54 V CB -0.480 31.435 31.823 0.154 0.000 0.664 54 V HN 0.193 nan 8.190 nan 0.000 0.453 55 Q N -0.029 119.764 119.800 -0.012 0.000 2.167 55 Q HA -0.117 4.259 4.340 0.060 0.000 0.202 55 Q C 2.365 178.310 176.000 -0.091 0.000 0.970 55 Q CA 1.491 57.254 55.803 -0.067 0.000 0.855 55 Q CB -0.376 28.341 28.738 -0.036 0.000 0.911 55 Q HN 0.671 nan 8.270 nan 0.000 0.438 56 A N 0.432 123.216 122.820 -0.060 0.000 2.070 56 A HA -0.113 4.242 4.320 0.060 0.000 0.220 56 A C 2.236 179.743 177.584 -0.129 0.000 1.159 56 A CA 0.932 52.925 52.037 -0.073 0.000 0.656 56 A CB -0.476 18.504 19.000 -0.034 0.000 0.800 56 A HN 0.212 nan 8.150 nan 0.000 0.453 57 V N -0.828 119.009 119.914 -0.129 0.000 2.568 57 V HA -0.320 3.836 4.120 0.060 0.000 0.253 57 V C 2.309 178.247 176.094 -0.260 0.000 1.072 57 V CA 1.825 64.028 62.300 -0.161 0.000 1.084 57 V CB -1.180 30.589 31.823 -0.090 0.000 0.676 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.719 119.111 118.600 -0.346 0.000 2.466 58 c HA -0.024 4.582 4.570 0.060 0.000 0.283 58 c C 2.389 176.023 174.090 -0.760 0.000 1.472 58 c CA 1.074 57.001 56.329 -0.670 0.000 1.765 58 c CB -1.602 40.612 42.510 -0.495 0.000 1.724 58 c HN 0.739 nan 8.230 nan 0.000 0.560 59 S N -1.645 113.812 115.700 -0.405 0.000 2.663 59 S HA 0.238 4.744 4.470 0.060 0.000 0.243 59 S C 0.313 174.804 174.600 -0.182 0.000 1.009 59 S CA -0.411 57.640 58.200 -0.248 0.000 0.988 59 S CB 0.033 63.162 63.200 -0.118 0.000 0.896 59 S HN 0.692 nan 8.310 nan 0.000 0.502 60 Q N 1.390 121.029 119.800 -0.268 0.000 3.065 60 Q HA 0.392 4.768 4.340 0.060 0.000 0.207 60 Q C -0.308 175.619 176.000 -0.122 0.000 1.165 60 Q CA -0.779 54.740 55.803 -0.474 0.000 0.371 60 Q CB 0.238 28.427 28.738 -0.914 0.000 5.665 60 Q HN 0.230 nan 8.270 nan 0.000 0.313 61 K N 2.631 122.941 120.400 -0.150 0.000 2.338 61 K HA 0.045 4.401 4.320 0.060 0.000 0.290 61 K C -0.677 175.989 176.600 0.110 0.000 1.069 61 K CA 0.054 56.417 56.287 0.127 0.000 0.941 61 K CB 0.022 32.624 32.500 0.170 0.000 1.023 61 K HN 0.404 nan 8.250 nan 0.000 0.477 62 N N 3.815 122.567 118.700 0.087 0.000 2.470 62 N HA 0.111 4.886 4.740 0.060 0.000 0.268 62 N C -0.666 174.737 175.510 -0.179 0.000 1.136 62 N CA -0.330 52.599 53.050 -0.202 0.000 0.961 62 N CB 0.781 39.201 38.487 -0.112 0.000 1.067 62 N HN 0.337 nan 8.380 nan 0.000 0.468 63 V N 0.084 119.835 119.914 -0.271 0.000 3.181 63 V HA 0.823 4.979 4.120 0.060 0.000 0.308 63 