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 3d6p_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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.082 122.295 120.200 0.022 0.000 2.452 2 E HA -0.012 4.333 4.350 -0.008 0.000 0.261 2 E C -0.345 176.275 176.600 0.034 0.000 0.987 2 E CA 0.240 56.657 56.400 0.027 0.000 0.926 2 E CB 0.590 30.306 29.700 0.027 0.000 0.934 2 E HN 0.528 nan 8.360 nan 0.000 0.452 3 T N 1.398 115.975 114.554 0.038 0.000 2.860 3 T HA 0.308 4.653 4.350 -0.008 0.000 0.299 3 T C 1.194 175.929 174.700 0.059 0.000 1.045 3 T CA -0.212 61.913 62.100 0.042 0.000 1.071 3 T CB 1.562 70.454 68.868 0.039 0.000 0.985 3 T HN 0.520 nan 8.240 nan 0.000 0.537 4 A N 1.756 124.613 122.820 0.060 0.000 1.902 4 A HA 0.157 4.471 4.320 -0.008 0.000 0.217 4 A C 2.671 180.326 177.584 0.118 0.000 1.181 4 A CA 1.827 53.916 52.037 0.086 0.000 0.623 4 A CB -1.541 17.498 19.000 0.066 0.000 0.818 4 A HN 1.273 nan 8.150 nan 0.000 0.443 5 A N -0.182 122.686 122.820 0.081 0.000 1.902 5 A HA 0.133 4.448 4.320 -0.008 0.000 0.217 5 A C 2.494 180.172 177.584 0.157 0.000 1.181 5 A CA 2.190 54.282 52.037 0.092 0.000 0.623 5 A CB -0.965 18.057 19.000 0.036 0.000 0.818 5 A HN 1.063 nan 8.150 nan 0.000 0.443 6 A N -0.440 122.447 122.820 0.111 0.000 1.929 6 A HA -0.101 4.214 4.320 -0.008 0.000 0.216 6 A C 2.115 179.761 177.584 0.104 0.000 1.176 6 A CA 1.835 53.932 52.037 0.099 0.000 0.628 6 A CB -0.416 18.622 19.000 0.062 0.000 0.816 6 A HN 0.554 nan 8.150 nan 0.000 0.444 7 K N -1.299 119.165 120.400 0.107 0.000 2.057 7 K HA -0.181 4.134 4.320 -0.008 0.000 0.207 7 K C 1.783 178.449 176.600 0.110 0.000 1.049 7 K CA 1.702 58.040 56.287 0.085 0.000 0.931 7 K CB -0.354 32.199 32.500 0.088 0.000 0.714 7 K HN 0.402 nan 8.250 nan 0.000 0.440 8 F N 2.228 122.224 119.950 0.076 0.000 2.095 8 F HA -0.196 4.327 4.527 -0.007 0.000 0.298 8 F C 1.872 177.738 175.800 0.109 0.000 1.104 8 F CA 1.828 59.917 58.000 0.149 0.000 1.232 8 F CB -0.026 39.056 39.000 0.137 0.000 0.987 8 F HN 0.142 nan 8.300 nan 0.000 0.475 9 E N -0.148 120.184 120.200 0.219 0.000 2.077 9 E HA -0.267 4.078 4.350 -0.008 0.000 0.193 9 E C 2.330 178.920 176.600 -0.017 0.000 0.989 9 E CA 1.209 57.671 56.400 0.104 0.000 0.800 9 E CB -0.307 29.482 29.700 0.148 0.000 0.746 9 E HN 0.421 nan 8.360 nan 0.000 0.452 10 R N 1.005 121.490 120.500 -0.024 0.000 2.075 10 R HA -0.153 4.182 4.340 -0.008 0.000 0.232 10 R C 2.151 178.378 176.300 -0.121 0.000 1.126 10 R CA 1.508 57.581 56.100 -0.045 0.000 0.963 10 R CB 0.085 30.365 30.300 -0.033 0.000 0.858 10 R HN 0.178 nan 8.270 nan 0.000 0.435 11 Q N -1.535 118.072 119.800 -0.322 0.000 2.269 11 Q HA -0.069 4.266 4.340 -0.008 0.000 0.201 11 Q C 0.903 176.266 176.000 -1.061 0.000 0.946 11 Q CA 0.809 56.196 55.803 -0.693 0.000 0.877 11 Q CB 0.469 28.625 28.738 -0.970 0.000 0.963 11 Q HN 0.582 nan 8.270 nan 0.000 0.472 12 H N -2.098 116.662 119.070 -0.518 0.000 3.440 12 H HA 0.252 4.803 4.556 -0.008 0.000 0.259 12 H C 0.051 175.185 175.328 -0.322 0.000 1.120 12 H CA 0.006 55.635 56.048 -0.697 0.000 1.191 12 H CB 0.976 30.050 29.762 -1.146 0.000 1.537 12 H HN 0.077 nan 8.280 nan 0.000 0.547 13 M N 1.546 121.118 119.600 -0.048 0.000 2.129 13 M HA 0.221 4.696 4.480 -0.008 0.000 0.348 13 M C -0.636 175.751 176.300 0.145 0.000 1.116 13 M CA -0.237 55.105 55.300 0.071 0.000 1.022 13 M CB 1.508 34.160 32.600 0.086 0.000 1.599 13 M HN -0.017 nan 8.290 nan 0.000 0.449 14 D N 1.139 121.639 120.400 0.167 0.000 2.517 14 D HA 0.317 4.952 4.640 -0.008 0.000 0.263 14 D C 0.226 176.669 176.300 0.238 0.000 1.233 14 D CA -0.009 54.096 54.000 0.174 0.000 0.849 14 D CB 0.847 41.745 40.800 0.163 0.000 1.261 14 D HN 0.414 nan 8.370 nan 0.000 0.516 15 S N -0.087 115.701 115.700 0.146 0.000 2.453 15 S HA -0.149 4.316 4.470 -0.008 0.000 0.231 15 S C 2.160 176.815 174.600 0.092 0.000 1.005 15 S CA 0.906 59.182 58.200 0.128 0.000 0.949 15 S CB -0.096 63.158 63.200 0.090 0.000 0.774 15 S HN 0.643 nan 8.310 nan 0.000 0.510 16 S N 1.738 117.479 115.700 0.069 0.000 2.407 16 S HA -0.213 4.252 4.470 -0.008 0.000 0.244 16 S C 0.999 175.594 174.600 -0.007 0.000 1.077 16 S CA 1.704 59.919 58.200 0.025 0.000 1.159 16 S CB -1.190 62.019 63.200 0.016 0.000 1.045 16 S HN 0.498 nan 8.310 nan 0.000 0.438 