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 4rsk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAAFEA QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcANGQT 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 0.000 176.605 176.600 0.007 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 E N 3.026 123.231 120.200 0.008 0.000 2.197 2 E HA 0.128 4.478 4.350 0.001 0.000 0.281 2 E C -0.220 176.386 176.600 0.010 0.000 0.995 2 E CA -0.241 56.164 56.400 0.008 0.000 0.808 2 E CB 1.349 31.053 29.700 0.006 0.000 1.093 2 E HN 0.127 nan 8.360 nan 0.000 0.394 3 T N 0.595 115.154 114.554 0.009 0.000 2.856 3 T HA -0.018 4.332 4.350 0.001 0.000 0.329 3 T C 1.238 175.941 174.700 0.005 0.000 1.094 3 T CA 0.193 62.297 62.100 0.006 0.000 1.112 3 T CB 1.145 70.015 68.868 0.004 0.000 1.009 3 T HN 0.509 nan 8.240 nan 0.000 0.550 4 A N 2.314 125.130 122.820 -0.008 0.000 1.902 4 A HA 0.177 4.498 4.320 0.001 0.000 0.217 4 A C 2.746 180.318 177.584 -0.019 0.000 1.181 4 A CA 1.943 53.962 52.037 -0.031 0.000 0.623 4 A CB -1.544 17.411 19.000 -0.074 0.000 0.818 4 A HN 1.345 nan 8.150 nan 0.000 0.443 5 A N -0.106 122.700 122.820 -0.023 0.000 1.877 5 A HA 0.139 4.459 4.320 0.001 0.000 0.216 5 A C 2.520 180.140 177.584 0.060 0.000 1.186 5 A CA 2.206 54.236 52.037 -0.011 0.000 0.620 5 A CB -1.068 17.910 19.000 -0.036 0.000 0.822 5 A HN 1.093 nan 8.150 nan 0.000 0.443 6 A N -0.314 122.530 122.820 0.040 0.000 1.933 6 A HA 0.196 4.516 4.320 0.001 0.000 0.218 6 A C 2.465 180.083 177.584 0.057 0.000 1.175 6 A CA 1.962 54.029 52.037 0.048 0.000 0.628 6 A CB -0.908 18.107 19.000 0.025 0.000 0.814 6 A HN 1.048 nan 8.150 nan 0.000 0.444 7 A N -1.129 121.721 122.820 0.049 0.000 1.930 7 A HA -0.019 4.302 4.320 0.001 0.000 0.217 7 A C 2.010 179.625 177.584 0.051 0.000 1.175 7 A CA 1.508 53.562 52.037 0.029 0.000 0.627 7 A CB -0.688 18.323 19.000 0.019 0.000 0.815 7 A HN 0.690 nan 8.150 nan 0.000 0.443 8 F N 1.187 121.122 119.950 -0.026 0.000 2.102 8 F HA -0.173 4.354 4.527 0.000 0.000 0.298 8 F C 2.187 178.012 175.800 0.042 0.000 1.105 8 F CA 2.217 60.248 58.000 0.051 0.000 1.239 8 F CB -0.332 38.706 39.000 0.063 0.000 0.991 8 F HN 0.372 nan 8.300 nan 0.000 0.474 9 E N 0.418 120.791 120.200 0.288 0.000 2.058 9 E HA -0.255 4.095 4.350 0.001 0.000 0.194 9 E C 2.384 178.985 176.600 0.001 0.000 0.997 9 E CA 1.210 57.708 56.400 0.164 0.000 0.801 9 E CB -0.578 29.211 29.700 0.149 0.000 0.746 9 E HN 0.520 nan 8.360 nan 0.000 0.450 10 A N 1.173 123.977 122.820 -0.026 0.000 1.933 10 A HA -0.244 4.076 4.320 0.001 0.000 0.218 10 A C 2.019 179.525 177.584 -0.130 0.000 1.175 10 A CA 1.479 53.483 52.037 -0.054 0.000 0.628 10 A CB -0.318 18.657 19.000 -0.041 0.000 0.814 10 A HN 0.203 nan 8.150 nan 0.000 0.444 11 Q N -2.000 117.606 119.800 -0.324 0.000 2.250 11 Q HA -0.013 4.328 4.340 0.001 0.000 0.200 11 Q C 1.188 176.667 176.000 -0.869 0.000 0.941 11 Q CA 0.989 56.423 55.803 -0.615 0.000 0.872 11 Q CB 0.118 28.269 28.738 -0.979 0.000 0.965 11 Q HN 0.800 nan 8.270 nan 0.000 0.480 12 H N -1.627 117.162 119.070 -0.468 0.000 2.986 12 H HA 0.242 4.798 4.556 0.001 0.000 0.267 12 H C 0.102 175.301 175.328 -0.215 0.000 1.072 12 H CA 0.063 55.768 56.048 -0.573 0.000 1.202 12 H CB 0.776 29.976 29.762 -0.936 0.000 1.535 12 H HN 0.108 nan 8.280 nan 0.000 0.522 13 M N 1.329 120.949 119.600 0.032 0.000 2.188 13 M HA 0.191 4.671 4.480 0.001 0.000 0.357 13 M C -0.383 175.988 176.300 0.119 0.000 1.204 13 M CA -0.151 55.206 55.300 0.096 0.000 1.095 13 M CB 1.297 33.958 32.600 0.102 0.000 1.604 13 M HN -0.019 nan 8.290 nan 0.000 0.464 14 D N 1.016 121.457 120.400 0.067 0.000 2.586 14 D HA 0.284 4.925 4.640 0.001 0.000 0.254 14 D C -0.072 176.278 176.300 0.082 0.000 1.248 14 D CA -0.021 54.003 54.000 0.039 0.000 0.843 14 D CB 0.690 41.481 40.800 -0.016 0.000 1.332 14 D HN 0.427 nan 8.370 nan 0.000 0.523 15 S N -0.461 115.289 115.700 0.083 0.000 2.603 15 S HA -0.076 4.394 4.470 0.001 0.000 0.220 15 S C 1.934 176.588 174.600 0.089 0.000 0.967 15 S CA 0.586 58.843 58.200 0.093 0.000 0.920 15 S CB 0.108 63.351 63.200 0.071 0.000 0.773 15 S HN 0.528 nan 8.310 nan 0.000 0.529 16 S N 1.525 117.276 115.700 0.085 0.000 2.489 16 S HA -0.017 4.453 4.470 0.001 0.000 0.228 16 S C 0.942 175.584 174.600 