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 2p42_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.490 122.702 120.200 0.020 0.000 2.442 2 E HA -0.011 4.358 4.350 0.032 0.000 0.262 2 E C -0.185 176.434 176.600 0.031 0.000 1.004 2 E CA 0.259 56.674 56.400 0.025 0.000 0.928 2 E CB 0.638 30.353 29.700 0.025 0.000 0.937 2 E HN 0.532 nan 8.360 nan 0.000 0.446 3 T N 1.184 115.759 114.554 0.035 0.000 2.828 3 T HA 0.351 4.720 4.350 0.032 0.000 0.290 3 T C 1.142 175.875 174.700 0.054 0.000 1.019 3 T CA -0.199 61.924 62.100 0.039 0.000 1.031 3 T CB 1.519 70.409 68.868 0.037 0.000 1.001 3 T HN 0.530 nan 8.240 nan 0.000 0.531 4 A N 1.235 124.088 122.820 0.056 0.000 1.930 4 A HA 0.233 4.572 4.320 0.032 0.000 0.217 4 A C 2.620 180.268 177.584 0.106 0.000 1.175 4 A CA 1.583 53.667 52.037 0.079 0.000 0.627 4 A CB -1.461 17.576 19.000 0.062 0.000 0.815 4 A HN 1.217 nan 8.150 nan 0.000 0.443 5 A N -0.071 122.794 122.820 0.074 0.000 1.898 5 A HA 0.192 4.532 4.320 0.032 0.000 0.216 5 A C 2.493 180.160 177.584 0.138 0.000 1.181 5 A CA 1.950 54.037 52.037 0.084 0.000 0.620 5 A CB -0.972 18.048 19.000 0.034 0.000 0.819 5 A HN 1.009 nan 8.150 nan 0.000 0.442 6 A N -0.234 122.645 122.820 0.099 0.000 1.930 6 A HA -0.152 4.188 4.320 0.032 0.000 0.217 6 A C 2.138 179.780 177.584 0.097 0.000 1.175 6 A CA 1.936 54.027 52.037 0.090 0.000 0.627 6 A CB -0.432 18.603 19.000 0.058 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.436 119.025 120.400 0.101 0.000 2.057 7 K HA -0.157 4.182 4.320 0.032 0.000 0.206 7 K C 1.814 178.478 176.600 0.107 0.000 1.050 7 K CA 1.573 57.907 56.287 0.079 0.000 0.935 7 K CB -0.333 32.215 32.500 0.080 0.000 0.715 7 K HN 0.406 nan 8.250 nan 0.000 0.439 8 F N 2.331 122.325 119.950 0.073 0.000 2.126 8 F HA -0.176 4.361 4.527 0.018 0.000 0.299 8 F C 1.856 177.721 175.800 0.109 0.000 1.096 8 F CA 1.752 59.842 58.000 0.149 0.000 1.255 8 F CB 0.000 39.080 39.000 0.133 0.000 0.997 8 F HN 0.136 nan 8.300 nan 0.000 0.479 9 E N -0.104 120.216 120.200 0.199 0.000 2.077 9 E HA -0.266 4.103 4.350 0.032 0.000 0.193 9 E C 2.335 178.924 176.600 -0.019 0.000 0.989 9 E CA 1.262 57.723 56.400 0.101 0.000 0.800 9 E CB -0.298 29.485 29.700 0.139 0.000 0.746 9 E HN 0.414 nan 8.360 nan 0.000 0.452 10 R N 0.970 121.455 120.500 -0.026 0.000 2.075 10 R HA -0.141 4.219 4.340 0.032 0.000 0.232 10 R C 2.186 178.409 176.300 -0.128 0.000 1.126 10 R CA 1.418 57.490 56.100 -0.046 0.000 0.963 10 R CB 0.081 30.361 30.300 -0.033 0.000 0.858 10 R HN 0.173 nan 8.270 nan 0.000 0.435 11 Q N -1.410 118.200 119.800 -0.316 0.000 2.172 11 Q HA -0.098 4.261 4.340 0.032 0.000 0.200 11 Q C 0.973 176.347 176.000 -1.043 0.000 0.964 11 Q CA 0.937 56.333 55.803 -0.679 0.000 0.855 11 Q CB 0.367 28.563 28.738 -0.902 0.000 0.918 11 Q HN 0.585 nan 8.270 nan 0.000 0.444 12 H N -2.386 116.355 119.070 -0.548 0.000 3.643 12 H HA 0.236 4.809 4.556 0.028 0.000 0.256 12 H C 0.077 175.202 175.328 -0.337 0.000 1.107 12 H CA -0.039 55.584 56.048 -0.708 0.000 1.175 12 H CB 0.932 30.049 29.762 -1.074 0.000 1.519 12 H HN 0.085 nan 8.280 nan 0.000 0.565 13 M N 1.567 121.127 119.600 -0.068 0.000 2.209 13 M HA 0.199 4.698 4.480 0.032 0.000 0.355 13 M C -0.449 175.906 176.300 0.091 0.000 1.171 13 M CA -0.229 55.092 55.300 0.034 0.000 1.069 13 M CB 1.337 33.976 32.600 0.064 0.000 1.622 13 M HN -0.019 nan 8.290 nan 0.000 0.459 14 D N 1.263 121.695 120.400 0.052 0.000 2.400 14 D HA 0.309 4.969 4.640 0.032 0.000 0.272 14 D C 0.031 176.388 176.300 0.095 0.000 1.220 14 D CA -0.051 53.981 54.000 0.053 0.000 0.897 14 D CB 0.761 41.586 40.800 0.041 0.000 1.134 14 D HN 0.424 nan 8.370 nan 0.000 0.507 15 S N 0.045 115.793 115.700 0.080 0.000 2.607 15 S HA -0.085 4.405 4.470 0.032 0.000 0.224 15 S C 1.825 176.474 174.600 0.081 0.000 0.969 15 S CA 0.657 58.908 58.200 0.085 0.000 0.927 15 S CB 0.075 63.316 63.200 0.068 0.000 0.772 15 S HN 0.552 nan 8.310 nan 0.000 0.533 16 S N 1.195 116.943 115.700 0.080 0.000 2.528 16 S HA 0.044 4.533 4.470 0.032 0.000 0.219 16 S C 0.811 175.445 174.600 0.056 0.000 0.985 16 S CA 0.217 58.451 58.200 0.057 0.000 0.914 16 S CB -0.249 62.976 63.200 0.042 0.000 0.776 16 S HN 0.493 nan 8.310 nan 0.000 0.526 17 T N -1.049 113.557 114.554 0.086 0.000 