17 T N 0.852 115.375 114.554 -0.051 0.000 2.940 17 T HA 0.616 4.961 4.350 -0.008 0.000 0.288 17 T C 1.262 175.884 174.700 -0.130 0.000 1.045 17 T CA -0.207 61.823 62.100 -0.117 0.000 1.018 17 T CB 1.758 70.509 68.868 -0.196 0.000 1.151 17 T HN 0.431 nan 8.240 nan 0.000 0.529 18 S N -0.585 115.045 115.700 -0.117 0.000 2.461 18 S HA 0.417 4.882 4.470 -0.008 0.000 0.228 18 S C 0.694 175.201 174.600 -0.155 0.000 1.005 18 S CA 0.156 58.308 58.200 -0.079 0.000 0.942 18 S CB -0.168 63.003 63.200 -0.049 0.000 0.776 18 S HN 1.085 nan 8.310 nan 0.000 0.514 19 A N 0.110 122.739 122.820 -0.318 0.000 2.610 19 A HA 0.800 5.115 4.320 -0.008 0.000 0.291 19 A C -0.699 176.531 177.584 -0.591 0.000 1.086 19 A CA -0.505 51.296 52.037 -0.394 0.000 0.677 19 A CB 0.540 19.426 19.000 -0.190 0.000 1.278 19 A HN 0.892 nan 8.150 nan 0.000 0.414 20 A N 0.903 123.343 122.820 -0.634 0.000 2.409 20 A HA 0.560 4.875 4.320 -0.008 0.000 0.267 20 A C 1.017 178.380 177.584 -0.369 0.000 1.127 20 A CA 0.469 52.028 52.037 -0.798 0.000 0.795 20 A CB -0.246 18.184 19.000 -0.950 0.000 1.061 20 A HN 1.090 nan 8.150 nan 0.000 0.502 21 S N 1.545 117.107 115.700 -0.230 0.000 2.412 21 S HA -0.003 4.462 4.470 -0.008 0.000 0.199 21 S C 1.415 175.995 174.600 -0.033 0.000 1.099 21 S CA 1.023 59.170 58.200 -0.087 0.000 1.243 21 S CB -0.538 62.645 63.200 -0.028 0.000 0.996 21 S HN 1.130 nan 8.310 nan 0.000 0.402 22 S N 1.439 117.155 115.700 0.026 0.000 2.669 22 S HA 0.282 4.747 4.470 -0.008 0.000 0.270 22 S C 1.251 175.891 174.600 0.066 0.000 1.225 22 S CA -0.107 58.115 58.200 0.036 0.000 0.991 22 S CB 1.118 64.340 63.200 0.037 0.000 0.987 22 S HN 0.497 nan 8.310 nan 0.000 0.552 23 S N 0.304 116.037 115.700 0.054 0.000 2.469 23 S HA -0.164 4.301 4.470 -0.008 0.000 0.238 23 S C 1.226 175.882 174.600 0.094 0.000 0.998 23 S CA 1.350 59.592 58.200 0.069 0.000 0.957 23 S CB -0.886 62.344 63.200 0.050 0.000 0.764 23 S HN 0.798 nan 8.310 nan 0.000 0.514 24 N N 0.086 118.835 118.700 0.082 0.000 2.398 24 N HA 0.096 4.831 4.740 -0.008 0.000 0.188 24 N C 1.030 176.582 175.510 0.070 0.000 1.122 24 N CA 0.002 53.094 53.050 0.070 0.000 0.866 24 N CB -0.446 38.063 38.487 0.037 0.000 0.970 24 N HN 0.543 nan 8.380 nan 0.000 0.462 25 Y N 0.253 120.540 120.300 -0.021 0.000 2.069 25 Y HA -0.393 4.152 4.550 -0.009 0.000 0.278 25 Y C 2.120 177.975 175.900 -0.076 0.000 1.175 25 Y CA 1.875 59.938 58.100 -0.061 0.000 1.134 25 Y CB -0.674 37.750 38.460 -0.059 0.000 0.965 25 Y HN 0.162 nan 8.280 nan 0.000 0.498 26 c N 0.849 119.473 118.600 0.040 0.000 2.429 26 c HA -0.185 4.380 4.570 -0.008 0.000 0.277 26 c C 2.512 176.505 174.090 -0.162 0.000 1.262 26 c CA 1.209 57.488 56.329 -0.084 0.000 1.733 26 c CB -1.426 41.139 42.510 0.092 0.000 2.010 26 c HN 0.653 nan 8.230 nan 0.000 0.483 27 N N 0.736 119.443 118.700 0.011 0.000 2.061 27 N HA -0.184 4.551 4.740 -0.008 0.000 0.193 27 N C 1.858 177.333 175.510 -0.059 0.000 1.030 27 N CA 1.278 54.367 53.050 0.065 0.000 0.856 27 N CB -0.726 37.816 38.487 0.092 0.000 1.023 27 N HN 0.634 nan 8.380 nan 0.000 0.424 28 Q N 0.120 119.837 119.800 -0.138 0.000 2.046 28 Q HA -0.047 4.288 4.340 -0.008 0.000 0.200 28 Q C 1.717 177.549 176.000 -0.279 0.000 0.975 28 Q CA 1.011 56.704 55.803 -0.184 0.000 0.836 28 Q CB 0.011 28.633 28.738 -0.193 0.000 0.896 28 Q HN 0.257 nan 8.270 nan 0.000 0.428 29 M N -0.129 119.187 119.600 -0.474 0.000 2.156 29 M HA -0.090 4.385 4.480 -0.008 0.000 0.264 29 M C 2.178 178.298 176.300 -0.300 0.000 1.067 29 M CA 0.994 55.940 55.300 -0.590 0.000 1.131 29 M CB -0.783 31.099 32.600 -1.197 0.000 1.368 29 M HN 0.235 nan 8.290 nan 0.000 0.416 30 M N -0.085 119.366 119.600 -0.248 0.000 2.149 30 M HA -0.194 4.281 4.480 -0.008 0.000 0.261 30 M C 2.057 178.306 176.300 -0.085 0.000 1.064 30 M CA 1.502 56.691 55.300 -0.185 0.000 1.102 30 M CB -1.293 31.009 32.600 -0.497 0.000 1.369 30 M HN 0.273 nan 8.290 nan 0.000 0.408 31 K N 0.454 120.808 120.400 -0.076 0.000 2.001 31 K HA -0.125 4.190 4.320 -0.008 0.000 0.208 31 K C 2.127 178.695 176.600 -0.052 0.000 1.048 31 K CA 1.895 58.161 56.287 -0.035 0.000 0.932 31 K CB -0.002 32.480 32.500 -0.030 0.000 0.715 31 K HN 0.369 nan 8.250 nan 0.000 0.437 32 S N 0.240 115.883 115.700 -0.094 0.000 2.447 32 S HA -0.031 4.434 4.470 -0.008 