0.070 0.000 0.995 16 S CA 0.542 58.780 58.200 0.064 0.000 0.934 16 S CB -0.466 62.760 63.200 0.043 0.000 0.771 16 S HN 0.540 nan 8.310 nan 0.000 0.522 17 T N -0.938 113.686 114.554 0.116 0.000 2.907 17 T HA 0.603 4.953 4.350 0.001 0.000 0.292 17 T C 0.723 175.426 174.700 0.004 0.000 1.043 17 T CA -0.156 61.975 62.100 0.053 0.000 1.003 17 T CB 1.787 70.675 68.868 0.034 0.000 1.084 17 T HN 0.148 nan 8.240 nan 0.000 0.483 18 S N 0.531 116.173 115.700 -0.097 0.000 2.496 18 S HA 0.529 4.999 4.470 0.001 0.000 0.224 18 S C 0.813 175.197 174.600 -0.360 0.000 0.996 18 S CA 0.176 58.298 58.200 -0.130 0.000 0.927 18 S CB -0.466 62.685 63.200 -0.081 0.000 0.774 18 S HN 1.602 nan 8.310 nan 0.000 0.524 19 A N 0.000 122.470 122.820 -0.584 0.000 2.544 19 A HA 0.730 5.050 4.320 0.001 0.000 0.291 19 A C -0.648 176.514 177.584 -0.704 0.000 1.055 19 A CA -0.546 51.006 52.037 -0.808 0.000 0.651 19 A CB -0.060 18.707 19.000 -0.387 0.000 1.296 19 A HN 1.111 nan 8.150 nan 0.000 0.431 20 A N 0.908 123.317 122.820 -0.685 0.000 2.548 20 A HA 0.470 4.790 4.320 0.001 0.000 0.247 20 A C 1.493 178.909 177.584 -0.280 0.000 1.067 20 A CA 0.635 52.288 52.037 -0.640 0.000 0.757 20 A CB -0.438 18.244 19.000 -0.531 0.000 0.996 20 A HN 2.155 nan 8.150 nan 0.000 0.504 21 S N 2.529 118.150 115.700 -0.132 0.000 2.344 21 S HA -0.003 4.467 4.470 0.001 0.000 0.217 21 S C 1.002 175.596 174.600 -0.010 0.000 1.033 21 S CA 1.196 59.378 58.200 -0.029 0.000 1.017 21 S CB -0.661 62.571 63.200 0.053 0.000 0.941 21 S HN 1.781 nan 8.310 nan 0.000 0.430 22 S N 0.127 115.849 115.700 0.036 0.000 2.794 22 S HA 0.557 5.027 4.470 0.001 0.000 0.299 22 S C 0.712 175.352 174.600 0.066 0.000 1.179 22 S CA -0.126 58.097 58.200 0.038 0.000 0.838 22 S CB 1.050 64.276 63.200 0.045 0.000 1.206 22 S HN 0.599 nan 8.310 nan 0.000 0.523 23 S N -0.079 115.655 115.700 0.056 0.000 2.507 23 S HA -0.022 4.448 4.470 0.001 0.000 0.235 23 S C 0.931 175.587 174.600 0.095 0.000 0.988 23 S CA 1.243 59.485 58.200 0.070 0.000 0.944 23 S CB -0.821 62.409 63.200 0.050 0.000 0.762 23 S HN 0.668 nan 8.310 nan 0.000 0.526 24 N N -0.033 118.723 118.700 0.093 0.000 2.280 24 N HA 0.178 4.919 4.740 0.001 0.000 0.192 24 N C 0.930 176.495 175.510 0.092 0.000 1.109 24 N CA -0.137 52.963 53.050 0.083 0.000 0.855 24 N CB -0.367 38.149 38.487 0.048 0.000 0.974 24 N HN 0.517 nan 8.380 nan 0.000 0.482 25 Y N 0.431 120.728 120.300 -0.007 0.000 2.069 25 Y HA -0.403 4.148 4.550 0.001 0.000 0.278 25 Y C 2.102 177.969 175.900 -0.055 0.000 1.175 25 Y CA 1.882 59.959 58.100 -0.037 0.000 1.134 25 Y CB -0.621 37.822 38.460 -0.028 0.000 0.965 25 Y HN 0.140 nan 8.280 nan 0.000 0.498 26 c N 0.799 119.472 118.600 0.121 0.000 2.413 26 c HA -0.211 4.359 4.570 0.001 0.000 0.276 26 c C 2.527 176.538 174.090 -0.131 0.000 1.248 26 c CA 1.383 57.706 56.329 -0.011 0.000 1.742 26 c CB -1.450 41.136 42.510 0.126 0.000 2.017 26 c HN 0.649 nan 8.230 nan 0.000 0.481 27 N N 0.433 119.139 118.700 0.010 0.000 2.104 27 N HA -0.156 4.585 4.740 0.001 0.000 0.190 27 N C 1.883 177.358 175.510 -0.059 0.000 1.024 27 N CA 1.078 54.162 53.050 0.056 0.000 0.853 27 N CB -0.630 37.915 38.487 0.097 0.000 1.008 27 N HN 0.640 nan 8.380 nan 0.000 0.424 28 Q N 0.172 119.892 119.800 -0.133 0.000 1.990 28 Q HA -0.052 4.288 4.340 0.001 0.000 0.200 28 Q C 1.769 177.606 176.000 -0.272 0.000 0.980 28 Q CA 1.024 56.717 55.803 -0.183 0.000 0.832 28 Q CB -0.016 28.605 28.738 -0.195 0.000 0.897 28 Q HN 0.245 nan 8.270 nan 0.000 0.427 29 M N 0.078 119.396 119.600 -0.469 0.000 2.117 29 M HA -0.144 4.336 4.480 0.001 0.000 0.262 29 M C 2.190 178.324 176.300 -0.275 0.000 1.065 29 M CA 1.146 56.118 55.300 -0.546 0.000 1.114 29 M CB -0.841 31.080 32.600 -1.131 0.000 1.361 29 M HN 0.274 nan 8.290 nan 0.000 0.408 30 M N -0.372 119.093 119.600 -0.225 0.000 2.213 30 M HA -0.176 4.304 4.480 0.001 0.000 0.263 30 M C 2.046 178.294 176.300 -0.086 0.000 1.062 30 M CA 1.399 56.601 55.300 -0.163 0.000 1.105 30 M CB -1.157 31.177 32.600 -0.443 0.000 1.385 30 M HN 0.293 nan 8.290 nan 0.000 0.417 31 K N 0.023 120.372 120.400 -0.085 0.000 2.021 31 K HA -0.040 4.280 4.320 0.001 0.000 0.205 31 K C 2.194 178.763 176.600 -0.053 0.000 1.047 31 K CA 1.267 57.530 56.287 -0.039 0.000 0.943 31 K CB 0.150 32.630 32.500 -0.032 0.000 0.725 31 K HN 0.085 nan 8.250 nan 0.000 0.439 32 S N 0.831 116.476 115.700 -0.092 0.000 2.380 32 S HA -0.113 4.357 4.470 0.001 0.000 0.229 32 S C 1.556 176.115 174.600 -0.068 0.000 1.043 32 S CA 1.218 59.363 58.200 -0.092 0.000 1.038 32 S CB -0.149 62.962 63.200 -0.149 0.000 0.872 32 S HN 0.280 nan 8.310 nan 0.000 0.456 33 R N 1.207 121.670 120.500 -0.061 0.000 2.320 33 R HA 0.212 4.553 4.340 0.001 0.000 0.211 33 R C -0.087 176.198 176.300 -0.025 0.000 0.931 33 R CA -0.011 56.071 56.100 -0.030 0.000 1.071 33 R CB -0.578 29.732 30.300 0.017 0.000 1.025 33 R HN 0.347 nan 8.270 nan 0.000 0.495 34 N N 0.514 119.201 118.700 -0.021 0.000 2.776 34 N HA -0.166 4.574 4.740 0.001 0.000 0.249 34 N C 0.414 175.923 175.510 -0.002 0.000 1.111 34 N CA 0.571 53.617 53.050 -0.007 0.000 0.711 34 N CB -1.594 36.888 38.487 -0.008 0.000 1.065 34 N HN 0.296 nan 8.380 nan 0.000 0.556 35 L N -0.528 120.691 121.223 -0.006 0.000 2.567 35 L HA 0.086 4.426 4.340 0.001 0.000 0.225 35 L C 1.715 178.614 176.870 0.047 0.000 1.119 35 L CA 1.353 56.189 54.840 -0.006 0.000 0.871 35 L CB 0.013 42.043 42.059 -0.049 0.000 1.036 35 L HN 0.298 nan 8.230 nan 0.000 0.459 36 T N -4.928 109.675 114.554 0.082 0.000 3.228 36 T HA 0.087 4.437 4.350 0.001 0.000 0.278 36 T C 1.334 176.157 174.700 0.206 0.000 1.014 36 T CA -0.453 61.746 62.100 0.165 0.000 0.904 36 T CB 0.293 69.282 68.868 0.202 0.000 1.110 36 T HN 0.040 nan 8.240 nan 0.000 0.541 37 K N 1.520 121.996 120.400 0.128 0.000 2.031 37 K HA -0.069 4.252 4.320 0.001 0.000 0.205 37 K C 0.854 177.544 176.600 0.150 0.000 1.049 37 K CA 1.574 57.940 56.287 0.132 0.000 0.939 37 K CB 0.000 32.540 32.500 0.066 0.000 0.717 37 K HN 0.378 nan 8.250 nan 0.000 0.438 38 D N 0.013 120.421 120.400 0.013 0.000 2.423 38 D HA 0.041 4.681 4.640 0.001 0.000 0.208 38 D C 0.353 176.335 176.300 -0.531 0.000 1.068 38 D CA 0.210 54.119 54.000 -0.152 0.000 0.860 38 D CB 0.799 41.536 40.800 -0.105 0.000 0.992 38 D HN 0.304 nan 8.370 nan 0.000 0.504 39 R N -1.201 119.078 120.500 -0.369 0.000 2.756 39 R HA 0.480 4.821 4.340 0.001 0.000 0.273 39 R C -1.430 174.857 176.300 -0.021 0.000 1.030 39 R CA -0.760 55.085 56.100 -0.424 0.000 0.887 39 R CB 0.553 30.691 30.300 -0.271 0.000 1.274 39 R HN -0.199 nan 8.270 nan 0.000 0.461 40 c N 1.541 120.177 118.600 0.060 0.000 2.281 40 c HA 0.370 4.940 4.570 0.001 0.000 0.336 40 c C 0.220 174.386 174.090 0.126 0.000 1.217 40 c CA -0.442 55.982 56.329 0.158 0.000 1.730 40 c CB -0.164 42.417 42.510 0.118 0.000 2.338 40 c HN 0.666 nan 8.230 nan 0.000 0.521 41 K N 5.217 125.713 120.400 0.159 0.000 2.416 41 K HA 0.090 4.410 4.320 0.001 0.000 0.283 41 K C -1.277 175.440 176.600 0.194 0.000 1.037 41 K CA -0.712 55.643 56.287 0.115 0.000 0.995 41 K CB 0.896 33.430 32.500 0.057 0.000 0.938 41 K HN 0.370 nan 8.250 nan 0.000 0.475 42 P HA -0.071 nan 4.420 nan 0.000 0.216 42 P C -0.269 177.128 177.300 0.161 0.000 1.153 42 P CA 0.549 63.721 63.100 0.119 0.000 0.844 42 P CB 0.301 32.034 31.700 0.056 0.000 0.787 43 V N -0.206 119.773 119.914 0.108 0.000 2.709 43 V HA 0.542 4.662 4.120 0.001 0.000 0.308 43 V C -0.745 175.348 176.094 -0.001 0.000 1.062 43 V CA -0.547 61.798 62.300 0.075 0.000 0.901 43 V CB 1.825 33.679 31.823 0.052 0.000 1.003 43 V HN -0.004 nan 8.190 nan 0.000 0.425 44 N N 1.101 119.757 118.700 -0.072 0.000 2.431 44 N HA 0.584 5.324 4.740 0.001 0.000 0.275 44 N C -1.236 174.064 175.510 -0.349 0.000 1.091 44 N CA -0.286 52.624 53.050 -0.233 0.000 0.922 44 N CB 2.400 40.673 38.487 -0.356 0.000 1.666 44 N HN 0.655 nan 8.380 nan 0.000 0.484 45 T N 2.245 116.479 114.554 -0.533 0.000 2.823 45 T HA 0.548 4.898 4.350 0.001 0.000 0.279 45 T C -0.950 173.333 174.700 -0.696 0.000 0.998 45 T CA -0.209 61.522 62.100 -0.615 0.000 0.994 45 T CB 0.334 68.611 68.868 -0.985 0.000 0.960 45 T HN 0.229 nan 8.240 nan 0.000 0.448 46 F N 1.559 121.378 119.950 -0.218 0.000 2.469 46 F HA 0.565 5.092 4.527 0.000 0.000 0.332 46 F C 0.012 175.623 175.800 -0.315 0.000 1.103 46 F CA -1.034 56.834 58.000 -0.221 0.000 0.979 46 F CB 1.531 40.455 39.000 -0.127 0.000 1.137 46 F HN 0.197 nan 8.300 nan 0.000 0.463 47 V N 3.384 123.245 119.914 -0.089 0.000 2.394 47 V HA 0.235 4.355 4.120 0.001 0.000 0.282 47 V C -0.116 175.877 176.094 -0.168 0.000 