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 2oqf_1_C DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT XcYQSYSTMS ITAcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 1.774 121.987 120.200 0.021 0.000 2.900 2 E HA -0.089 4.082 4.350 -0.299 0.000 0.259 2 E C -0.439 176.181 176.600 0.033 0.000 0.918 2 E CA 0.705 57.122 56.400 0.027 0.000 0.960 2 E CB 0.365 30.081 29.700 0.027 0.000 0.908 2 E HN 0.465 nan 8.360 nan 0.000 0.511 3 T N 1.581 116.156 114.554 0.036 0.000 2.900 3 T HA 0.266 4.437 4.350 -0.299 0.000 0.307 3 T C 1.243 175.976 174.700 0.055 0.000 1.065 3 T CA -0.262 61.862 62.100 0.040 0.000 1.105 3 T CB 1.583 70.472 68.868 0.036 0.000 0.979 3 T HN 0.512 nan 8.240 nan 0.000 0.544 4 A N 2.047 124.902 122.820 0.059 0.000 1.940 4 A HA 0.134 4.274 4.320 -0.299 0.000 0.219 4 A C 2.663 180.315 177.584 0.113 0.000 1.176 4 A CA 1.840 53.928 52.037 0.085 0.000 0.631 4 A CB -1.503 17.539 19.000 0.070 0.000 0.814 4 A HN 1.274 nan 8.150 nan 0.000 0.446 5 A N -0.217 122.649 122.820 0.076 0.000 1.902 5 A HA 0.167 4.308 4.320 -0.299 0.000 0.217 5 A C 2.488 180.155 177.584 0.138 0.000 1.181 5 A CA 2.045 54.132 52.037 0.084 0.000 0.623 5 A CB -0.945 18.073 19.000 0.029 0.000 0.818 5 A HN 1.057 nan 8.150 nan 0.000 0.443 6 A N -0.230 122.648 122.820 0.098 0.000 1.930 6 A HA -0.123 4.018 4.320 -0.299 0.000 0.217 6 A C 2.103 179.741 177.584 0.091 0.000 1.175 6 A CA 1.935 54.024 52.037 0.087 0.000 0.627 6 A CB -0.414 18.619 19.000 0.055 0.000 0.815 6 A HN 0.577 nan 8.150 nan 0.000 0.443 7 K N -1.303 119.156 120.400 0.098 0.000 2.026 7 K HA -0.168 3.972 4.320 -0.299 0.000 0.208 7 K C 1.796 178.456 176.600 0.100 0.000 1.048 7 K CA 1.718 58.052 56.287 0.078 0.000 0.929 7 K CB -0.386 32.167 32.500 0.088 0.000 0.713 7 K HN 0.366 nan 8.250 nan 0.000 0.439 8 F N 2.165 122.154 119.950 0.066 0.000 2.095 8 F HA -0.193 4.153 4.527 -0.301 0.000 0.298 8 F C 1.793 177.648 175.800 0.093 0.000 1.104 8 F CA 1.968 60.053 58.000 0.141 0.000 1.232 8 F CB -0.065 39.016 39.000 0.135 0.000 0.987 8 F HN 0.168 nan 8.300 nan 0.000 0.475 9 E N -0.106 120.243 120.200 0.248 0.000 2.051 9 E HA -0.267 3.903 4.350 -0.299 0.000 0.192 9 E C 2.327 178.921 176.600 -0.010 0.000 0.991 9 E CA 1.403 57.878 56.400 0.125 0.000 0.799 9 E CB -0.321 29.465 29.700 0.143 0.000 0.748 9 E HN 0.378 nan 8.360 nan 0.000 0.449 10 R N 0.922 121.407 120.500 -0.024 0.000 2.083 10 R HA -0.200 3.961 4.340 -0.299 0.000 0.237 10 R C 2.179 178.390 176.300 -0.148 0.000 1.137 10 R CA 1.784 57.850 56.100 -0.056 0.000 0.951 10 R CB 0.011 30.286 30.300 -0.042 0.000 0.851 10 R HN 0.222 nan 8.270 nan 0.000 0.434 11 Q N -1.571 118.026 119.800 -0.338 0.000 2.187 11 Q HA -0.090 4.071 4.340 -0.299 0.000 0.199 11 Q C 0.996 176.374 176.000 -1.038 0.000 0.957 11 Q CA 0.946 56.334 55.803 -0.692 0.000 0.857 11 Q CB 0.371 28.533 28.738 -0.961 0.000 0.929 11 Q HN 0.616 nan 8.270 nan 0.000 0.453 12 H N -2.232 116.510 119.070 -0.548 0.000 3.622 12 H HA 0.239 4.616 4.556 -0.297 0.000 0.259 12 H C 0.026 175.140 175.328 -0.356 0.000 1.145 12 H CA -0.077 55.539 56.048 -0.719 0.000 1.178 12 H CB 0.902 30.010 29.762 -1.090 0.000 1.542 12 H HN 0.090 nan 8.280 nan 0.000 0.586 13 M N 1.847 121.401 119.600 -0.077 0.000 2.080 13 M HA 0.178 4.478 4.480 -0.299 0.000 0.350 13 M C -0.467 175.887 176.300 0.091 0.000 1.173 13 M CA -0.197 55.124 55.300 0.035 0.000 1.052 13 M CB 0.953 33.600 32.600 0.079 0.000 1.577 13 M HN 0.006 nan 8.290 nan 0.000 0.455 14 D N 1.301 121.752 120.400 0.085 0.000 2.443 14 D HA 0.337 4.797 4.640 -0.299 0.000 0.281 14 D C 0.437 176.830 176.300 0.156 0.000 1.210 14 D CA -0.025 54.041 54.000 0.110 0.000 0.875 14 D CB 0.826 41.709 40.800 0.138 0.000 1.125 14 D HN 0.406 nan 8.370 nan 0.000 0.503 15 S N 0.022 115.791 115.700 0.115 0.000 2.355 15 