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 3rn3_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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.625 121.833 120.200 0.013 0.000 2.502 2 E HA -0.011 4.340 4.350 0.001 0.000 0.261 2 E C -0.168 176.442 176.600 0.015 0.000 0.974 2 E CA 0.520 56.929 56.400 0.014 0.000 0.936 2 E CB 0.529 30.237 29.700 0.014 0.000 0.926 2 E HN 0.550 nan 8.360 nan 0.000 0.459 3 T N 1.171 115.733 114.554 0.014 0.000 2.788 3 T HA 0.368 4.719 4.350 0.001 0.000 0.287 3 T C 1.148 175.853 174.700 0.009 0.000 1.007 3 T CA -0.251 61.855 62.100 0.011 0.000 1.005 3 T CB 1.559 70.432 68.868 0.007 0.000 1.012 3 T HN 0.494 nan 8.240 nan 0.000 0.530 4 A N 0.859 123.675 122.820 -0.008 0.000 1.969 4 A HA 0.239 4.560 4.320 0.001 0.000 0.218 4 A C 2.579 180.147 177.584 -0.027 0.000 1.169 4 A CA 1.549 53.560 52.037 -0.042 0.000 0.635 4 A CB -1.433 17.511 19.000 -0.094 0.000 0.810 4 A HN 1.185 nan 8.150 nan 0.000 0.445 5 A N -0.254 122.555 122.820 -0.019 0.000 1.897 5 A HA 0.275 4.596 4.320 0.001 0.000 0.215 5 A C 2.455 180.087 177.584 0.081 0.000 1.181 5 A CA 1.710 53.750 52.037 0.005 0.000 0.620 5 A CB -0.853 18.132 19.000 -0.025 0.000 0.821 5 A HN 0.949 nan 8.150 nan 0.000 0.443 6 A N -0.081 122.770 122.820 0.052 0.000 1.930 6 A HA -0.117 4.204 4.320 0.001 0.000 0.217 6 A C 2.116 179.736 177.584 0.059 0.000 1.175 6 A CA 1.850 53.920 52.037 0.055 0.000 0.627 6 A CB -0.410 18.609 19.000 0.031 0.000 0.815 6 A HN 0.541 nan 8.150 nan 0.000 0.443 7 K N -1.382 119.049 120.400 0.052 0.000 2.057 7 K HA -0.163 4.157 4.320 0.001 0.000 0.207 7 K C 1.806 178.436 176.600 0.049 0.000 1.049 7 K CA 1.638 57.944 56.287 0.032 0.000 0.931 7 K CB -0.343 32.177 32.500 0.033 0.000 0.714 7 K HN 0.391 nan 8.250 nan 0.000 0.440 8 F N 2.341 122.286 119.950 -0.007 0.000 2.134 8 F HA -0.162 4.366 4.527 0.001 0.000 0.299 8 F C 1.825 177.664 175.800 0.066 0.000 1.097 8 F CA 1.752 59.806 58.000 0.089 0.000 1.264 8 F CB -0.017 39.020 39.000 0.063 0.000 1.001 8 F HN 0.141 nan 8.300 nan 0.000 0.479 9 E N -0.103 120.224 120.200 0.211 0.000 2.085 9 E HA -0.286 4.065 4.350 0.001 0.000 0.194 9 E C 2.312 178.896 176.600 -0.026 0.000 0.994 9 E CA 1.375 57.835 56.400 0.100 0.000 0.801 9 E CB -0.318 29.454 29.700 0.120 0.000 0.743 9 E HN 0.419 nan 8.360 nan 0.000 0.453 10 R N 0.869 121.344 120.500 -0.042 0.000 2.090 10 R HA -0.121 4.219 4.340 0.001 0.000 0.228 10 R C 2.143 178.363 176.300 -0.134 0.000 1.110 10 R CA 1.300 57.365 56.100 -0.057 0.000 0.973 10 R CB 0.134 30.407 30.300 -0.045 0.000 0.869 10 R HN 0.173 nan 8.270 nan 0.000 0.440 11 Q N -1.463 118.144 119.800 -0.322 0.000 2.269 11 Q HA -0.055 4.285 4.340 0.001 0.000 0.201 11 Q C 0.818 176.206 176.000 -1.019 0.000 0.946 11 Q CA 0.778 56.184 55.803 -0.661 0.000 0.877 11 Q CB 0.526 28.718 28.738 -0.911 0.000 0.963 11 Q HN 0.557 nan 8.270 nan 0.000 0.472 12 H N -2.108 116.642 119.070 -0.534 0.000 3.360 12 H HA 0.264 4.821 4.556 0.002 0.000 0.262 12 H C 0.024 175.174 175.328 -0.296 0.000 1.149 12 H CA 0.032 55.678 56.048 -0.670 0.000 1.181 12 H CB 1.003 30.140 29.762 -1.041 0.000 1.564 12 H HN 0.075 nan 8.280 nan 0.000 0.565 13 M N 1.115 120.696 119.600 -0.032 0.000 2.336 13 M HA 0.239 4.719 4.480 0.001 0.000 0.342 13 M C -0.594 175.764 176.300 0.096 0.000 1.128 13 M CA -0.366 54.966 55.300 0.054 0.000 1.016 13 M CB 2.000 34.645 32.600 0.075 0.000 1.665 13 M HN -0.054 nan 8.290 nan 0.000 0.445 14 D N 0.947 121.370 120.400 0.037 0.000 2.429 14 D HA 0.318 4.958 4.640 0.001 0.000 0.255 14 D C 0.017 176.370 176.300 0.088 0.000 1.257 14 D CA -0.010 54.008 54.000 0.030 0.000 0.890 14 D CB 0.816 41.602 40.800 -0.024 0.000 1.267 14 D HN 0.431 nan 8.370 nan 0.000 0.521 15 S N -0.009 115.741 115.700 0.084 0.000 2.515 15 S HA -0.094 4.376 4.470 0.001 0.000 0.231 15 S C 1.834 176.490 174.600 0.093 0.000 0.987 15 S CA 0.817 59.073 58.200 0.093 0.000 0.936 15 S CB 0.109 63.351 63.200 0.070 0.000 0.766 15 S HN 0.553 nan 8.310 nan 0.000 0.528 16 S N 1.232 116.987 115.700 0.091 0.000 2.558 16 S HA 0.043 4.513 4.470 0.001 0.000 0.217 16 S C 0.790 175.438 174.600 0.080 0.000 0.975 16 S CA 0.335 58.576 58.200 0.069 0.000 0.912 16 S CB -0.234 62.993 63.200 0.045 0.000 0.776 16 S HN 0.503 nan 8.310 