2.909 17 T HA 0.578 4.948 4.350 0.032 0.000 0.299 17 T C 0.686 175.369 174.700 -0.028 0.000 1.073 17 T CA -0.103 62.003 62.100 0.010 0.000 0.999 17 T CB 1.707 70.558 68.868 -0.028 0.000 1.098 17 T HN 0.126 nan 8.240 nan 0.000 0.477 18 S N 0.603 116.234 115.700 -0.114 0.000 2.496 18 S HA 0.542 5.031 4.470 0.032 0.000 0.224 18 S C 0.855 175.275 174.600 -0.300 0.000 0.996 18 S CA 0.179 58.311 58.200 -0.113 0.000 0.927 18 S CB -0.423 62.726 63.200 -0.085 0.000 0.774 18 S HN 1.590 nan 8.310 nan 0.000 0.524 19 A N 0.095 122.540 122.820 -0.625 0.000 2.515 19 A HA 0.752 5.091 4.320 0.032 0.000 0.292 19 A C -0.690 176.301 177.584 -0.989 0.000 1.065 19 A CA -0.562 50.929 52.037 -0.910 0.000 0.641 19 A CB -0.031 18.729 19.000 -0.401 0.000 1.306 19 A HN 1.065 nan 8.150 nan 0.000 0.441 20 A N 0.590 122.877 122.820 -0.888 0.000 2.546 20 A HA 0.468 4.807 4.320 0.032 0.000 0.243 20 A C 1.279 178.581 177.584 -0.470 0.000 1.063 20 A CA 0.568 52.041 52.037 -0.940 0.000 0.757 20 A CB -0.384 18.246 19.000 -0.617 0.000 0.991 20 A HN 1.929 nan 8.150 nan 0.000 0.503 21 S N 1.304 116.823 115.700 -0.303 0.000 2.489 21 S HA 0.204 4.694 4.470 0.032 0.000 0.228 21 S C 0.751 175.324 174.600 -0.045 0.000 0.995 21 S CA 0.507 58.641 58.200 -0.109 0.000 0.934 21 S CB -0.628 62.566 63.200 -0.009 0.000 0.771 21 S HN 1.945 nan 8.310 nan 0.000 0.522 22 S N 0.268 115.964 115.700 -0.008 0.000 2.643 22 S HA 0.388 4.878 4.470 0.032 0.000 0.266 22 S C 0.383 175.014 174.600 0.052 0.000 1.130 22 S CA -0.145 58.068 58.200 0.020 0.000 0.817 22 S CB 0.617 63.838 63.200 0.036 0.000 1.107 22 S HN 0.344 nan 8.310 nan 0.000 0.471 23 S N 0.364 116.091 115.700 0.046 0.000 2.561 23 S HA 0.095 4.584 4.470 0.032 0.000 0.225 23 S C 0.654 175.304 174.600 0.083 0.000 0.977 23 S CA 0.343 58.579 58.200 0.060 0.000 0.926 23 S CB -0.746 62.478 63.200 0.041 0.000 0.769 23 S HN 0.629 nan 8.310 nan 0.000 0.533 24 N N 0.366 119.115 118.700 0.083 0.000 2.235 24 N HA 0.170 4.930 4.740 0.032 0.000 0.209 24 N C 0.574 176.135 175.510 0.085 0.000 1.122 24 N CA -0.051 53.044 53.050 0.074 0.000 0.845 24 N CB -0.061 38.452 38.487 0.043 0.000 1.004 24 N HN 0.596 nan 8.380 nan 0.000 0.499 25 Y N 0.724 121.015 120.300 -0.015 0.000 2.145 25 Y HA -0.231 4.335 4.550 0.027 0.000 0.286 25 Y C 2.282 178.142 175.900 -0.066 0.000 1.145 25 Y CA 1.620 59.689 58.100 -0.051 0.000 1.148 25 Y CB -0.194 38.236 38.460 -0.050 0.000 0.981 25 Y HN 0.037 nan 8.280 nan 0.000 0.507 26 c N 0.879 119.510 118.600 0.052 0.000 2.446 26 c HA -0.151 4.438 4.570 0.032 0.000 0.277 26 c C 2.518 176.553 174.090 -0.092 0.000 1.275 26 c CA 1.164 57.462 56.329 -0.052 0.000 1.727 26 c CB -1.289 41.280 42.510 0.098 0.000 2.010 26 c HN 0.635 nan 8.230 nan 0.000 0.486 27 N N 0.821 119.551 118.700 0.050 0.000 2.061 27 N HA -0.175 4.584 4.740 0.032 0.000 0.193 27 N C 1.758 177.255 175.510 -0.021 0.000 1.030 27 N CA 1.520 54.629 53.050 0.098 0.000 0.856 27 N CB -0.522 38.020 38.487 0.093 0.000 1.023 27 N HN 0.657 nan 8.380 nan 0.000 0.424 28 Q N -0.595 119.140 119.800 -0.109 0.000 2.079 28 Q HA 0.059 4.418 4.340 0.032 0.000 0.200 28 Q C 1.920 177.770 176.000 -0.252 0.000 0.974 28 Q CA 0.975 56.682 55.803 -0.161 0.000 0.840 28 Q CB 0.035 28.665 28.738 -0.180 0.000 0.898 28 Q HN 0.288 nan 8.270 nan 0.000 0.430 29 M N -0.577 118.762 119.600 -0.435 0.000 2.236 29 M HA -0.019 4.481 4.480 0.032 0.000 0.266 29 M C 1.964 178.103 176.300 -0.269 0.000 1.070 29 M CA 1.053 56.023 55.300 -0.550 0.000 1.137 29 M CB -0.392 31.505 32.600 -1.171 0.000 1.378 29 M HN 0.302 nan 8.290 nan 0.000 0.426 30 M N 0.008 119.487 119.600 -0.201 0.000 2.159 30 M HA -0.184 4.315 4.480 0.032 0.000 0.263 30 M C 2.055 178.320 176.300 -0.059 0.000 1.063 30 M CA 1.496 56.706 55.300 -0.149 0.000 1.110 30 M CB -1.281 31.067 32.600 -0.420 0.000 1.374 30 M HN 0.260 nan 8.290 nan 0.000 0.411 31 K N 0.542 120.916 120.400 -0.042 0.000 1.984 31 K HA -0.129 4.211 4.320 0.032 0.000 0.209 31 K C 2.104 178.681 176.600 -0.038 0.000 1.046 31 K CA 1.997 58.275 56.287 -0.014 0.000 0.934 31 K CB -0.011 32.482 32.500 -0.012 0.000 0.717 31 K HN 0.363 nan 8.250 nan 0.000 0.438 32 S N 0.240 115.893 115.700 -0.078 0.000 2.447 32 S HA -0.008 4.481 4.470 0.032 0.000 0.233 32 S C 1.556 176.119 