S HA -0.163 4.127 4.470 -0.299 0.000 0.222 15 S C 1.978 176.647 174.600 0.115 0.000 1.031 15 S CA 1.214 59.484 58.200 0.116 0.000 0.993 15 S CB -0.180 63.070 63.200 0.082 0.000 0.859 15 S HN 0.592 nan 8.310 nan 0.000 0.453 16 S N 1.597 117.349 115.700 0.087 0.000 2.537 16 S HA -0.052 4.239 4.470 -0.299 0.000 0.240 16 S C 0.841 175.471 174.600 0.050 0.000 0.981 16 S CA 0.766 59.000 58.200 0.056 0.000 0.948 16 S CB -0.904 62.318 63.200 0.037 0.000 0.759 16 S HN 0.594 nan 8.310 nan 0.000 0.531 17 T N -0.443 114.159 114.554 0.080 0.000 2.797 17 T HA 0.564 4.735 4.350 -0.299 0.000 0.279 17 T C 1.019 175.663 174.700 -0.093 0.000 0.991 17 T CA -0.178 61.917 62.100 -0.008 0.000 0.979 17 T CB 1.788 70.649 68.868 -0.012 0.000 0.943 17 T HN 0.200 nan 8.240 nan 0.000 0.444 18 S N 2.295 117.914 115.700 -0.133 0.000 2.423 18 S HA 0.357 4.648 4.470 -0.299 0.000 0.231 18 S C 0.919 175.312 174.600 -0.344 0.000 1.014 18 S CA 0.091 58.206 58.200 -0.141 0.000 0.965 18 S CB -0.368 62.780 63.200 -0.088 0.000 0.785 18 S HN 1.605 nan 8.310 nan 0.000 0.495 19 A N 0.086 122.581 122.820 -0.541 0.000 2.582 19 A HA 0.732 4.873 4.320 -0.299 0.000 0.297 19 A C -0.370 176.828 177.584 -0.644 0.000 1.059 19 A CA -0.479 51.153 52.037 -0.676 0.000 0.705 19 A CB 0.384 19.201 19.000 -0.305 0.000 1.279 19 A HN 1.055 nan 8.150 nan 0.000 0.404 20 A N 1.041 123.420 122.820 -0.735 0.000 2.567 20 A HA 0.472 4.613 4.320 -0.299 0.000 0.240 20 A C 0.876 178.280 177.584 -0.300 0.000 1.053 20 A CA 0.927 52.573 52.037 -0.652 0.000 0.755 20 A CB -0.228 18.345 19.000 -0.712 0.000 0.978 20 A HN 1.499 nan 8.150 nan 0.000 0.507 21 S N 0.753 116.350 115.700 -0.172 0.000 2.701 21 S HA 0.325 4.616 4.470 -0.299 0.000 0.242 21 S C 0.372 174.952 174.600 -0.034 0.000 1.025 21 S CA 0.333 58.479 58.200 -0.090 0.000 1.016 21 S CB 0.154 63.310 63.200 -0.073 0.000 0.977 21 S HN 0.840 nan 8.310 nan 0.000 0.546 22 S N 0.692 116.392 115.700 -0.000 0.000 2.618 22 S HA 0.451 4.741 4.470 -0.299 0.000 0.277 22 S C 0.972 175.607 174.600 0.059 0.000 1.138 22 S CA -0.164 58.056 58.200 0.034 0.000 0.844 22 S CB 1.515 64.746 63.200 0.051 0.000 1.127 22 S HN 0.189 nan 8.310 nan 0.000 0.474 23 S N 2.031 117.762 115.700 0.052 0.000 2.428 23 S HA 0.023 4.314 4.470 -0.299 0.000 0.230 23 S C 0.892 175.546 174.600 0.089 0.000 1.014 23 S CA 0.565 58.804 58.200 0.065 0.000 0.957 23 S CB -0.403 62.825 63.200 0.046 0.000 0.784 23 S HN 0.687 nan 8.310 nan 0.000 0.499 24 N N 0.474 119.221 118.700 0.077 0.000 2.322 24 N HA 0.118 4.679 4.740 -0.299 0.000 0.194 24 N C 0.798 176.343 175.510 0.058 0.000 1.126 24 N CA 0.118 53.205 53.050 0.063 0.000 0.845 24 N CB -0.188 38.317 38.487 0.029 0.000 0.976 24 N HN 0.593 nan 8.380 nan 0.000 0.475 25 Y N 1.143 121.423 120.300 -0.033 0.000 2.128 25 Y HA -0.271 4.100 4.550 -0.298 0.000 0.284 25 Y C 2.312 178.146 175.900 -0.111 0.000 1.154 25 Y CA 1.490 59.544 58.100 -0.077 0.000 1.149 25 Y CB -0.451 37.967 38.460 -0.070 0.000 0.976 25 Y HN 0.039 nan 8.280 nan 0.000 0.505 26 c N 1.070 119.739 118.600 0.115 0.000 2.429 26 c HA -0.185 4.205 4.570 -0.299 0.000 0.277 26 c C 2.555 176.551 174.090 -0.155 0.000 1.262 26 c CA 1.317 57.638 56.329 -0.014 0.000 1.733 26 c CB -1.345 41.251 42.510 0.144 0.000 2.010 26 c HN 0.653 nan 8.230 nan 0.000 0.483 27 N N 0.581 119.280 118.700 -0.001 0.000 2.069 27 N HA -0.196 4.364 4.740 -0.299 0.000 0.191 27 N C 1.769 177.228 175.510 -0.086 0.000 1.031 27 N CA 1.397 54.473 53.050 0.043 0.000 0.852 27 N CB -0.736 37.801 38.487 0.083 0.000 1.018 27 N HN 0.679 nan 8.380 nan 0.000 0.423 28 Q N -0.577 119.131 119.800 -0.152 0.000 2.167 28 Q HA 0.033 4.193 4.340 -0.299 0.000 0.202 28 Q C 1.663 177.475 176.000 -0.314 0.000 0.970 28 Q CA 0.910 56.593 55.803 -0.201 0.000 0.855 28 Q CB 0.163 28.781 28.738 -0.199 