1.031 47 V CA -0.824 61.428 62.300 -0.081 0.000 0.881 47 V CB 0.975 32.842 31.823 0.074 0.000 0.982 47 V HN 0.647 nan 8.190 nan 0.000 0.451 48 H N 4.359 123.479 119.070 0.084 0.000 2.508 48 H HA 0.511 5.067 4.556 0.001 0.000 0.224 48 H C -0.364 174.994 175.328 0.050 0.000 1.723 48 H CA -0.244 55.837 56.048 0.055 0.000 1.251 48 H CB 0.483 30.250 29.762 0.009 0.000 1.627 48 H HN 0.655 nan 8.280 nan 0.000 0.543 49 E N 0.826 121.104 120.200 0.130 0.000 2.456 49 E HA 0.201 4.552 4.350 0.001 0.000 0.276 49 E C -0.203 176.450 176.600 0.088 0.000 0.981 49 E CA -0.798 55.662 56.400 0.101 0.000 0.814 49 E CB 1.805 31.559 29.700 0.091 0.000 1.382 49 E HN 0.376 nan 8.360 nan 0.000 0.459 50 S N 0.061 115.804 115.700 0.071 0.000 2.592 50 S HA 0.106 4.577 4.470 0.001 0.000 0.271 50 S C 1.203 175.844 174.600 0.068 0.000 1.326 50 S CA -0.572 57.666 58.200 0.063 0.000 1.024 50 S CB 0.780 64.009 63.200 0.049 0.000 0.921 50 S HN 0.553 nan 8.310 nan 0.000 0.527 51 L N 2.889 124.152 121.223 0.067 0.000 2.021 51 L HA -0.077 4.263 4.340 0.001 0.000 0.215 51 L C 2.637 179.535 176.870 0.048 0.000 1.074 51 L CA 2.632 57.514 54.840 0.071 0.000 0.760 51 L CB -1.517 40.580 42.059 0.064 0.000 0.889 51 L HN 0.973 nan 8.230 nan 0.000 0.433 52 A N -0.916 121.925 122.820 0.035 0.000 1.908 52 A HA -0.255 4.065 4.320 0.001 0.000 0.218 52 A C 2.014 179.609 177.584 0.018 0.000 1.181 52 A CA 2.060 54.109 52.037 0.020 0.000 0.627 52 A CB -0.917 18.095 19.000 0.020 0.000 0.818 52 A HN 0.570 nan 8.150 nan 0.000 0.445 53 D N -0.553 119.867 120.400 0.032 0.000 2.178 53 D HA -0.068 4.572 4.640 0.001 0.000 0.202 53 D C 2.038 178.354 176.300 0.027 0.000 0.974 53 D CA 1.229 55.248 54.000 0.032 0.000 0.841 53 D CB -0.312 40.514 40.800 0.044 0.000 0.953 53 D HN 0.233 nan 8.370 nan 0.000 0.478 54 V N 0.815 120.758 119.914 0.047 0.000 2.323 54 V HA -0.217 3.903 4.120 0.001 0.000 0.244 54 V C 2.410 178.493 176.094 -0.019 0.000 1.041 54 V CA 1.460 63.794 62.300 0.057 0.000 1.025 54 V CB -0.458 31.456 31.823 0.152 0.000 0.656 54 V HN 0.175 nan 8.190 nan 0.000 0.451 55 Q N -0.039 119.740 119.800 -0.036 0.000 2.181 55 Q HA -0.168 4.173 4.340 0.001 0.000 0.205 55 Q C 2.299 178.231 176.000 -0.115 0.000 0.980 55 Q CA 1.631 57.374 55.803 -0.100 0.000 0.862 55 Q CB -0.411 28.284 28.738 -0.073 0.000 0.905 55 Q HN 0.672 nan 8.270 nan 0.000 0.429 56 A N 0.328 123.104 122.820 -0.074 0.000 2.125 56 A HA -0.095 4.225 4.320 0.001 0.000 0.219 56 A C 2.194 179.699 177.584 -0.131 0.000 1.156 56 A CA 0.833 52.822 52.037 -0.079 0.000 0.671 56 A CB -0.371 18.609 19.000 -0.033 0.000 0.794 56 A HN 0.211 nan 8.150 nan 0.000 0.459 57 V N -1.028 118.803 119.914 -0.139 0.000 2.594 57 V HA -0.288 3.832 4.120 0.001 0.000 0.253 57 V C 2.225 178.155 176.094 -0.274 0.000 1.069 57 V CA 1.720 63.918 62.300 -0.171 0.000 1.082 57 V CB -1.115 30.643 31.823 -0.109 0.000 0.680 57 V HN 0.703 nan 8.190 nan 0.000 0.469 58 c N 0.913 119.288 118.600 -0.375 0.000 2.485 58 c HA -0.016 4.555 4.570 0.001 0.000 0.283 58 c C 2.410 176.037 174.090 -0.773 0.000 1.478 58 c CA 1.105 57.009 56.329 -0.707 0.000 1.741 58 c CB -1.755 40.404 42.510 -0.586 0.000 1.675 58 c HN 0.752 nan 8.230 nan 0.000 0.573 59 S N -1.836 113.610 115.700 -0.424 0.000 2.701 59 S HA 0.195 4.666 4.470 0.001 0.000 0.242 59 S C 0.449 174.950 174.600 -0.163 0.000 1.025 59 S CA -0.400 57.657 58.200 -0.239 0.000 1.016 59 S CB 0.076 63.211 63.200 -0.109 0.000 0.977 59 S HN 0.695 nan 8.310 nan 0.000 0.546 60 Q N 1.210 120.864 119.800 -0.245 0.000 3.060 60 Q HA 0.431 4.772 4.340 0.001 0.000 0.211 60 Q C -0.494 175.442 176.000 -0.106 0.000 1.164 60 Q CA -0.676 54.854 55.803 -0.456 0.000 0.373 60 Q CB 0.016 28.132 28.738 -1.037 0.000 5.666 60 Q HN 0.072 nan 8.270 nan 0.000 0.318 61 K N 2.287 122.593 120.400 -0.157 0.000 2.338 61 K HA 0.066 4.386 4.320 0.001 0.000 0.290 61 K C -0.715 175.900 176.600 0.025 0.000 1.069 61 K CA 0.217 56.533 56.287 0.049 0.000 0.941 61 K CB -0.179 32.359 32.500 0.064 0.000 1.023 61 K HN 0.364 nan 8.250 nan 0.000 0.477 62 N N 3.702 122.386 118.700 -0.025 0.000 2.475 62 N HA 0.165 4.905 4.740 0.001 0.000 0.267 62 N C -0.552 174.804 175.510 -0.256 0.000 1.169 62 N CA -0.250 52.583 53.050 -0.362 0.000 0.947 62 N CB 0.495 38.838 38.487 -0.239 0.000 1.061 