174.600 -0.062 0.000 1.006 32 S CA 0.399 58.553 58.200 -0.075 0.000 0.957 32 S CB -0.072 63.062 63.200 -0.109 0.000 0.773 32 S HN 0.223 nan 8.310 nan 0.000 0.507 33 R N 1.735 122.200 120.500 -0.059 0.000 2.356 33 R HA 0.280 4.640 4.340 0.032 0.000 0.234 33 R C 0.164 176.449 176.300 -0.025 0.000 0.929 33 R CA -0.083 55.999 56.100 -0.029 0.000 1.084 33 R CB -1.378 28.933 30.300 0.019 0.000 1.105 33 R HN 0.567 nan 8.270 nan 0.000 0.515 34 N N 0.926 119.616 118.700 -0.017 0.000 2.754 34 N HA -0.175 4.585 4.740 0.032 0.000 0.248 34 N C -0.040 175.469 175.510 -0.002 0.000 1.093 34 N CA 0.266 53.315 53.050 -0.002 0.000 0.699 34 N CB -0.806 37.680 38.487 -0.002 0.000 1.016 34 N HN 0.238 nan 8.380 nan 0.000 0.552 35 L N -0.165 121.053 121.223 -0.009 0.000 2.653 35 L HA 0.107 4.466 4.340 0.032 0.000 0.231 35 L C 1.533 178.433 176.870 0.049 0.000 1.153 35 L CA 0.828 55.657 54.840 -0.018 0.000 0.933 35 L CB 0.115 42.124 42.059 -0.084 0.000 1.175 35 L HN 0.234 nan 8.230 nan 0.000 0.473 36 T N -5.560 109.050 114.554 0.094 0.000 3.288 36 T HA 0.091 4.460 4.350 0.032 0.000 0.293 36 T C 1.233 176.066 174.700 0.220 0.000 1.008 36 T CA -0.466 61.743 62.100 0.182 0.000 0.929 36 T CB 0.397 69.394 68.868 0.214 0.000 1.152 36 T HN 0.076 nan 8.240 nan 0.000 0.517 37 K N 1.543 122.027 120.400 0.140 0.000 2.001 37 K HA -0.087 4.253 4.320 0.032 0.000 0.208 37 K C 0.890 177.618 176.600 0.214 0.000 1.048 37 K CA 1.791 58.164 56.287 0.145 0.000 0.932 37 K CB 0.047 32.589 32.500 0.070 0.000 0.715 37 K HN 0.240 nan 8.250 nan 0.000 0.437 38 D N -0.267 120.166 120.400 0.055 0.000 2.474 38 D HA 0.068 4.727 4.640 0.032 0.000 0.213 38 D C -0.138 175.776 176.300 -0.644 0.000 1.120 38 D CA 0.100 54.026 54.000 -0.124 0.000 0.836 38 D CB 0.820 41.573 40.800 -0.078 0.000 1.019 38 D HN 0.320 nan 8.370 nan 0.000 0.507 39 R N -1.191 119.005 120.500 -0.506 0.000 2.712 39 R HA 0.452 4.811 4.340 0.032 0.000 0.272 39 R C -1.270 174.972 176.300 -0.095 0.000 1.032 39 R CA -0.731 55.024 56.100 -0.576 0.000 0.874 39 R CB 0.322 30.429 30.300 -0.322 0.000 1.256 39 R HN -0.210 nan 8.270 nan 0.000 0.468 40 c N 1.822 120.448 118.600 0.044 0.000 2.442 40 c HA 0.220 4.809 4.570 0.032 0.000 0.362 40 c C 0.625 174.796 174.090 0.135 0.000 1.242 40 c CA -0.291 56.136 56.329 0.164 0.000 1.741 40 c CB -0.490 42.090 42.510 0.116 0.000 2.378 40 c HN 0.692 nan 8.230 nan 0.000 0.549 41 K N 5.996 126.492 120.400 0.159 0.000 2.430 41 K HA 0.015 4.354 4.320 0.032 0.000 0.280 41 K C -1.052 175.669 176.600 0.203 0.000 1.063 41 K CA -0.604 55.751 56.287 0.114 0.000 1.071 41 K CB 0.765 33.288 32.500 0.038 0.000 0.899 41 K HN 0.446 nan 8.250 nan 0.000 0.473 42 P HA -0.121 nan 4.420 nan 0.000 0.217 42 P C 0.059 177.466 177.300 0.179 0.000 1.151 42 P CA 0.808 63.992 63.100 0.141 0.000 0.828 42 P CB -0.015 31.730 31.700 0.075 0.000 0.788 43 V N -3.779 116.206 119.914 0.119 0.000 3.049 43 V HA 0.802 4.941 4.120 0.032 0.000 0.309 43 V C -1.260 174.827 176.094 -0.012 0.000 1.148 43 V CA -1.171 61.177 62.300 0.081 0.000 0.990 43 V CB 1.887 33.749 31.823 0.064 0.000 1.039 43 V HN -0.042 nan 8.190 nan 0.000 0.430 44 N N 0.298 118.941 118.700 -0.095 0.000 2.484 44 N HA 0.737 5.496 4.740 0.032 0.000 0.269 44 N C -1.343 173.976 175.510 -0.317 0.000 1.237 44 N CA -0.177 52.722 53.050 -0.251 0.000 0.838 44 N CB 2.791 41.019 38.487 -0.431 0.000 1.593 44 N HN 0.978 nan 8.380 nan 0.000 0.485 45 T N 1.741 116.008 114.554 -0.479 0.000 2.824 45 T HA 0.546 4.916 4.350 0.032 0.000 0.282 45 T C -1.185 173.097 174.700 -0.697 0.000 0.993 45 T CA -0.218 61.545 62.100 -0.561 0.000 0.967 45 T CB 0.282 68.602 68.868 -0.913 0.000 0.960 45 T HN 0.245 nan 8.240 nan 0.000 0.441 46 F N 1.559 121.333 119.950 -0.293 0.000 2.450 46 F HA 0.610 5.152 4.527 0.026 0.000 0.332 46 F C 0.051 175.596 175.800 -0.425 0.000 1.093 46 F CA -0.982 56.828 58.000 -0.317 0.000 1.003 46 F CB 1.514 40.391 39.000 -0.205 0.000 1.151 46 F HN 0.175 nan 8.300 nan 0.000 0.474 47 V N 3.132 122.932 119.914 -0.190 0.000 2.398 47 V HA 0.234 4.373 4.120 0.032 0.000 0.286 47 V C -0.210 175.757 176.094 -0.212 0.000 1.026 47 V CA -0.840 61.366 62.300 -0.157 0.000 0.868 47 V CB 1.016 32.857 31.823 0.030 0.000 0.982 47 V HN 0.627 nan 8.190 nan 0.000 0.443 