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 1rca_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 56.296 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 1.971 122.183 120.200 0.020 0.000 2.417 2 E HA 0.015 4.366 4.350 0.001 0.000 0.261 2 E C -0.452 176.167 176.600 0.032 0.000 1.000 2 E CA 0.020 56.435 56.400 0.026 0.000 0.919 2 E CB 0.602 30.317 29.700 0.025 0.000 0.955 2 E HN 0.474 nan 8.360 nan 0.000 0.455 3 T N 1.419 115.994 114.554 0.036 0.000 2.813 3 T HA 0.295 4.645 4.350 0.001 0.000 0.297 3 T C 1.192 175.926 174.700 0.056 0.000 1.036 3 T CA -0.182 61.942 62.100 0.040 0.000 1.044 3 T CB 1.521 70.412 68.868 0.037 0.000 0.993 3 T HN 0.508 nan 8.240 nan 0.000 0.535 4 A N 1.200 124.054 122.820 0.058 0.000 1.930 4 A HA 0.226 4.547 4.320 0.001 0.000 0.217 4 A C 2.622 180.272 177.584 0.111 0.000 1.175 4 A CA 1.588 53.674 52.037 0.082 0.000 0.627 4 A CB -1.455 17.584 19.000 0.064 0.000 0.815 4 A HN 1.215 nan 8.150 nan 0.000 0.443 5 A N -0.169 122.697 122.820 0.077 0.000 1.898 5 A HA 0.223 4.544 4.320 0.001 0.000 0.216 5 A C 2.475 180.145 177.584 0.144 0.000 1.181 5 A CA 1.864 53.952 52.037 0.084 0.000 0.620 5 A CB -0.898 18.123 19.000 0.035 0.000 0.819 5 A HN 0.970 nan 8.150 nan 0.000 0.442 6 A N -0.224 122.658 122.820 0.102 0.000 1.898 6 A HA -0.129 4.192 4.320 0.001 0.000 0.216 6 A C 2.152 179.796 177.584 0.100 0.000 1.181 6 A CA 1.812 53.904 52.037 0.092 0.000 0.620 6 A CB -0.437 18.598 19.000 0.058 0.000 0.819 6 A HN 0.478 nan 8.150 nan 0.000 0.442 7 K N -1.243 119.218 120.400 0.101 0.000 2.103 7 K HA -0.188 4.132 4.320 0.001 0.000 0.207 7 K C 1.821 178.484 176.600 0.104 0.000 1.048 7 K CA 1.735 58.070 56.287 0.080 0.000 0.930 7 K CB -0.356 32.194 32.500 0.083 0.000 0.716 7 K HN 0.436 nan 8.250 nan 0.000 0.444 8 F N 2.266 122.258 119.950 0.070 0.000 2.134 8 F HA -0.176 4.352 4.527 0.002 0.000 0.299 8 F C 1.940 177.804 175.800 0.107 0.000 1.097 8 F CA 1.757 59.848 58.000 0.152 0.000 1.264 8 F CB 0.001 39.079 39.000 0.130 0.000 1.001 8 F HN 0.139 nan 8.300 nan 0.000 0.479 9 E N -0.139 120.197 120.200 0.227 0.000 2.077 9 E HA -0.255 4.095 4.350 0.001 0.000 0.193 9 E C 2.322 178.905 176.600 -0.028 0.000 0.989 9 E CA 1.179 57.642 56.400 0.105 0.000 0.800 9 E CB -0.280 29.504 29.700 0.140 0.000 0.746 9 E HN 0.383 nan 8.360 nan 0.000 0.452 10 R N 0.969 121.449 120.500 -0.034 0.000 2.081 10 R HA -0.176 4.165 4.340 0.001 0.000 0.235 10 R C 2.140 178.351 176.300 -0.148 0.000 1.131 10 R CA 1.648 57.713 56.100 -0.058 0.000 0.960 10 R CB 0.070 30.346 30.300 -0.040 0.000 0.856 10 R HN 0.196 nan 8.270 nan 0.000 0.436 11 Q N -1.600 118.006 119.800 -0.324 0.000 2.269 11 Q HA -0.066 4.274 4.340 0.001 0.000 0.201 11 Q C 0.951 176.312 176.000 -1.065 0.000 0.946 11 Q CA 0.800 56.197 55.803 -0.677 0.000 0.877 11 Q CB 0.452 28.658 28.738 -0.885 0.000 0.963 11 Q HN 0.578 nan 8.270 nan 0.000 0.472 12 H N -1.952 116.756 119.070 -0.603 0.000 3.360 12 H HA 0.261 4.818 4.556 0.002 0.000 0.262 12 H C 0.077 175.196 175.328 -0.347 0.000 1.149 12 H CA -0.001 55.607 56.048 -0.734 0.000 1.181 12 H CB 0.958 30.074 29.762 -1.076 0.000 1.564 12 H HN 0.091 nan 8.280 nan 0.000 0.565 13 M N 1.009 120.570 119.600 -0.064 0.000 2.363 13 M HA 0.230 4.711 4.480 0.001 0.000 0.343 13 M C -0.465 175.890 176.300 0.092 0.000 1.165 13 M CA -0.215 55.108 55.300 0.039 0.000 1.046 13 M CB 1.721 34.359 32.600 0.064 0.000 1.648 13 M HN -0.028 nan 8.290 nan 0.000 0.452 14 D N 0.491 120.919 120.400 0.047 0.000 2.823 14 D HA 0.271 4.912 4.640 0.001 0.000 0.255 14 D C 0.021 176.379 176.300 0.097 0.000 1.257 14 D CA 0.048 54.073 54.000 0.041 0.000 0.803 14 D CB 0.645 41.444 40.800 -0.001 0.000 1.384 14 D HN 0.430 nan 8.370 nan 0.000 0.541 15 S N -0.637 115.116 115.700 0.089 0.000 2.515 15 S HA -0.087 4.383 4.470 0.001 0.000 0.231 15 S C 1.825 176.480 174.600 0.092 0.000 0.987 15 S CA 0.953 59.209 58.200 0.093 0.000 0.936 15 S CB 0.115 63.357 63.200 0.069 0.000 0.766 15 S HN 0.536 nan 8.310 nan 0.000 0.528 16 S N 0.981 116.736 115.700 0.092 0.000 2.558 16 S HA 0.062 4.532 4.470 0.001 0.000 0.217 16 S C 0.764 175.411 174.600 0.079 0.000 0.975 16 S CA 0.171 58.413 58.200 0.070 0.000 0.912 16 S CB -0.191 63.036 63.200 0.045 0.000 0.776 16 S HN 0.474 nan 8.310 