V C -0.267 175.716 176.094 -0.186 0.000 1.214 63 V CA -1.197 61.001 62.300 -0.171 0.000 1.053 63 V CB 0.904 32.651 31.823 -0.126 0.000 1.069 63 V HN 0.703 nan 8.190 nan 0.000 0.441 64 A N 0.270 123.016 122.820 -0.124 0.000 2.351 64 A HA 0.674 5.030 4.320 0.060 0.000 0.257 64 A C 0.318 177.840 177.584 -0.103 0.000 1.087 64 A CA -0.131 51.841 52.037 -0.109 0.000 0.798 64 A CB 0.189 19.144 19.000 -0.075 0.000 1.033 64 A HN 1.203 nan 8.150 nan 0.000 0.488 65 c N 1.110 119.653 118.600 -0.095 0.000 2.422 65 c HA 0.326 4.931 4.570 0.060 0.000 0.364 65 c C 1.979 176.038 174.090 -0.051 0.000 1.251 65 c CA -0.788 55.497 56.329 -0.074 0.000 2.441 65 c CB 0.766 43.225 42.510 -0.084 0.000 2.393 65 c HN 0.966 nan 8.230 nan 0.000 0.606 66 K N 2.098 122.484 120.400 -0.024 0.000 2.103 66 K HA -0.148 4.208 4.320 0.060 0.000 0.207 66 K C 1.410 177.997 176.600 -0.023 0.000 1.048 66 K CA 1.668 57.949 56.287 -0.010 0.000 0.930 66 K CB -0.457 32.058 32.500 0.025 0.000 0.716 66 K HN 0.800 nan 8.250 nan 0.000 0.444 67 N N -0.221 118.454 118.700 -0.043 0.000 2.461 67 N HA -0.039 4.737 4.740 0.060 0.000 0.188 67 N C 1.090 176.571 175.510 -0.048 0.000 1.134 67 N CA 1.127 54.147 53.050 -0.049 0.000 0.878 67 N CB 0.333 38.773 38.487 -0.077 0.000 0.972 67 N HN 0.274 nan 8.380 nan 0.000 0.456 68 G N -0.548 108.223 108.800 -0.048 0.000 2.217 68 G HA2 -0.302 3.694 3.960 0.060 0.000 0.246 68 G HA3 -0.302 3.694 3.960 0.060 0.000 0.246 68 G C -0.105 174.763 174.900 -0.052 0.000 0.990 68 G CA 0.181 45.254 45.100 -0.045 0.000 0.627 68 G HN 0.512 nan 8.290 nan 0.000 0.522 69 Q N 0.287 120.049 119.800 -0.063 0.000 2.417 69 Q HA 0.480 4.856 4.340 0.060 0.000 0.241 69 Q C 1.465 177.418 176.000 -0.077 0.000 1.008 69 Q CA 0.807 56.572 55.803 -0.063 0.000 0.901 69 Q CB 0.538 29.235 28.738 -0.069 0.000 1.259 69 Q HN 0.448 nan 8.270 nan 0.000 0.489 70 T N -2.618 111.892 114.554 -0.073 0.000 3.176 70 T HA 0.053 4.439 4.350 0.060 0.000 0.263 70 T C 0.383 174.994 174.700 -0.147 0.000 1.021 70 T CA -0.428 61.610 62.100 -0.104 0.000 0.905 70 T CB -0.126 68.697 68.868 -0.076 0.000 1.057 70 T HN 0.599 nan 8.240 nan 0.000 0.558 71 N N 0.699 119.332 118.700 -0.110 0.000 2.389 71 N HA 0.132 4.908 4.740 0.060 0.000 0.237 71 N C -0.462 174.929 175.510 -0.198 0.000 1.148 71 N CA -0.439 52.567 53.050 -0.074 0.000 0.854 71 N CB -0.762 37.768 38.487 0.072 0.000 1.115 71 N HN 0.285 nan 8.380 nan 0.000 0.492 72 c N 