48 H N 4.507 123.616 119.070 0.066 0.000 2.588 48 H HA 0.505 5.078 4.556 0.029 0.000 0.223 48 H C -0.272 175.081 175.328 0.042 0.000 1.804 48 H CA -0.162 55.909 56.048 0.037 0.000 1.269 48 H CB 0.313 30.066 29.762 -0.015 0.000 1.670 48 H HN 0.650 nan 8.280 nan 0.000 0.539 49 E N 0.601 120.872 120.200 0.118 0.000 2.449 49 E HA 0.178 4.548 4.350 0.032 0.000 0.278 49 E C -0.159 176.495 176.600 0.090 0.000 0.992 49 E CA -0.775 55.685 56.400 0.101 0.000 0.807 49 E CB 1.808 31.567 29.700 0.099 0.000 1.350 49 E HN 0.375 nan 8.360 nan 0.000 0.462 50 S N 0.110 115.856 115.700 0.077 0.000 2.579 50 S HA 0.034 4.523 4.470 0.032 0.000 0.275 50 S C 1.183 175.830 174.600 0.079 0.000 1.345 50 S CA -0.481 57.761 58.200 0.069 0.000 1.031 50 S CB 0.590 63.822 63.200 0.054 0.000 0.892 50 S HN 0.551 nan 8.310 nan 0.000 0.529 51 L N 2.534 123.804 121.223 0.077 0.000 2.083 51 L HA 0.039 4.399 4.340 0.032 0.000 0.209 51 L C 2.561 179.472 176.870 0.069 0.000 1.083 51 L CA 2.363 57.256 54.840 0.088 0.000 0.752 51 L CB -1.502 40.605 42.059 0.080 0.000 0.899 51 L HN 0.955 nan 8.230 nan 0.000 0.433 52 A N -0.982 121.868 122.820 0.050 0.000 1.933 52 A HA -0.204 4.135 4.320 0.032 0.000 0.218 52 A C 1.987 179.593 177.584 0.037 0.000 1.175 52 A CA 1.826 53.884 52.037 0.035 0.000 0.628 52 A CB -0.751 18.265 19.000 0.027 0.000 0.814 52 A HN 0.506 nan 8.150 nan 0.000 0.444 53 D N -0.462 119.967 120.400 0.050 0.000 2.144 53 D HA -0.073 4.587 4.640 0.032 0.000 0.200 53 D C 2.042 178.381 176.300 0.065 0.000 0.978 53 D CA 1.304 55.337 54.000 0.055 0.000 0.833 53 D CB -0.225 40.615 40.800 0.066 0.000 0.961 53 D HN 0.225 nan 8.370 nan 0.000 0.470 54 V N 0.674 120.638 119.914 0.083 0.000 2.379 54 V HA -0.201 3.939 4.120 0.032 0.000 0.245 54 V C 2.375 178.487 176.094 0.031 0.000 1.044 54 V CA 1.373 63.732 62.300 0.098 0.000 1.036 54 V CB -0.502 31.432 31.823 0.184 0.000 0.664 54 V HN 0.176 nan 8.190 nan 0.000 0.453 55 Q N 0.170 119.977 119.800 0.013 0.000 2.124 55 Q HA -0.167 4.192 4.340 0.032 0.000 0.202 55 Q C 2.397 178.365 176.000 -0.054 0.000 0.977 55 Q CA 1.662 57.437 55.803 -0.046 0.000 0.850 55 Q CB -0.456 28.267 28.738 -0.026 0.000 0.901 55 Q HN 0.663 nan 8.270 nan 0.000 0.429 56 A N 0.487 123.297 122.820 -0.018 0.000 2.076 56 A HA -0.151 4.189 4.320 0.032 0.000 0.220 56 A C 2.257 179.828 177.584 -0.022 0.000 1.160 56 A CA 1.200 53.226 52.037 -0.018 0.000 0.653 56 A CB -0.603 18.398 19.000 0.002 0.000 0.801 56 A HN 0.230 nan 8.150 nan 0.000 0.455 57 V N -1.052 118.855 119.914 -0.011 0.000 2.594 57 V HA -0.306 3.834 4.120 0.032 0.000 0.253 57 V C 2.322 178.387 176.094 -0.049 0.000 1.069 57 V CA 1.821 64.132 62.300 0.019 0.000 1.082 57 V CB -1.121 30.727 31.823 0.041 0.000 0.680 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N -0.131 118.352 118.600 -0.196 0.000 2.466 58 c HA -0.013 4.576 4.570 0.032 0.000 0.283 58 c C 2.478 176.269 174.090 -0.499 0.000 1.472 58 c CA 0.934 56.965 56.329 -0.496 0.000 1.765 58 c CB -1.352 40.887 42.510 -0.452 0.000 1.724 58 c HN 0.560 nan 8.230 nan 0.000 0.560 59 S N -0.495 115.091 115.700 -0.191 0.000 2.554 59 S HA 0.104 4.594 4.470 0.032 0.000 0.226 59 S C 0.794 175.405 174.600 0.019 0.000 0.980 59 S CA -0.042 58.105 58.200 -0.088 0.000 0.939 59 S CB 0.249 63.420 63.200 -0.048 0.000 0.832 59 S HN 0.697 nan 8.310 nan 0.000 0.486 60 Q N 1.246 121.101 119.800 0.090 0.000 2.846 60 Q HA 0.353 4.713 4.340 0.032 0.000 0.185 60 Q C 0.043 176.203 176.000 0.266 0.000 1.105 60 Q CA -0.668 55.230 55.803 0.158 0.000 0.724 60 Q CB 0.338 29.170 28.738 0.156 0.000 4.033 60 Q HN 0.054 nan 8.270 nan 0.000 0.373 61 K N 1.912 122.438 120.400 0.211 0.000 2.379 61 K HA 0.010 4.350 4.320 0.032 0.000 0.284 61 K C -0.498 176.146 176.600 0.074 0.000 1.044 61 K CA 0.094 56.463 56.287 0.135 0.000 0.974 61 K CB 0.253 32.791 32.500 0.062 0.000 0.962 61 K HN 0.422 nan 8.250 nan 0.000 0.474 62 N N 3.851 122.523 118.700 -0.047 0.000 2.442 62 N HA 0.119 4.879 4.740 0.032 0.000 0.265 62 N C -0.648 174.688 175.510 -0.290 0.000 1.138 62 N CA -0.524 52.263 53.050 -0.438 0.000 0.956 62 N CB 0.688 39.008 38.487 -0.277 0.000 1.067 62 N HN 0.371 nan 8.380 nan 0.000 0.474 63 V N 0.485 120.201 119.914 -0.330 0.000 3.167 63 V HA 0.829 4.968 4.120 0.032 