nan 0.000 0.526 17 T N -2.009 112.624 114.554 0.132 0.000 2.900 17 T HA 0.592 4.943 4.350 0.001 0.000 0.295 17 T C 0.391 175.120 174.700 0.048 0.000 1.044 17 T CA -0.147 62.009 62.100 0.093 0.000 0.995 17 T CB 1.744 70.674 68.868 0.103 0.000 1.072 17 T HN -0.027 nan 8.240 nan 0.000 0.473 18 S N 1.158 116.786 115.700 -0.119 0.000 2.486 18 S HA 0.604 5.074 4.470 0.001 0.000 0.220 18 S C 0.635 174.972 174.600 -0.438 0.000 1.011 18 S CA 0.468 58.577 58.200 -0.153 0.000 0.921 18 S CB -0.524 62.620 63.200 -0.093 0.000 0.785 18 S HN 1.416 nan 8.310 nan 0.000 0.517 19 A N 0.009 122.401 122.820 -0.714 0.000 2.586 19 A HA 0.724 5.044 4.320 0.001 0.000 0.291 19 A C -0.788 176.327 177.584 -0.782 0.000 1.062 19 A CA -0.327 51.160 52.037 -0.918 0.000 0.666 19 A CB 0.158 18.895 19.000 -0.437 0.000 1.281 19 A HN 0.778 nan 8.150 nan 0.000 0.421 20 A N 0.520 122.889 122.820 -0.751 0.000 2.450 20 A HA 0.513 4.833 4.320 0.001 0.000 0.255 20 A C 1.278 178.693 177.584 -0.281 0.000 1.096 20 A CA 0.499 52.114 52.037 -0.702 0.000 0.778 20 A CB -0.171 18.431 19.000 -0.664 0.000 1.031 20 A HN 2.058 nan 8.150 nan 0.000 0.494 21 S N 1.117 116.742 115.700 -0.125 0.000 2.478 21 S HA 0.247 4.717 4.470 0.001 0.000 0.222 21 S C 0.725 175.313 174.600 -0.019 0.000 1.008 21 S CA 0.636 58.803 58.200 -0.056 0.000 0.928 21 S CB -0.461 62.730 63.200 -0.015 0.000 0.781 21 S HN 1.939 nan 8.310 nan 0.000 0.518 22 S N 0.364 116.074 115.700 0.017 0.000 2.636 22 S HA 0.461 4.932 4.470 0.001 0.000 0.268 22 S C 0.621 175.254 174.600 0.056 0.000 1.159 22 S CA -0.000 58.217 58.200 0.028 0.000 0.815 22 S CB 0.734 63.953 63.200 0.032 0.000 1.130 22 S HN 0.470 nan 8.310 nan 0.000 0.471 23 S N 0.490 116.218 115.700 0.046 0.000 2.500 23 S HA -0.061 4.409 4.470 0.001 0.000 0.239 23 S C 0.879 175.528 174.600 0.081 0.000 0.989 23 S CA 1.441 59.677 58.200 0.060 0.000 0.951 23 S CB -1.006 62.219 63.200 0.042 0.000 0.759 23 S HN 0.710 nan 8.310 nan 0.000 0.523 24 N N -0.294 118.452 118.700 0.076 0.000 2.336 24 N HA 0.221 4.961 4.740 0.001 0.000 0.189 24 N C 0.922 176.473 175.510 0.068 0.000 1.113 24 N CA 0.020 53.108 53.050 0.063 0.000 0.858 24 N CB -0.233 38.271 38.487 0.028 0.000 0.970 24 N HN 0.517 nan 8.380 nan 0.000 0.471 25 Y N 0.534 120.819 120.300 -0.025 0.000 2.081 25 Y HA -0.393 4.158 4.550 0.003 0.000 0.280 25 Y C 2.055 177.900 175.900 -0.092 0.000 1.163 25 Y CA 1.629 59.690 58.100 -0.066 0.000 1.135 25 Y CB -0.438 37.989 38.460 -0.055 0.000 0.970 25 Y HN 0.130 nan 8.280 nan 0.000 0.498 26 c N 0.570 119.236 118.600 0.109 0.000 2.432 26 c HA -0.187 4.383 4.570 0.001 0.000 0.277 26 c C 2.471 176.526 174.090 -0.059 0.000 1.249 26 c CA 1.581 57.917 56.329 0.013 0.000 1.725 26 c CB -1.650 40.954 42.510 0.156 0.000 2.028 26 c HN 0.671 nan 8.230 nan 0.000 0.477 27 N N 0.137 118.876 118.700 0.065 0.000 2.104 27 N HA -0.222 4.519 4.740 0.001 0.000 0.190 27 N C 1.817 177.303 175.510 -0.039 0.000 1.024 27 N CA 1.372 54.475 53.050 0.088 0.000 0.853 27 N CB -0.189 38.349 38.487 0.084 0.000 1.008 27 N HN 0.646 nan 8.380 nan 0.000 0.424 28 Q N -0.325 119.398 119.800 -0.128 0.000 2.137 28 Q HA 0.081 4.422 4.340 0.001 0.000 0.198 28 Q C 1.936 177.773 176.000 -0.272 0.000 0.960 28 Q CA 0.830 56.529 55.803 -0.173 0.000 0.847 28 Q CB 0.166 28.791 28.738 -0.188 0.000 0.915 28 Q HN 0.340 nan 8.270 nan 0.000 0.448 29 M N -0.330 118.987 119.600 -0.472 0.000 2.175 29 M HA -0.078 4.403 4.480 0.001 0.000 0.264 29 M C 1.932 178.061 176.300 -0.285 0.000 1.063 29 M CA 1.183 56.131 55.300 -0.587 0.000 1.119 29 M CB -0.452 31.390 32.600 -1.263 0.000 1.377 29 M HN 0.329 nan 8.290 nan 0.000 0.415 30 M N -0.049 119.429 119.600 -0.204 0.000 2.117 30 M HA -0.190 4.291 4.480 0.001 0.000 0.262 30 M C 2.121 178.382 176.300 -0.066 0.000 1.065 30 M CA 1.606 56.826 55.300 -0.132 0.000 1.114 30 M CB -1.294 31.101 32.600 -0.341 0.000 1.361 30 M HN 0.194 nan 8.290 nan 0.000 0.408 31 K N 0.715 121.078 120.400 -0.062 0.000 2.007 31 K HA -0.096 4.225 4.320 0.001 0.000 0.206 31 K C 2.142 178.712 176.600 -0.050 0.000 1.047 31 K CA 1.941 58.208 56.287 -0.034 0.000 0.937 31 K CB -0.227 32.254 32.500 -0.031 0.000 0.718 31 K HN 0.293 nan 8.250 nan 0.000 0.438 32 S N 0.149 115.798 115.700 -0.084 0.000 2.399 32 S HA -0.086 