0.551 118.918 118.600 -0.388 0.000 2.365 72 c HA 0.601 5.207 4.570 0.060 0.000 0.349 72 c C -0.685 172.978 174.090 -0.711 0.000 1.191 72 c CA -0.401 55.717 56.329 -0.351 0.000 2.114 72 c CB -0.140 42.251 42.510 -0.197 0.000 2.367 72 c HN 0.438 nan 8.230 nan 0.000 0.530 73 Y N 0.701 120.941 120.300 -0.101 0.000 2.492 73 Y HA 0.485 5.070 4.550 0.059 0.000 0.346 73 Y C -0.094 175.732 175.900 -0.123 0.000 0.997 73 Y CA -0.517 57.521 58.100 -0.104 0.000 1.025 73 Y CB 1.213 39.603 38.460 -0.116 0.000 1.263 73 Y HN 0.606 nan 8.280 nan 0.000 0.454 74 Q N 2.064 121.875 119.800 0.020 0.000 2.293 74 Q HA 0.515 4.891 4.340 0.060 0.000 0.261 74 Q C -0.629 175.362 176.000 -0.014 0.000 0.960 74 Q CA -0.881 54.916 55.803 -0.009 0.000 0.882 74 Q CB 1.356 30.081 28.738 -0.021 0.000 1.275 74 Q HN 0.810 nan 8.270 nan 0.000 0.445 75 S N 3.171 118.891 115.700 0.032 0.000 2.562 75 S HA 0.049 4.555 4.470 0.060 0.000 0.281 75 S C 0.409 175.132 174.600 0.205 0.000 1.333 75 S CA -0.366 57.858 58.200 0.039 0.000 1.052 75 S CB 0.357 63.606 63.200 0.082 0.000 0.884 75 S HN 0.655 nan 8.310 nan 0.000 0.506 76 Y N 2.186 122.577 120.300 0.152 0.000 2.200 76 Y HA 0.068 4.654 4.550 0.060 0.000 0.290 76 Y C 1.723 177.764 175.900 0.236 0.000 1.137 76 Y CA 0.151 58.346 58.100 0.158 0.000 1.163 76 Y CB -0.876 37.639 38.460 0.092 0.000 0.988 76 Y HN 0.594 nan 8.280 nan 0.000 0.518 77 S N -0.453 115.421 115.700 0.290 0.000 2.713 77 S HA 0.379 4.885 4.470 0.060 0.000 0.283 77 S C 0.263 174.785 174.600 -0.130 0.000 1.161 77 S CA -0.629 57.636 58.200 0.108 0.000 0.999 77 S CB 1.247 64.493 63.200 0.076 0.000 1.039 77 S HN 0.292 nan 8.310 nan 0.000 0.548 78 T N -0.196 114.185 114.554 -0.288 0.000 2.913 78 T HA 0.675 5.061 4.350 0.060 0.000 0.287 78 T C -0.268 174.358 174.700 -0.123 0.000 1.008 78 T CA -0.625 61.249 62.100 -0.376 0.000 1.067 78 T CB 0.195 68.871 68.868 -0.321 0.000 0.996 78 T HN 0.464 nan 8.240 nan 0.000 0.513 79 M N 1.503 121.063 119.600 -0.066 0.000 2.644 79 M HA 0.411 4.927 4.480 0.060 0.000 0.304 79 M C 0.100 176.416 176.300 0.025 0.000 1.215 79 M CA -0.973 54.330 55.300 0.005 0.000 0.871 79 M CB 2.590 35.215 32.600 0.041 0.000 1.740 79 M HN 0.730 nan 8.290 nan 0.000 0.464 80 S N 2.921 118.654 115.700 0.055 0.000 2.455 80 S HA 0.588 5.094 4.470 0.060 0.000 0.278 80 S C -0.676 173.989 174.600 0.108 0.000 1.216 80 S CA -0.614 57.642 58.200 0.093 0.000 1.055 80 S CB -0.394 62.883 