0.000 0.911 28 Q HN 0.191 nan 8.270 nan 0.000 0.438 29 M N -0.752 118.547 119.600 -0.502 0.000 2.357 29 M HA -0.005 4.296 4.480 -0.299 0.000 0.266 29 M C 1.884 177.978 176.300 -0.344 0.000 1.095 29 M CA 0.823 55.742 55.300 -0.634 0.000 1.156 29 M CB -0.264 31.553 32.600 -1.305 0.000 1.365 29 M HN 0.340 nan 8.290 nan 0.000 0.447 30 M N -0.205 119.235 119.600 -0.267 0.000 2.229 30 M HA -0.163 4.137 4.480 -0.299 0.000 0.264 30 M C 2.018 178.254 176.300 -0.107 0.000 1.063 30 M CA 1.370 56.559 55.300 -0.185 0.000 1.114 30 M CB -1.136 31.153 32.600 -0.517 0.000 1.387 30 M HN 0.236 nan 8.290 nan 0.000 0.420 31 K N 0.678 121.016 120.400 -0.102 0.000 1.984 31 K HA -0.124 4.016 4.320 -0.299 0.000 0.209 31 K C 2.073 178.633 176.600 -0.067 0.000 1.046 31 K CA 1.981 58.236 56.287 -0.055 0.000 0.934 31 K CB -0.004 32.465 32.500 -0.053 0.000 0.717 31 K HN 0.345 nan 8.250 nan 0.000 0.438 32 S N 0.034 115.670 115.700 -0.106 0.000 2.481 32 S HA 0.032 4.322 4.470 -0.299 0.000 0.231 32 S C 1.375 175.927 174.600 -0.080 0.000 0.996 32 S CA 0.274 58.417 58.200 -0.095 0.000 0.942 32 S CB 0.034 63.159 63.200 -0.126 0.000 0.768 32 S HN 0.181 nan 8.310 nan 0.000 0.520 33 R N 1.844 122.298 120.500 -0.075 0.000 2.391 33 R HA 0.258 4.418 4.340 -0.299 0.000 0.249 33 R C -0.288 175.992 176.300 -0.034 0.000 0.957 33 R CA -0.138 55.937 56.100 -0.042 0.000 1.093 33 R CB -1.293 29.012 30.300 0.008 0.000 1.156 33 R HN 0.427 nan 8.270 nan 0.000 0.526 34 N N 0.584 119.267 118.700 -0.027 0.000 2.725 34 N HA -0.189 4.371 4.740 -0.299 0.000 0.251 34 N C 0.117 175.624 175.510 -0.004 0.000 1.031 34 N CA 0.642 53.686 53.050 -0.009 0.000 0.720 34 N CB -1.597 36.885 38.487 -0.008 0.000 0.930 34 N HN 0.329 nan 8.380 nan 0.000 0.543 35 L N -1.054 120.167 121.223 -0.004 0.000 2.808 35 L HA 0.161 4.321 4.340 -0.299 0.000 0.246 35 L C 1.225 178.137 176.870 0.070 0.000 1.153 35 L CA 0.716 55.558 54.840 0.003 0.000 0.956 35 L CB 0.286 42.317 42.059 -0.047 0.000 1.270 35 L HN 0.304 nan 8.230 nan 0.000 0.528 36 T N -5.257 109.359 114.554 0.102 0.000 3.331 36 T HA 0.236 4.406 4.350 -0.299 0.000 0.282 36 T C 1.141 175.984 174.700 0.239 0.000 1.010 36 T CA -0.549 61.668 62.100 0.196 0.000 0.928 36 T CB 0.399 69.383 68.868 0.193 0.000 1.154 36 T HN -0.114 nan 8.240 nan 0.000 0.516 37 K N 2.081 122.579 120.400 0.163 0.000 1.997 37 K HA 0.060 4.200 4.320 -0.299 0.000 0.212 37 K C 1.480 178.209 176.600 0.215 0.000 1.033 37 K CA 1.235 57.615 56.287 0.156 0.000 0.950 37 K CB -0.368 32.178 32.500 0.076 0.000 0.751 37 K HN 0.366 nan 8.250 nan 0.000 0.444 38 D N 0.290 120.730 120.400 0.067 0.000 2.277 38 D HA -0.054 4.406 4.640 -0.299 0.000 0.208 38 D C 0.711 176.760 176.300 -0.420 0.000 0.962 38 D CA 0.507 54.458 54.000 -0.082 0.000 0.865 38 D CB 0.600 41.354 40.800 -0.077 0.000 0.939 38 D HN 0.098 nan 8.370 nan 0.000 0.510 39 R N -0.266 120.095 120.500 -0.232 0.000 2.629 39 R HA 0.235 4.395 4.340 -0.299 0.000 0.266 39 R C -1.634 174.699 176.300 0.056 0.000 1.051 39 R CA -0.622 55.318 56.100 -0.268 0.000 0.895 39 R CB 1.426 31.636 30.300 -0.150 0.000 1.246 39 R HN -0.122 nan 8.270 nan 0.000 0.459 40 c N 3.448 122.131 118.600 0.137 0.000 2.619 40 c HA 0.161 4.552 4.570 -0.299 0.000 0.389 40 c C 0.577 174.761 174.090 0.157 0.000 1.314 40 c CA -0.233 56.219 56.329 0.206 0.000 1.678 40 c CB -0.638 41.957 42.510 0.142 0.000 2.398 40 c HN 0.617 nan 8.230 nan 0.000 0.582 41 K N 5.422 125.944 120.400 0.203 0.000 2.382 41 K HA 0.090 4.231 4.320 -0.299 0.000 0.286 41 K C -1.551 175.190 176.600 0.234 0.000 1.062 41 K CA -0.794 55.586 56.287 0.155 0.000 1.000 41 K CB 0.697 33.253 32.500 0.094 0.000 0.954 41 K HN 0.366 nan 8.250 nan 0.000 0.470 42 P HA -0.106 nan 4.420 nan 0.000 0.218 42 P C -0.634 176.776 177.300 0.184 0.000 1.149 42 P CA 0.548 63.724 63.100 