62 N HN 0.334 nan 8.380 nan 0.000 0.466 63 V N 0.306 120.030 119.914 -0.316 0.000 3.156 63 V HA 0.836 4.956 4.120 0.001 0.000 0.310 63 V C -0.347 175.636 176.094 -0.185 0.000 1.234 63 V CA -1.203 60.984 62.300 -0.188 0.000 1.065 63 V CB 0.901 32.640 31.823 -0.140 0.000 1.088 63 V HN 0.655 nan 8.190 nan 0.000 0.451 64 A N -0.130 122.616 122.820 -0.122 0.000 2.354 64 A HA 0.665 4.985 4.320 0.001 0.000 0.269 64 A C 0.277 177.806 177.584 -0.093 0.000 1.109 64 A CA -0.210 51.767 52.037 -0.100 0.000 0.800 64 A CB 0.154 19.113 19.000 -0.069 0.000 1.045 64 A HN 1.137 nan 8.150 nan 0.000 0.489 65 c N 0.722 119.273 118.600 -0.081 0.000 2.500 65 c HA 0.467 5.038 4.570 0.001 0.000 0.367 65 c C 2.234 176.293 174.090 -0.052 0.000 1.283 65 c CA 0.330 56.618 56.329 -0.068 0.000 2.456 65 c CB 0.676 43.153 42.510 -0.055 0.000 2.457 65 c HN 0.996 nan 8.230 nan 0.000 0.632 66 A N 1.842 124.635 122.820 -0.045 0.000 2.070 66 A HA -0.153 4.168 4.320 0.001 0.000 0.220 66 A C 1.720 179.285 177.584 -0.032 0.000 1.159 66 A CA 2.079 54.096 52.037 -0.034 0.000 0.656 66 A CB -0.606 18.379 19.000 -0.025 0.000 0.800 66 A HN 0.971 nan 8.150 nan 0.000 0.453 67 N N -1.501 117.177 118.700 -0.036 0.000 2.322 67 N HA 0.277 5.018 4.740 0.001 0.000 0.194 67 N C 0.987 176.479 175.510 -0.029 0.000 1.126 67 N CA 1.126 54.156 53.050 -0.033 0.000 0.845 67 N CB -0.125 38.338 38.487 -0.039 0.000 0.976 67 N HN 0.669 nan 8.380 nan 0.000 0.475 68 G N -0.751 108.030 108.800 -0.031 0.000 2.241 68 G HA2 -0.320 3.640 3.960 0.001 0.000 0.244 68 G HA3 -0.320 3.640 3.960 0.001 0.000 0.244 68 G C -0.055 174.828 174.900 -0.029 0.000 0.998 68 G CA 0.170 45.253 45.100 -0.028 0.000 0.621 68 G HN 0.515 nan 8.290 nan 0.000 0.519 69 Q N 0.392 120.175 119.800 -0.029 0.000 2.417 69 Q HA 0.507 4.847 4.340 0.001 0.000 0.241 69 Q C 1.329 177.305 176.000 -0.040 0.000 1.008 69 Q CA 0.909 56.698 55.803 -0.024 0.000 0.901 69 Q CB 0.548 29.279 28.738 -0.012 0.000 1.259 69 Q HN 0.408 nan 8.270 nan 0.000 0.489 70 T N -2.161 112.371 114.554 -0.036 0.000 3.215 70 T HA 0.083 4.433 4.350 0.001 0.000 0.271 70 T C 0.249 174.898 174.700 -0.085 0.000 1.012 70 T CA -0.474 61.585 62.100 -0.068 0.000 0.899 70 T CB -0.181 68.652 68.868 -0.057 0.000 1.089 70 T HN 0.600 nan 8.240 nan 0.000 0.552 71 N N 0.576 119.254 118.700 -0.037 0.000 2.378 71 N HA 0.133 4.874 4.740 0.001 0.000 0.243 71 N C -0.467 175.012 175.510 -0.052 0.000 1.137 71 N CA -0.438 52.629 53.050 0.028 0.000 0.862 71 N CB -0.669 37.905 38.487 0.145 0.000 1.116 71 N HN 0.270 nan 8.380 nan 0.000 0.499 72 c N 0.568 119.015 118.600 -0.255 0.000 2.365 72 c HA 0.586 5.157 4.570 0.001 0.000 0.349 72 c C -0.706 173.032 174.090 -0.586 0.000 1.191 72 c CA -0.410 55.770 56.329 -0.248 0.000 2.114 72 c CB -0.139 42.272 42.510 -0.165 0.000 2.367 72 c HN 0.418 nan 8.230 nan 0.000 0.530 73 Y N 0.818 121.050 120.300 -0.114 0.000 2.457 73 Y HA 0.475 5.025 4.550 0.000 0.000 0.343 73 Y C -0.010 175.808 175.900 -0.136 0.000 0.994 73 Y CA -0.456 57.573 58.100 -0.119 0.000 1.031 73 Y CB 1.158 39.536 38.460 -0.137 0.000 1.246 73 Y HN 0.599 nan 8.280 nan 0.000 0.449 74 Q N 2.102 121.896 119.800 -0.011 0.000 2.271 74 Q HA 0.487 4.827 4.340 0.001 0.000 0.258 74 Q C -0.514 175.473 176.000 -0.022 0.000 0.936 74 Q CA -0.827 54.958 55.803 -0.029 0.000 0.909 74 Q CB 1.245 29.954 28.738 -0.048 0.000 1.253 74 Q HN 0.820 nan 8.270 nan 0.000 0.440 75 S N 3.146 118.865 115.700 0.031 0.000 2.562 75 S HA 0.042 4.512 4.470 0.001 0.000 0.281 75 S C 0.555 175.270 174.600 0.192 0.000 1.333 75 S CA -0.406 57.818 58.200 0.040 0.000 1.052 75 S CB 0.370 63.617 63.200 0.078 0.000 0.884 75 S HN 0.654 nan 8.310 nan 0.000 0.506 76 Y N 2.403 122.791 120.300 0.147 0.000 2.165 76 Y HA -0.022 4.529 4.550 0.002 0.000 0.286 76 Y C 1.928 177.956 175.900 0.214 0.000 1.155 76 Y CA 0.951 59.139 58.100 0.147 0.000 1.164 76 Y CB -0.932 37.580 38.460 0.087 0.000 0.978 76 Y HN 0.928 nan 8.280 nan 0.000 0.513 77 S N -1.213 114.658 115.700 0.284 0.000 2.689 77 S HA 0.520 4.990 4.470 0.001 0.000 0.306 77 S C 0.027 174.499 174.600 -0.213 0.000 1.104 77 S CA -0.441 57.808 58.200 0.082 0.000 0.973 77 S CB 1.760 65.005 63.200 0.075 0.000 1.121 77 S HN 0.231 nan 8.310 nan 0.000 0.523 78 T N -0.304 114.023 114.554 -0.378 0.000 