4.384 4.470 0.001 0.000 0.231 32 S C 1.606 176.167 174.600 -0.066 0.000 1.022 32 S CA 0.571 58.722 58.200 -0.083 0.000 0.983 32 S CB -0.285 62.849 63.200 -0.110 0.000 0.803 32 S HN 0.247 nan 8.310 nan 0.000 0.480 33 R N 1.515 121.980 120.500 -0.058 0.000 2.320 33 R HA 0.257 4.597 4.340 0.001 0.000 0.211 33 R C 0.133 176.415 176.300 -0.030 0.000 0.931 33 R CA 0.068 56.149 56.100 -0.031 0.000 1.071 33 R CB -1.118 29.190 30.300 0.013 0.000 1.025 33 R HN 0.485 nan 8.270 nan 0.000 0.495 34 N N 0.641 119.326 118.700 -0.025 0.000 2.776 34 N HA -0.159 4.582 4.740 0.001 0.000 0.249 34 N C 0.249 175.755 175.510 -0.005 0.000 1.111 34 N CA 0.425 53.469 53.050 -0.010 0.000 0.711 34 N CB -1.200 37.281 38.487 -0.009 0.000 1.065 34 N HN 0.278 nan 8.380 nan 0.000 0.556 35 L N -0.296 120.918 121.223 -0.015 0.000 2.591 35 L HA 0.077 4.417 4.340 0.001 0.000 0.228 35 L C 1.731 178.626 176.870 0.042 0.000 1.133 35 L CA 1.316 56.144 54.840 -0.020 0.000 0.880 35 L CB -0.078 41.933 42.059 -0.080 0.000 1.033 35 L HN 0.257 nan 8.230 nan 0.000 0.450 36 T N -6.168 108.433 114.554 0.078 0.000 3.145 36 T HA 0.145 4.496 4.350 0.001 0.000 0.281 36 T C 1.486 176.301 174.700 0.192 0.000 1.003 36 T CA -0.481 61.712 62.100 0.155 0.000 0.901 36 T CB 0.337 69.293 68.868 0.147 0.000 1.112 36 T HN -0.096 nan 8.240 nan 0.000 0.535 37 K N 1.931 122.414 120.400 0.139 0.000 2.002 37 K HA -0.033 4.288 4.320 0.001 0.000 0.209 37 K C 1.264 177.998 176.600 0.223 0.000 1.048 37 K CA 1.536 57.909 56.287 0.144 0.000 0.930 37 K CB -0.178 32.367 32.500 0.076 0.000 0.714 37 K HN 0.400 nan 8.250 nan 0.000 0.438 38 D N -0.065 120.418 120.400 0.140 0.000 2.355 38 D HA -0.001 4.639 4.640 0.001 0.000 0.206 38 D C 0.624 176.827 176.300 -0.162 0.000 1.010 38 D CA 0.295 54.312 54.000 0.029 0.000 0.875 38 D CB 0.734 41.528 40.800 -0.009 0.000 0.966 38 D HN 0.258 nan 8.370 nan 0.000 0.512 39 R N -1.080 119.416 120.500 -0.007 0.000 3.012 39 R HA 0.147 4.488 4.340 0.001 0.000 0.287 39 R C -1.682 174.726 176.300 0.181 0.000 0.990 39 R CA -0.657 55.380 56.100 -0.106 0.000 0.839 39 R CB -0.038 30.167 30.300 -0.158 0.000 1.317 39 R HN -0.130 nan 8.270 nan 0.000 0.518 40 c N 2.073 120.802 118.600 0.216 0.000 2.520 40 c HA 0.245 4.816 4.570 0.001 0.000 0.369 40 c C 0.725 174.928 174.090 0.188 0.000 1.244 40 c CA -0.304 56.164 56.329 0.232 0.000 1.677 40 c CB -0.702 41.907 42.510 0.165 0.000 2.324 40 c HN 0.602 nan 8.230 nan 0.000 0.557 41 K N 5.501 126.019 120.400 0.198 0.000 2.419 41 K HA 0.047 4.368 4.320 0.001 0.000 0.282 41 K C -1.095 175.645 176.600 0.232 0.000 1.056 41 K CA -0.732 55.640 56.287 0.142 0.000 1.035 41 K CB 0.822 33.360 32.500 0.063 0.000 0.921 41 K HN 0.436 nan 8.250 nan 0.000 0.472 42 P HA -0.070 nan 4.420 nan 0.000 0.219 42 P C -0.289 177.134 177.300 0.204 0.000 1.150 42 P CA 0.579 63.788 63.100 0.182 0.000 0.814 42 P CB 0.344 32.104 31.700 0.099 0.000 0.787 43 V N -0.302 119.691 119.914 0.131 0.000 2.808 43 V HA 0.526 4.646 4.120 0.001 0.000 0.308 43 V C -0.853 175.236 176.094 -0.008 0.000 1.099 43 V CA -0.632 61.717 62.300 0.081 0.000 0.920 43 V CB 1.940 33.805 31.823 0.071 0.000 1.014 43 V HN 0.023 nan 8.190 nan 0.000 0.425 44 N N 1.018 119.663 118.700 -0.091 0.000 2.516 44 N HA 0.532 5.272 4.740 0.001 0.000 0.268 44 N C -1.286 174.019 175.510 -0.342 0.000 1.096 44 N CA -0.268 52.636 53.050 -0.243 0.000 0.954 44 N CB 2.278 40.543 38.487 -0.369 0.000 1.676 44 N HN 0.644 nan 8.380 nan 0.000 0.490 45 T N 2.608 116.858 114.554 -0.506 0.000 2.823 45 T HA 0.510 4.860 4.350 0.001 0.000 0.279 45 T C -0.879 173.408 174.700 -0.688 0.000 0.998 45 T CA -0.148 61.607 62.100 -0.575 0.000 0.994 45 T CB 0.276 68.561 68.868 -0.972 0.000 0.960 45 T HN 0.252 nan 8.240 nan 0.000 0.448 46 F N 1.632 121.422 119.950 -0.266 0.000 2.422 46 F HA 0.589 5.116 4.527 -0.000 0.000 0.333 46 F C 0.094 175.687 175.800 -0.346 0.000 1.095 46 F CA -0.859 56.976 58.000 -0.276 0.000 1.038 46 F CB 1.420 40.308 39.000 -0.187 0.000 1.156 46 F HN 0.171 nan 8.300 nan 0.000 0.483 47 V N 3.191 123.027 119.914 -0.129 0.000 2.448 47 V HA 0.241 4.362 4.120 0.001 0.000 0.295 47 V C -0.238 175.767 176.094 -0.149 0.000 1.025 47 V CA -0.846 61.400 62.300 -0.090 0.000 0.859 47 V CB 1.355 33.214 31.823 0.060 0.000 0.988 