0.126 0.000 0.817 42 P CB 0.349 32.088 31.700 0.065 0.000 0.785 43 V N -0.820 119.184 119.914 0.150 0.000 2.808 43 V HA 0.523 4.464 4.120 -0.299 0.000 0.308 43 V C -0.863 175.255 176.094 0.039 0.000 1.099 43 V CA -0.622 61.747 62.300 0.115 0.000 0.920 43 V CB 2.087 33.962 31.823 0.086 0.000 1.014 43 V HN -0.074 nan 8.190 nan 0.000 0.425 44 N N 1.005 119.684 118.700 -0.035 0.000 2.516 44 N HA 0.590 5.150 4.740 -0.299 0.000 0.268 44 N C -1.307 174.005 175.510 -0.330 0.000 1.096 44 N CA -0.265 52.654 53.050 -0.218 0.000 0.954 44 N CB 2.359 40.630 38.487 -0.361 0.000 1.676 44 N HN 0.666 nan 8.380 nan 0.000 0.490 45 T N 2.532 116.774 114.554 -0.520 0.000 2.807 45 T HA 0.506 4.676 4.350 -0.299 0.000 0.279 45 T C -0.877 173.349 174.700 -0.791 0.000 0.993 45 T CA -0.211 61.529 62.100 -0.600 0.000 0.970 45 T CB 0.223 68.612 68.868 -0.799 0.000 0.950 45 T HN 0.244 nan 8.240 nan 0.000 0.441 46 F N 1.731 121.492 119.950 -0.315 0.000 2.420 46 F HA 0.515 4.861 4.527 -0.300 0.000 0.342 46 F C 0.261 175.761 175.800 -0.500 0.000 1.113 46 F CA -0.973 56.820 58.000 -0.345 0.000 1.059 46 F CB 1.174 40.064 39.000 -0.184 0.000 1.128 46 F HN 0.180 nan 8.300 nan 0.000 0.475 47 V N 3.671 123.421 119.914 -0.274 0.000 2.439 47 V HA 0.178 4.118 4.120 -0.299 0.000 0.282 47 V C 0.068 176.007 176.094 -0.260 0.000 1.039 47 V CA -0.762 61.405 62.300 -0.222 0.000 0.913 47 V CB 0.861 32.669 31.823 -0.025 0.000 0.983 47 V HN 0.650 nan 8.190 nan 0.000 0.460 48 H N 3.940 123.041 119.070 0.051 0.000 2.498 48 H HA 0.457 4.832 4.556 -0.301 0.000 0.239 48 H C -0.182 175.169 175.328 0.038 0.000 1.586 48 H CA -0.234 55.836 56.048 0.036 0.000 1.164 48 H CB 0.302 30.061 29.762 -0.005 0.000 1.597 48 H HN 0.633 nan 8.280 nan 0.000 0.516 49 E N 0.637 120.906 120.200 0.116 0.000 2.393 49 E HA 0.249 4.420 4.350 -0.299 0.000 0.265 49 E C 0.165 176.817 176.600 0.086 0.000 0.941 49 E CA -0.820 55.638 56.400 0.095 0.000 0.801 49 E CB 1.582 31.334 29.700 0.085 0.000 1.313 49 E HN 0.310 nan 8.360 nan 0.000 0.435 50 S N -0.092 115.651 115.700 0.072 0.000 2.589 50 S HA 0.047 4.338 4.470 -0.299 0.000 0.265 50 S C 1.192 175.834 174.600 0.071 0.000 1.342 50 S CA -0.489 57.750 58.200 0.064 0.000 1.005 50 S CB 0.563 63.794 63.200 0.050 0.000 0.909 50 S HN 0.508 nan 8.310 nan 0.000 0.555 51 L N 1.774 123.038 121.223 0.068 0.000 2.046 51 L HA 0.058 4.219 4.340 -0.299 0.000 0.208 51 L C 2.635 179.534 176.870 0.048 0.000 1.077 51 L CA 2.251 57.135 54.840 0.072 0.000 0.747 51 L CB -1.422 40.676 42.059 0.065 0.000 0.896 51 L HN 0.955 nan 8.230 nan 0.000 0.432 52 A N -0.802 122.040 122.820 0.037 0.000 1.883 52 A HA -0.245 3.895 4.320 -0.299 0.000 0.217 52 A C 2.022 179.620 177.584 0.022 0.000 1.186 52 A CA 2.031 54.082 52.037 0.024 0.000 0.624 52 A CB -0.866 18.148 19.000 0.024 0.000 0.822 52 A HN 0.499 nan 8.150 nan 0.000 0.444 53 D N -0.497 119.924 120.400 0.035 0.000 2.117 53 D HA -0.088 4.373 4.640 -0.299 0.000 0.197 53 D C 2.056 178.378 176.300 0.035 0.000 0.987 53 D CA 1.354 55.377 54.000 0.038 0.000 0.829 53 D CB -0.336 40.494 40.800 0.050 0.000 0.961 53 D HN 0.204 nan 8.370 nan 0.000 0.460 54 V N 0.640 120.585 119.914 0.052 0.000 2.358 54 V HA -0.218 3.722 4.120 -0.299 0.000 0.246 54 V C 2.415 178.496 176.094 -0.021 0.000 1.047 54 V CA 1.466 63.799 62.300 0.056 0.000 1.035 54 V CB -0.459 31.450 31.823 0.142 0.000 0.658 54 V HN 0.197 nan 8.190 nan 0.000 0.452 55 Q N -0.188 119.592 119.800 -0.034 0.000 2.170 55 Q HA -0.146 4.015 4.340 -0.299 0.000 0.203 55 Q C 2.269 178.207 176.000 -0.103 0.000 0.976 55 Q CA 1.577 57.324 55.803 -0.092 0.000 0.858 55 Q CB -0.363 28.340 28.738 -0.058 0.000 0.907 55 Q HN 0.674 nan 8.270 nan 0.000 0.433 56 A N 0.110 122.894 122.820 -0.061 0.000 2.172 56 A HA -0.067 4.074 4.320 -0.299 0.000 0.216 56 A C 2.097 