2.868 78 T HA 0.585 4.935 4.350 0.001 0.000 0.292 78 T C -0.002 174.616 174.700 -0.137 0.000 1.028 78 T CA -0.550 61.305 62.100 -0.408 0.000 1.059 78 T CB -0.052 68.624 68.868 -0.320 0.000 0.991 78 T HN 0.690 nan 8.240 nan 0.000 0.531 79 M N 1.341 120.902 119.600 -0.066 0.000 2.619 79 M HA 0.403 4.884 4.480 0.001 0.000 0.297 79 M C 0.018 176.344 176.300 0.043 0.000 1.229 79 M CA -0.971 54.337 55.300 0.014 0.000 0.860 79 M CB 2.598 35.231 32.600 0.056 0.000 1.741 79 M HN 0.731 nan 8.290 nan 0.000 0.462 80 S N 2.783 118.527 115.700 0.075 0.000 2.448 80 S HA 0.607 5.077 4.470 0.001 0.000 0.279 80 S C -0.666 174.056 174.600 0.204 0.000 1.195 80 S CA -0.645 57.617 58.200 0.105 0.000 1.051 80 S CB -0.347 62.904 63.200 0.086 0.000 0.948 80 S HN 0.554 nan 8.310 nan 0.000 0.493 81 I N 1.852 122.526 120.570 0.174 0.000 3.145 81 I HA 0.753 4.923 4.170 0.001 0.000 0.313 81 I C -1.006 175.207 176.117 0.160 0.000 1.122 81 I CA -0.813 60.588 61.300 0.169 0.000 0.987 81 I CB 2.468 40.529 38.000 0.103 0.000 1.236 81 I HN 0.355 nan 8.210 nan 0.000 0.453 82 T N 1.512 116.146 114.554 0.133 0.000 2.890 82 T HA 0.351 4.701 4.350 0.001 0.000 0.295 82 T C -1.135 173.638 174.700 0.121 0.000 0.993 82 T CA -0.428 61.753 62.100 0.136 0.000 0.979 82 T CB 1.063 70.017 68.868 0.145 0.000 0.967 82 T HN 0.509 nan 8.240 nan 0.000 0.441 83 D N 1.872 122.324 120.400 0.087 0.000 2.225 83 D HA 0.387 5.027 4.640 0.001 0.000 0.248 83 D C -0.485 175.881 176.300 0.109 0.000 1.096 83 D CA -0.124 53.911 54.000 0.058 0.000 0.863 83 D CB 1.351 42.181 40.800 0.051 0.000 1.156 83 D HN 0.507 nan 8.370 nan 0.000 0.450 84 c N 2.715 121.369 118.600 0.091 0.000 2.369 84 c HA 0.593 5.163 4.570 0.001 0.000 0.322 84 c C 0.264 174.472 174.090 0.197 0.000 1.258 84 c CA -0.854 55.563 56.329 0.146 0.000 1.487 84 c CB 0.702 43.249 42.510 0.062 0.000 2.165 84 c HN 0.617 nan 8.230 nan 0.000 0.483 85 R N 2.406 123.072 120.500 0.277 0.000 2.575 85 R HA 0.421 4.762 4.340 0.001 0.000 0.293 85 R C -0.537 175.881 176.300 0.197 0.000 0.983 85 R CA -0.263 55.977 56.100 0.233 0.000 0.887 85 R CB 1.013 31.384 30.300 0.118 0.000 1.184 85 R HN 0.845 nan 8.270 nan 0.000 0.445 86 E N 2.571 122.803 120.200 0.053 0.000 2.384 86 E HA 0.024 4.374 4.350 0.001 0.000 0.266 86 E C -0.410 176.102 176.600 -0.146 0.000 1.012 86 E CA 0.035 56.260 56.400 -0.292 0.000 0.901 86 E CB 0.773 30.300 29.700 -0.288 0.000 0.967 86 E HN 0.703 nan 8.360 nan 0.000 0.435 87 T N 0.848 115.298 114.554 -0.173 0.000 2.816 87 T HA 0.270 4.620 4.350 0.001 0.000 0.282 87 T C 1.254 175.909 174.700 -0.075 0.000 0.993 87 T CA -0.317 61.732 62.100 -0.085 0.000 0.994 87 T CB 1.490 70.316 68.868 -0.069 0.000 1.025 87 T HN 0.498 nan 8.240 nan 0.000 0.529 88 G N 0.292 109.067 108.800 -0.042 0.000 2.422 88 G HA2 -0.128 3.832 3.960 0.001 0.000 0.218 88 G HA3 -0.128 3.832 3.960 0.001 0.000 0.218 88 G C 1.635 176.516 174.900 -0.032 0.000 1.140 88 G CA 0.661 45.742 45.100 -0.031 0.000 0.775 88 G HN 0.836 nan 8.290 nan 0.000 0.545 89 S N 0.110 115.789 115.700 -0.035 0.000 2.436 89 S HA 0.107 4.578 4.470 0.001 0.000 0.228 89 S C 1.456 176.032 174.600 -0.040 0.000 1.014 89 S CA 0.410 58.592 58.200 -0.031 0.000 0.950 89 S CB -0.138 63.046 63.200 -0.026 0.000 0.784 89 S HN 0.267 nan 8.310 nan 0.000 0.504 90 S N 1.907 117.569 115.700 -0.064 0.000 2.563 90 S HA 0.190 4.660 4.470 0.001 0.000 0.294 90 S C -0.382 174.193 174.600 -0.042 0.000 1.279 90 S CA 0.030 58.182 58.200 -0.079 0.000 1.069 90 S CB -0.002 63.102 63.200 -0.161 0.000 0.828 90 S HN 0.448 nan 8.310 nan 0.000 0.497 91 K N 3.498 123.886 120.400 -0.020 0.000 2.581 91 K HA 0.164 4.484 4.320 0.001 0.000 0.249 91 K C -1.470 175.161 176.600 0.051 0.000 0.966 91 K CA -0.736 55.564 56.287 0.022 0.000 0.811 91 K CB 1.154 33.663 32.500 0.015 0.000 1.223 91 K HN 0.718 nan 8.250 nan 0.000 0.438 92 Y N 5.398 125.685 120.300 -0.021 0.000 2.811 92 Y HA 0.009 4.560 4.550 0.000 0.000 0.334 92 Y C -1.468 174.429 175.900 -0.005 0.000 1.247 92 Y CA -0.493 57.602 58.100 -0.008 0.000 1.526 92 Y CB 0.769 39.228 38.460 -0.001 0.000 1.284 92 Y HN 0.501 nan 8.280 nan 0.000 0.586 93 P HA 0.127 nan 4.420 nan 0.000 0.261 93 P C -1.198 175.904 177.300 -0.329 0.000 1.352 93 P CA 0.207 62.703 63.100 -1.006 0.000 0.891 93 P CB -0.020 