0.000 0.310 63 V C -0.235 175.754 176.094 -0.174 0.000 1.207 63 V CA -1.196 60.991 62.300 -0.188 0.000 1.059 63 V CB 0.917 32.660 31.823 -0.132 0.000 1.079 63 V HN 0.659 nan 8.190 nan 0.000 0.446 64 A N 0.221 122.973 122.820 -0.113 0.000 2.401 64 A HA 0.588 4.927 4.320 0.032 0.000 0.259 64 A C 0.456 177.996 177.584 -0.074 0.000 1.103 64 A CA -0.155 51.830 52.037 -0.086 0.000 0.789 64 A CB -0.224 18.740 19.000 -0.060 0.000 1.035 64 A HN 1.170 nan 8.150 nan 0.000 0.491 65 c N 1.585 120.149 118.600 -0.060 0.000 2.705 65 c HA 0.166 4.755 4.570 0.032 0.000 0.365 65 c C 2.326 176.404 174.090 -0.020 0.000 1.353 65 c CA -0.234 56.075 56.329 -0.033 0.000 2.339 65 c CB 0.203 42.702 42.510 -0.019 0.000 2.576 65 c HN 1.112 nan 8.230 nan 0.000 0.716 66 K N 1.629 122.029 120.400 0.001 0.000 2.113 66 K HA -0.214 4.125 4.320 0.032 0.000 0.208 66 K C 1.486 178.088 176.600 0.004 0.000 1.047 66 K CA 2.419 58.711 56.287 0.009 0.000 0.928 66 K CB -0.236 32.284 32.500 0.034 0.000 0.716 66 K HN 0.853 nan 8.250 nan 0.000 0.446 67 N N -0.784 117.916 118.700 -0.000 0.000 2.398 67 N HA 0.022 4.781 4.740 0.032 0.000 0.188 67 N C 0.965 176.464 175.510 -0.017 0.000 1.122 67 N CA 1.028 54.073 53.050 -0.009 0.000 0.866 67 N CB 0.569 39.044 38.487 -0.019 0.000 0.970 67 N HN 0.420 nan 8.380 nan 0.000 0.462 68 G N -0.684 108.103 108.800 -0.022 0.000 2.195 68 G HA2 -0.284 3.696 3.960 0.032 0.000 0.224 68 G HA3 -0.284 3.696 3.960 0.032 0.000 0.224 68 G C -0.145 174.737 174.900 -0.031 0.000 0.990 68 G CA 0.013 45.098 45.100 -0.025 0.000 0.639 68 G HN 0.478 nan 8.290 nan 0.000 0.514 69 Q N 0.243 120.023 119.800 -0.034 0.000 2.479 69 Q HA 0.424 4.783 4.340 0.032 0.000 0.267 69 Q C 1.578 177.551 176.000 -0.046 0.000 1.071 69 Q CA 1.195 56.976 55.803 -0.036 0.000 0.935 69 Q CB 0.437 29.150 28.738 -0.040 0.000 1.295 69 Q HN 0.551 nan 8.270 nan 0.000 0.476 70 T N -2.852 111.675 114.554 -0.045 0.000 3.091 70 T HA 0.056 4.426 4.350 0.032 0.000 0.277 70 T C 0.340 174.988 174.700 -0.086 0.000 0.996 70 T CA -0.362 61.696 62.100 -0.071 0.000 0.897 70 T CB 0.050 68.886 68.868 -0.054 0.000 1.109 70 T HN 0.629 nan 8.240 nan 0.000 0.534 71 N N 0.946 119.628 118.700 -0.030 0.000 2.466 71 N HA 0.163 4.922 4.740 0.032 0.000 0.251 71 N C -0.324 175.195 175.510 0.015 0.000 1.164 71 N CA -0.391 52.694 53.050 0.057 0.000 0.888 71 N CB -0.780 37.806 38.487 0.166 0.000 1.177 71 N HN 0.297 nan 8.380 nan 0.000 0.498 72 c N 0.337 118.820 118.600 -0.195 0.000 2.358 72 c HA 0.588 5.177 4.570 0.032 0.000 0.354 72 c C -0.605 173.180 174.090 -0.508 0.000 1.183 72 c CA -0.367 55.863 56.329 -0.164 0.000 2.150 72 c CB -0.018 42.424 42.510 -0.114 0.000 2.361 72 c HN 0.443 nan 8.230 nan 0.000 0.535 73 Y N 0.562 120.836 120.300 -0.043 0.000 2.470 73 Y HA 0.460 5.032 4.550 0.037 0.000 0.341 73 Y C -0.075 175.803 175.900 -0.037 0.000 1.021 73 Y CA -0.410 57.676 58.100 -0.023 0.000 1.025 73 Y CB 1.246 39.698 38.460 -0.014 0.000 1.266 73 Y HN 0.619 nan 8.280 nan 0.000 0.448 74 Q N 2.022 121.870 119.800 0.080 0.000 2.282 74 Q HA 0.525 4.885 4.340 0.032 0.000 0.260 74 Q C -0.562 175.508 176.000 0.117 0.000 0.964 74 Q CA -0.877 54.958 55.803 0.053 0.000 0.880 74 Q CB 1.299 30.031 28.738 -0.009 0.000 1.286 74 Q HN 0.781 nan 8.270 nan 0.000 0.445 75 S N 2.876 118.664 115.700 0.146 0.000 2.549 75 S HA -0.027 4.462 4.470 0.032 0.000 0.283 75 S C 0.575 175.349 174.600 0.290 0.000 1.320 75 S CA -0.441 57.883 58.200 0.208 0.000 1.058 75 S CB 0.515 63.828 63.200 0.189 0.000 0.882 75 S HN 0.816 nan 8.310 nan 0.000 0.498 76 Y N 4.021 124.408 120.300 0.144 0.000 2.181 76 Y HA -0.020 4.549 4.550 0.031 0.000 0.288 76 Y C 1.004 177.039 175.900 0.225 0.000 1.146 76 Y CA 1.585 59.767 58.100 0.137 0.000 1.164 76 Y CB -0.231 38.281 38.460 0.086 0.000 0.982 76 Y HN 0.703 nan 8.280 nan 0.000 0.515 77 S N 0.060 115.938 115.700 0.296 0.000 2.654 77 S HA 0.292 4.781 4.470 0.032 0.000 0.283 77 S C -0.118 174.443 174.600 -0.065 0.000 1.180 77 S CA -0.321 57.950 58.200 0.119 0.000 1.021 77 S CB 1.154 64.451 63.200 0.162 0.000 1.018 77 S HN 0.420 nan 8.310 nan 0.000 0.532 78 T N 0.229 114.588 114.554 -0.325 0.000 2.898 78 T HA 0.549 4.919 4.350 0.032 0.000 0.301 78 T C -0.210 174.416 174.700 -0.122 0.000 1.049 78 T CA -0.403 61.448 62.100 -0.415 0.000 1.095 78 T CB -0.033 68.592 68.868 -0.405 0.000 0.976 78 T HN 0.476 nan 8.240 nan 0.000 0.539 79 M N 1.931 121.496 119.600 -0.058 0.000 2.591 79 M HA 0.374 4.874 4.480 0.032 0.000 0.306 79 M C 0.177 176.502 176.300 0.042 0.000 1.190 79 M CA -0.918 54.397 55.300 0.024 0.000 0.889 79 M CB 2.565 35.209 32.600 0.074 0.000 1.728 79 M HN 0.764 nan 8.290 nan 0.000 0.458 80 S N 3.121 118.864 115.700 0.072 0.000 2.488 80 S HA 0.572 5.062 4.470 0.032 0.000 0.278 80 S C -0.646 174.063 174.600 0.183 0.000 1.259 80 S CA -0.576 57.688 58.200 0.106 0.000 1.061 80 S CB -0.279 62.981 63.200 0.101 0.000 0.910 80 S HN 0.542 nan 8.310 nan 0.000 0.491 81 I N 1.742 122.412 120.570 0.167 0.000 2.934 81 I HA 0.707 4.897 4.170 0.032 0.000 0.306 81 I C -0.783 175.431 176.117 0.161 0.000 1.110 81 I CA -0.771 60.606 61.300 0.128 0.000 1.019 81 I CB 2.477 40.509 38.000 0.053 0.000 1.227 81 I HN 0.331 nan 8.210 nan 0.000 0.434 82 T N 1.916 116.554 114.554 0.140 0.000 2.812 82 T HA 0.392 4.762 4.350 0.032 0.000 0.282 82 T C -1.162 173.605 174.700 0.111 0.000 0.990 82 T CA -0.451 61.753 62.100 0.173 0.000 0.960 82 T CB 1.180 70.236 68.868 0.313 0.000 0.948 82 T HN 0.522 nan 8.240 nan 0.000 0.438 83 D N 1.893 122.341 120.400 0.081 0.000 2.233 83 D HA 0.358 5.017 4.640 0.032 0.000 0.240 83 D C -0.502 175.850 176.300 0.086 0.000 1.074 83 D CA -0.221 53.806 54.000 0.044 0.000 0.838 83 D CB 1.372 42.196 40.800 0.040 0.000 1.124 83 D HN 0.471 nan 8.370 nan 0.000 0.475 84 c N 2.813 121.450 118.600 0.062 0.000 2.281 84 c HA 0.495 5.085 4.570 0.032 0.000 0.325 84 c C 0.584 174.763 174.090 0.149 0.000 1.282 84 c CA -0.780 55.603 56.329 0.090 0.000 1.640 84 c CB 0.269 42.750 42.510 -0.048 0.000 2.288 84 c HN 0.459 nan 8.230 nan 0.000 0.507 85 R N 2.051 122.697 120.500 0.242 0.000 2.534 85 R HA 0.317 4.676 4.340 0.032 0.000 0.301 85 R C -0.260 176.209 176.300 0.282 0.000 0.961 85 R CA -0.366 55.877 56.100 0.238 0.000 0.871 85 R CB 1.106 31.482 30.300 0.128 0.000 1.170 85 R HN 0.861 nan 8.270 nan 0.000 0.446 86 E N 2.031 122.333 120.200 0.170 0.000 2.414 86 E HA -0.015 4.354 4.350 0.032 0.000 0.263 86 E C -0.351 176.179 176.600 -0.116 0.000 1.000 86 E CA 0.138 56.410 56.400 -0.213 0.000 0.914 86 E CB 0.778 30.352 29.700 -0.210 0.000 0.948 86 E HN 0.634 nan 8.360 nan 0.000 0.444 87 T N 0.908 115.367 114.554 -0.158 0.000 2.828 87 T HA 0.216 4.585 4.350 0.032 0.000 0.290 87 T C 1.322 175.984 174.700 -0.063 0.000 1.019 87 T CA -0.349 61.709 62.100 -0.070 0.000 1.031 87 T CB 1.480 70.313 68.868 -0.059 0.000 1.001 87 T HN 0.510 nan 8.240 nan 0.000 0.531 88 G N 0.425 109.205 108.800 -0.033 0.000 2.422 88 G HA2 -0.144 3.835 3.960 0.032 0.000 0.218 88 G HA3 -0.144 3.835 3.960 0.032 0.000 0.218 88 G C 1.511 176.392 174.900 -0.031 0.000 1.146 88 G CA 0.517 45.602 45.100 -0.025 0.000 0.769 88 G HN 0.705 nan 8.290 nan 0.000 0.547 89 S N -0.109 115.570 115.700 -0.035 0.000 2.650 89 S HA 0.211 4.700 4.470 0.032 0.000 0.219 89 S C 1.132 175.702 174.600 -0.049 0.000 0.960 89 S CA -0.092 58.088 58.200 -0.034 0.000 0.925 89 S CB 0.033 63.217 63.200 -0.027 0.000 0.775 89 S HN 0.321 nan 8.310 nan 0.000 0.525 90 S N 2.280 117.934 115.700 -0.076 0.000 2.531 90 S HA 0.317 4.807 4.470 0.032 0.000 0.279 90 S C -0.329 174.235 174.600 -0.059 0.000 1.305 90 S CA -0.279 57.858 58.200 -0.104 0.000 1.058 90 S CB 0.352 63.429 63.200 -0.205 0.000 0.899 90 S HN 0.377 nan 8.310 nan 0.000 0.493 91 K N 4.514 124.892 120.400 -0.036 0.000 2.687 91 K HA 0.167 4.507 4.320 0.032 0.000 0.249 91 K C -1.416 175.203 176.600 0.032 0.000 0.994 91 K CA -0.702 55.590 56.287 0.007 0.000 0.913 91 K CB 0.629 33.127 32.500 -0.003 0.000 1.202 91 K HN 0.730 nan 8.250 nan 0.000 0.460 92 Y N 5.959 126.240 120.300 -0.031 0.000 2.881 92 Y HA -0.028 4.541 4.550 0.032 0.000 0.335 92 Y C -1.552 174.341 175.900 -0.011 0.000 1.263 92 Y CA -0.346 57.745 58.100 -0.016 0.000 1.572 92 Y CB 0.840 39.297 38.460 -0.006 0.000 1.237 92 Y HN 0.542 nan 8.280 nan 0.000 0.568 93 P HA 0.079 nan 4.420 nan 0.000 0.262 93 P C -0.920 176.155 177.300 -0.374 0.000 1.304 93 P CA 0.328 62.810 63.100 -1.030 0.000 0.859 93 P CB 0.367 31.534 31.700 -0.888 0.000 1.310 94 N N 0.651 119.238 118.700 -0.188 0.000 