179.618 177.584 -0.105 0.000 1.154 56 A CA 0.662 52.663 52.037 -0.060 0.000 0.701 56 A CB -0.216 18.776 19.000 -0.013 0.000 0.789 56 A HN 0.196 nan 8.150 nan 0.000 0.465 57 V N -1.167 118.672 119.914 -0.125 0.000 2.626 57 V HA -0.258 3.682 4.120 -0.299 0.000 0.252 57 V C 2.293 178.224 176.094 -0.273 0.000 1.067 57 V CA 1.728 63.934 62.300 -0.157 0.000 1.081 57 V CB -0.924 30.842 31.823 -0.096 0.000 0.686 57 V HN 0.710 nan 8.190 nan 0.000 0.468 58 c N 0.886 119.261 118.600 -0.375 0.000 2.443 58 c HA -0.047 4.344 4.570 -0.299 0.000 0.290 58 c C 2.371 176.009 174.090 -0.754 0.000 1.476 58 c CA 1.154 57.056 56.329 -0.712 0.000 1.772 58 c CB -1.592 40.589 42.510 -0.547 0.000 1.714 58 c HN 0.714 nan 8.230 nan 0.000 0.562 59 S N -1.482 113.989 115.700 -0.382 0.000 2.664 59 S HA 0.284 4.574 4.470 -0.299 0.000 0.245 59 S C 0.168 174.701 174.600 -0.112 0.000 1.019 59 S CA -0.447 57.630 58.200 -0.206 0.000 0.996 59 S CB 0.026 63.180 63.200 -0.076 0.000 0.878 59 S HN 0.708 nan 8.310 nan 0.000 0.493 60 Q N 0.831 120.518 119.800 -0.189 0.000 3.079 60 Q HA 0.460 4.621 4.340 -0.299 0.000 0.199 60 Q C -0.798 175.149 176.000 -0.088 0.000 1.156 60 Q CA -1.018 54.563 55.803 -0.370 0.000 0.442 60 Q CB 0.193 28.399 28.738 -0.885 0.000 5.300 60 Q HN 0.145 nan 8.270 nan 0.000 0.308 61 K N 2.187 122.438 120.400 -0.248 0.000 2.363 61 K HA 0.057 4.197 4.320 -0.299 0.000 0.289 61 K C -0.687 175.930 176.600 0.029 0.000 1.063 61 K CA 0.075 56.370 56.287 0.013 0.000 0.967 61 K CB -0.102 32.399 32.500 0.002 0.000 0.987 61 K HN 0.267 nan 8.250 nan 0.000 0.473 62 N N 3.580 122.272 118.700 -0.013 0.000 2.438 62 N HA 0.080 4.640 4.740 -0.299 0.000 0.267 62 N C -1.018 174.335 175.510 -0.262 0.000 1.222 62 N CA -0.140 52.686 53.050 -0.374 0.000 0.930 62 N CB 0.268 38.617 38.487 -0.230 0.000 1.083 62 N HN 0.327 nan 8.380 nan 0.000 0.476 63 V N 0.475 120.199 119.914 -0.317 0.000 3.102 63 V HA 0.894 4.835 4.120 -0.299 0.000 0.312 63 V C 0.116 176.097 176.094 -0.188 0.000 1.135 63 V CA -1.470 60.716 62.300 -0.190 0.000 1.022 63 V CB 1.060 32.800 31.823 -0.138 0.000 1.056 63 V HN 0.658 nan 8.190 nan 0.000 0.436 64 A N 0.757 123.503 122.820 -0.125 0.000 2.440 64 A HA 0.516 4.656 4.320 -0.299 0.000 0.251 64 A C 0.466 177.994 177.584 -0.094 0.000 1.089 64 A CA -0.080 51.896 52.037 -0.102 0.000 0.779 64 A CB -0.269 18.688 19.000 -0.071 0.000 1.022 64 A HN 1.133 nan 8.150 nan 0.000 0.492 65 c N 1.599 120.148 118.600 -0.085 0.000 2.580 65 c HA 0.190 4.580 4.570 -0.299 0.000 0.371 65 c C 2.052 176.115 174.090 -0.045 0.000 1.308 65 c CA -0.452 55.839 56.329 -0.064 0.000 2.428 65 c CB 0.288 42.762 42.510 -0.060 0.000 2.529 65 c HN 1.045 nan 8.230 nan 0.000 0.657 66 K N 1.582 121.965 120.400 -0.028 0.000 2.152 66 K HA -0.145 3.996 4.320 -0.299 0.000 0.206 66 K C 1.639 178.227 176.600 -0.020 0.000 1.048 66 K CA 1.719 57.996 56.287 -0.017 0.000 0.933 66 K CB -0.209 32.293 32.500 0.004 0.000 0.721 66 K HN 0.739 nan 8.250 nan 0.000 0.447 67 N N -0.243 118.439 118.700 -0.030 0.000 2.571 67 N HA -0.069 4.491 4.740 -0.299 0.000 0.189 67 N C 1.062 176.552 175.510 -0.033 0.000 1.154 67 N CA 0.962 53.992 53.050 -0.033 0.000 0.907 67 N CB 0.572 39.031 38.487 -0.047 0.000 0.977 67 N HN 0.292 nan 8.380 nan 0.000 0.449 68 G N 0.238 109.017 108.800 -0.036 0.000 2.234 68 G HA2 -0.279 3.501 3.960 -0.299 0.000 0.235 68 G HA3 -0.279 3.501 3.960 -0.299 0.000 0.235 68 G C -0.115 174.761 174.900 -0.042 0.000 0.997 68 G CA -0.173 44.906 45.100 -0.035 0.000 0.623 68 G HN 0.482 nan 8.290 nan 0.000 0.514 69 Q N 1.796 121.568 119.800 -0.045 0.000 2.327 69 Q HA 0.504 4.665 4.340 -0.299 0.000 0.254 69 Q C 1.016 176.977 176.000 -0.064 0.000 0.952 69 Q CA 0.448 56.224 55.803 -0.046 0.000 0.884 69 Q CB 0.983 29.697 28.738 -0.039 0.000 1.224 69 Q HN 0.557 nan 8.270 