nan 0.000 0.526 17 T N -2.565 112.071 114.554 0.137 0.000 2.903 17 T HA 0.587 4.937 4.350 0.001 0.000 0.299 17 T C 0.368 175.086 174.700 0.030 0.000 1.093 17 T CA -0.218 61.928 62.100 0.078 0.000 1.002 17 T CB 1.572 70.489 68.868 0.082 0.000 1.127 17 T HN -0.076 nan 8.240 nan 0.000 0.488 18 S N 0.393 116.020 115.700 -0.121 0.000 2.478 18 S HA 0.599 5.069 4.470 0.001 0.000 0.222 18 S C 0.598 174.965 174.600 -0.387 0.000 1.008 18 S CA 0.476 58.587 58.200 -0.149 0.000 0.928 18 S CB -0.604 62.544 63.200 -0.087 0.000 0.781 18 S HN 1.332 nan 8.310 nan 0.000 0.518 19 A N -0.078 122.351 122.820 -0.651 0.000 2.567 19 A HA 0.716 5.037 4.320 0.001 0.000 0.291 19 A C -0.792 176.298 177.584 -0.823 0.000 1.048 19 A CA -0.308 51.200 52.037 -0.882 0.000 0.661 19 A CB 0.111 18.870 19.000 -0.402 0.000 1.288 19 A HN 0.668 nan 8.150 nan 0.000 0.424 20 A N 0.384 122.739 122.820 -0.774 0.000 2.477 20 A HA 0.517 4.838 4.320 0.001 0.000 0.246 20 A C 1.109 178.512 177.584 -0.302 0.000 1.078 20 A CA 0.509 52.108 52.037 -0.730 0.000 0.770 20 A CB -0.234 18.393 19.000 -0.621 0.000 1.011 20 A HN 1.853 nan 8.150 nan 0.000 0.494 21 S N 0.556 116.177 115.700 -0.131 0.000 2.517 21 S HA 0.307 4.777 4.470 0.001 0.000 0.214 21 S C 0.608 175.198 174.600 -0.017 0.000 0.991 21 S CA 0.356 58.519 58.200 -0.061 0.000 0.906 21 S CB -0.369 62.817 63.200 -0.022 0.000 0.789 21 S HN 1.694 nan 8.310 nan 0.000 0.513 22 S N 0.604 116.317 115.700 0.022 0.000 2.611 22 S HA 0.457 4.927 4.470 0.001 0.000 0.268 22 S C 0.684 175.323 174.600 0.064 0.000 1.156 22 S CA -0.058 58.163 58.200 0.034 0.000 0.817 22 S CB 0.929 64.151 63.200 0.037 0.000 1.122 22 S HN 0.266 nan 8.310 nan 0.000 0.466 23 S N 0.896 116.627 115.700 0.052 0.000 2.440 23 S HA -0.131 4.340 4.470 0.001 0.000 0.238 23 S C 1.140 175.794 174.600 0.090 0.000 1.010 23 S CA 1.203 59.443 58.200 0.066 0.000 0.972 23 S CB -0.888 62.340 63.200 0.047 0.000 0.774 23 S HN 0.699 nan 8.310 nan 0.000 0.501 24 N N 0.148 118.896 118.700 0.080 0.000 2.515 24 N HA 0.030 4.771 4.740 0.001 0.000 0.185 24 N C 1.082 176.636 175.510 0.072 0.000 1.109 24 N CA 0.410 53.499 53.050 0.066 0.000 0.903 24 N CB -0.248 38.258 38.487 0.033 0.000 0.969 24 N HN 0.629 nan 8.380 nan 0.000 0.450 25 Y N 1.266 121.556 120.300 -0.016 0.000 2.097 25 Y HA -0.324 4.227 4.550 0.002 0.000 0.282 25 Y C 2.521 178.377 175.900 -0.072 0.000 1.152 25 Y CA 1.677 59.745 58.100 -0.053 0.000 1.136 25 Y CB -0.477 37.958 38.460 -0.043 0.000 0.975 25 Y HN 0.060 nan 8.280 nan 0.000 0.498 26 c N 0.689 119.366 118.600 0.129 0.000 2.432 26 c HA -0.196 4.375 4.570 0.001 0.000 0.277 26 c C 2.480 176.521 174.090 -0.082 0.000 1.249 26 c CA 1.540 57.878 56.329 0.015 0.000 1.725 26 c CB -1.676 40.928 42.510 0.156 0.000 2.028 26 c HN 0.667 nan 8.230 nan 0.000 0.477 27 N N 0.167 118.899 118.700 0.053 0.000 2.061 27 N HA -0.248 4.493 4.740 0.001 0.000 0.193 27 N C 1.824 177.306 175.510 -0.047 0.000 1.030 27 N CA 1.449 54.549 53.050 0.085 0.000 0.856 27 N CB -0.210 38.329 38.487 0.087 0.000 1.023 27 N HN 0.581 nan 8.380 nan 0.000 0.424 28 Q N -0.139 119.581 119.800 -0.132 0.000 2.083 28 Q HA 0.045 4.386 4.340 0.001 0.000 0.198 28 Q C 2.012 177.845 176.000 -0.278 0.000 0.969 28 Q CA 1.154 56.847 55.803 -0.183 0.000 0.838 28 Q CB 0.163 28.777 28.738 -0.206 0.000 0.900 28 Q HN 0.329 nan 8.270 nan 0.000 0.436 29 M N -0.845 118.472 119.600 -0.472 0.000 2.236 29 M HA -0.048 4.432 4.480 0.001 0.000 0.266 29 M C 1.880 178.013 176.300 -0.279 0.000 1.070 29 M CA 1.108 56.058 55.300 -0.584 0.000 1.137 29 M CB -0.491 31.356 32.600 -1.256 0.000 1.378 29 M HN 0.325 nan 8.290 nan 0.000 0.426 30 M N 0.035 119.518 119.600 -0.196 0.000 2.117 30 M HA -0.193 4.288 4.480 0.001 0.000 0.262 30 M C 2.118 178.378 176.300 -0.067 0.000 1.065 30 M CA 1.586 56.815 55.300 -0.120 0.000 1.114 30 M CB -1.232 31.149 32.600 -0.364 0.000 1.361 30 M HN 0.200 nan 8.290 nan 0.000 0.408 31 K N 0.726 121.086 120.400 -0.067 0.000 2.007 31 K HA -0.094 4.226 4.320 0.001 0.000 0.206 31 K C 2.111 178.679 176.600 -0.053 0.000 1.047 31 K CA 1.898 58.164 56.287 -0.035 0.000 0.937 31 K CB -0.127 32.355 32.500 -0.031 0.000 0.718 31 K HN 0.314 nan 8.250 nan 0.000 0.438 32 S N 0.170 115.816 115.700 -0.090 0.000 2.419 32 S HA -0.066 