47 V HN 0.638 nan 8.190 nan 0.000 0.431 48 H N 4.130 123.245 119.070 0.074 0.000 2.553 48 H HA 0.461 5.017 4.556 0.001 0.000 0.222 48 H C -0.305 175.049 175.328 0.043 0.000 1.779 48 H CA -0.163 55.914 56.048 0.048 0.000 1.241 48 H CB 0.346 30.109 29.762 0.001 0.000 1.647 48 H HN 0.619 nan 8.280 nan 0.000 0.523 49 E N 0.599 120.875 120.200 0.126 0.000 2.416 49 E HA 0.198 4.549 4.350 0.001 0.000 0.273 49 E C -0.062 176.589 176.600 0.085 0.000 0.935 49 E CA -0.809 55.649 56.400 0.097 0.000 0.784 49 E CB 1.885 31.638 29.700 0.088 0.000 1.301 49 E HN 0.331 nan 8.360 nan 0.000 0.454 50 S N 0.233 115.975 115.700 0.070 0.000 2.576 50 S HA 0.055 4.526 4.470 0.001 0.000 0.276 50 S C 1.160 175.801 174.600 0.068 0.000 1.339 50 S CA -0.534 57.703 58.200 0.062 0.000 1.039 50 S CB 0.630 63.859 63.200 0.048 0.000 0.902 50 S HN 0.544 nan 8.310 nan 0.000 0.516 51 L N 3.100 124.365 121.223 0.070 0.000 2.079 51 L HA 0.015 4.355 4.340 0.001 0.000 0.210 51 L C 2.576 179.479 176.870 0.055 0.000 1.081 51 L CA 2.395 57.283 54.840 0.079 0.000 0.752 51 L CB -1.424 40.682 42.059 0.079 0.000 0.896 51 L HN 0.961 nan 8.230 nan 0.000 0.433 52 A N -0.959 121.885 122.820 0.039 0.000 1.940 52 A HA -0.223 4.098 4.320 0.001 0.000 0.219 52 A C 1.936 179.532 177.584 0.020 0.000 1.176 52 A CA 1.970 54.021 52.037 0.023 0.000 0.631 52 A CB -0.730 18.284 19.000 0.023 0.000 0.814 52 A HN 0.544 nan 8.150 nan 0.000 0.446 53 D N -0.843 119.576 120.400 0.032 0.000 2.277 53 D HA 0.006 4.647 4.640 0.001 0.000 0.208 53 D C 1.896 178.209 176.300 0.021 0.000 0.962 53 D CA 0.861 54.878 54.000 0.028 0.000 0.865 53 D CB 0.023 40.848 40.800 0.041 0.000 0.939 53 D HN 0.257 nan 8.370 nan 0.000 0.510 54 V N 0.522 120.459 119.914 0.038 0.000 2.535 54 V HA -0.134 3.987 4.120 0.001 0.000 0.246 54 V C 2.319 178.391 176.094 -0.036 0.000 1.045 54 V CA 1.090 63.415 62.300 0.041 0.000 1.058 54 V CB -0.337 31.568 31.823 0.137 0.000 0.689 54 V HN 0.108 nan 8.190 nan 0.000 0.461 55 Q N 0.191 119.967 119.800 -0.041 0.000 2.170 55 Q HA -0.138 4.203 4.340 0.001 0.000 0.203 55 Q C 2.342 178.270 176.000 -0.119 0.000 0.976 55 Q CA 1.614 57.355 55.803 -0.103 0.000 0.858 55 Q CB -0.370 28.331 28.738 -0.062 0.000 0.907 55 Q HN 0.662 nan 8.270 nan 0.000 0.433 56 A N 0.232 123.005 122.820 -0.078 0.000 2.070 56 A HA -0.107 4.214 4.320 0.001 0.000 0.220 56 A C 2.163 179.668 177.584 -0.132 0.000 1.159 56 A CA 0.904 52.894 52.037 -0.078 0.000 0.656 56 A CB -0.376 18.607 19.000 -0.030 0.000 0.800 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -1.058 118.767 119.914 -0.149 0.000 2.720 57 V HA -0.267 3.853 4.120 0.001 0.000 0.256 57 V C 2.198 178.109 176.094 -0.305 0.000 1.082 57 V CA 1.646 63.833 62.300 -0.188 0.000 1.101 57 V CB -1.053 30.689 31.823 -0.135 0.000 0.693 57 V HN 0.716 nan 8.190 nan 0.000 0.479 58 c N 0.631 118.984 118.600 -0.411 0.000 2.466 58 c HA -0.008 4.562 4.570 0.001 0.000 0.283 58 c C 2.388 176.035 174.090 -0.738 0.000 1.472 58 c CA 1.015 56.884 56.329 -0.767 0.000 1.765 58 c CB -1.489 40.646 42.510 -0.626 0.000 1.724 58 c HN 0.719 nan 8.230 nan 0.000 0.560 59 S N -1.562 113.910 115.700 -0.380 0.000 2.663 59 S HA 0.255 4.725 4.470 0.001 0.000 0.243 59 S C 0.210 174.742 174.600 -0.114 0.000 1.009 59 S CA -0.389 57.697 58.200 -0.191 0.000 0.988 59 S CB 0.049 63.200 63.200 -0.081 0.000 0.896 59 S HN 0.686 nan 8.310 nan 0.000 0.502 60 Q N 1.214 120.895 119.800 -0.198 0.000 3.036 60 Q HA 0.409 4.749 4.340 0.001 0.000 0.195 60 Q C -0.470 175.468 176.000 -0.103 0.000 1.139 60 Q CA -0.906 54.691 55.803 -0.344 0.000 0.544 60 Q CB 0.349 28.612 28.738 -0.791 0.000 4.824 60 Q HN 0.198 nan 8.270 nan 0.000 0.325 61 K N 2.584 122.841 120.400 -0.240 0.000 2.336 61 K HA 0.021 4.341 4.320 0.001 0.000 0.290 61 K C -0.601 176.030 176.600 0.052 0.000 1.067 61 K CA 0.124 56.426 56.287 0.026 0.000 0.962 61 K CB -0.192 32.327 32.500 0.031 0.000 1.008 61 K HN 0.407 nan 8.250 nan 0.000 0.467 62 N N 3.284 122.000 118.700 0.026 0.000 2.497 62 N HA 0.097 4.838 4.740 0.001 0.000 0.268 62 N C -0.670 174.695 175.510 -0.242 0.000 1.171 62 N CA -0.404 52.457 53.050 -0.316 0.000 0.948 62 N CB 0.674 39.048 38.487 -0.189 0.000 1.069 62 N HN 0.295 nan 8.380 nan 0.000 0.460 63 V N 0.115 119.834 119.914 -0.326 0.000 