nan 0.000 0.422 73 Y N 0.714 120.949 120.300 -0.108 0.000 2.433 73 Y HA 0.564 4.928 4.550 -0.311 0.000 0.337 73 Y C -0.161 175.650 175.900 -0.148 0.000 1.026 73 Y CA -0.357 57.670 58.100 -0.121 0.000 1.037 73 Y CB 1.531 39.914 38.460 -0.128 0.000 1.245 73 Y HN 0.673 nan 8.280 nan 0.000 0.443 74 Q N 2.184 121.963 119.800 -0.036 0.000 2.271 74 Q HA 0.451 4.611 4.340 -0.299 0.000 0.258 74 Q C -0.402 175.536 176.000 -0.104 0.000 0.936 74 Q CA -0.797 54.963 55.803 -0.070 0.000 0.909 74 Q CB 1.141 29.826 28.738 -0.089 0.000 1.253 74 Q HN 0.786 nan 8.270 nan 0.000 0.440 75 S N 3.245 118.925 115.700 -0.033 0.000 2.549 75 S HA -0.006 4.284 4.470 -0.299 0.000 0.286 75 S C 0.433 175.081 174.600 0.080 0.000 1.314 75 S CA -0.236 57.956 58.200 -0.014 0.000 1.062 75 S CB 0.338 63.593 63.200 0.091 0.000 0.865 75 S HN 0.654 nan 8.310 nan 0.000 0.498 76 Y N 2.475 122.849 120.300 0.123 0.000 2.274 76 Y HA 0.010 4.586 4.550 0.043 0.000 0.290 76 Y C 1.851 177.886 175.900 0.224 0.000 1.145 76 Y CA 0.815 58.984 58.100 0.116 0.000 1.203 76 Y CB -0.869 37.637 38.460 0.076 0.000 0.984 76 Y HN 0.888 nan 8.280 nan 0.000 0.533 77 S N -0.872 115.042 115.700 0.358 0.000 2.621 77 S HA 0.496 4.786 4.470 -0.299 0.000 0.302 77 S C 0.131 174.770 174.600 0.065 0.000 1.093 77 S CA -0.548 57.785 58.200 0.223 0.000 1.017 77 S CB 1.759 65.040 63.200 0.136 0.000 1.077 77 S HN 0.241 nan 8.310 nan 0.000 0.517 78 T N -0.002 114.428 114.554 -0.207 0.000 2.802 78 T HA 0.529 4.699 4.350 -0.299 0.000 0.305 78 T C -0.019 174.634 174.700 -0.078 0.000 1.053 78 T CA -0.475 61.438 62.100 -0.312 0.000 1.058 78 T CB -0.147 68.531 68.868 -0.316 0.000 0.988 78 T HN 0.710 nan 8.240 nan 0.000 0.539 79 M N 1.288 120.868 119.600 -0.033 0.000 2.550 79 M HA 0.354 4.655 4.480 -0.299 0.000 0.292 79 M C 0.009 176.334 176.300 0.042 0.000 1.221 79 M CA -0.894 54.423 55.300 0.028 0.000 0.873 79 M CB 2.658 35.297 32.600 0.064 0.000 1.727 79 M HN 0.765 nan 8.290 nan 0.000 0.459 80 S N 3.073 118.815 115.700 0.069 0.000 2.481 80 S HA 0.456 4.746 4.470 -0.299 0.000 0.282 80 S C -0.637 174.065 174.600 0.171 0.000 1.243 80 S CA -0.467 57.799 58.200 0.110 0.000 1.078 80 S CB -0.589 62.680 63.200 0.116 0.000 0.916 80 S HN 0.507 nan 8.310 nan 0.000 0.495 81 I N 2.150 122.803 120.570 0.139 0.000 2.892 81 I HA 0.707 4.697 4.170 -0.299 0.000 0.306 81 I C -0.706 175.473 176.117 0.105 0.000 1.078 81 I CA -0.784 60.552 61.300 0.059 0.000 1.032 81 I CB 2.556 40.566 38.000 0.016 0.000 1.229 81 I HN 0.300 nan 8.210 nan 0.000 0.435 82 T N 3.343 117.927 114.554 0.050 0.000 2.833 82 T HA 0.690 4.860 4.350 -0.299 0.000 0.297 82 T C -0.105 174.651 174.700 0.094 0.000 1.015 82 T CA -0.467 61.688 62.100 0.092 0.000 0.963 82 T CB 1.187 70.101 68.868 0.076 0.000 0.955 82 T HN 0.859 nan 8.240 nan 0.000 0.449 83 A N 2.043 124.901 122.820 0.064 0.000 2.388 83 A HA 0.570 4.711 4.320 -0.299 0.000 0.257 83 A C 0.159 177.813 177.584 0.116 0.000 1.095 83 A CA -0.501 51.567 52.037 0.052 0.000 0.791 83 A CB 0.062 19.093 19.000 0.052 0.000 1.029 83 A HN 0.946 nan 8.150 nan 0.000 0.489 84 c N 1.828 120.495 118.600 0.112 0.000 2.340 84 c HA 0.726 5.117 4.570 -0.299 0.000 0.323 84 c C 0.396 174.629 174.090 0.237 0.000 1.260 84 c CA -0.491 55.947 56.329 0.180 0.000 1.464 84 c CB 0.425 42.993 42.510 0.096 0.000 2.156 84 c HN 0.963 nan 8.230 nan 0.000 0.476 85 R N 2.140 122.810 120.500 0.284 0.000 2.480 85 R HA 0.341 4.501 4.340 -0.299 0.000 0.306 85 R C -0.214 176.192 176.300 0.177 0.000 0.958 85 R CA -0.276 55.956 56.100 0.221 0.000 0.861 85 R CB 0.950 31.321 30.300 0.118 0.000 1.171 85 R HN 0.886 nan 8.270 nan 0.000 0.445 86 E N 2.735 122.947 120.200 0.020 0.000 2.465 86 E HA -0.034 4.137 4.350 -0.299 0.000 0.260 86 E C -0.315 176.195 176.600 -0.151 0.000 0.980 86 E CA 0.142 56.340 56.400 -0.337 0.000 0.927 86 E CB 0.712 30.220 29.700 -0.320 0.000 0.934 86 E HN 0.663 nan 8.360 nan 0.000 0.459 87 T N 0.987 115.445 114.554 -0.160 0.000 2.788 87 T HA 0.271 4.441 4.350 -0.299 0.000 0.280 87 T C 1.302 175.964 174.700 -0.063 0.000 0.984 87 T CA -0.276 61.781 62.100 -0.071 0.000 0.972 87 T CB 1.384 70.221 68.868 -0.052 0.000 1.039 87 T HN 0.487 nan 8.240 nan 0.000 0.530 88 G N -0.005 108.775 108.800 -0.034 0.000 2.471 88 G HA2 -0.098 3.682 3.960 -0.299 0.000 0.219 88 G HA3 -0.098 3.682 3.960 -0.299 0.000 0.219 88 G C 1.490 176.373 174.900 -0.029 0.000 1.125 88 G CA 0.734 45.819 45.100 -0.026 0.000 0.775 88 G HN 0.995 nan 8.290 nan 0.000 0.548 89 S N -0.781 114.899 115.700 -0.034 0.000 2.540 89 S HA 0.329 4.619 4.470 -0.299 0.000 0.218 89 S C 0.935 175.510 174.600 -0.041 0.000 0.977 89 S CA 0.235 58.418 58.200 -0.029 0.000 0.918 89 S CB 0.216 63.403 63.200 -0.021 0.000 0.806 89 S HN 0.142 nan 8.310 nan 0.000 0.496 90 S N 2.040 117.699 115.700 -0.068 0.000 2.533 90 S HA 0.320 4.610 4.470 -0.299 0.000 0.282 90 S C -0.427 174.146 174.600 -0.045 0.000 1.304 90 S CA -0.303 57.844 58.200 -0.089 0.000 1.063 90 S CB 0.287 63.379 63.200 -0.181 0.000 0.881 90 S HN 0.574 nan 8.310 nan 0.000 0.493 91 K N 4.315 124.702 120.400 -0.021 0.000 2.541 91 K HA 0.180 4.321 4.320 -0.299 0.000 0.250 91 K C -1.333 175.296 176.600 0.048 0.000 0.950 91 K CA -0.756 55.544 56.287 0.021 0.000 0.805 91 K CB 0.979 33.486 32.500 0.012 0.000 1.166 91 K HN 0.740 nan 8.250 nan 0.000 0.430 92 Y N 5.862 126.150 120.300 -0.020 0.000 2.702 92 Y HA 0.016 4.386 4.550 -0.300 0.000 0.336 92 Y C -1.404 174.495 175.900 -0.003 0.000 1.235 92 Y CA -0.469 57.627 58.100 -0.006 0.000 1.492 92 Y CB 0.850 39.310 38.460 -0.000 0.000 1.308 92 Y HN 0.552 nan 8.280 nan 0.000 0.589 93 P HA 0.046 nan 4.420 nan 0.000 0.255 93 P C -0.914 176.153 177.300 -0.388 0.000 1.248 93 P CA 0.517 62.965 63.100 -1.087 0.000 0.807 93 P CB 0.039 31.137 31.700 -1.003 0.000 1.150 94 N N 0.303 118.884 118.700 -0.198 0.000 3.178 94 N HA 0.106 4.667 4.740 -0.299 0.000 0.300 94 N C -0.234 175.247 175.510 -0.048 0.000 1.242 94 N CA -0.371 52.623 53.050 -0.095 0.000 1.192 94 N CB -0.490 37.956 38.487 -0.068 0.000 1.463 94 N HN 0.119 nan 8.380 nan 0.000 0.539 95 c N 1.447 120.040 118.600 -0.010 0.000 2.653 95 c HA 0.455 4.845 4.570 -0.299 0.000 0.421 95 c C 1.093 175.173 174.090 -0.016 0.000 1.334 95 c CA -0.814 55.513 56.329 -0.003 0.000 1.885 95 c CB -1.100 41.502 42.510 0.154 0.000 2.645 95 c HN 0.546 nan 8.230 nan 0.000 0.601 96 A N 3.090 125.800 122.820 -0.184 0.000 2.355 96 A HA 0.829 4.969 4.320 -0.299 0.000 0.317 96 A C -1.331 176.081 177.584 -0.286 0.000 1.094 96 A CA -0.377 51.604 52.037 -0.093 0.000 0.764 96 A CB 0.717 19.681 19.000 -0.059 0.000 1.230 96 A HN 0.818 nan 8.150 nan 0.000 0.448 97 Y N 0.612 120.932 120.300 0.034 0.000 2.499 97 Y HA 0.486 4.857 4.550 -0.299 0.000 0.347 97 Y C 0.335 176.266 175.900 0.051 0.000 0.987 97 Y CA -0.631 57.498 58.100 0.048 0.000 1.044 97 Y CB 2.172 40.672 38.460 0.065 0.000 1.245 97 Y HN 0.700 nan 8.280 nan 0.000 0.461 98 K N 1.254 121.769 120.400 0.191 0.000 2.249 98 K HA 0.387 4.528 4.320 -0.299 0.000 0.280 98 K C -0.925 175.776 176.600 0.168 0.000 1.033 98 K CA -0.168 56.203 56.287 0.140 0.000 0.946 98 K CB 0.711 33.267 32.500 0.093 0.000 1.005 98 K HN 0.698 nan 8.250 nan 0.000 0.469 99 T N 2.806 117.442 114.554 0.135 0.000 2.771 99 T HA 0.248 4.419 4.350 -0.299 0.000 0.281 99 T C -0.960 173.789 174.700 0.082 0.000 0.982 99 T CA -0.435 61.744 62.100 0.132 0.000 0.978 99 T CB 1.274 70.224 68.868 0.137 0.000 0.930 99 T HN 0.517 nan 8.240 nan 0.000 0.447 100 T N 3.531 118.128 114.554 0.073 0.000 3.064 100 T HA 0.289 4.460 4.350 -0.299 0.000 0.367 100 T C -0.210 174.507 174.700 0.028 0.000 1.202 100 T