63.200 0.127 0.000 0.939 80 S HN 0.543 nan 8.310 nan 0.000 0.494 81 I N 1.765 122.385 120.570 0.083 0.000 2.969 81 I HA 0.695 4.901 4.170 0.060 0.000 0.307 81 I C -0.904 175.230 176.117 0.030 0.000 1.149 81 I CA -0.797 60.505 61.300 0.003 0.000 1.008 81 I CB 2.494 40.491 38.000 -0.005 0.000 1.232 81 I HN 0.320 nan 8.210 nan 0.000 0.435 82 T N 2.079 116.624 114.554 -0.015 0.000 2.840 82 T HA 0.303 4.689 4.350 0.060 0.000 0.287 82 T C -1.134 173.601 174.700 0.059 0.000 0.991 82 T CA -0.180 61.946 62.100 0.042 0.000 0.964 82 T CB 1.226 70.110 68.868 0.027 0.000 0.954 82 T HN 0.717 nan 8.240 nan 0.000 0.438 83 D N 1.568 121.997 120.400 0.050 0.000 2.249 83 D HA 0.440 5.116 4.640 0.060 0.000 0.246 83 D C -0.689 175.669 176.300 0.096 0.000 1.114 83 D CA -0.254 53.769 54.000 0.039 0.000 0.854 83 D CB 0.551 41.375 40.800 0.041 0.000 1.132 83 D HN 0.485 nan 8.370 nan 0.000 0.461 84 c N 4.456 123.108 118.600 0.085 0.000 2.298 84 c HA 0.625 5.231 4.570 0.060 0.000 0.323 84 c C -0.080 174.125 174.090 0.192 0.000 1.284 84 c CA -0.780 55.632 56.329 0.139 0.000 1.577 84 c CB 0.074 42.613 42.510 0.048 0.000 2.249 84 c HN 0.615 nan 8.230 nan 0.000 0.497 85 R N 2.277 122.947 120.500 0.283 0.000 2.532 85 R HA 0.320 4.696 4.340 0.060 0.000 0.297 85 R C -0.414 176.029 176.300 0.239 0.000 0.984 85 R CA -0.335 55.918 56.100 0.255 0.000 0.884 85 R CB 1.108 31.486 30.300 0.130 0.000 1.182 85 R HN 0.871 nan 8.270 nan 0.000 0.442 86 E N 1.998 122.260 120.200 0.102 0.000 2.442 86 E HA -0.021 4.365 4.350 0.060 0.000 0.262 86 E C -0.260 176.265 176.600 -0.124 0.000 1.004 86 E CA 0.320 56.554 56.400 -0.277 0.000 0.928 86 E CB 0.762 30.304 29.700 -0.265 0.000 0.937 86 E HN 0.645 nan 8.360 nan 0.000 0.446 87 T N 0.536 114.997 114.554 -0.155 0.000 2.828 87 T HA 0.222 4.608 4.350 0.060 0.000 0.290 87 T C 1.256 175.919 174.700 -0.063 0.000 1.019 87 T CA -0.367 61.690 62.100 -0.072 0.000 1.031 87 T CB 1.449 70.280 68.868 -0.061 0.000 1.001 87 T HN 0.501 nan 8.240 nan 0.000 0.531 88 G N -0.010 108.770 108.800 -0.033 0.000 2.509 88 G HA2 -0.090 3.906 3.960 0.060 0.000 0.218 88 G HA3 -0.090 3.906 3.960 0.060 0.000 0.218 88 G C 1.591 176.475 174.900 -0.028 0.000 1.124 88 G CA 0.655 45.741 45.100 -0.024 0.000 0.776 88 G HN 0.912 nan 8.290 nan 0.000 0.547 89 S N -0.530 115.149 115.700 -0.035 0.000 2.470 89 S HA 0.191 4.697 4.470 0.060 0.000 0.222 89 S C 1.357 175.931 174.600 -0.043 0.000 