3.105 94 N HA 0.128 4.887 4.740 0.032 0.000 0.256 94 N C -0.465 175.007 175.510 -0.062 0.000 1.174 94 N CA -0.158 52.832 53.050 -0.100 0.000 1.030 94 N CB 0.206 38.643 38.487 -0.083 0.000 1.305 94 N HN 0.077 nan 8.380 nan 0.000 0.509 95 c N 1.234 119.816 118.600 -0.030 0.000 2.527 95 c HA 0.738 5.327 4.570 0.032 0.000 0.396 95 c C 0.949 174.969 174.090 -0.115 0.000 1.289 95 c CA -0.572 55.721 56.329 -0.060 0.000 2.047 95 c CB -0.246 42.313 42.510 0.082 0.000 2.568 95 c HN 0.633 nan 8.230 nan 0.000 0.573 96 A N 2.840 125.476 122.820 -0.307 0.000 2.414 96 A HA 0.870 5.210 4.320 0.032 0.000 0.306 96 A C -1.619 175.701 177.584 -0.439 0.000 1.054 96 A CA -0.362 51.548 52.037 -0.211 0.000 0.724 96 A CB 0.879 19.814 19.000 -0.109 0.000 1.267 96 A HN 0.792 nan 8.150 nan 0.000 0.418 97 Y N 0.277 120.593 120.300 0.026 0.000 2.524 97 Y HA 0.531 5.103 4.550 0.036 0.000 0.347 97 Y C 0.151 176.076 175.900 0.041 0.000 1.005 97 Y CA -0.622 57.500 58.100 0.037 0.000 1.025 97 Y CB 2.339 40.826 38.460 0.046 0.000 1.275 97 Y HN 0.723 nan 8.280 nan 0.000 0.460 98 K N 1.048 121.570 120.400 0.204 0.000 2.172 98 K HA 0.487 4.827 4.320 0.032 0.000 0.276 98 K C -0.920 175.776 176.600 0.160 0.000 1.013 98 K CA -0.300 56.073 56.287 0.142 0.000 0.913 98 K CB 0.821 33.379 32.500 0.096 0.000 1.055 98 K HN 0.697 nan 8.250 nan 0.000 0.461 99 T N 2.884 117.519 114.554 0.135 0.000 2.767 99 T HA 0.245 4.615 4.350 0.032 0.000 0.284 99 T C -0.754 174.003 174.700 0.094 0.000 0.973 99 T CA -0.584 61.599 62.100 0.140 0.000 0.996 99 T CB 1.064 70.023 68.868 0.152 0.000 0.927 99 T HN 0.711 nan 8.240 nan 0.000 0.456 100 T N 1.762 116.368 114.554 0.087 0.000 2.879 100 T HA 0.526 4.896 4.350 0.032 0.000 0.290 100 T C -0.631 174.097 174.700 0.047 0.000 0.993 100 T CA -1.093 61.041 62.100 0.056 0.000 0.975 100 T CB 1.263 70.164 68.868 0.055 0.000 0.981 100 T HN 0.464 nan 8.240 nan 0.000 0.439 101 Q N 1.484 121.295 119.800 0.019 0.000 2.235 101 Q HA 0.725 5.085 4.340 0.032 0.000 0.250 101 Q C -0.421 175.588 176.000 0.016 0.000 0.909 101 Q CA -0.937 54.869 55.803 0.005 0.000 0.910 101 Q CB 1.816 30.530 28.738 -0.039 0.000 1.223 101 Q HN 1.005 nan 8.270 nan 0.000 0.432 102 A N 2.606 125.443 122.820 0.028 0.000 2.593 102 A HA 0.703 5.043 4.320 0.032 0.000 0.290 102 A C -1.442 176.157 177.584 0.025 0.000 1.126 102 A CA -0.926 51.127 52.037 0.026 0.000 0.695 102 A CB 1.545 20.568 19.000 0.039 0.000 1.290 102 A HN 0.799 nan 8.150 nan 0.000 0.414 103 N N 0.415 119.121 118.700 0.011 0.000 2.504 103 N HA 0.538 5.297 4.740 0.032 0.000 0.280 103 N C -1.328 174.163 175.510 -0.031 0.000 1.052 103 N CA -0.461 52.586 53.050 -0.006 0.000 0.887 103 N CB 1.799 40.273 38.487 -0.022 0.000 1.323 103 N HN 0.554 nan 8.380 nan 0.000 0.509 104 K N 0.518 120.895 120.400 -0.038 0.000 2.533 104 K HA 0.373 4.712 4.320 0.032 0.000 0.272 104 K C -1.091 175.446 176.600 -0.105 0.000 0.985 104 K CA -0.889 55.369 56.287 -0.049 0.000 0.876 104 K CB 1.807 34.335 32.500 0.046 0.000 1.452 104 K HN 0.453 nan 8.250 nan 0.000 0.439 105 H N 1.685 120.775 119.070 0.034 0.000 2.815 105 H HA 0.160 4.735 4.556 0.032 0.000 0.350 105 H C 0.219 175.568 175.328 0.036 0.000 1.080 105 H CA 0.349 56.415 56.048 0.029 0.000 1.433 105 H CB 0.497 30.261 29.762 0.002 0.000 1.432 105 H HN 0.471 nan 8.280 nan 0.000 0.592 106 I N 0.247 120.897 120.570 0.133 0.000 2.648 106 I HA 0.528 4.718 4.170 0.032 0.000 0.304 106 I C -0.512 175.559 176.117 -0.078 0.000 1.009 106 I CA -0.948 60.368 61.300 0.027 0.000 1.114 106 I CB 1.694 39.762 38.000 0.113 0.000 1.293 106 I HN 0.301 nan 8.210 nan 0.000 0.449 107 I N 5.659 126.065 120.570 -0.272 0.000 2.436 107 I HA 0.525 4.714 4.170 0.032 0.000 0.289 107 I C -0.530 175.363 176.117 -0.374 0.000 1.010 107 I CA -0.974 60.189 61.300 -0.227 0.000 1.098 107 I CB 2.035 39.933 38.000 -0.170 0.000 1.266 107 I HN 0.564 nan 8.210 nan 0.000 0.434 108 V N 2.620 122.410 119.914 -0.206 0.000 2.823 108 V HA 0.915 5.054 4.120 0.032 0.000 0.312 108 V C -0.121 175.939 176.094 -0.056 0.000 1.072 108 V CA -0.744 61.436 62.300 -0.199 0.000 0.937 108 V CB 1.653 33.353 31.823 -0.205 0.000 1.013 108 V HN 0.759 nan 8.190 nan 0.000 0.430 109 A N 2.366 125.187 122.820 0.001 0.000 2.309 109 A HA 0.767 5.106 