4.404 4.470 0.001 0.000 0.233 32 S C 1.615 176.174 174.600 -0.068 0.000 1.016 32 S CA 0.519 58.667 58.200 -0.087 0.000 0.974 32 S CB -0.241 62.887 63.200 -0.120 0.000 0.786 32 S HN 0.233 nan 8.310 nan 0.000 0.492 33 R N 1.580 122.043 120.500 -0.062 0.000 2.320 33 R HA 0.258 4.598 4.340 0.001 0.000 0.211 33 R C 0.306 176.591 176.300 -0.025 0.000 0.931 33 R CA 0.082 56.163 56.100 -0.031 0.000 1.071 33 R CB -1.198 29.112 30.300 0.017 0.000 1.025 33 R HN 0.592 nan 8.270 nan 0.000 0.495 34 N N 0.659 119.346 118.700 -0.021 0.000 2.776 34 N HA -0.175 4.566 4.740 0.001 0.000 0.250 34 N C 0.276 175.786 175.510 0.000 0.000 1.112 34 N CA 0.276 53.323 53.050 -0.005 0.000 0.733 34 N CB -0.880 37.603 38.487 -0.006 0.000 1.097 34 N HN 0.230 nan 8.380 nan 0.000 0.558 35 L N -0.174 121.044 121.223 -0.008 0.000 2.591 35 L HA 0.049 4.390 4.340 0.001 0.000 0.228 35 L C 1.774 178.672 176.870 0.047 0.000 1.133 35 L CA 1.320 56.152 54.840 -0.012 0.000 0.880 35 L CB 0.030 42.048 42.059 -0.068 0.000 1.033 35 L HN 0.242 nan 8.230 nan 0.000 0.450 36 T N -5.419 109.181 114.554 0.078 0.000 3.215 36 T HA 0.129 4.480 4.350 0.001 0.000 0.271 36 T C 1.384 176.208 174.700 0.207 0.000 1.012 36 T CA -0.470 61.728 62.100 0.164 0.000 0.899 36 T CB 0.300 69.268 68.868 0.167 0.000 1.089 36 T HN -0.003 nan 8.240 nan 0.000 0.552 37 K N 1.653 122.138 120.400 0.142 0.000 1.985 37 K HA -0.093 4.228 4.320 0.001 0.000 0.210 37 K C 1.120 177.845 176.600 0.208 0.000 1.047 37 K CA 1.740 58.112 56.287 0.143 0.000 0.932 37 K CB -0.082 32.462 32.500 0.073 0.000 0.716 37 K HN 0.369 nan 8.250 nan 0.000 0.439 38 D N -0.036 120.430 120.400 0.111 0.000 2.355 38 D HA -0.000 4.640 4.640 0.001 0.000 0.206 38 D C 0.328 176.489 176.300 -0.232 0.000 1.010 38 D CA 0.387 54.383 54.000 -0.006 0.000 0.875 38 D CB 0.561 41.342 40.800 -0.031 0.000 0.966 38 D HN 0.257 nan 8.370 nan 0.000 0.512 39 R N -1.564 118.876 120.500 -0.101 0.000 2.774 39 R HA 0.330 4.670 4.340 0.001 0.000 0.279 39 R C -1.667 174.712 176.300 0.131 0.000 1.022 39 R CA -0.683 55.309 56.100 -0.179 0.000 0.855 39 R CB 0.228 30.429 30.300 -0.165 0.000 1.279 39 R HN -0.219 nan 8.270 nan 0.000 0.485 40 c N 2.233 120.933 118.600 0.167 0.000 2.416 40 c HA 0.330 4.900 4.570 0.001 0.000 0.355 40 c C 0.153 174.347 174.090 0.174 0.000 1.211 40 c CA -0.383 56.078 56.329 0.220 0.000 1.699 40 c CB -0.607 41.993 42.510 0.151 0.000 2.310 40 c HN 0.521 nan 8.230 nan 0.000 0.539 41 K N 4.286 124.802 120.400 0.194 0.000 2.447 41 K HA 0.041 4.361 4.320 0.001 0.000 0.281 41 K C -1.330 175.402 176.600 0.220 0.000 1.031 41 K CA -0.506 55.866 56.287 0.141 0.000 1.019 41 K CB 0.947 33.492 32.500 0.074 0.000 0.918 41 K HN 0.430 nan 8.250 nan 0.000 0.476 42 P HA -0.067 nan 4.420 nan 0.000 0.217 42 P C -0.070 177.349 177.300 0.198 0.000 1.151 42 P CA 0.659 63.848 63.100 0.148 0.000 0.828 42 P CB 0.378 32.124 31.700 0.077 0.000 0.788 43 V N -1.075 118.922 119.914 0.138 0.000 3.049 43 V HA 0.562 4.682 4.120 0.001 0.000 0.309 43 V C -0.845 175.250 176.094 0.002 0.000 1.148 43 V CA -0.628 61.730 62.300 0.096 0.000 0.990 43 V CB 2.246 34.110 31.823 0.068 0.000 1.039 43 V HN -0.021 nan 8.190 nan 0.000 0.430 44 N N 0.175 118.829 118.700 -0.077 0.000 2.636 44 N HA 0.595 5.336 4.740 0.001 0.000 0.261 44 N C -1.453 173.856 175.510 -0.336 0.000 1.195 44 N CA -0.259 52.648 53.050 -0.238 0.000 0.902 44 N CB 2.441 40.694 38.487 -0.389 0.000 1.627 44 N HN 0.678 nan 8.380 nan 0.000 0.491 45 T N 2.010 116.259 114.554 -0.509 0.000 2.841 45 T HA 0.547 4.898 4.350 0.001 0.000 0.283 45 T C -1.125 173.166 174.700 -0.683 0.000 1.000 45 T CA -0.220 61.544 62.100 -0.560 0.000 0.977 45 T CB 0.374 68.684 68.868 -0.930 0.000 0.979 45 T HN 0.257 nan 8.240 nan 0.000 0.446 46 F N 1.511 121.316 119.950 -0.241 0.000 2.450 46 F HA 0.622 5.149 4.527 -0.000 0.000 0.332 46 F C 0.045 175.636 175.800 -0.349 0.000 1.093 46 F CA -0.884 56.958 58.000 -0.263 0.000 1.003 46 F CB 1.495 40.387 39.000 -0.182 0.000 1.151 46 F HN 0.164 nan 8.300 nan 0.000 0.474 47 V N 3.212 123.054 119.914 -0.119 0.000 2.448 47 V HA 0.247 4.367 4.120 0.001 0.000 0.295 47 V C -0.296 175.708 176.094 -0.150 0.000 1.025 47 V CA -0.845 61.404 62.300 -0.086 0.000 0.859 47 V CB 1.278 33.147 31.823 0.077 0.000 0.988 