31.026 31.700 -1.090 0.000 1.383 94 N N 0.340 118.934 118.700 -0.176 0.000 2.719 94 N HA 0.165 4.906 4.740 0.001 0.000 0.243 94 N C -0.489 174.995 175.510 -0.043 0.000 1.104 94 N CA -0.354 52.644 53.050 -0.088 0.000 0.981 94 N CB -0.005 38.440 38.487 -0.070 0.000 1.290 94 N HN 0.082 nan 8.380 nan 0.000 0.513 95 c N 1.867 120.466 118.600 -0.001 0.000 2.435 95 c HA 0.756 5.326 4.570 0.001 0.000 0.375 95 c C 0.798 174.872 174.090 -0.028 0.000 1.281 95 c CA -0.760 55.569 56.329 0.001 0.000 1.963 95 c CB -0.715 41.887 42.510 0.153 0.000 2.490 95 c HN 0.631 nan 8.230 nan 0.000 0.557 96 A N 2.946 125.619 122.820 -0.246 0.000 2.449 96 A HA 0.865 5.185 4.320 0.001 0.000 0.302 96 A C -1.554 175.752 177.584 -0.464 0.000 1.048 96 A CA -0.386 51.547 52.037 -0.173 0.000 0.708 96 A CB 0.837 19.782 19.000 -0.091 0.000 1.274 96 A HN 0.784 nan 8.150 nan 0.000 0.410 97 Y N 0.261 120.582 120.300 0.034 0.000 2.545 97 Y HA 0.610 5.161 4.550 0.000 0.000 0.348 97 Y C 0.147 176.076 175.900 0.050 0.000 1.002 97 Y CA -0.807 57.320 58.100 0.045 0.000 1.039 97 Y CB 2.232 40.727 38.460 0.059 0.000 1.271 97 Y HN 0.717 nan 8.280 nan 0.000 0.467 98 K N 0.712 121.238 120.400 0.209 0.000 2.183 98 K HA 0.528 4.849 4.320 0.001 0.000 0.274 98 K C -1.055 175.647 176.600 0.171 0.000 1.009 98 K CA -0.223 56.151 56.287 0.145 0.000 0.888 98 K CB 0.963 33.521 32.500 0.096 0.000 1.078 98 K HN 0.666 nan 8.250 nan 0.000 0.459 99 T N 3.437 118.079 114.554 0.147 0.000 2.767 99 T HA 0.306 4.656 4.350 0.001 0.000 0.284 99 T C -0.937 173.822 174.700 0.098 0.000 0.973 99 T CA -0.431 61.758 62.100 0.148 0.000 0.996 99 T CB 1.218 70.184 68.868 0.163 0.000 0.927 99 T HN 0.605 nan 8.240 nan 0.000 0.456 100 T N 3.777 118.384 114.554 0.088 0.000 2.930 100 T HA 0.326 4.677 4.350 0.001 0.000 0.313 100 T C -0.476 174.250 174.700 0.043 0.000 1.019 100 T CA -0.705 61.430 62.100 0.057 0.000 1.004 100 T CB 1.444 70.347 68.868 0.059 0.000 0.987 100 T HN 0.455 nan 8.240 nan 0.000 0.456 101 Q N 2.555 122.362 119.800 0.012 0.000 2.259 101 Q HA 0.780 5.120 4.340 0.001 0.000 0.249 101 Q C -0.728 175.276 176.000 0.005 0.000 0.914 101 Q CA -0.203 55.594 55.803 -0.011 0.000 0.904 101 Q CB 0.971 29.668 28.738 -0.068 0.000 1.213 101 Q HN 0.892 nan 8.270 nan 0.000 0.428 102 A N 3.589 126.420 122.820 0.018 0.000 2.511 102 A HA 0.577 4.897 4.320 0.001 0.000 0.293 102 A C -1.682 175.919 177.584 0.029 0.000 1.098 102 A CA -0.938 51.112 52.037 0.023 0.000 0.643 102 A CB 1.148 20.171 19.000 0.038 0.000 1.302 102 A HN 0.767 nan 8.150 nan 0.000 0.446 103 N N 1.292 120.005 118.700 0.021 0.000 2.569 103 N HA 0.438 5.178 4.740 0.001 0.000 0.254 103 N C -1.236 174.276 175.510 0.003 0.000 1.004 103 N CA -0.273 52.782 53.050 0.008 0.000 0.904 103 N CB 1.483 39.964 38.487 -0.009 0.000 1.165 103 N HN 0.548 nan 8.380 nan 0.000 0.513 104 K N 0.600 121.005 120.400 0.008 0.000 2.439 104 K HA 0.426 4.746 4.320 0.001 0.000 0.260 104 K C -0.667 175.919 176.600 -0.023 0.000 1.032 104 K CA -0.777 55.523 56.287 0.023 0.000 0.882 104 K CB 2.078 34.638 32.500 0.101 0.000 1.420 104 K HN 0.387 nan 8.250 nan 0.000 0.455 105 H N 1.124 120.231 119.070 0.061 0.000 2.511 105 H HA 0.304 4.860 4.556 0.000 0.000 0.346 105 H C 0.080 175.430 175.328 0.037 0.000 1.128 105 H CA -0.252 55.826 56.048 0.049 0.000 1.342 105 H CB 1.124 30.907 29.762 0.034 0.000 1.470 105 H HN 0.488 nan 8.280 nan 0.000 0.546 106 I N -0.202 120.441 120.570 0.122 0.000 2.750 106 I HA 0.534 4.705 4.170 0.001 0.000 0.308 106 I C -0.632 175.405 176.117 -0.132 0.000 1.016 106 I CA -0.990 60.302 61.300 -0.015 0.000 1.098 106 I CB 1.836 39.846 38.000 0.016 0.000 1.279 106 I HN 0.341 nan 8.210 nan 0.000 0.454 107 I N 5.501 125.864 120.570 -0.345 0.000 2.439 107 I HA 0.489 4.659 4.170 0.001 0.000 0.285 107 I C -0.486 175.391 176.117 -0.400 0.000 1.021 107 I CA -0.874 60.258 61.300 -0.280 0.000 1.091 107 I CB 1.874 39.750 38.000 -0.205 0.000 1.242 107 I HN 0.559 nan 8.210 nan 0.000 0.439 108 V N 2.460 122.237 119.914 -0.227 0.000 3.001 108 V HA 0.942 5.062 4.120 0.001 0.000 0.314 108 V C -0.132 175.920 176.094 -0.069 0.000 1.099 108 V CA -0.771 61.424 62.300 -0.175 0.000 0.989 108 V CB 1.808 33.536 31.823 -0.157 0.000 1.040 108 V HN 0.741 nan 8.190 nan 0.000 0.434 109 A N 1.342 124.147 