4.320 0.032 0.000 0.298 109 A C -0.042 177.490 177.584 -0.088 0.000 1.165 109 A CA -0.297 51.761 52.037 0.035 0.000 0.821 109 A CB 0.448 19.499 19.000 0.085 0.000 1.102 109 A HN 1.175 nan 8.150 nan 0.000 0.500 110 c N 1.245 119.763 118.600 -0.136 0.000 2.493 110 c HA 0.849 5.438 4.570 0.032 0.000 0.326 110 c C 0.060 173.878 174.090 -0.454 0.000 1.200 110 c CA -0.501 55.533 56.329 -0.492 0.000 1.739 110 c CB 0.999 42.919 42.510 -0.983 0.000 2.300 110 c HN 0.947 nan 8.230 nan 0.000 0.500 111 E N 0.096 120.034 120.200 -0.436 0.000 2.412 111 E HA 0.607 4.976 4.350 0.032 0.000 0.279 111 E C -0.336 176.264 176.600 0.000 0.000 0.984 111 E CA -0.296 56.059 56.400 -0.074 0.000 0.788 111 E CB 2.408 32.102 29.700 -0.009 0.000 1.277 111 E HN 1.272 nan 8.360 nan 0.000 0.455 112 G N 1.707 110.615 108.800 0.180 0.000 2.525 112 G HA2 -0.116 3.863 3.960 0.032 0.000 0.685 112 G HA3 -0.116 3.863 3.960 0.032 0.000 0.685 112 G C -1.336 173.654 174.900 0.149 0.000 1.290 112 G CA -0.740 44.429 45.100 0.116 0.000 0.915 112 G HN 0.442 nan 8.290 nan 0.000 0.548 113 N N 1.354 120.102 118.700 0.080 0.000 2.540 113 N HA 0.610 5.369 4.740 0.032 0.000 0.275 113 N C -1.636 173.898 175.510 0.040 0.000 1.053 113 N CA -1.098 51.989 53.050 0.062 0.000 0.876 113 N CB 1.157 39.665 38.487 0.036 0.000 1.284 113 N HN 0.719 nan 8.380 nan 0.000 0.518 114 P HA 0.161 nan 4.420 nan 0.000 0.274 114 P C -0.989 176.362 177.300 0.085 0.000 1.237 114 P CA -0.240 62.890 63.100 0.050 0.000 0.793 114 P CB 0.660 32.375 31.700 0.026 0.000 0.977 115 Y N 2.373 122.635 120.300 -0.063 0.000 2.539 115 Y HA 0.355 4.924 4.550 0.033 0.000 0.352 115 Y C 0.058 175.889 175.900 -0.116 0.000 1.004 115 Y CA -0.349 57.698 58.100 -0.088 0.000 1.278 115 Y CB -0.184 38.211 38.460 -0.109 0.000 1.136 115 Y HN 0.242 nan 8.280 nan 0.000 0.528 116 V N 4.060 123.776 119.914 -0.330 0.000 3.102 116 V HA 0.750 4.890 4.120 0.032 0.000 0.312 116 V C -2.963 172.862 176.094 -0.448 0.000 1.135 116 V CA -3.333 58.777 62.300 -0.318 0.000 1.022 116 V CB 1.980 33.702 31.823 -0.167 0.000 1.056 116 V HN 0.472 nan 8.190 nan 0.000 0.436 117 P HA 0.282 nan 4.420 nan 0.000 0.271 117 P C 0.406 177.292 177.300 -0.690 0.000 1.220 117 P CA 0.255 62.899 63.100 -0.759 0.000 0.768 117 P CB 1.019 31.950 31.700 -1.282 0.000 0.848 118 V N -0.279 119.414 119.914 -0.369 0.000 3.432 118 V HA 0.391 4.530 4.120 0.032 0.000 0.298 118 V C -0.115 176.111 176.094 0.221 0.000 1.464 118 V CA 0.200 62.475 62.300 -0.042 0.000 1.046 118 V CB -0.878 30.940 31.823 -0.008 0.000 0.887 118 V HN 0.585 nan 8.190 nan 0.000 0.441 119 H N -0.149 118.960 119.070 0.065 0.000 3.099 119 H HA 0.524 5.100 4.556 0.033 0.000 0.342 119 H C -1.863 173.573 175.328 0.180 0.000 1.054 119 H CA -0.781 55.381 56.048 0.191 0.000 1.328 119 H CB 1.685 31.487 29.762 0.067 0.000 1.876 119 H HN 0.166 nan 8.280 nan 0.000 0.495 120 F N 4.778 124.436 119.950 -0.487 0.000 2.421 120 F HA 0.198 4.742 4.527 0.027 0.000 0.358 120 F C 0.545 175.866 175.800 -0.800 0.000 1.115 120 F CA 0.097 57.749 58.000 -0.580 0.000 1.160 120 F CB 0.821 39.205 39.000 -1.027 0.000 1.123 120 F HN 0.813 nan 8.300 nan 0.000 0.508 121 D N 3.639 123.528 120.400 -0.851 0.000 2.369 121 D HA 0.395 5.054 4.640 0.032 0.000 0.231 121 D C -0.385 175.769 176.300 -0.243 0.000 0.967 121 D CA 0.925 54.707 54.000 -0.364 0.000 0.905 121 D CB 0.499 41.240 40.800 -0.097 0.000 1.044 121 D HN 0.581 nan 8.370 nan 0.000 0.487 122 A N -0.901 121.657 122.820 -0.435 0.000 2.586 122 A HA 0.580 4.920 4.320 0.032 0.000 0.291 122 A C -1.368 176.160 177.584 -0.095 0.000 1.062 122 A CA -0.352 51.613 52.037 -0.119 0.000 0.666 122 A CB 0.980 19.947 19.000 -0.056 0.000 1.281 122 A HN 0.177 nan 8.150 nan 0.000 0.421 123 S N -0.254 115.507 115.700 0.101 0.000 2.482 123 S HA 0.880 5.369 4.470 0.032 0.000 0.303 123 S C -0.131 174.520 174.600 0.086 0.000 1.091 123 S CA 0.030 58.306 58.200 0.126 0.000 1.057 123 S CB 1.049 64.370 63.200 0.202 0.000 1.031 123 S HN 2.276 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.971 119.914 0.095 0.000 2.409 124 V HA 0.000 4.139 4.120 0.032 0.000 0.244 124 V CA 0.000 62.352 62.300 0.087 0.000 1.235 124 V CB 0.000 31.852 31.823 0.049 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556