0.000 0.233 32 S C 1.498 176.056 174.600 -0.070 0.000 1.006 32 S CA 0.478 58.624 58.200 -0.090 0.000 0.957 32 S CB -0.066 63.054 63.200 -0.132 0.000 0.773 32 S HN 0.219 nan 8.310 nan 0.000 0.507 33 R N 1.444 121.906 120.500 -0.062 0.000 2.388 33 R HA 0.283 4.617 4.340 -0.008 0.000 0.247 33 R C -0.200 176.083 176.300 -0.027 0.000 0.931 33 R CA -0.016 56.066 56.100 -0.030 0.000 1.082 33 R CB -1.006 29.310 30.300 0.027 0.000 1.135 33 R HN 0.413 nan 8.270 nan 0.000 0.525 34 N N 0.598 119.286 118.700 -0.021 0.000 2.754 34 N HA -0.164 4.571 4.740 -0.008 0.000 0.248 34 N C 0.177 175.684 175.510 -0.005 0.000 1.093 34 N CA 0.571 53.617 53.050 -0.007 0.000 0.699 34 N CB -1.556 36.927 38.487 -0.007 0.000 1.016 34 N HN 0.301 nan 8.380 nan 0.000 0.552 35 L N -0.629 120.589 121.223 -0.008 0.000 2.640 35 L HA 0.146 4.481 4.340 -0.008 0.000 0.230 35 L C 1.571 178.475 176.870 0.056 0.000 1.123 35 L CA 0.999 55.834 54.840 -0.009 0.000 0.900 35 L CB 0.180 42.201 42.059 -0.063 0.000 1.146 35 L HN 0.288 nan 8.230 nan 0.000 0.484 36 T N -4.879 109.729 114.554 0.089 0.000 3.145 36 T HA 0.132 4.477 4.350 -0.008 0.000 0.281 36 T C 0.624 175.451 174.700 0.211 0.000 1.003 36 T CA -0.407 61.799 62.100 0.177 0.000 0.901 36 T CB 0.309 69.300 68.868 0.205 0.000 1.112 36 T HN -0.153 nan 8.240 nan 0.000 0.535 37 K N 2.738 123.213 120.400 0.125 0.000 2.322 37 K HA 0.152 4.466 4.320 -0.008 0.000 0.283 37 K C 0.681 177.320 176.600 0.065 0.000 1.042 37 K CA 1.134 57.496 56.287 0.124 0.000 0.958 37 K CB 0.746 33.282 32.500 0.062 0.000 0.984 37 K HN 0.547 nan 8.250 nan 0.000 0.473 38 D N 0.939 121.388 120.400 0.083 0.000 2.550 38 D HA -0.348 4.287 4.640 -0.008 0.000 0.169 38 D C -0.472 175.352 176.300 -0.793 0.000 1.466 38 D CA 2.126 56.000 54.000 -0.209 0.000 1.315 38 D CB -0.719 40.017 40.800 -0.107 0.000 1.201 38 D HN 0.743 nan 8.370 nan 0.000 0.420 39 R N -1.745 118.444 120.500 -0.518 0.000 2.690 39 R HA 0.720 5.055 4.340 -0.008 0.000 0.269 39 R C -1.412 174.847 176.300 -0.068 0.000 1.037 39 R CA -0.419 55.388 56.100 -0.489 0.000 0.877 39 R CB 0.657 30.779 30.300 -0.296 0.000 1.255 39 R HN 0.145 nan 8.270 nan 0.000 0.467 40 c N 1.866 120.493 118.600 0.045 0.000 2.540 40 c HA 0.319 4.884 4.570 -0.008 0.000 0.377 40 c C 0.344 174.509 174.090 0.126 0.000 1.274 40 c CA -0.412 56.010 56.329 0.155 0.000 1.718 40 c CB -0.592 41.974 42.510 0.094 0.000 2.391 40 c HN 0.772 nan 8.230 nan 0.000 0.565 41 K N 4.868 125.367 120.400 0.166 0.000 2.419 41 K HA 0.060 4.375 4.320 -0.008 0.000 0.282 41 K C -1.593 175.134 176.600 0.212 0.000 1.056 41 K CA -0.703 55.656 56.287 0.119 0.000 1.035 41 K CB 0.701 33.230 32.500 0.048 0.000 0.921 41 K HN 0.364 nan 8.250 nan 0.000 0.472 42 P HA -0.107 nan 4.420 nan 0.000 0.216 42 P C -0.587 176.826 177.300 0.188 0.000 1.153 42 P CA 0.563 63.742 63.100 0.131 0.000 0.844 42 P CB 0.353 32.089 31.700 0.060 0.000 0.787 43 V N -0.467 119.519 119.914 0.120 0.000 2.686 43 V HA 0.514 4.629 4.120 -0.008 0.000 0.306 43 V C -0.752 175.336 176.094 -0.009 0.000 1.065 43 V CA -0.558 61.789 62.300 0.078 0.000 0.894 43 V CB 1.755 33.614 31.823 0.060 0.000 1.004 43 V HN -0.047 nan 8.190 nan 0.000 0.424 44 N N 1.474 120.120 118.700 -0.089 0.000 2.431 44 N HA 0.540 5.275 4.740 -0.008 0.000 0.275 44 N C -1.145 174.129 175.510 -0.393 0.000 1.091 44 N CA -0.270 52.615 53.050 -0.276 0.000 0.922 44 N CB 2.319 40.553 38.487 -0.421 0.000 1.666 44 N HN 0.614 nan 8.380 nan 0.000 0.484 45 T N 2.694 116.920 114.554 -0.547 0.000 2.794 45 T HA 0.515 4.860 4.350 -0.008 0.000 0.280 45 T C -0.901 173.337 174.700 -0.770 0.000 0.987 45 T CA -0.099 61.631 62.100 -0.615 0.000 0.993 45 T CB 0.184 68.520 68.868 -0.886 0.000 0.939 45 T HN 0.236 nan 8.240 nan 0.000 0.449 46 F N 1.648 121.431 119.950 -0.279 0.000 2.450 46 F HA 0.587 5.108 4.527 -0.009 0.000 0.332 46 F C 0.048 175.557 175.800 -0.485 0.000 1.093 46 F CA -1.014 56.810 58.000 -0.292 0.000 1.003 46 F CB 1.450 40.400 39.000 -0.083 0.000 1.151 46 F HN 0.173 nan 8.300 nan 0.000 0.474 47 V N 3.436 123.218 119.914 -0.220 0.000 2.417 47 V HA 0.236 4.350 4.120 -0.008 0.000 0.291 47 V C 0.241 176.199 176.094 -0.227 0.000 1.024 47 V CA -0.670 61.488 62.300 -0.238 0.000 0.861 47 V CB 1.295 33.121 31.823 0.005 0.000 0.985 47 V HN 0.755 nan 8.190 nan 