47 V HN 0.637 nan 8.190 nan 0.000 0.431 48 H N 4.477 123.597 119.070 0.084 0.000 2.508 48 H HA 0.483 5.039 4.556 0.000 0.000 0.224 48 H C -0.311 175.047 175.328 0.049 0.000 1.723 48 H CA -0.171 55.909 56.048 0.053 0.000 1.251 48 H CB 0.396 30.160 29.762 0.002 0.000 1.627 48 H HN 0.643 nan 8.280 nan 0.000 0.543 49 E N 0.640 120.921 120.200 0.135 0.000 2.446 49 E HA 0.199 4.549 4.350 0.001 0.000 0.276 49 E C -0.144 176.511 176.600 0.092 0.000 0.969 49 E CA -0.831 55.633 56.400 0.106 0.000 0.800 49 E CB 1.815 31.574 29.700 0.100 0.000 1.341 49 E HN 0.352 nan 8.360 nan 0.000 0.460 50 S N 0.190 115.936 115.700 0.076 0.000 2.576 50 S HA 0.071 4.542 4.470 0.001 0.000 0.276 50 S C 1.105 175.749 174.600 0.074 0.000 1.339 50 S CA -0.565 57.675 58.200 0.067 0.000 1.039 50 S CB 0.688 63.919 63.200 0.052 0.000 0.902 50 S HN 0.506 nan 8.310 nan 0.000 0.516 51 L N 3.036 124.304 121.223 0.074 0.000 2.042 51 L HA 0.019 4.360 4.340 0.001 0.000 0.210 51 L C 2.669 179.574 176.870 0.058 0.000 1.076 51 L CA 2.419 57.309 54.840 0.084 0.000 0.749 51 L CB -1.776 40.327 42.059 0.075 0.000 0.893 51 L HN 0.984 nan 8.230 nan 0.000 0.432 52 A N -0.839 122.005 122.820 0.041 0.000 1.917 52 A HA -0.266 4.054 4.320 0.001 0.000 0.219 52 A C 1.993 179.591 177.584 0.024 0.000 1.182 52 A CA 2.124 54.177 52.037 0.025 0.000 0.633 52 A CB -0.864 18.151 19.000 0.024 0.000 0.819 52 A HN 0.539 nan 8.150 nan 0.000 0.448 53 D N -0.793 119.630 120.400 0.038 0.000 2.183 53 D HA -0.040 4.600 4.640 0.001 0.000 0.203 53 D C 1.957 178.279 176.300 0.035 0.000 0.969 53 D CA 1.117 55.141 54.000 0.039 0.000 0.842 53 D CB -0.179 40.652 40.800 0.052 0.000 0.957 53 D HN 0.244 nan 8.370 nan 0.000 0.484 54 V N 0.578 120.525 119.914 0.055 0.000 2.488 54 V HA -0.160 3.960 4.120 0.001 0.000 0.246 54 V C 2.313 178.397 176.094 -0.017 0.000 1.046 54 V CA 1.202 63.539 62.300 0.062 0.000 1.053 54 V CB -0.360 31.560 31.823 0.161 0.000 0.679 54 V HN 0.147 nan 8.190 nan 0.000 0.458 55 Q N 0.161 119.944 119.800 -0.028 0.000 2.170 55 Q HA -0.157 4.184 4.340 0.001 0.000 0.203 55 Q C 2.295 178.228 176.000 -0.111 0.000 0.976 55 Q CA 1.641 57.386 55.803 -0.098 0.000 0.858 55 Q CB -0.386 28.313 28.738 -0.065 0.000 0.907 55 Q HN 0.661 nan 8.270 nan 0.000 0.433 56 A N 0.299 123.079 122.820 -0.067 0.000 2.121 56 A HA -0.083 4.238 4.320 0.001 0.000 0.218 56 A C 2.148 179.663 177.584 -0.116 0.000 1.154 56 A CA 0.770 52.766 52.037 -0.069 0.000 0.679 56 A CB -0.307 18.681 19.000 -0.020 0.000 0.795 56 A HN 0.208 nan 8.150 nan 0.000 0.458 57 V N -1.132 118.705 119.914 -0.128 0.000 2.759 57 V HA -0.265 3.855 4.120 0.001 0.000 0.256 57 V C 2.192 178.122 176.094 -0.273 0.000 1.080 57 V CA 1.594 63.797 62.300 -0.161 0.000 1.101 57 V CB -1.124 30.635 31.823 -0.106 0.000 0.698 57 V HN 0.708 nan 8.190 nan 0.000 0.477 58 c N 0.788 119.164 118.600 -0.373 0.000 2.466 58 c HA -0.017 4.554 4.570 0.001 0.000 0.283 58 c C 2.298 175.925 174.090 -0.772 0.000 1.472 58 c CA 1.123 57.014 56.329 -0.731 0.000 1.765 58 c CB -1.564 40.589 42.510 -0.596 0.000 1.724 58 c HN 0.728 nan 8.230 nan 0.000 0.560 59 S N -1.798 113.671 115.700 -0.385 0.000 2.855 59 S HA 0.274 4.744 4.470 0.001 0.000 0.249 59 S C 0.069 174.607 174.600 -0.103 0.000 1.033 59 S CA -0.435 57.639 58.200 -0.211 0.000 1.038 59 S CB 0.065 63.209 63.200 -0.092 0.000 0.960 59 S HN 0.667 nan 8.310 nan 0.000 0.548 60 Q N 1.397 121.088 119.800 -0.182 0.000 3.042 60 Q HA 0.425 4.765 4.340 0.001 0.000 0.201 60 Q C -0.469 175.433 176.000 -0.162 0.000 1.156 60 Q CA -0.822 54.758 55.803 -0.371 0.000 0.440 60 Q CB 0.334 28.618 28.738 -0.757 0.000 5.406 60 Q HN 0.318 nan 8.270 nan 0.000 0.316 61 K N 2.055 122.277 120.400 -0.298 0.000 2.338 61 K HA 0.038 4.358 4.320 0.001 0.000 0.290 61 K C -0.597 176.005 176.600 0.003 0.000 1.069 61 K CA 0.102 56.373 56.287 -0.027 0.000 0.941 61 K CB 0.009 32.503 32.500 -0.009 0.000 1.023 61 K HN 0.364 nan 8.250 nan 0.000 0.477 62 N N 3.560 122.256 118.700 -0.007 0.000 2.497 62 N HA 0.126 4.866 4.740 0.001 0.000 0.268 62 N C -0.791 174.561 175.510 -0.263 0.000 1.171 62 N CA -0.461 52.371 53.050 -0.364 0.000 0.948 62 N CB 0.690 39.053 38.487 -0.206 0.000 1.069 62 N HN 0.327 nan 8.380 nan 0.000 0.460 63 V N 0.084 119.791 119.914 -0.344 0.000 