3.188 63 V HA 0.770 4.890 4.120 0.001 0.000 0.305 63 V C -0.504 175.475 176.094 -0.192 0.000 1.232 63 V CA -1.213 60.971 62.300 -0.193 0.000 1.043 63 V CB 1.021 32.758 31.823 -0.142 0.000 1.068 63 V HN 0.695 nan 8.190 nan 0.000 0.439 64 A N 1.135 123.882 122.820 -0.122 0.000 2.409 64 A HA 0.587 4.908 4.320 0.001 0.000 0.262 64 A C 0.540 178.076 177.584 -0.081 0.000 1.113 64 A CA -0.084 51.895 52.037 -0.096 0.000 0.790 64 A CB -0.316 18.645 19.000 -0.064 0.000 1.046 64 A HN 1.264 nan 8.150 nan 0.000 0.496 65 c N 2.055 120.613 118.600 -0.070 0.000 2.758 65 c HA 0.110 4.680 4.570 0.001 0.000 0.371 65 c C 2.300 176.379 174.090 -0.019 0.000 1.342 65 c CA -0.504 55.805 56.329 -0.035 0.000 2.257 65 c CB 0.183 42.683 42.510 -0.017 0.000 2.621 65 c HN 1.024 nan 8.230 nan 0.000 0.730 66 K N 1.507 121.912 120.400 0.008 0.000 2.103 66 K HA -0.153 4.167 4.320 0.001 0.000 0.207 66 K C 1.522 178.124 176.600 0.004 0.000 1.048 66 K CA 2.282 58.577 56.287 0.012 0.000 0.930 66 K CB -0.510 32.014 32.500 0.040 0.000 0.716 66 K HN 0.898 nan 8.250 nan 0.000 0.444 67 N N -1.705 116.994 118.700 -0.002 0.000 2.398 67 N HA 0.000 4.741 4.740 0.001 0.000 0.188 67 N C 1.003 176.500 175.510 -0.022 0.000 1.122 67 N CA 0.716 53.758 53.050 -0.015 0.000 0.866 67 N CB 0.492 38.961 38.487 -0.031 0.000 0.970 67 N HN 0.198 nan 8.380 nan 0.000 0.462 68 G N -0.043 108.742 108.800 -0.025 0.000 2.279 68 G HA2 -0.295 3.666 3.960 0.001 0.000 0.223 68 G HA3 -0.295 3.666 3.960 0.001 0.000 0.223 68 G C -0.131 174.748 174.900 -0.035 0.000 1.015 68 G CA -0.154 44.929 45.100 -0.028 0.000 0.621 68 G HN 0.458 nan 8.290 nan 0.000 0.506 69 Q N 0.787 120.564 119.800 -0.039 0.000 2.428 69 Q HA 0.418 4.759 4.340 0.001 0.000 0.276 69 Q C 1.333 177.299 176.000 -0.056 0.000 1.059 69 Q CA 0.994 56.773 55.803 -0.041 0.000 0.923 69 Q CB 0.465 29.178 28.738 -0.041 0.000 1.283 69 Q HN 0.542 nan 8.270 nan 0.000 0.447 70 T N -2.610 111.911 114.554 -0.055 0.000 3.176 70 T HA 0.089 4.440 4.350 0.001 0.000 0.263 70 T C 0.282 174.916 174.700 -0.110 0.000 1.021 70 T CA -0.203 61.845 62.100 -0.086 0.000 0.905 70 T CB -0.650 68.177 68.868 -0.068 0.000 1.057 70 T HN 0.733 nan 8.240 nan 0.000 0.558 71 N N -0.132 118.527 118.700 -0.067 0.000 2.376 71 N HA 0.303 5.043 4.740 0.001 0.000 0.249 71 N C -0.287 175.159 175.510 -0.106 0.000 1.140 71 N CA -0.653 52.393 53.050 -0.005 0.000 0.870 71 N CB -0.085 38.481 38.487 0.133 0.000 1.124 71 N HN 0.166 nan 8.380 nan 0.000 0.505 72 c N 0.579 118.996 118.600 -0.305 0.000 2.370 72 c HA 0.499 5.069 4.570 0.001 0.000 0.354 72 c C -0.786 172.913 174.090 -0.651 0.000 1.218 72 c CA -0.230 55.930 56.329 -0.281 0.000 2.154 72 c CB -0.299 42.114 42.510 -0.163 0.000 2.391 72 c HN 0.445 nan 8.230 nan 0.000 0.540 73 Y N 0.954 121.183 120.300 -0.118 0.000 2.504 73 Y HA 0.471 5.022 4.550 0.001 0.000 0.344 73 Y C -0.081 175.722 175.900 -0.161 0.000 1.023 73 Y CA -0.484 57.537 58.100 -0.132 0.000 1.020 73 Y CB 1.263 39.631 38.460 -0.153 0.000 1.282 73 Y HN 0.585 nan 8.280 nan 0.000 0.454 74 Q N 2.045 121.830 119.800 -0.025 0.000 2.312 74 Q HA 0.494 4.834 4.340 0.001 0.000 0.263 74 Q C -0.730 175.218 176.000 -0.087 0.000 0.995 74 Q CA -0.908 54.859 55.803 -0.061 0.000 0.853 74 Q CB 1.636 30.334 28.738 -0.067 0.000 1.300 74 Q HN 0.823 nan 8.270 nan 0.000 0.448 75 S N 3.103 118.794 115.700 -0.014 0.000 2.549 75 S HA 0.024 4.495 4.470 0.001 0.000 0.286 75 S C 0.489 175.192 174.600 0.173 0.000 1.314 75 S CA -0.281 57.927 58.200 0.013 0.000 1.062 75 S CB 0.291 63.532 63.200 0.070 0.000 0.865 75 S HN 0.647 nan 8.310 nan 0.000 0.498 76 Y N 2.450 122.840 120.300 0.149 0.000 2.293 76 Y HA 0.027 4.578 4.550 0.001 0.000 0.291 76 Y C 1.797 177.835 175.900 0.231 0.000 1.137 76 Y CA 0.603 58.793 58.100 0.151 0.000 1.202 76 Y CB -0.776 37.737 38.460 0.088 0.000 0.990 76 Y HN 0.882 nan 8.280 nan 0.000 0.537 77 S N -1.332 114.551 115.700 0.306 0.000 2.704 77 S HA 0.522 4.993 4.470 0.001 0.000 0.305 77 S C 0.103 174.615 174.600 -0.146 0.000 1.107 77 S CA -0.558 57.712 58.200 0.116 0.000 0.993 77 S CB 1.853 65.104 63.200 0.084 0.000 1.110 77 S HN 0.213 nan 8.310 nan 0.000 0.534 78 T N -0.640 113.717 114.554 -0.329 0.000 2.828 78 T HA 0.616 4.967 4.350 0.001 0.000 0.290 78 T C -0.076 174.541 