0.000 0.436 48 H N 1.108 120.222 119.070 0.073 0.000 2.551 48 H HA 0.280 4.831 4.556 -0.009 0.000 0.271 48 H C 0.654 176.008 175.328 0.042 0.000 0.984 48 H CA -0.161 55.913 56.048 0.043 0.000 1.164 48 H CB 0.590 30.350 29.762 -0.003 0.000 1.437 48 H HN 0.580 nan 8.280 nan 0.000 0.550 49 E N 1.457 121.732 120.200 0.124 0.000 2.369 49 E HA 0.074 4.419 4.350 -0.008 0.000 0.255 49 E C 0.700 177.355 176.600 0.092 0.000 1.172 49 E CA -0.206 56.251 56.400 0.095 0.000 0.932 49 E CB 0.878 30.624 29.700 0.077 0.000 1.040 49 E HN 0.241 nan 8.360 nan 0.000 0.454 50 S N 0.283 116.028 115.700 0.074 0.000 2.573 50 S HA -0.033 4.432 4.470 -0.008 0.000 0.277 50 S C 1.195 175.841 174.600 0.078 0.000 1.346 50 S CA -0.606 57.636 58.200 0.068 0.000 1.034 50 S CB 0.546 63.777 63.200 0.052 0.000 0.879 50 S HN 0.490 nan 8.310 nan 0.000 0.528 51 L N 2.689 123.960 121.223 0.079 0.000 2.042 51 L HA -0.033 4.302 4.340 -0.008 0.000 0.210 51 L C 2.643 179.550 176.870 0.063 0.000 1.076 51 L CA 2.472 57.365 54.840 0.088 0.000 0.749 51 L CB -1.622 40.486 42.059 0.082 0.000 0.893 51 L HN 0.972 nan 8.230 nan 0.000 0.432 52 A N -0.843 122.005 122.820 0.046 0.000 1.892 52 A HA -0.267 4.048 4.320 -0.008 0.000 0.218 52 A C 2.024 179.624 177.584 0.026 0.000 1.188 52 A CA 2.115 54.170 52.037 0.030 0.000 0.631 52 A CB -0.932 18.084 19.000 0.027 0.000 0.822 52 A HN 0.535 nan 8.150 nan 0.000 0.447 53 D N -0.603 119.819 120.400 0.037 0.000 2.144 53 D HA -0.072 4.563 4.640 -0.008 0.000 0.200 53 D C 2.037 178.356 176.300 0.030 0.000 0.978 53 D CA 1.292 55.313 54.000 0.034 0.000 0.833 53 D CB -0.298 40.529 40.800 0.045 0.000 0.961 53 D HN 0.228 nan 8.370 nan 0.000 0.470 54 V N 0.678 120.624 119.914 0.053 0.000 2.358 54 V HA -0.219 3.896 4.120 -0.008 0.000 0.246 54 V C 2.361 178.449 176.094 -0.011 0.000 1.047 54 V CA 1.451 63.789 62.300 0.063 0.000 1.035 54 V CB -0.520 31.401 31.823 0.163 0.000 0.658 54 V HN 0.193 nan 8.190 nan 0.000 0.452 55 Q N 0.073 119.862 119.800 -0.018 0.000 2.170 55 Q HA -0.158 4.177 4.340 -0.008 0.000 0.203 55 Q C 2.338 178.279 176.000 -0.098 0.000 0.976 55 Q CA 1.618 57.375 55.803 -0.078 0.000 0.858 55 Q CB -0.419 28.292 28.738 -0.045 0.000 0.907 55 Q HN 0.673 nan 8.270 nan 0.000 0.433 56 A N 0.379 123.162 122.820 -0.061 0.000 2.070 56 A HA -0.103 4.212 4.320 -0.008 0.000 0.220 56 A C 2.212 179.725 177.584 -0.119 0.000 1.159 56 A CA 0.873 52.870 52.037 -0.067 0.000 0.656 56 A CB -0.418 18.566 19.000 -0.025 0.000 0.800 56 A HN 0.213 nan 8.150 nan 0.000 0.453 57 V N -0.942 118.895 119.914 -0.128 0.000 2.568 57 V HA -0.304 3.811 4.120 -0.008 0.000 0.253 57 V C 2.263 178.211 176.094 -0.244 0.000 1.072 57 V CA 1.800 64.004 62.300 -0.159 0.000 1.084 57 V CB -1.135 30.627 31.823 -0.102 0.000 0.676 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.694 119.089 118.600 -0.342 0.000 2.466 58 c HA -0.010 4.555 4.570 -0.008 0.000 0.283 58 c C 2.472 176.167 174.090 -0.657 0.000 1.472 58 c CA 0.983 56.915 56.329 -0.662 0.000 1.765 58 c CB -1.563 40.626 42.510 -0.535 0.000 1.724 58 c HN 0.729 nan 8.230 nan 0.000 0.560 59 S N -1.405 114.099 115.700 -0.328 0.000 2.602 59 S HA 0.226 4.691 4.470 -0.008 0.000 0.240 59 S C 0.418 174.947 174.600 -0.118 0.000 0.992 59 S CA -0.347 57.749 58.200 -0.173 0.000 0.971 59 S CB 0.038 63.191 63.200 -0.079 0.000 0.855 59 S HN 0.709 nan 8.310 nan 0.000 0.481 60 Q N 1.302 120.982 119.800 -0.200 0.000 3.078 60 Q HA 0.407 4.742 4.340 -0.008 0.000 0.209 60 Q C -0.431 175.475 176.000 -0.157 0.000 1.169 60 Q CA -0.789 54.706 55.803 -0.513 0.000 0.335 60 Q CB 0.287 28.431 28.738 -0.990 0.000 5.772 60 Q HN 0.250 nan 8.270 nan 0.000 0.311 61 K N 2.404 122.667 120.400 -0.228 0.000 2.273 61 K HA 0.087 4.402 4.320 -0.008 0.000 0.287 61 K C -0.644 175.952 176.600 -0.007 0.000 1.089 61 K CA 0.018 56.343 56.287 0.063 0.000 0.909 61 K CB 0.101 32.677 32.500 0.127 0.000 1.123 61 K HN 0.370 nan 8.250 nan 0.000 0.473 62 N N 3.706 122.368 118.700 -0.062 0.000 2.468 62 N HA 0.053 4.788 4.740 -0.008 0.000 0.265 62 N C -0.690 174.659 175.510 -0.269 0.000 1.199 62 N CA -0.260 52.537 53.050 -0.422 0.000 0.928 62 N CB 0.654 38.968 38.487 -0.290 0.000 1.059 62 N HN 0.335 nan 8.380 nan 0.000 0.467 63 V N 0.420 120.137 119.914 -0.328 0.000 3.078 63 V HA 0.793 4.908 4.120 -0.008 0.000 0.311 63 V C -0.102 175.879 176.094 -0.189 0.000 1.138 63 V CA -1.202 60.983 62.300 -0.193 0.000 1.007 63 V CB 0.999 32.738 31.823 -0.140 0.000 1.045 63 V HN 0.704 nan 8.190 nan 0.000 0.432 64 A N 1.093 123.840 122.820 -0.123 0.000 2.445 64 A HA 0.563 4.878 4.320 -0.008 0.000 0.242 64 A C 0.455 177.986 177.584 -0.087 0.000 1.075 64 A CA 0.020 51.998 52.037 -0.099 0.000 0.777 64 A CB -0.127 18.832 19.000 -0.068 0.000 1.013 64 A HN 1.245 nan 8.150 nan 0.000 0.493 65 c N 1.103 119.660 118.600 -0.072 0.000 2.500 65 c HA 0.272 4.837 4.570 -0.008 0.000 0.367 65 c C 2.066 176.138 174.090 -0.030 0.000 1.283 65 c CA -0.568 55.734 56.329 -0.045 0.000 2.456 65 c CB 0.601 43.085 42.510 -0.043 0.000 2.457 65 c HN 1.059 nan 8.230 nan 0.000 0.632 66 K N 1.459 121.856 120.400 -0.005 0.000 2.113 66 K HA -0.181 4.134 4.320 -0.008 0.000 0.208 66 K C 1.521 178.113 176.600 -0.013 0.000 1.047 66 K CA 2.000 58.287 56.287 0.001 0.000 0.928 66 K CB -0.149 32.371 32.500 0.033 0.000 0.716 66 K HN 0.787 nan 8.250 nan 0.000 0.446 67 N N -0.673 118.008 118.700 -0.031 0.000 2.461 67 N HA -0.021 4.714 4.740 -0.008 0.000 0.188 67 N C 0.965 176.453 175.510 -0.038 0.000 1.134 67 N CA 1.107 54.133 53.050 -0.041 0.000 0.878 67 N CB 0.502 38.946 38.487 -0.072 0.000 0.972 67 N HN 0.254 nan 8.380 nan 0.000 0.456 68 G N -0.798 107.980 108.800 -0.037 0.000 2.217 68 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.246 68 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.246 68 G C -0.148 174.729 174.900 -0.038 0.000 0.990 68 G CA 0.156 45.236 45.100 -0.034 0.000 0.627 68 G HN 0.504 nan 8.290 nan 0.000 0.522 69 Q N 0.221 119.994 119.800 -0.044 0.000 2.474 69 Q HA 0.434 4.769 4.340 -0.008 0.000 0.256 69 Q C 1.557 177.527 176.000 -0.050 0.000 1.048 69 Q CA 0.884 56.663 55.803 -0.041 0.000 0.922 69 Q CB 0.455 29.167 28.738 -0.044 0.000 1.288 69 Q HN 0.506 nan 8.270 nan 0.000 0.484 70 T N -2.773 111.755 114.554 -0.043 0.000 3.092 70 T HA 0.036 4.381 4.350 -0.008 0.000 0.258 70 T C 0.467 175.112 174.700 -0.091 0.000 1.031 70 T CA -0.305 61.754 62.100 -0.067 0.000 0.925 70 T CB -0.063 68.777 68.868 -0.046 0.000 1.036 70 T HN 0.613 nan 8.240 nan 0.000 0.544 71 N N 0.596 119.269 118.700 -0.045 0.000 2.376 71 N HA 0.158 4.893 4.740 -0.008 0.000 0.249 71 N C -0.446 175.051 175.510 -0.022 0.000 1.140 71 N CA -0.458 52.615 53.050 0.038 0.000 0.870 71 N CB -0.755 37.817 38.487 0.140 0.000 1.124 71 N HN 0.277 nan 8.380 nan 0.000 0.505 72 c N 0.574 119.039 118.600 -0.226 0.000 2.364 72 c HA 0.567 5.132 4.570 -0.008 0.000 0.356 72 c C -0.648 173.127 174.090 -0.524 0.000 1.201 72 c CA -0.351 55.857 56.329 -0.200 0.000 2.227 72 c CB -0.309 42.122 42.510 -0.132 0.000 2.387 72 c HN 0.419 nan 8.230 nan 0.000 0.546 73 Y N 0.894 121.127 120.300 -0.112 0.000 2.421 73 Y HA 0.423 4.968 4.550 -0.009 0.000 0.339 73 Y C -0.007 175.806 175.900 -0.145 0.000 0.996 73 Y CA -0.395 57.632 58.100 -0.122 0.000 1.046 73 Y CB 1.076 39.455 38.460 -0.134 0.000 1.226 73 Y HN 0.586 nan 8.280 nan 0.000 0.445 74 Q N 2.450 122.234 119.800 -0.026 0.000 2.257 74 Q HA 0.431 4.766 4.340 -0.008 0.000 0.255 74 Q C -0.443 175.528 176.000 -0.047 0.000 0.920 74 Q CA -0.740 55.038 55.803 -0.042 0.000 0.927 74 Q CB 1.340 30.048 28.738 -0.050 0.000 1.229 74 Q HN 0.833 nan 8.270 nan 0.000 0.433 75 S N 3.328 119.032 115.700 0.007 0.000 2.549 75 S HA 0.025 4.489 4.470 -0.008 0.000 0.286 75 S C 0.508 175.226 174.600 0.197 0.000 1.314 75 S CA -0.330 57.885 58.200 0.025 0.000 1.062 75 S CB 0.281 63.522 63.200 0.069 0.000 0.865 75 S HN 0.628 nan 8.310 nan 0.000 0.498 76 Y N 2.346 122.738 120.300 0.153 0.000 2.242 76 Y HA 0.044 4.589 4.550 -0.008 0.000 0.291 76 Y C 1.678 177.734 175.900 0.260 0.000 1.137 76 Y CA 0.273 58.471 58.100 0.164 0.000 1.181 76 Y CB -0.801 37.716 38.460 0.096 0.000 0.989 76 Y HN 0.580 nan 8.280 nan 0.000 0.527 77 S N -0.334 115.552 115.700 0.310 0.000 2.654 77 S HA 0.341 4.806 4.470 -0.008 0.000 0.283 77 S C 0.304 174.807 174.600 -0.162 0.000 1.180 77 S CA -0.692 57.571 58.200 0.105 0.000 1.021 77 S CB 1.217 64.463 63.200 0.076 0.000 1.018 77 S HN 0.323 nan 8.310 nan 0.000 0.532 78 T N 0.265 114.589 114.554 -0.383 0.000 2.898 78 T HA 0.560 4.905 4.350 -0.008 0.000 0.301 78 T C -0.198 174.419 174.700 -0.137 0.000 1.049 78 T CA -0.423 61.430 62.100 -0.412 0.000 1.095 78 T CB 0.011 68.679 68.868 -0.334 0.000 0.976 78 T HN 0.481 nan 8.240 nan 0.000 0.539 79 M N 1.689 121.243 119.600 -0.076 0.000 2.572 79 M HA 0.366 4.840 4.480 -0.008 0.000 0.299 79 M C 0.113 176.424 176.300 0.018 0.000 1.205 79 M CA -0.910 54.388 55.300 -0.003 0.000 0.876 79 M CB 2.610 35.229 32.600 0.032 0.000 1.728 79 M HN 0.764 nan 8.290 nan 0.000 0.458 80 S N 3.336 119.064 115.700 0.047 0.000 2.488 80 S HA 0.528 4.993 4.470 -0.008 0.000 0.278 80 S C -0.609 174.038 174.600 0.077 0.000 1.259 80 S CA -0.514 57.739 58.200 0.087 0.000 1.061 80 S CB -0.384 62.892 63.200 0.127 0.000 0.910 80 S HN 0.548 nan 8.310 nan 0.000 0.491 81 I N 1.786 122.391 120.570 0.058 0.000 3.074 81 I HA 0.719 4.884 4.170 -0.008 0.000 0.310 81 I C -0.855 175.281 176.117 0.030 0.000 1.153 81 I CA -0.828 60.431 61.300 -0.068 0.000 0.993 81 I CB 2.443 40.425 38.000 -0.031 0.000 1.237 81 I HN 0.326 nan 8.210 nan 0.000 0.443 82 T N 1.552 116.108 114.554 0.003 0.000 2.841 82 T HA 0.363 4.708 4.350 -0.008 0.000 0.285 82 T C -1.141 173.619 174.700 0.100 0.000 0.991 82 T CA -0.400 61.776 62.100 0.125 0.000 0.966 82 T CB 1.169 70.173 68.868 0.227 0.000 0.962 82 T HN 0.497 nan 8.240 nan 0.000 0.438 83 D N 1.964 122.412 120.400 0.080 0.000 2.249 83 D HA 0.346 4.981 4.640 -0.008 0.000 0.246 83 D C -0.443 175.923 176.300 0.110 0.000 1.114 83 D CA -0.183 53.850 54.000 0.055 0.000 0.854 83 D CB 1.077 41.907 40.800 0.050 0.000 1.132 83 D HN 0.488 nan 8.370 nan 0.000 0.461 84 c N 3.184 121.838 118.600 0.090 0.000 2.298 84 c HA 0.568 5.133 4.570 -0.008 0.000 0.323 84 c C 0.509 174.710 174.090 0.185 0.000 1.284 84 c CA -0.802 55.608 56.329 0.135 0.000 1.577 84 c CB 0.279 42.799 42.510 0.017 0.000 2.249 84 c HN 0.507 nan 8.230 nan 0.000 0.497 85 R N 2.236 122.903 120.500 0.279 0.000 2.538 85 R HA 0.322 4.657 4.340 -0.008 0.000 0.292 85 R C -0.423 176.014 176.300 0.228 0.000 1.008 85 R CA -0.326 55.919 56.100 0.241 0.000 0.896 85 R CB 1.155 31.529 30.300 0.124 0.000 1.187 85 R HN 0.906 nan 8.270 nan 0.000 0.440 86 E N 2.185 122.442 120.200 0.095 0.000 2.442 86 E HA -0.032 4.313 4.350 -0.008 0.000 0.262 86 E C -0.304 176.223 176.600 -0.122 0.000 1.004 86 E CA 0.223 56.464 56.400 -0.265 0.000 0.928 86 E CB 0.729 30.263 29.700 -0.277 0.000 0.937 86 E HN 0.630 nan 8.360 nan 0.000 0.446 87 T N 0.940 115.402 114.554 -0.154 0.000 2.813 87 T HA 0.218 4.563 4.350 -0.008 0.000 0.297 87 T C 1.257 175.919 174.700 -0.063 0.000 1.036 87 T CA -0.339 61.719 62.100 -0.070 0.000 1.044 87 T CB 1.422 70.255 68.868 -0.057 0.000 0.993 87 T HN 0.521 nan 8.240 nan 0.000 0.535 88 G N 0.039 108.820 108.800 -0.033 0.000 2.509 88 G HA2 -0.060 3.895 3.960 -0.008 0.000 0.218 88 G HA3 -0.060 3.895 3.960 -0.008 0.000 0.218 88 G C 1.379 176.262 174.900 -0.028 0.000 1.124 88 G CA 0.549 45.634 45.100 -0.025 0.000 0.776 88 G HN 0.936 nan 8.290 nan 0.000 0.547 89 S N -0.783 114.897 115.700 -0.034 0.000 2.540 89 S HA 0.316 4.781 4.470 -0.008 0.000 0.218 89 S C 0.984 175.558 174.600 -0.043 0.000 0.977 89 S CA 0.177 58.358 58.200 -0.031 0.000 0.918 89 S CB 0.341 63.527 63.200 -0.023 0.000 0.806 89 S HN 0.182 nan 8.310 nan 0.000 0.496 90 S N 2.012 117.671 115.700 -0.070 0.000 2.533 90 S HA 0.344 4.809 4.470 -0.008 0.000 0.282 90 S C -0.428 174.140 174.600 -0.052 0.000 1.304 90 S CA -0.278 57.867 58.200 -0.093 0.000 1.063 90 S CB 0.342 63.427 63.200 -0.192 0.000 0.881 90 S HN 0.522 nan 8.310 nan 0.000 0.493 91 K N 4.315 124.698 120.400 -0.028 0.000 2.637 91 K HA 0.160 4.474 4.320 -0.008 0.000 0.248 91 K C -1.394 175.233 176.600 0.045 0.000 0.971 91 K CA -0.735 55.562 56.287 0.016 0.000 0.858 91 K CB 0.824 33.327 32.500 0.006 0.000 1.170 91 K HN 0.754 nan 8.250 nan 0.000 0.443 92 Y N 6.051 126.332 120.300 -0.031 0.000 2.904 92 Y HA -0.048 4.501 4.550 -0.002 0.000 0.336 92 Y C -1.363 174.530 175.900 -0.010 0.000 1.263 92 Y CA -0.391 57.701 58.100 -0.015 0.000 1.547 92 Y CB 0.832 39.288 38.460 -0.007 0.000 1.272 92 Y HN 0.575 nan 8.280 nan 0.000 0.596 93 P HA -0.050 nan 4.420 nan 0.000 0.236 93 P C -0.601 176.501 177.300 -0.328 0.000 1.177 93 P CA 0.721 63.276 63.100 -0.909 0.000 0.773 93 P CB 0.320 31.581 31.700 -0.731 0.000 0.878 94 N N 0.827 119.426 118.700 -0.169 