3.159 63 V HA 0.790 4.910 4.120 0.001 0.000 0.308 63 V C -0.301 175.674 176.094 -0.199 0.000 1.190 63 V CA -1.235 60.943 62.300 -0.203 0.000 1.037 63 V CB 0.977 32.707 31.823 -0.155 0.000 1.060 63 V HN 0.704 nan 8.190 nan 0.000 0.437 64 A N 0.822 123.563 122.820 -0.131 0.000 2.388 64 A HA 0.601 4.921 4.320 0.001 0.000 0.257 64 A C 0.472 177.992 177.584 -0.106 0.000 1.095 64 A CA -0.105 51.865 52.037 -0.111 0.000 0.791 64 A CB -0.026 18.928 19.000 -0.076 0.000 1.029 64 A HN 1.229 nan 8.150 nan 0.000 0.489 65 c N 1.780 120.322 118.600 -0.097 0.000 2.649 65 c HA 0.202 4.773 4.570 0.001 0.000 0.377 65 c C 2.356 176.409 174.090 -0.061 0.000 1.321 65 c CA -0.102 56.178 56.329 -0.082 0.000 2.368 65 c CB 0.453 42.922 42.510 -0.068 0.000 2.597 65 c HN 1.049 nan 8.230 nan 0.000 0.678 66 K N 1.880 122.249 120.400 -0.052 0.000 2.209 66 K HA -0.176 4.144 4.320 0.001 0.000 0.204 66 K C 1.137 177.718 176.600 -0.032 0.000 1.048 66 K CA 2.198 58.464 56.287 -0.036 0.000 0.940 66 K CB -0.357 32.128 32.500 -0.024 0.000 0.729 66 K HN 0.817 nan 8.250 nan 0.000 0.451 67 N N 0.133 118.812 118.700 -0.035 0.000 2.383 67 N HA 0.008 4.748 4.740 0.001 0.000 0.192 67 N C 1.063 176.554 175.510 -0.031 0.000 1.141 67 N CA 0.995 54.026 53.050 -0.031 0.000 0.851 67 N CB 0.503 38.968 38.487 -0.036 0.000 0.976 67 N HN 0.492 nan 8.380 nan 0.000 0.465 68 G N -0.321 108.458 108.800 -0.036 0.000 2.232 68 G HA2 -0.274 3.686 3.960 0.001 0.000 0.226 68 G HA3 -0.274 3.686 3.960 0.001 0.000 0.226 68 G C -0.132 174.745 174.900 -0.037 0.000 0.996 68 G CA -0.017 45.063 45.100 -0.034 0.000 0.626 68 G HN 0.478 nan 8.290 nan 0.000 0.509 69 Q N 0.678 120.456 119.800 -0.037 0.000 2.428 69 Q HA 0.394 4.734 4.340 0.001 0.000 0.276 69 Q C 1.426 177.394 176.000 -0.053 0.000 1.059 69 Q CA 1.096 56.879 55.803 -0.033 0.000 0.923 69 Q CB 0.449 29.172 28.738 -0.025 0.000 1.283 69 Q HN 0.518 nan 8.270 nan 0.000 0.447 70 T N -2.287 112.237 114.554 -0.049 0.000 3.176 70 T HA 0.065 4.415 4.350 0.001 0.000 0.263 70 T C 0.332 174.971 174.700 -0.102 0.000 1.021 70 T CA -0.456 61.594 62.100 -0.083 0.000 0.905 70 T CB -0.115 68.715 68.868 -0.062 0.000 1.057 70 T HN 0.596 nan 8.240 nan 0.000 0.558 71 N N 0.477 119.143 118.700 -0.057 0.000 2.451 71 N HA 0.169 4.909 4.740 0.001 0.000 0.264 71 N C -0.508 174.943 175.510 -0.098 0.000 1.167 71 N CA -0.474 52.580 53.050 0.007 0.000 0.898 71 N CB -0.713 37.863 38.487 0.149 0.000 1.176 71 N HN 0.263 nan 8.380 nan 0.000 0.507 72 c N 0.601 119.017 118.600 -0.307 0.000 2.365 72 c HA 0.578 5.149 4.570 0.001 0.000 0.349 72 c C -0.681 172.997 174.090 -0.686 0.000 1.191 72 c CA -0.308 55.843 56.329 -0.298 0.000 2.114 72 c CB -0.237 42.151 42.510 -0.202 0.000 2.367 72 c HN 0.450 nan 8.230 nan 0.000 0.530 73 Y N 0.951 121.172 120.300 -0.130 0.000 2.457 73 Y HA 0.464 5.014 4.550 0.000 0.000 0.343 73 Y C -0.047 175.753 175.900 -0.167 0.000 0.994 73 Y CA -0.454 57.561 58.100 -0.143 0.000 1.031 73 Y CB 1.189 39.555 38.460 -0.156 0.000 1.246 73 Y HN 0.600 nan 8.280 nan 0.000 0.449 74 Q N 2.294 122.068 119.800 -0.043 0.000 2.293 74 Q HA 0.509 4.850 4.340 0.001 0.000 0.261 74 Q C -0.611 175.330 176.000 -0.100 0.000 0.960 74 Q CA -0.850 54.910 55.803 -0.072 0.000 0.882 74 Q CB 1.340 30.029 28.738 -0.081 0.000 1.275 74 Q HN 0.806 nan 8.270 nan 0.000 0.445 75 S N 3.032 118.720 115.700 -0.020 0.000 2.564 75 S HA 0.082 4.553 4.470 0.001 0.000 0.278 75 S C 0.367 175.046 174.600 0.132 0.000 1.333 75 S CA -0.374 57.823 58.200 -0.006 0.000 1.048 75 S CB 0.388 63.630 63.200 0.070 0.000 0.900 75 S HN 0.671 nan 8.310 nan 0.000 0.505 76 Y N 1.885 122.269 120.300 0.141 0.000 2.314 76 Y HA 0.139 4.690 4.550 0.001 0.000 0.293 76 Y C 1.706 177.750 175.900 0.240 0.000 1.129 76 Y CA 0.273 58.460 58.100 0.145 0.000 1.201 76 Y CB -0.492 38.020 38.460 0.087 0.000 0.999 76 Y HN 0.574 nan 8.280 nan 0.000 0.541 77 S N -0.587 115.306 115.700 0.322 0.000 2.651 77 S HA 0.383 4.853 4.470 0.001 0.000 0.291 77 S C 0.166 174.733 174.600 -0.055 0.000 1.141 77 S CA -0.742 57.552 58.200 0.155 0.000 1.027 77 S CB 1.068 64.331 63.200 0.105 0.000 1.043 77 S HN 0.297 nan 8.310 nan 0.000 0.530 78 T N 0.575 114.969 114.554 -0.268 0.000 2.868 78 T HA 0.628 4.979 4.350 0.001 0.000 0.292 78 T C -0.152 174.482 