1.024 89 S CA 0.575 58.756 58.200 -0.032 0.000 0.931 89 S CB -0.189 62.994 63.200 -0.027 0.000 0.791 89 S HN 0.193 nan 8.310 nan 0.000 0.513 90 S N 2.018 117.674 115.700 -0.072 0.000 2.715 90 S HA 0.074 4.580 4.470 0.060 0.000 0.318 90 S C -0.348 174.222 174.600 -0.050 0.000 1.242 90 S CA 0.185 58.328 58.200 -0.095 0.000 1.044 90 S CB -0.163 62.920 63.200 -0.194 0.000 0.760 90 S HN 0.596 nan 8.310 nan 0.000 0.501 91 K N 3.957 124.340 120.400 -0.028 0.000 2.601 91 K HA 0.203 4.559 4.320 0.060 0.000 0.249 91 K C -1.331 175.294 176.600 0.041 0.000 0.966 91 K CA -0.760 55.536 56.287 0.014 0.000 0.827 91 K CB 0.915 33.415 32.500 -0.000 0.000 1.178 91 K HN 0.700 nan 8.250 nan 0.000 0.437 92 Y N 5.755 126.041 120.300 -0.023 0.000 2.597 92 Y HA 0.084 4.670 4.550 0.060 0.000 0.336 92 Y C -1.387 174.510 175.900 -0.006 0.000 1.216 92 Y CA -0.808 57.287 58.100 -0.008 0.000 1.463 92 Y CB 0.843 39.303 38.460 0.001 0.000 1.303 92 Y HN 0.543 nan 8.280 nan 0.000 0.576 93 P HA 0.032 nan 4.420 nan 0.000 0.253 93 P C -1.009 176.066 177.300 -0.375 0.000 1.260 93 P CA 0.492 62.930 63.100 -1.104 0.000 0.800 93 P CB 0.074 31.194 31.700 -0.967 0.000 1.162 94 N N 0.230 118.814 118.700 -0.192 0.000 3.105 94 N HA 0.138 4.914 4.740 0.060 0.000 0.256 94 N C -0.597 174.887 175.510 -0.043 0.000 1.174 94 N CA -0.201 52.795 53.050 -0.090 0.000 1.030 94 N CB -0.242 38.200 38.487 -0.075 0.000 1.305 94 N HN 0.089 nan 8.380 nan 0.000 0.509 95 c N 1.469 120.071 118.600 0.003 0.000 2.576 95 c HA 0.684 5.290 4.570 0.060 0.000 0.401 95 c C 0.978 175.025 174.090 -0.072 0.000 1.314 95 c CA -0.907 55.412 56.329 -0.017 0.000 1.855 95 c CB -1.277 41.336 42.510 0.171 0.000 2.537 95 c HN 0.623 nan 8.230 nan 0.000 0.578 96 A N 3.596 126.258 122.820 -0.262 0.000 2.355 96 A HA 0.850 5.206 4.320 0.060 0.000 0.317 96 A C -1.320 176.018 177.584 -0.410 0.000 1.094 96 A CA -0.358 51.574 52.037 -0.176 0.000 0.764 96 A CB 0.682 19.624 19.000 -0.096 0.000 1.230 96 A HN 0.805 nan 8.150 nan 0.000 0.448 97 Y N 0.526 120.850 120.300 0.040 0.000 2.545 97 Y HA 0.604 5.186 4.550 0.053 0.000 0.348 97 Y C 0.167 176.100 175.900 0.056 0.000 1.002 97 Y CA -0.900 57.232 58.100 0.053 0.000 1.039 97 Y CB 2.134 40.637 38.460 0.071 0.000 1.271 97 Y HN 0.668 nan 8.280 nan 0.000 0.467 98 K N 0.740 121.268 120.400 0.213 0.000 2.156 98 K HA 0.520 4.876 4.320 0.060 0.000 0.271 98 K C -1.047 175.656 176.600 0.173 0.000 0.995 98 K CA -0.226 56.149 56.287 0.146 0.000 0.890 98 K CB 1.071 33.629 32.500 0.097 0.000 1.073 98 K HN 0.635 nan 8.250 nan 0.000 0.454 99 T N 3.550 118.189 114.554 0.142 0.000 2.771 99 T HA 0.415 4.801 4.350 0.060 0.000 0.281 99 T C -0.961 173.788 174.700 0.081 0.000 0.982 99 T CA -0.532 61.651 62.100 0.138 0.000 0.978 99 T CB 1.066 70.025 68.868 0.152 0.000 0.930 99 T HN 0.597 nan 8.240 nan 0.000 0.447 100 T N 3.540 118.136 114.554 0.069 0.000 2.906 100 T HA 0.364 4.750 4.350 0.060 0.000 0.302 100 T C -0.473 174.239 174.700 0.020 0.000 1.002 100 T CA -0.749 61.376 62.100 0.041 0.000 0.988 100 T CB 1.576 70.472 68.868 0.048 0.000 0.972 100 T HN 0.476 nan 8.240 nan 0.000 0.447 101 Q N 2.561 122.359 119.800 -0.003 0.000 2.261 101 Q HA 0.752 5.128 4.340 0.060 0.000 0.252 101 Q C -0.915 175.089 176.000 0.006 0.000 0.915 101 Q CA -0.308 55.486 55.803 -0.014 0.000 0.915 101 Q CB 0.964 29.671 28.738 -0.051 0.000 1.204 101 Q HN 0.885 nan 8.270 nan 0.000 0.421 102 A N 3.857 126.688 122.820 0.018 0.000 2.599 102 A HA 0.587 4.943 4.320 0.060 0.000 0.290 102 A C -1.482 176.116 177.584 0.024 0.000 1.101 102 A CA -0.874 51.176 52.037 0.022 0.000 0.674 102 A CB 1.512 20.531 19.000 0.031 0.000 1.277 102 A HN 0.787 nan 8.150 nan 0.000 0.419 103 N N 0.993 119.701 118.700 0.014 0.000 2.564 103 N HA 0.435 5.211 4.740 0.060 0.000 0.248 103 N C -1.240 174.260 175.510 -0.018 0.000 0.986 103 N CA -0.089 52.960 53.050 -0.002 0.000 0.921 103 N CB 1.125 39.604 38.487 -0.013 0.000 1.136 103 N HN 0.587 nan 8.380 nan 0.000 0.509 104 K N 0.655 121.045 120.400 -0.017 0.000 2.469 104 K HA 0.407 4.763 4.320 0.060 0.000 0.268 104 K C -0.785 175.780 176.600 -0.058 0.000 1.027 104 K CA -0.807 55.471 56.287 -0.015 0.000 0.893 104 K CB 1.930 34.476 32.500 0.077 0.000 1.460 104 K HN 0.365 nan 8.250 nan 0.000 0.449 105 H N 1.176 120.280 119.070 0.057 0.000 2.562 105 H HA 0.272 4.859 4.556 0.051 0.000 0.352 105 H C 0.024 175.375 175.328 0.039 0.000 1.125 105 H CA -0.087 55.990 56.048 0.049 0.000 1.379 105 H CB 0.807 30.593 29.762 0.039 0.000 1.464 105 H HN 0.470 nan 8.280 nan 0.000 0.563 106 I N -0.199 120.451 120.570 0.134 0.000 2.750 106 I HA 0.546 4.752 4.170 0.060 0.000 0.308 106 I C -0.603 175.453 176.117 -0.100 0.000 1.016 106 I CA -1.037 60.279 61.300 0.028 0.000 1.098 106 I CB 1.816 39.904 38.000 0.146 0.000 1.279 106 I HN 0.321 nan 8.210 nan 0.000 0.454 107 I N 5.090 125.460 120.570 -0.334 