0.000 2.895 94 N HA 0.072 4.806 4.740 -0.008 0.000 0.277 94 N C -0.228 175.258 175.510 -0.039 0.000 1.185 94 N CA 0.010 53.012 53.050 -0.080 0.000 1.106 94 N CB -0.448 38.000 38.487 -0.064 0.000 1.422 94 N HN 0.125 nan 8.380 nan 0.000 0.521 95 c N 1.321 119.923 118.600 0.002 0.000 2.632 95 c HA 0.550 5.115 4.570 -0.008 0.000 0.415 95 c C 1.061 175.120 174.090 -0.051 0.000 1.332 95 c CA -0.706 55.617 56.329 -0.011 0.000 1.874 95 c CB -0.838 41.762 42.510 0.149 0.000 2.596 95 c HN 0.596 nan 8.230 nan 0.000 0.590 96 A N 3.446 126.115 122.820 -0.252 0.000 2.393 96 A HA 0.840 5.155 4.320 -0.008 0.000 0.306 96 A C -1.463 175.883 177.584 -0.397 0.000 1.050 96 A CA -0.379 51.560 52.037 -0.164 0.000 0.724 96 A CB 0.807 19.756 19.000 -0.084 0.000 1.248 96 A HN 0.799 nan 8.150 nan 0.000 0.424 97 Y N 1.157 121.477 120.300 0.032 0.000 2.477 97 Y HA 0.458 5.002 4.550 -0.010 0.000 0.347 97 Y C 0.215 176.144 175.900 0.048 0.000 0.981 97 Y CA -0.909 57.217 58.100 0.043 0.000 1.033 97 Y CB 2.077 40.570 38.460 0.055 0.000 1.245 97 Y HN 0.468 nan 8.280 nan 0.000 0.455 98 K N 1.896 122.414 120.400 0.197 0.000 2.172 98 K HA 0.398 4.713 4.320 -0.008 0.000 0.276 98 K C -0.686 176.019 176.600 0.175 0.000 1.013 98 K CA -0.331 56.043 56.287 0.146 0.000 0.913 98 K CB 1.398 33.954 32.500 0.094 0.000 1.055 98 K HN 0.636 nan 8.250 nan 0.000 0.461 99 T N 2.345 116.989 114.554 0.151 0.000 2.749 99 T HA 0.291 4.636 4.350 -0.008 0.000 0.287 99 T C -0.330 174.433 174.700 0.104 0.000 0.970 99 T CA -0.284 61.911 62.100 0.158 0.000 0.980 99 T CB 0.743 69.716 68.868 0.175 0.000 0.924 99 T HN 0.338 nan 8.240 nan 0.000 0.456 100 T N 4.526 119.138 114.554 0.098 0.000 2.847 100 T HA 0.309 4.654 4.350 -0.008 0.000 0.291 100 T C -0.144 174.586 174.700 0.051 0.000 0.998 100 T CA -0.805 61.333 62.100 0.064 0.000 0.967 100 T CB 1.224 70.129 68.868 0.062 0.000 0.954 100 T HN 0.494 nan 8.240 nan 0.000 0.441 101 Q N 1.626 121.441 119.800 0.026 0.000 2.327 101 Q HA 0.674 5.008 4.340 -0.008 0.000 0.254 101 Q C -0.249 175.769 176.000 0.029 0.000 0.952 101 Q CA -0.501 55.313 55.803 0.018 0.000 0.884 101 Q CB 1.163 29.892 28.738 -0.016 0.000 1.224 101 Q HN 0.813 nan 8.270 nan 0.000 0.422 102 A N 2.834 125.677 122.820 0.039 0.000 2.602 102 A HA 0.559 4.874 4.320 -0.008 0.000 0.290 102 A C -1.386 176.219 177.584 0.035 0.000 1.114 102 A CA -0.773 51.286 52.037 0.036 0.000 0.683 102 A CB 1.784 20.810 19.000 0.043 0.000 1.281 102 A HN 0.724 nan 8.150 nan 0.000 0.416 103 N N 0.909 119.623 118.700 0.024 0.000 2.576 103 N HA 0.407 5.142 4.740 -0.008 0.000 0.269 103 N C -1.486 174.017 175.510 -0.010 0.000 1.058 103 N CA -0.103 52.950 53.050 0.006 0.000 0.860 103 N CB 1.125 39.610 38.487 -0.004 0.000 1.249 103 N HN 0.614 nan 8.380 nan 0.000 0.525 104 K N 0.908 121.299 120.400 -0.013 0.000 2.509 104 K HA 0.355 4.670 4.320 -0.008 0.000 0.266 104 K C -0.829 175.743 176.600 -0.046 0.000 0.987 104 K CA -0.786 55.499 56.287 -0.004 0.000 0.868 104 K CB 2.074 34.620 32.500 0.076 0.000 1.421 104 K HN 0.407 nan 8.250 nan 0.000 0.444 105 H N 1.761 120.857 119.070 0.044 0.000 2.764 105 H HA 0.169 4.720 4.556 -0.008 0.000 0.341 105 H C 0.217 175.550 175.328 0.008 0.000 1.072 105 H CA 0.106 56.172 56.048 0.031 0.000 1.444 105 H CB 0.565 30.342 29.762 0.024 0.000 1.458 105 H HN 0.465 nan 8.280 nan 0.000 0.572 106 I N 0.443 121.068 120.570 0.091 0.000 2.577 106 I HA 0.504 4.669 4.170 -0.008 0.000 0.305 106 I C -0.430 175.592 176.117 -0.159 0.000 0.986 106 I CA -0.855 60.413 61.300 -0.054 0.000 1.189 106 I CB 1.392 39.406 38.000 0.022 0.000 1.355 106 I HN 0.341 nan 8.210 nan 0.000 0.476 107 I N 5.717 126.061 120.570 -0.378 0.000 2.447 107 I HA 0.493 4.658 4.170 -0.008 0.000 0.287 107 I C -0.530 175.332 176.117 -0.426 0.000 1.023 107 I CA -0.907 60.215 61.300 -0.297 0.000 1.083 107 I CB 1.967 39.833 38.000 -0.224 0.000 1.245 107 I HN 0.571 nan 8.210 nan 0.000 0.434 108 V N 2.556 122.325 119.914 -0.242 0.000 2.962 108 V HA 0.916 5.031 4.120 -0.008 0.000 0.313 108 V C -0.110 175.935 176.094 -0.081 0.000 1.099 108 V CA -0.772 61.400 62.300 -0.214 0.000 0.971 108 V CB 1.735 33.413 31.823 -0.241 0.000 1.028 108 V HN 0.750 nan 8.190 nan 0.000 0.430 109 A N 1.968 124.775 122.820 -0.021 0.000 2.331 109 A HA 0.733 5.048 4.320 -0.008 