174.700 -0.138 0.000 1.019 78 T CA -0.599 61.254 62.100 -0.411 0.000 1.031 78 T CB 0.001 68.634 68.868 -0.392 0.000 1.001 78 T HN 0.673 nan 8.240 nan 0.000 0.531 79 M N 1.231 120.784 119.600 -0.079 0.000 2.658 79 M HA 0.401 4.882 4.480 0.001 0.000 0.295 79 M C -0.149 176.170 176.300 0.033 0.000 1.248 79 M CA -1.007 54.297 55.300 0.006 0.000 0.843 79 M CB 2.568 35.197 32.600 0.049 0.000 1.749 79 M HN 0.739 nan 8.290 nan 0.000 0.464 80 S N 2.783 118.525 115.700 0.069 0.000 2.465 80 S HA 0.659 5.130 4.470 0.001 0.000 0.279 80 S C -0.695 174.019 174.600 0.190 0.000 1.201 80 S CA -0.723 57.537 58.200 0.100 0.000 1.053 80 S CB -0.116 63.140 63.200 0.093 0.000 0.953 80 S HN 0.570 nan 8.310 nan 0.000 0.488 81 I N 1.913 122.582 120.570 0.164 0.000 2.934 81 I HA 0.684 4.855 4.170 0.001 0.000 0.306 81 I C -1.124 175.079 176.117 0.144 0.000 1.110 81 I CA -0.723 60.666 61.300 0.148 0.000 1.019 81 I CB 2.382 40.429 38.000 0.078 0.000 1.227 81 I HN 0.374 nan 8.210 nan 0.000 0.434 82 T N 2.718 117.345 114.554 0.123 0.000 2.809 82 T HA 0.277 4.628 4.350 0.001 0.000 0.284 82 T C -0.869 173.894 174.700 0.104 0.000 0.992 82 T CA -0.292 61.878 62.100 0.117 0.000 0.957 82 T CB 1.006 69.945 68.868 0.118 0.000 0.942 82 T HN 0.638 nan 8.240 nan 0.000 0.439 83 D N 2.318 122.760 120.400 0.071 0.000 2.232 83 D HA 0.288 4.929 4.640 0.001 0.000 0.242 83 D C -0.747 175.610 176.300 0.095 0.000 1.093 83 D CA -0.399 53.627 54.000 0.044 0.000 0.845 83 D CB 1.001 41.826 40.800 0.041 0.000 1.124 83 D HN 0.480 nan 8.370 nan 0.000 0.467 84 c N 5.374 124.024 118.600 0.084 0.000 2.301 84 c HA 0.561 5.131 4.570 0.001 0.000 0.323 84 c C 0.082 174.274 174.090 0.171 0.000 1.265 84 c CA -0.943 55.457 56.329 0.118 0.000 1.503 84 c CB 0.074 42.589 42.510 0.008 0.000 2.195 84 c HN 0.567 nan 8.230 nan 0.000 0.477 85 R N 2.015 122.677 120.500 0.270 0.000 2.628 85 R HA 0.542 4.882 4.340 0.001 0.000 0.288 85 R C -0.605 175.861 176.300 0.276 0.000 0.980 85 R CA -0.436 55.826 56.100 0.271 0.000 0.891 85 R CB 1.416 31.803 30.300 0.144 0.000 1.188 85 R HN 0.773 nan 8.270 nan 0.000 0.450 86 E N 2.182 122.483 120.200 0.168 0.000 2.481 86 E HA -0.033 4.317 4.350 0.001 0.000 0.263 86 E C -0.361 176.172 176.600 -0.112 0.000 0.992 86 E CA 0.440 56.734 56.400 -0.176 0.000 0.938 86 E CB 0.795 30.384 29.700 -0.185 0.000 0.933 86 E HN 0.676 nan 8.360 nan 0.000 0.453 87 T N 0.563 115.015 114.554 -0.171 0.000 2.936 87 T HA 0.406 4.757 4.350 0.001 0.000 0.282 87 T C 1.295 175.951 174.700 -0.074 0.000 1.003 87 T CA -0.350 61.702 62.100 -0.080 0.000 1.005 87 T CB 1.582 70.412 68.868 -0.062 0.000 1.097 87 T HN 0.456 nan 8.240 nan 0.000 0.532 88 G N 0.450 109.226 108.800 -0.040 0.000 2.450 88 G HA2 -0.157 3.804 3.960 0.001 0.000 0.220 88 G HA3 -0.157 3.804 3.960 0.001 0.000 0.220 88 G C 1.290 176.170 174.900 -0.033 0.000 1.130 88 G CA 0.860 45.943 45.100 -0.028 0.000 0.760 88 G HN 0.878 nan 8.290 nan 0.000 0.557 89 S N -0.353 115.321 115.700 -0.042 0.000 2.597 89 S HA 0.346 4.816 4.470 0.001 0.000 0.224 89 S C 0.844 175.409 174.600 -0.058 0.000 0.955 89 S CA -0.165 58.010 58.200 -0.041 0.000 0.933 89 S CB 0.523 63.704 63.200 -0.031 0.000 0.788 89 S HN 0.183 nan 8.310 nan 0.000 0.488 90 S N 2.477 118.125 115.700 -0.087 0.000 2.510 90 S HA 0.304 4.775 4.470 0.001 0.000 0.279 90 S C -0.279 174.286 174.600 -0.059 0.000 1.284 90 S CA -0.180 57.950 58.200 -0.117 0.000 1.059 90 S CB 0.159 63.237 63.200 -0.204 0.000 0.901 90 S HN 0.420 nan 8.310 nan 0.000 0.491 91 K N 4.658 125.036 120.400 -0.038 0.000 2.695 91 K HA 0.083 4.403 4.320 0.001 0.000 0.255 91 K C -1.517 175.099 176.600 0.027 0.000 1.016 91 K CA -0.604 55.688 56.287 0.009 0.000 0.928 91 K CB 0.794 33.294 32.500 0.001 0.000 1.235 91 K HN 0.758 nan 8.250 nan 0.000 0.467 92 Y N 5.792 126.077 120.300 -0.024 0.000 2.881 92 Y HA -0.064 4.485 4.550 -0.001 0.000 0.335 92 Y C -1.384 174.512 175.900 -0.007 0.000 1.263 92 Y CA -0.180 57.914 58.100 -0.010 0.000 1.572 92 Y CB 0.828 39.286 38.460 -0.003 0.000 1.237 92 Y HN 0.508 nan 8.280 nan 0.000 0.568 93 P HA 0.043 nan 4.420 nan 0.000 0.255 93 P C -0.935 176.111 177.300 -0.424 0.000 1.248 93 P CA 0.553 63.035 63.100 -1.029 0.000 0.807 93 P CB 0.123 31.343 31.700 -0.801 0.000 1.150 94 N N 0.104 