0.000 2.447 107 I HA 0.512 4.718 4.170 0.060 0.000 0.287 107 I C -0.543 175.321 176.117 -0.422 0.000 1.023 107 I CA -0.873 60.256 61.300 -0.285 0.000 1.083 107 I CB 1.975 39.839 38.000 -0.227 0.000 1.245 107 I HN 0.564 nan 8.210 nan 0.000 0.434 108 V N 2.573 122.350 119.914 -0.228 0.000 2.914 108 V HA 0.943 5.099 4.120 0.060 0.000 0.314 108 V C -0.144 175.906 176.094 -0.073 0.000 1.084 108 V CA -0.777 61.409 62.300 -0.191 0.000 0.963 108 V CB 1.755 33.458 31.823 -0.201 0.000 1.025 108 V HN 0.733 nan 8.190 nan 0.000 0.432 109 A N 1.664 124.472 122.820 -0.019 0.000 2.301 109 A HA 0.766 5.122 4.320 0.060 0.000 0.312 109 A C -0.111 177.407 177.584 -0.111 0.000 1.182 109 A CA -0.324 51.705 52.037 -0.013 0.000 0.826 109 A CB 0.500 19.514 19.000 0.024 0.000 1.134 109 A HN 1.160 nan 8.150 nan 0.000 0.501 110 c N 1.113 119.631 118.600 -0.136 0.000 2.493 110 c HA 0.891 5.497 4.570 0.060 0.000 0.326 110 c C 0.152 173.964 174.090 -0.463 0.000 1.200 110 c CA -0.364 55.692 56.329 -0.456 0.000 1.739 110 c CB 0.941 42.942 42.510 -0.848 0.000 2.300 110 c HN 1.007 nan 8.230 nan 0.000 0.500 111 E N 0.190 120.130 120.200 -0.434 0.000 2.401 111 E HA 0.533 4.919 4.350 0.060 0.000 0.280 111 E C -0.258 176.345 176.600 0.005 0.000 1.039 111 E CA 0.277 56.619 56.400 -0.097 0.000 0.814 111 E CB 2.052 31.739 29.700 -0.022 0.000 1.275 111 E HN 1.380 nan 8.360 nan 0.000 0.448 112 G N 2.063 110.954 108.800 0.152 0.000 2.728 112 G HA2 -0.228 3.768 3.960 0.060 0.000 0.294 112 G HA3 -0.228 3.768 3.960 0.060 0.000 0.294 112 G C -0.940 174.055 174.900 0.158 0.000 1.342 112 G CA -0.151 45.022 45.100 0.122 0.000 0.866 112 G HN 0.613 nan 8.290 nan 0.000 0.534 113 N N 0.999 119.751 118.700 0.088 0.000 2.540 113 N HA 0.494 5.270 4.740 0.060 0.000 0.275 113 N C -1.833 173.705 175.510 0.046 0.000 1.053 113 N CA -1.052 52.039 53.050 0.069 0.000 0.876 113 N CB 1.304 39.816 38.487 0.043 0.000 1.284 113 N HN 0.722 nan 8.380 nan 0.000 0.518 114 P HA 0.003 nan 4.420 nan 0.000 0.269 114 P C -1.056 176.302 177.300 0.098 0.000 1.215 114 P CA -0.037 63.100 63.100 0.062 0.000 0.780 114 P CB 0.707 32.429 31.700 0.037 0.000 0.898 115 Y N 2.901 123.173 120.300 -0.048 0.000 2.640 115 Y HA 0.301 4.889 4.550 0.063 0.000 0.355 115 Y C 0.299 176.142 175.900 -0.095 0.000 1.088 115 Y CA -0.216 57.844 58.100 -0.067 0.000 1.443 115 Y CB -0.373 38.038 38.460 -0.081 0.000 1.224 115 Y HN 0.254 nan 8.280 nan 0.000 0.516 