174.700 -0.110 0.000 1.028 78 T CA -0.543 61.330 62.100 -0.379 0.000 1.059 78 T CB 0.232 68.875 68.868 -0.376 0.000 0.991 78 T HN 0.473 nan 8.240 nan 0.000 0.531 79 M N 1.465 121.034 119.600 -0.052 0.000 2.644 79 M HA 0.407 4.887 4.480 0.001 0.000 0.304 79 M C -0.002 176.328 176.300 0.049 0.000 1.215 79 M CA -0.960 54.357 55.300 0.027 0.000 0.871 79 M CB 2.584 35.228 32.600 0.074 0.000 1.740 79 M HN 0.753 nan 8.290 nan 0.000 0.464 80 S N 3.150 118.898 115.700 0.080 0.000 2.474 80 S HA 0.654 5.125 4.470 0.001 0.000 0.276 80 S C -0.657 174.064 174.600 0.201 0.000 1.227 80 S CA -0.701 57.564 58.200 0.108 0.000 1.050 80 S CB -0.156 63.097 63.200 0.089 0.000 0.939 80 S HN 0.583 nan 8.310 nan 0.000 0.490 81 I N 1.670 122.343 120.570 0.170 0.000 3.042 81 I HA 0.713 4.884 4.170 0.001 0.000 0.310 81 I C -1.020 175.195 176.117 0.164 0.000 1.117 81 I CA -0.787 60.612 61.300 0.166 0.000 1.003 81 I CB 2.375 40.434 38.000 0.098 0.000 1.228 81 I HN 0.362 nan 8.210 nan 0.000 0.443 82 T N 1.959 116.596 114.554 0.139 0.000 2.840 82 T HA 0.349 4.699 4.350 0.001 0.000 0.287 82 T C -1.151 173.618 174.700 0.115 0.000 0.991 82 T CA -0.192 61.995 62.100 0.145 0.000 0.964 82 T CB 1.221 70.209 68.868 0.200 0.000 0.954 82 T HN 0.616 nan 8.240 nan 0.000 0.438 83 D N 1.342 121.793 120.400 0.085 0.000 2.177 83 D HA 0.501 5.141 4.640 0.001 0.000 0.247 83 D C -0.705 175.663 176.300 0.113 0.000 1.063 83 D CA -0.099 53.937 54.000 0.060 0.000 0.867 83 D CB 0.691 41.524 40.800 0.055 0.000 1.168 83 D HN 0.498 nan 8.370 nan 0.000 0.445 84 c N 3.445 122.103 118.600 0.098 0.000 2.301 84 c HA 0.597 5.168 4.570 0.001 0.000 0.323 84 c C -0.070 174.147 174.090 0.212 0.000 1.265 84 c CA -0.786 55.632 56.329 0.148 0.000 1.503 84 c CB 0.048 42.575 42.510 0.028 0.000 2.195 84 c HN 0.575 nan 8.230 nan 0.000 0.477 85 R N 2.121 122.789 120.500 0.280 0.000 2.621 85 R HA 0.365 4.705 4.340 0.001 0.000 0.292 85 R C -0.288 176.156 176.300 0.241 0.000 0.969 85 R CA -0.352 55.897 56.100 0.248 0.000 0.887 85 R CB 1.061 31.439 30.300 0.130 0.000 1.180 85 R HN 0.849 nan 8.270 nan 0.000 0.450 86 E N 1.972 122.241 120.200 0.115 0.000 2.452 86 E HA -0.024 4.326 4.350 0.001 0.000 0.261 86 E C -0.422 176.100 176.600 -0.131 0.000 0.987 86 E CA 0.384 56.642 56.400 -0.237 0.000 0.926 86 E CB 0.719 30.306 29.700 -0.188 0.000 0.934 86 E HN 0.648 nan 8.360 nan 0.000 0.452 87 T N 0.434 114.885 114.554 -0.173 0.000 2.912 87 T HA 0.362 4.713 4.350 0.001 0.000 0.280 87 T C 1.311 175.964 174.700 -0.078 0.000 0.989 87 T CA -0.363 61.688 62.100 -0.082 0.000 0.995 87 T CB 1.589 70.420 68.868 -0.062 0.000 1.077 87 T HN 0.450 nan 8.240 nan 0.000 0.531 88 G N 0.238 109.012 108.800 -0.043 0.000 2.462 88 G HA2 -0.127 3.833 3.960 0.001 0.000 0.220 88 G HA3 -0.127 3.833 3.960 0.001 0.000 0.220 88 G C 1.332 176.210 174.900 -0.037 0.000 1.121 88 G CA 0.682 45.763 45.100 -0.032 0.000 0.758 88 G HN 0.723 nan 8.290 nan 0.000 0.559 89 S N -0.267 115.407 115.700 -0.043 0.000 2.575 89 S HA 0.230 4.701 4.470 0.001 0.000 0.215 89 S C 1.094 175.661 174.600 -0.055 0.000 0.966 89 S CA -0.154 58.022 58.200 -0.040 0.000 0.911 89 S CB 0.352 63.533 63.200 -0.031 0.000 0.780 89 S HN 0.290 nan 8.310 nan 0.000 0.514 90 S N 2.665 118.314 115.700 -0.085 0.000 2.498 90 S HA 0.308 4.778 4.470 0.001 0.000 0.281 90 S C -0.333 174.232 174.600 -0.058 0.000 1.265 90 S CA -0.253 57.878 58.200 -0.115 0.000 1.071 90 S CB 0.140 63.210 63.200 -0.216 0.000 0.894 90 S HN 0.355 nan 8.310 nan 0.000 0.491 91 K N 4.979 125.361 120.400 -0.030 0.000 2.619 91 K HA 0.248 4.569 4.320 0.001 0.000 0.251 91 K C -1.429 175.196 176.600 0.041 0.000 0.987 91 K CA -0.673 55.625 56.287 0.018 0.000 0.844 91 K CB 0.314 32.819 32.500 0.008 0.000 1.237 91 K HN 0.567 nan 8.250 nan 0.000 0.447 92 Y N 6.121 126.408 120.300 -0.021 0.000 2.895 92 Y HA 0.049 4.599 4.550 -0.001 0.000 0.334 92 Y C -1.557 174.340 175.900 -0.004 0.000 1.261 92 Y CA -0.492 57.604 58.100 -0.007 0.000 1.560 92 Y CB 0.869 39.328 38.460 -0.001 0.000 1.253 92 Y HN 0.628 nan 8.280 nan 0.000 0.582 93 P HA 0.082 nan 4.420 nan 0.000 0.261 93 P C -0.989 176.082 177.300 -0.382 0.000 1.268 93 P CA 0.368 62.852 63.100 -1.027 0.000 0.833 93 P CB 0.123 31.224 31.700 -0.998 0.000 1.231 94 N N 0.158 