0.000 0.283 109 A C -0.031 177.478 177.584 -0.124 0.000 1.142 109 A CA -0.272 51.769 52.037 0.006 0.000 0.812 109 A CB 0.261 19.306 19.000 0.074 0.000 1.074 109 A HN 1.177 nan 8.150 nan 0.000 0.497 110 c N 1.341 119.846 118.600 -0.158 0.000 2.456 110 c HA 0.887 5.452 4.570 -0.008 0.000 0.325 110 c C 0.139 173.920 174.090 -0.515 0.000 1.217 110 c CA -0.406 55.614 56.329 -0.516 0.000 1.687 110 c CB 0.869 42.797 42.510 -0.971 0.000 2.270 110 c HN 0.991 nan 8.230 nan 0.000 0.499 111 E N 0.335 120.243 120.200 -0.487 0.000 2.401 111 E HA 0.535 4.880 4.350 -0.008 0.000 0.280 111 E C -0.347 176.243 176.600 -0.017 0.000 1.039 111 E CA 0.217 56.546 56.400 -0.119 0.000 0.814 111 E CB 2.159 31.840 29.700 -0.031 0.000 1.275 111 E HN 1.361 nan 8.360 nan 0.000 0.448 112 G N 2.016 110.906 108.800 0.149 0.000 2.631 112 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.504 112 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.504 112 G C -1.054 173.928 174.900 0.136 0.000 1.306 112 G CA -0.222 44.939 45.100 0.103 0.000 0.897 112 G HN 0.606 nan 8.290 nan 0.000 0.520 113 N N 1.048 119.792 118.700 0.075 0.000 2.576 113 N HA 0.538 5.272 4.740 -0.008 0.000 0.269 113 N C -1.813 173.720 175.510 0.039 0.000 1.058 113 N CA -1.154 51.931 53.050 0.060 0.000 0.860 113 N CB 1.212 39.721 38.487 0.037 0.000 1.249 113 N HN 0.673 nan 8.380 nan 0.000 0.525 114 P HA 0.006 nan 4.420 nan 0.000 0.272 114 P C -1.186 176.163 177.300 0.081 0.000 1.230 114 P CA -0.031 63.099 63.100 0.051 0.000 0.788 114 P CB 0.672 32.388 31.700 0.026 0.000 0.949 115 Y N 2.550 122.811 120.300 -0.065 0.000 2.585 115 Y HA 0.351 4.896 4.550 -0.008 0.000 0.354 115 Y C 0.100 175.926 175.900 -0.124 0.000 1.024 115 Y CA -0.297 57.748 58.100 -0.090 0.000 1.321 115 Y CB -0.229 38.168 38.460 -0.104 0.000 1.151 115 Y HN 0.249 nan 8.280 nan 0.000 0.525 116 V N 3.834 123.566 119.914 -0.303 0.000 3.141 116 V HA 0.749 4.864 4.120 -0.008 0.000 0.312 116 V C -2.967 172.868 176.094 -0.431 0.000 1.157 116 V CA -3.390 58.726 62.300 -0.306 0.000 1.041 116 V CB 1.986 33.712 31.823 -0.162 0.000 1.071 116 V HN 0.446 nan 8.190 nan 0.000 0.441 117 P HA 0.270 nan 4.420 nan 0.000 0.267 117 P C 0.454 177.353 177.300 -0.670 0.000 1.205 117 P CA 0.322 62.955 63.100 -0.777 0.000 0.765 117 P CB 0.937 31.791 31.700 -1.409 0.000 0.828 118 V N -0.346 119.343 119.914 -0.374 0.000 3.502 118 V HA 0.329 4.444 4.120 -0.008 0.000 0.288 118 V C 0.199 176.418 176.094 0.210 0.000 1.461 118 V CA 0.392 62.662 62.300 -0.051 0.000 1.029 118 V CB -0.553 31.257 31.823 -0.023 0.000 0.843 118 V HN 0.614 nan 8.190 nan 0.000 0.438 119 H N -0.382 118.731 119.070 0.071 0.000 3.086 119 H HA 0.391 4.942 4.556 -0.008 0.000 0.353 119 H C -2.401 173.070 175.328 0.239 0.000 1.134 119 H CA -0.539 55.644 56.048 0.225 0.000 1.248 119 H CB 2.382 32.195 29.762 0.085 0.000 1.878 119 H HN 0.185 nan 8.280 nan 0.000 0.527 120 F N 4.547 124.189 119.950 -0.514 0.000 2.391 120 F HA 0.152 4.675 4.527 -0.007 0.000 0.359 120 F C 0.662 175.982 175.800 -0.801 0.000 1.122 120 F CA -0.128 57.536 58.000 -0.560 0.000 1.120 120 F CB 0.903 39.296 39.000 -1.012 0.000 1.142 120 F HN 0.674 nan 8.300 nan 0.000 0.483 121 D N 3.513 123.488 120.400 -0.707 0.000 2.269 121 D HA 0.373 5.007 4.640 -0.008 0.000 0.220 121 D C -0.313 175.852 176.300 -0.225 0.000 0.962 121 D CA 1.151 54.978 54.000 -0.288 0.000 0.884 121 D CB 0.469 41.220 40.800 -0.082 0.000 1.023 121 D HN 0.590 nan 8.370 nan 0.000 0.484 122 A N -1.087 121.448 122.820 -0.475 0.000 2.567 122 A HA 0.550 4.865 4.320 -0.008 0.000 0.291 122 A C -1.291 176.151 177.584 -0.236 0.000 1.048 122 A CA -0.340 51.590 52.037 -0.179 0.000 0.661 122 A CB 0.742 19.693 19.000 -0.082 0.000 1.288 122 A HN 0.126 nan 8.150 nan 0.000 0.424 123 S N -0.221 115.515 115.700 0.059 0.000 2.503 123 S HA 0.883 5.348 4.470 -0.008 0.000 0.301 123 S C -0.049 174.594 174.600 0.073 0.000 1.087 123 S CA 0.051 58.305 58.200 0.090 0.000 1.042 123 S CB 1.121 64.446 63.200 0.209 0.000 1.043 123 S HN 2.276 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.968 119.914 0.089 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 124 V CA 0.000 62.353 62.300 0.088 0.000 1.235 124 V CB 0.000 31.841 31.823 0.030 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556