116 V N 3.793 123.559 119.914 -0.247 0.000 3.158 116 V HA 0.756 4.912 4.120 0.060 0.000 0.311 116 V C -2.935 172.924 176.094 -0.392 0.000 1.181 116 V CA -3.400 58.738 62.300 -0.270 0.000 1.054 116 V CB 1.973 33.714 31.823 -0.137 0.000 1.085 116 V HN 0.410 nan 8.190 nan 0.000 0.446 117 P HA 0.315 nan 4.420 nan 0.000 0.271 117 P C 0.387 177.291 177.300 -0.659 0.000 1.216 117 P CA 0.279 62.946 63.100 -0.723 0.000 0.771 117 P CB 1.002 31.956 31.700 -1.243 0.000 0.864 118 V N -0.384 119.309 119.914 -0.368 0.000 3.451 118 V HA 0.386 4.542 4.120 0.060 0.000 0.288 118 V C -0.033 176.191 176.094 0.217 0.000 1.502 118 V CA 0.211 62.488 62.300 -0.039 0.000 1.026 118 V CB -0.826 30.993 31.823 -0.007 0.000 0.840 118 V HN 0.593 nan 8.190 nan 0.000 0.437 119 H N -0.247 118.854 119.070 0.052 0.000 3.086 119 H HA 0.565 5.157 4.556 0.060 0.000 0.353 119 H C -2.038 173.403 175.328 0.188 0.000 1.134 119 H CA -0.725 55.443 56.048 0.200 0.000 1.248 119 H CB 1.924 31.728 29.762 0.071 0.000 1.878 119 H HN 0.140 nan 8.280 nan 0.000 0.527 120 F N 4.802 124.474 119.950 -0.464 0.000 2.391 120 F HA 0.229 4.758 4.527 0.004 0.000 0.359 120 F C 0.507 175.885 175.800 -0.703 0.000 1.122 120 F CA -0.171 57.534 58.000 -0.492 0.000 1.120 120 F CB 1.012 39.480 39.000 -0.886 0.000 1.142 120 F HN 0.810 nan 8.300 nan 0.000 0.483 121 D N 3.706 123.670 120.400 -0.727 0.000 2.144 121 D HA 0.369 5.045 4.640 0.060 0.000 0.207 121 D C -0.172 175.934 176.300 -0.323 0.000 0.970 121 D CA 1.321 55.118 54.000 -0.337 0.000 0.853 121 D CB 0.390 41.118 40.800 -0.121 0.000 1.007 121 D HN 0.630 nan 8.370 nan 0.000 0.469 122 A N -1.230 121.226 122.820 -0.606 0.000 2.522 122 A HA 0.540 4.896 4.320 0.060 0.000 0.291 122 A C -1.378 176.046 177.584 -0.267 0.000 1.039 122 A CA -0.302 51.584 52.037 -0.253 0.000 0.643 122 A CB 0.621 19.564 19.000 -0.095 0.000 1.310 122 A HN 0.193 nan 8.150 nan 0.000 0.436 123 S N -0.525 115.203 115.700 0.046 0.000 2.536 123 S HA 0.901 5.407 4.470 0.060 0.000 0.298 123 S C -0.133 174.516 174.600 0.082 0.000 1.083 123 S CA 0.016 58.284 58.200 0.112 0.000 0.995 123 S CB 1.209 64.556 63.200 0.244 0.000 1.058 123 S HN 2.222 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.976 119.914 0.104 0.000 2.409 124 V HA 0.000 4.156 4.120 0.060 0.000 0.244 124 V CA 0.000 62.359 62.300 0.099 0.000 1.235 124 V CB 0.000 31.851 31.823 0.046 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556