118.736 118.700 -0.203 0.000 3.034 94 N HA 0.127 4.867 4.740 0.001 0.000 0.265 94 N C -0.378 175.096 175.510 -0.059 0.000 1.166 94 N CA -0.225 52.764 53.050 -0.103 0.000 1.081 94 N CB -0.473 37.969 38.487 -0.075 0.000 1.378 94 N HN 0.062 nan 8.380 nan 0.000 0.520 95 c N 1.587 120.174 118.600 -0.022 0.000 2.653 95 c HA 0.524 5.094 4.570 0.001 0.000 0.421 95 c C 1.033 175.075 174.090 -0.079 0.000 1.334 95 c CA -0.710 55.604 56.329 -0.024 0.000 1.885 95 c CB -1.231 41.380 42.510 0.168 0.000 2.645 95 c HN 0.617 nan 8.230 nan 0.000 0.601 96 A N 3.402 126.038 122.820 -0.307 0.000 2.356 96 A HA 0.842 5.162 4.320 0.001 0.000 0.310 96 A C -1.343 175.954 177.584 -0.478 0.000 1.075 96 A CA -0.362 51.547 52.037 -0.214 0.000 0.746 96 A CB 0.724 19.652 19.000 -0.120 0.000 1.221 96 A HN 0.806 nan 8.150 nan 0.000 0.443 97 Y N 0.395 120.714 120.300 0.032 0.000 2.576 97 Y HA 0.552 5.101 4.550 -0.001 0.000 0.346 97 Y C 0.180 176.109 175.900 0.049 0.000 1.018 97 Y CA -0.752 57.376 58.100 0.046 0.000 1.050 97 Y CB 2.193 40.691 38.460 0.064 0.000 1.280 97 Y HN 0.671 nan 8.280 nan 0.000 0.474 98 K N 1.101 121.625 120.400 0.207 0.000 2.183 98 K HA 0.455 4.775 4.320 0.001 0.000 0.274 98 K C -1.048 175.654 176.600 0.170 0.000 1.009 98 K CA -0.330 56.043 56.287 0.144 0.000 0.888 98 K CB 0.890 33.449 32.500 0.098 0.000 1.078 98 K HN 0.727 nan 8.250 nan 0.000 0.459 99 T N 2.970 117.612 114.554 0.147 0.000 2.771 99 T HA 0.225 4.575 4.350 0.001 0.000 0.291 99 T C -0.719 174.037 174.700 0.093 0.000 0.954 99 T CA -0.202 61.986 62.100 0.146 0.000 1.045 99 T CB 1.207 70.169 68.868 0.157 0.000 0.917 99 T HN 0.493 nan 8.240 nan 0.000 0.484 100 T N 3.781 118.387 114.554 0.085 0.000 2.841 100 T HA 0.413 4.764 4.350 0.001 0.000 0.285 100 T C -0.567 174.155 174.700 0.036 0.000 0.991 100 T CA -0.724 61.408 62.100 0.053 0.000 0.966 100 T CB 1.779 70.681 68.868 0.057 0.000 0.962 100 T HN 0.417 nan 8.240 nan 0.000 0.438 101 Q N 2.149 121.953 119.800 0.007 0.000 2.256 101 Q HA 0.793 5.133 4.340 0.001 0.000 0.257 101 Q C -1.076 174.927 176.000 0.006 0.000 0.936 101 Q CA -0.450 55.345 55.803 -0.014 0.000 0.903 101 Q CB 1.265 29.963 28.738 -0.067 0.000 1.263 101 Q HN 0.905 nan 8.270 nan 0.000 0.440 102 A N 3.693 126.526 122.820 0.021 0.000 2.602 102 A HA 0.681 5.001 4.320 0.001 0.000 0.290 102 A C -1.506 176.094 177.584 0.027 0.000 1.114 102 A CA -0.875 51.178 52.037 0.025 0.000 0.683 102 A CB 1.487 20.512 19.000 0.042 0.000 1.281 102 A HN 0.747 nan 8.150 nan 0.000 0.416 103 N N 1.220 119.929 118.700 0.015 0.000 2.569 103 N HA 0.432 5.173 4.740 0.001 0.000 0.254 103 N C -1.257 174.239 175.510 -0.023 0.000 1.004 103 N CA -0.150 52.899 53.050 -0.002 0.000 0.904 103 N CB 1.404 39.880 38.487 -0.018 0.000 1.165 103 N HN 0.580 nan 8.380 nan 0.000 0.513 104 K N 0.578 120.966 120.400 -0.022 0.000 2.495 104 K HA 0.415 4.736 4.320 0.001 0.000 0.268 104 K C -0.680 175.863 176.600 -0.095 0.000 1.008 104 K CA -0.800 55.466 56.287 -0.035 0.000 0.882 104 K CB 2.039 34.585 32.500 0.077 0.000 1.443 104 K HN 0.378 nan 8.250 nan 0.000 0.447 105 H N 1.167 120.274 119.070 0.063 0.000 2.629 105 H HA 0.262 4.818 4.556 0.001 0.000 0.357 105 H C 0.092 175.443 175.328 0.037 0.000 1.121 105 H CA -0.099 55.978 56.048 0.049 0.000 1.406 105 H CB 0.877 30.659 29.762 0.033 0.000 1.456 105 H HN 0.483 nan 8.280 nan 0.000 0.579 106 I N -0.280 120.364 120.570 0.123 0.000 2.648 106 I HA 0.524 4.694 4.170 0.001 0.000 0.304 106 I C -0.600 175.430 176.117 -0.145 0.000 1.009 106 I CA -0.946 60.348 61.300 -0.010 0.000 1.114 106 I CB 1.732 39.766 38.000 0.058 0.000 1.293 106 I HN 0.328 nan 8.210 nan 0.000 0.449 107 I N 5.584 125.933 120.570 -0.368 0.000 2.418 107 I HA 0.505 4.675 4.170 0.001 0.000 0.287 107 I C -0.430 175.425 176.117 -0.437 0.000 1.008 107 I CA -0.893 60.225 61.300 -0.304 0.000 1.104 107 I CB 1.949 39.814 38.000 -0.225 0.000 1.264 107 I HN 0.574 nan 8.210 nan 0.000 0.438 108 V N 2.673 122.433 119.914 -0.257 0.000 3.074 108 V HA 0.936 5.056 4.120 0.001 0.000 0.314 108 V C -0.185 175.846 176.094 -0.105 0.000 1.117 108 V CA -0.801 61.367 62.300 -0.219 0.000 1.014 108 V CB 1.775 33.464 31.823 -0.224 0.000 1.057 108 V HN 0.729 nan 8.190 nan 0.000 0.438 109 A N 1.038 123.808 122.820 -0.083 0.000 