122.820 -0.025 0.000 2.301 109 A HA 0.786 5.106 4.320 0.001 0.000 0.312 109 A C -0.142 177.384 177.584 -0.097 0.000 1.182 109 A CA -0.340 51.702 52.037 0.008 0.000 0.826 109 A CB 0.505 19.572 19.000 0.111 0.000 1.134 109 A HN 1.159 nan 8.150 nan 0.000 0.501 110 c N 1.040 119.554 118.600 -0.143 0.000 2.529 110 c HA 0.910 5.480 4.570 0.001 0.000 0.329 110 c C 0.202 174.032 174.090 -0.433 0.000 1.194 110 c CA -0.391 55.650 56.329 -0.480 0.000 1.779 110 c CB 1.174 43.074 42.510 -1.017 0.000 2.322 110 c HN 1.018 nan 8.230 nan 0.000 0.500 111 E N -0.352 119.599 120.200 -0.415 0.000 2.416 111 E HA 0.541 4.891 4.350 0.001 0.000 0.280 111 E C -0.248 176.395 176.600 0.072 0.000 1.055 111 E CA 0.286 56.670 56.400 -0.027 0.000 0.825 111 E CB 2.132 31.827 29.700 -0.008 0.000 1.312 111 E HN 1.376 nan 8.360 nan 0.000 0.452 112 G N 1.725 110.643 108.800 0.197 0.000 2.698 112 G HA2 -0.168 3.792 3.960 0.001 0.000 0.225 112 G HA3 -0.168 3.792 3.960 0.001 0.000 0.225 112 G C -1.031 173.958 174.900 0.147 0.000 1.345 112 G CA -0.180 44.996 45.100 0.127 0.000 0.871 112 G HN 0.544 nan 8.290 nan 0.000 0.540 113 N N 1.129 119.872 118.700 0.070 0.000 2.581 113 N HA 0.593 5.334 4.740 0.001 0.000 0.279 113 N C -1.755 173.771 175.510 0.026 0.000 1.124 113 N CA -0.911 52.168 53.050 0.047 0.000 0.833 113 N CB 1.069 39.568 38.487 0.021 0.000 1.338 113 N HN 0.744 nan 8.380 nan 0.000 0.533 114 P HA 0.170 nan 4.420 nan 0.000 0.274 114 P C -0.907 176.444 177.300 0.084 0.000 1.237 114 P CA -0.186 62.940 63.100 0.043 0.000 0.793 114 P CB 0.452 32.163 31.700 0.019 0.000 0.977 115 Y N 2.109 122.364 120.300 -0.074 0.000 2.624 115 Y HA 0.324 4.874 4.550 0.000 0.000 0.354 115 Y C 0.294 176.114 175.900 -0.133 0.000 1.051 115 Y CA -0.366 57.676 58.100 -0.097 0.000 1.377 115 Y CB -0.399 37.998 38.460 -0.106 0.000 1.168 115 Y HN 0.249 nan 8.280 nan 0.000 0.525 116 V N 4.043 123.809 119.914 -0.247 0.000 3.155 116 V HA 0.775 4.895 4.120 0.001 0.000 0.313 116 V C -2.880 172.942 176.094 -0.452 0.000 1.162 116 V CA -3.333 58.779 62.300 -0.314 0.000 1.048 116 V CB 1.947 33.653 31.823 -0.195 0.000 1.092 116 V HN 0.440 nan 8.190 nan 0.000 0.447 117 P HA 0.315 nan 4.420 nan 0.000 0.271 117 P C 0.392 177.263 177.300 -0.715 0.000 1.220 117 P CA 0.209 62.855 63.100 -0.758 0.000 0.768 117 P CB 1.106 32.030 31.700 -1.292 0.000 0.848 118 V N -0.565 119.076 119.914 -0.456 0.000 3.502 118 V HA 0.372 4.492 4.120 0.001 0.000 0.288 118 V C 0.140 175.997 176.094 -0.396 0.000 1.461 118 V CA 0.484 62.570 62.300 -0.357 0.000 1.029 118 V CB -0.568 31.036 31.823 -0.366 0.000 0.843 118 V HN 0.472 nan 8.190 nan 0.000 0.438 119 H N -0.402 118.775 119.070 0.177 0.000 3.046 119 H HA 0.485 5.041 4.556 0.000 0.000 0.361 119 H C -2.006 173.510 175.328 0.314 0.000 1.235 119 H CA -0.792 55.429 56.048 0.287 0.000 1.146 119 H CB 2.405 32.246 29.762 0.132 0.000 1.859 119 H HN 0.205 nan 8.280 nan 0.000 0.548 120 F N 2.045 122.148 119.950 0.254 0.000 2.308 120 F HA 0.135 4.662 4.527 0.000 0.000 0.370 120 F C 0.978 176.779 175.800 0.002 0.000 1.100 120 F CA -0.385 57.614 58.000 -0.003 0.000 1.108 120 F CB 0.555 39.215 39.000 -0.568 0.000 1.293 120 F HN 0.555 nan 8.300 nan 0.000 0.478 121 D N 3.454 123.760 120.400 -0.156 0.000 2.120 121 D HA 0.310 4.950 4.640 0.001 0.000 0.202 121 D C 0.120 176.404 176.300 -0.028 0.000 0.972 121 D CA 1.467 55.425 54.000 -0.070 0.000 0.837 121 D CB 0.393 41.131 40.800 -0.104 0.000 0.989 121 D HN 0.588 nan 8.370 nan 0.000 0.469 122 A N -1.409 121.314 122.820 -0.162 0.000 2.415 122 A HA 0.532 4.853 4.320 0.001 0.000 0.294 122 A C -1.323 176.263 177.584 0.004 0.000 1.019 122 A CA -0.219 51.841 52.037 0.038 0.000 0.603 122 A CB 0.415 19.417 19.000 0.003 0.000 1.382 122 A HN 0.205 nan 8.150 nan 0.000 0.483 123 S N -0.698 115.092 115.700 0.150 0.000 2.566 123 S HA 0.902 5.372 4.470 0.001 0.000 0.298 123 S C -0.460 174.204 174.600 0.107 0.000 1.083 123 S CA -0.105 58.188 58.200 0.156 0.000 0.978 123 S CB 1.402 64.753 63.200 0.251 0.000 1.073 123 S HN 1.886 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.987 119.914 0.122 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.364 62.300 0.107 0.000 1.235 124 V CB 0.000 31.852 31.823 0.049 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556