118.671 118.700 -0.223 0.000 3.188 94 N HA 0.142 4.882 4.740 0.001 0.000 0.279 94 N C -0.427 175.031 175.510 -0.087 0.000 1.213 94 N CA -0.374 52.605 53.050 -0.120 0.000 1.138 94 N CB -0.326 38.111 38.487 -0.085 0.000 1.417 94 N HN 0.051 nan 8.380 nan 0.000 0.526 95 c N 1.561 120.121 118.600 -0.066 0.000 2.637 95 c HA 0.527 5.098 4.570 0.001 0.000 0.418 95 c C 1.022 175.023 174.090 -0.149 0.000 1.319 95 c CA -0.672 55.607 56.329 -0.083 0.000 1.949 95 c CB -0.936 41.624 42.510 0.085 0.000 2.639 95 c HN 0.582 nan 8.230 nan 0.000 0.594 96 A N 3.302 125.916 122.820 -0.344 0.000 2.343 96 A HA 0.811 5.132 4.320 0.001 0.000 0.316 96 A C -1.304 175.961 177.584 -0.530 0.000 1.104 96 A CA -0.350 51.530 52.037 -0.262 0.000 0.768 96 A CB 0.604 19.516 19.000 -0.147 0.000 1.213 96 A HN 0.813 nan 8.150 nan 0.000 0.456 97 Y N 0.490 120.806 120.300 0.026 0.000 2.570 97 Y HA 0.610 5.160 4.550 -0.000 0.000 0.345 97 Y C 0.231 176.157 175.900 0.042 0.000 1.014 97 Y CA -0.778 57.346 58.100 0.039 0.000 1.063 97 Y CB 2.173 40.666 38.460 0.054 0.000 1.272 97 Y HN 0.692 nan 8.280 nan 0.000 0.477 98 K N 0.608 121.134 120.400 0.211 0.000 2.185 98 K HA 0.479 4.799 4.320 0.001 0.000 0.269 98 K C -1.095 175.601 176.600 0.160 0.000 0.987 98 K CA -0.274 56.097 56.287 0.140 0.000 0.865 98 K CB 1.029 33.585 32.500 0.094 0.000 1.090 98 K HN 0.639 nan 8.250 nan 0.000 0.450 99 T N 3.549 118.184 114.554 0.135 0.000 2.771 99 T HA 0.270 4.621 4.350 0.001 0.000 0.291 99 T C -0.798 173.952 174.700 0.082 0.000 0.954 99 T CA -0.332 61.847 62.100 0.132 0.000 1.045 99 T CB 1.025 69.976 68.868 0.138 0.000 0.917 99 T HN 0.598 nan 8.240 nan 0.000 0.484 100 T N 3.911 118.509 114.554 0.074 0.000 2.864 100 T HA 0.333 4.683 4.350 0.001 0.000 0.299 100 T C -0.395 174.320 174.700 0.025 0.000 1.011 100 T CA -0.722 61.405 62.100 0.044 0.000 0.975 100 T CB 1.437 70.335 68.868 0.050 0.000 0.962 100 T HN 0.463 nan 8.240 nan 0.000 0.448 101 Q N 2.643 122.439 119.800 -0.006 0.000 2.261 101 Q HA 0.764 5.105 4.340 0.001 0.000 0.252 101 Q C -0.775 175.221 176.000 -0.007 0.000 0.915 101 Q CA -0.251 55.535 55.803 -0.029 0.000 0.915 101 Q CB 0.944 29.630 28.738 -0.087 0.000 1.204 101 Q HN 0.876 nan 8.270 nan 0.000 0.421 102 A N 3.697 126.522 122.820 0.009 0.000 2.536 102 A HA 0.675 4.995 4.320 0.001 0.000 0.293 102 A C -1.552 176.043 177.584 0.019 0.000 1.119 102 A CA -0.887 51.158 52.037 0.014 0.000 0.654 102 A CB 1.274 20.292 19.000 0.030 0.000 1.291 102 A HN 0.724 nan 8.150 nan 0.000 0.439 103 N N 0.049 118.756 118.700 0.012 0.000 2.442 103 N HA 0.640 5.380 4.740 0.001 0.000 0.274 103 N C -0.944 174.560 175.510 -0.011 0.000 1.002 103 N CA -0.166 52.883 53.050 -0.001 0.000 0.910 103 N CB 1.272 39.749 38.487 -0.017 0.000 1.244 103 N HN 0.590 nan 8.380 nan 0.000 0.492 104 K N 0.292 120.682 120.400 -0.016 0.000 2.499 104 K HA 0.404 4.724 4.320 0.001 0.000 0.277 104 K C -1.022 175.525 176.600 -0.088 0.000 1.025 104 K CA -0.830 55.449 56.287 -0.013 0.000 0.900 104 K CB 1.497 34.050 32.500 0.088 0.000 1.494 104 K HN 0.449 nan 8.250 nan 0.000 0.442 105 H N 0.888 119.991 119.070 0.055 0.000 2.547 105 H HA 0.308 4.865 4.556 0.001 0.000 0.362 105 H C -0.077 175.271 175.328 0.033 0.000 1.181 105 H CA -0.186 55.888 56.048 0.042 0.000 1.376 105 H CB 0.907 30.685 29.762 0.026 0.000 1.488 105 H HN 0.454 nan 8.280 nan 0.000 0.583 106 I N -0.408 120.237 120.570 0.125 0.000 2.562 106 I HA 0.501 4.672 4.170 0.001 0.000 0.301 106 I C -0.701 175.328 176.117 -0.146 0.000 1.003 106 I CA -0.891 60.404 61.300 -0.010 0.000 1.127 106 I CB 1.560 39.587 38.000 0.044 0.000 1.304 106 I HN 0.313 nan 8.210 nan 0.000 0.446 107 I N 6.420 126.776 120.570 -0.356 0.000 2.389 107 I HA 0.520 4.690 4.170 0.001 0.000 0.288 107 I C -0.271 175.537 176.117 -0.515 0.000 0.999 107 I CA -0.871 60.235 61.300 -0.324 0.000 1.129 107 I CB 1.836 39.702 38.000 -0.224 0.000 1.288 107 I HN 0.583 nan 8.210 nan 0.000 0.444 108 V N 2.612 122.333 119.914 -0.322 0.000 3.074 108 V HA 0.964 5.085 4.120 0.001 0.000 0.314 108 V C -0.226 175.802 176.094 -0.110 0.000 1.117 108 V CA -0.815 61.305 62.300 -0.299 0.000 1.014 108 V CB 1.794 33.439 31.823 -0.295 0.000 1.057 108 V HN 0.725 nan 8.190 nan 0.000 0.438 109 A N 0.729 123.526 122.820 -0.037 0.000 