2.305 109 A HA 0.805 5.126 4.320 0.001 0.000 0.322 109 A C -0.197 177.305 177.584 -0.137 0.000 1.187 109 A CA -0.356 51.661 52.037 -0.034 0.000 0.825 109 A CB 0.609 19.638 19.000 0.049 0.000 1.164 109 A HN 1.156 nan 8.150 nan 0.000 0.498 110 c N 1.123 119.624 118.600 -0.165 0.000 2.614 110 c HA 0.882 5.453 4.570 0.001 0.000 0.320 110 c C 0.052 173.880 174.090 -0.438 0.000 1.200 110 c CA -0.502 55.510 56.329 -0.528 0.000 1.700 110 c CB 1.162 43.009 42.510 -1.104 0.000 2.275 110 c HN 0.969 nan 8.230 nan 0.000 0.492 111 E N -0.142 119.813 120.200 -0.408 0.000 2.430 111 E HA 0.582 4.933 4.350 0.001 0.000 0.279 111 E C -0.101 176.551 176.600 0.086 0.000 1.003 111 E CA -0.153 56.251 56.400 0.007 0.000 0.801 111 E CB 2.161 31.872 29.700 0.017 0.000 1.313 111 E HN 1.295 nan 8.360 nan 0.000 0.459 112 G N 1.767 110.698 108.800 0.218 0.000 2.632 112 G HA2 -0.236 3.725 3.960 0.001 0.000 0.224 112 G HA3 -0.236 3.725 3.960 0.001 0.000 0.224 112 G C -0.748 174.251 174.900 0.164 0.000 1.341 112 G CA -0.134 45.051 45.100 0.140 0.000 0.880 112 G HN 0.580 nan 8.290 nan 0.000 0.566 113 N N 0.994 119.742 118.700 0.080 0.000 2.571 113 N HA 0.390 5.131 4.740 0.001 0.000 0.286 113 N C -2.257 173.272 175.510 0.031 0.000 1.138 113 N CA -0.748 52.335 53.050 0.054 0.000 0.859 113 N CB 1.564 40.065 38.487 0.022 0.000 1.414 113 N HN 0.730 nan 8.380 nan 0.000 0.529 114 P HA 0.062 nan 4.420 nan 0.000 0.269 114 P C -0.924 176.425 177.300 0.083 0.000 1.215 114 P CA -0.049 63.077 63.100 0.043 0.000 0.780 114 P CB 0.656 32.365 31.700 0.015 0.000 0.898 115 Y N 2.585 122.839 120.300 -0.077 0.000 2.584 115 Y HA 0.312 4.863 4.550 0.001 0.000 0.351 115 Y C 0.294 176.111 175.900 -0.137 0.000 1.030 115 Y CA -0.510 57.530 58.100 -0.101 0.000 1.332 115 Y CB -0.248 38.142 38.460 -0.117 0.000 1.148 115 Y HN 0.238 nan 8.280 nan 0.000 0.528 116 V N 4.171 123.912 119.914 -0.288 0.000 3.141 116 V HA 0.759 4.879 4.120 0.001 0.000 0.312 116 V C -2.950 172.857 176.094 -0.479 0.000 1.157 116 V CA -3.315 58.785 62.300 -0.334 0.000 1.041 116 V CB 2.019 33.723 31.823 -0.198 0.000 1.071 116 V HN 0.447 nan 8.190 nan 0.000 0.441 117 P HA 0.354 nan 4.420 nan 0.000 0.271 117 P C 0.371 177.187 177.300 -0.808 0.000 1.216 117 P CA 0.236 62.856 63.100 -0.801 0.000 0.771 117 P CB 1.143 32.097 31.700 -1.244 0.000 0.864 118 V N -0.837 118.743 119.914 -0.556 0.000 3.411 118 V HA 0.378 4.498 4.120 0.001 0.000 0.287 118 V C -0.035 175.851 176.094 -0.346 0.000 1.543 118 V CA 0.456 62.517 62.300 -0.397 0.000 1.028 118 V CB -0.424 31.160 31.823 -0.399 0.000 0.840 118 V HN 0.446 nan 8.190 nan 0.000 0.435 119 H N -0.018 119.116 119.070 0.106 0.000 2.974 119 H HA 0.502 5.059 4.556 0.000 0.000 0.366 119 H C -1.904 173.557 175.328 0.222 0.000 1.155 119 H CA -0.900 55.289 56.048 0.235 0.000 1.186 119 H CB 2.314 32.136 29.762 0.099 0.000 1.799 119 H HN 0.249 nan 8.280 nan 0.000 0.541 120 F N 2.339 122.388 119.950 0.164 0.000 2.371 120 F HA 0.131 4.659 4.527 0.001 0.000 0.363 120 F C 0.944 176.719 175.800 -0.042 0.000 1.122 120 F CA -0.245 57.702 58.000 -0.089 0.000 1.129 120 F CB 0.602 39.129 39.000 -0.789 0.000 1.173 120 F HN 0.551 nan 8.300 nan 0.000 0.489 121 D N 3.650 123.849 120.400 -0.336 0.000 2.144 121 D HA 0.349 4.989 4.640 0.001 0.000 0.207 121 D C -0.147 176.086 176.300 -0.112 0.000 0.970 121 D CA 1.367 55.271 54.000 -0.161 0.000 0.853 121 D CB 0.393 41.094 40.800 -0.164 0.000 1.007 121 D HN 0.598 nan 8.370 nan 0.000 0.469 122 A N -1.289 121.345 122.820 -0.309 0.000 2.566 122 A HA 0.583 4.903 4.320 0.001 0.000 0.290 122 A C -1.419 176.129 177.584 -0.059 0.000 1.071 122 A CA -0.304 51.713 52.037 -0.033 0.000 0.658 122 A CB 0.889 19.872 19.000 -0.028 0.000 1.285 122 A HN 0.172 nan 8.150 nan 0.000 0.427 123 S N -0.459 115.333 115.700 0.153 0.000 2.513 123 S HA 0.884 5.355 4.470 0.001 0.000 0.299 123 S C -0.211 174.461 174.600 0.119 0.000 1.087 123 S CA 0.015 58.315 58.200 0.167 0.000 1.012 123 S CB 1.042 64.406 63.200 0.273 0.000 1.044 123 S HN 2.324 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.993 119.914 0.132 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.374 62.300 0.124 0.000 1.235 124 V CB 0.000 31.863 31.823 0.068 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556