2.317 109 A HA 0.816 5.137 4.320 0.001 0.000 0.327 109 A C -0.260 177.265 177.584 -0.099 0.000 1.178 109 A CA -0.389 51.663 52.037 0.025 0.000 0.817 109 A CB 0.812 19.890 19.000 0.130 0.000 1.189 109 A HN 1.151 nan 8.150 nan 0.000 0.489 110 c N 1.091 119.604 118.600 -0.145 0.000 2.529 110 c HA 0.876 5.446 4.570 0.001 0.000 0.329 110 c C -0.004 173.833 174.090 -0.423 0.000 1.194 110 c CA -0.475 55.560 56.329 -0.490 0.000 1.779 110 c CB 0.965 42.843 42.510 -1.054 0.000 2.322 110 c HN 0.956 nan 8.230 nan 0.000 0.500 111 E N 0.077 120.061 120.200 -0.360 0.000 2.407 111 E HA 0.585 4.936 4.350 0.001 0.000 0.279 111 E C -0.087 176.567 176.600 0.089 0.000 1.012 111 E CA -0.247 56.162 56.400 0.015 0.000 0.800 111 E CB 2.021 31.743 29.700 0.037 0.000 1.276 111 E HN 1.277 nan 8.360 nan 0.000 0.452 112 G N 1.442 110.371 108.800 0.216 0.000 2.584 112 G HA2 -0.245 3.716 3.960 0.001 0.000 0.229 112 G HA3 -0.245 3.716 3.960 0.001 0.000 0.229 112 G C -0.874 174.125 174.900 0.165 0.000 1.320 112 G CA -0.339 44.849 45.100 0.146 0.000 0.891 112 G HN 0.595 nan 8.290 nan 0.000 0.573 113 N N 1.288 120.039 118.700 0.086 0.000 2.533 113 N HA 0.527 5.268 4.740 0.001 0.000 0.289 113 N C -2.566 172.967 175.510 0.039 0.000 1.103 113 N CA -1.062 52.023 53.050 0.060 0.000 0.877 113 N CB 1.770 40.276 38.487 0.030 0.000 1.419 113 N HN 0.634 nan 8.380 nan 0.000 0.517 114 P HA -0.006 nan 4.420 nan 0.000 0.270 114 P C -1.037 176.319 177.300 0.094 0.000 1.223 114 P CA -0.126 63.004 63.100 0.050 0.000 0.785 114 P CB 0.449 32.163 31.700 0.024 0.000 0.923 115 Y N 2.104 122.365 120.300 -0.064 0.000 2.624 115 Y HA 0.329 4.880 4.550 0.001 0.000 0.354 115 Y C 0.200 176.028 175.900 -0.120 0.000 1.051 115 Y CA -0.637 57.411 58.100 -0.086 0.000 1.377 115 Y CB -0.544 37.852 38.460 -0.106 0.000 1.168 115 Y HN 0.196 nan 8.280 nan 0.000 0.525 116 V N 4.291 124.049 119.914 -0.260 0.000 3.126 116 V HA 0.767 4.887 4.120 0.001 0.000 0.314 116 V C -2.884 172.954 176.094 -0.427 0.000 1.138 116 V CA -3.357 58.761 62.300 -0.304 0.000 1.034 116 V CB 1.975 33.698 31.823 -0.166 0.000 1.075 116 V HN 0.440 nan 8.190 nan 0.000 0.442 117 P HA 0.349 nan 4.420 nan 0.000 0.271 117 P C 0.349 177.256 177.300 -0.654 0.000 1.216 117 P CA 0.145 62.804 63.100 -0.735 0.000 0.771 117 P CB 1.083 32.033 31.700 -1.250 0.000 0.864 118 V N -0.844 118.860 119.914 -0.350 0.000 3.411 118 V HA 0.387 4.508 4.120 0.001 0.000 0.287 118 V C -0.042 176.209 176.094 0.261 0.000 1.543 118 V CA 0.146 62.440 62.300 -0.010 0.000 1.028 118 V CB -0.949 30.874 31.823 0.001 0.000 0.840 118 V HN 0.665 nan 8.190 nan 0.000 0.435 119 H N -0.471 118.666 119.070 0.112 0.000 3.085 119 H HA 0.585 5.142 4.556 0.001 0.000 0.356 119 H C -2.129 173.329 175.328 0.217 0.000 1.178 119 H CA -0.815 55.382 56.048 0.247 0.000 1.214 119 H CB 1.777 31.602 29.762 0.105 0.000 1.881 119 H HN 0.085 nan 8.280 nan 0.000 0.538 120 F N 4.188 123.777 119.950 -0.602 0.000 2.411 120 F HA 0.235 4.763 4.527 0.002 0.000 0.355 120 F C 0.474 175.711 175.800 -0.939 0.000 1.117 120 F CA -0.088 57.489 58.000 -0.705 0.000 1.139 120 F CB 1.096 39.452 39.000 -1.075 0.000 1.120 120 F HN 0.817 nan 8.300 nan 0.000 0.493 121 D N 3.437 123.284 120.400 -0.922 0.000 2.202 121 D HA 0.391 5.031 4.640 0.001 0.000 0.214 121 D C -0.349 175.834 176.300 -0.194 0.000 0.967 121 D CA 1.224 54.976 54.000 -0.413 0.000 0.871 121 D CB 0.437 41.137 40.800 -0.167 0.000 1.020 121 D HN 0.606 nan 8.370 nan 0.000 0.474 122 A N -1.155 121.450 122.820 -0.358 0.000 2.549 122 A HA 0.545 4.865 4.320 0.001 0.000 0.291 122 A C -1.426 176.153 177.584 -0.008 0.000 1.034 122 A CA -0.334 51.698 52.037 -0.009 0.000 0.655 122 A CB 0.733 19.722 19.000 -0.018 0.000 1.299 122 A HN 0.153 nan 8.150 nan 0.000 0.427 123 S N -0.143 115.665 115.700 0.180 0.000 2.473 123 S HA 0.856 5.327 4.470 0.001 0.000 0.307 123 S C -0.098 174.574 174.600 0.120 0.000 1.094 123 S CA 0.046 58.353 58.200 0.178 0.000 1.070 123 S CB 0.911 64.269 63.200 0.263 0.000 1.019 123 S HN 2.270 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.991 119.914 0.128 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.370 62.300 0.118 0.000 1.235 124 V CB 0.000 31.855 31.823 0.053 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556