CA -0.774 61.354 62.100 0.046 0.000 1.133 100 T CB 1.105 70.006 68.868 0.055 0.000 1.074 100 T HN 0.442 nan 8.240 nan 0.000 0.519 101 Q N 2.387 122.186 119.800 -0.002 0.000 2.373 101 Q HA 0.677 4.837 4.340 -0.299 0.000 0.255 101 Q C -0.602 175.399 176.000 0.002 0.000 0.980 101 Q CA 0.011 55.802 55.803 -0.019 0.000 0.882 101 Q CB 0.599 29.296 28.738 -0.069 0.000 1.249 101 Q HN 0.894 nan 8.270 nan 0.000 0.438 102 A N 3.393 126.222 122.820 0.014 0.000 2.569 102 A HA 0.550 4.691 4.320 -0.299 0.000 0.292 102 A C -1.709 175.887 177.584 0.021 0.000 1.032 102 A CA -0.962 51.084 52.037 0.017 0.000 0.669 102 A CB 1.006 20.022 19.000 0.027 0.000 1.290 102 A HN 0.786 nan 8.150 nan 0.000 0.422 103 N N 0.791 119.494 118.700 0.005 0.000 2.511 103 N HA 0.648 5.209 4.740 -0.299 0.000 0.249 103 N C -0.844 174.643 175.510 -0.038 0.000 0.971 103 N CA -0.281 52.763 53.050 -0.010 0.000 0.938 103 N CB 1.515 39.988 38.487 -0.023 0.000 1.131 103 N HN 0.522 nan 8.380 nan 0.000 0.505 104 K N 0.364 120.744 120.400 -0.034 0.000 2.433 104 K HA 0.470 4.611 4.320 -0.299 0.000 0.252 104 K C -1.069 175.483 176.600 -0.080 0.000 1.015 104 K CA -0.813 55.446 56.287 -0.047 0.000 0.860 104 K CB 0.849 33.380 32.500 0.051 0.000 1.359 104 K HN 0.475 nan 8.250 nan 0.000 0.452 105 H N 0.353 119.456 119.070 0.056 0.000 2.629 105 H HA 0.347 4.709 4.556 -0.324 0.000 0.357 105 H C 0.047 175.400 175.328 0.041 0.000 1.121 105 H CA -0.275 55.800 56.048 0.047 0.000 1.406 105 H CB 0.323 30.104 29.762 0.032 0.000 1.456 105 H HN 0.433 nan 8.280 nan 0.000 0.579 106 I N -0.072 120.585 120.570 0.146 0.000 2.607 106 I HA 0.513 4.503 4.170 -0.299 0.000 0.305 106 I C -0.723 175.340 176.117 -0.090 0.000 0.995 106 I CA -0.857 60.468 61.300 0.042 0.000 1.148 106 I CB 1.582 39.676 38.000 0.158 0.000 1.323 106 I HN 0.382 nan 8.210 nan 0.000 0.461 107 I N 5.783 126.179 120.570 -0.290 0.000 2.389 107 I HA 0.508 4.499 4.170 -0.299 0.000 0.288 107 I C -0.428 175.456 176.117 -0.389 0.000 0.999 107 I CA -0.942 60.205 61.300 -0.256 0.000 1.129 107 I CB 1.917 39.794 38.000 -0.205 0.000 1.288 107 I HN 0.558 nan 8.210 nan 0.000 0.444 108 V N 2.765 122.554 119.914 -0.209 0.000 2.823 108 V HA 0.905 4.845 4.120 -0.299 0.000 0.312 108 V C -0.007 176.051 176.094 -0.060 0.000 1.072 108 V CA -0.772 61.428 62.300 -0.166 0.000 0.937 108 V CB 1.663 33.405 31.823 -0.135 0.000 1.013 108 V HN 0.749 nan 8.190 nan 0.000 0.430 109 A N 2.122 124.941 122.820 -0.002 0.000 2.354 109 A HA 0.732 4.872 4.320 -0.299 0.000 0.269 109 A C 0.025 177.554 177.584 -0.091 0.000 1.109 109 A CA -0.220 51.822 52.037 0.008 0.000 0.800 109 A CB 0.292 19.323 19.000 0.052 0.000 1.045 109 A HN 1.193 nan 8.150 nan 0.000 0.489 110 c N 0.892 119.413 118.600 -0.131 0.000 2.614 110 c HA 0.890 5.281 4.570 -0.299 0.000 0.320 110 c C -0.050 173.813 174.090 -0.379 0.000 1.200 110 c CA -0.445 55.617 56.329 -0.446 0.000 1.700 110 c CB 1.268 43.243 42.510 -0.891 0.000 2.275 110 c HN 0.978 nan 8.230 nan 0.000 0.492 111 E N 0.657 120.635 120.200 -0.370 0.000 2.375 111 E HA 0.540 4.711 4.350 -0.299 0.000 0.280 111 E C -0.355 176.273 176.600 0.048 0.000 0.972 111 E CA 0.234 56.615 56.400 -0.032 0.000 0.782 111 E CB 2.066 31.765 29.700 -0.003 0.000 1.229 111 E HN 1.482 nan 8.360 nan 0.000 0.439 112 G N 2.526 111.450 108.800 0.207 0.000 2.631 112 G HA2 -0.178 3.603 3.960 -0.299 0.000 0.504 112 G HA3 -0.178 3.603 3.960 -0.299 0.000 0.504 112 G C -1.131 173.875 174.900 0.177 0.000 1.306 112 G CA -0.261 44.924 45.100 0.143 0.000 0.897 112 G HN 0.643 nan 8.290 nan 0.000 0.520 113 N N 1.072 119.828 118.700 0.093 0.000 2.576 113 N HA 0.506 5.067 4.740 -0.299 0.000 0.269 113 N C -2.056 173.480 175.510 0.045 0.000 1.058 113 N CA -1.049 52.042 53.050 0.068 0.000 0.860 113 N CB 1.417 39.925 38.487 0.036 0.000 1.249 113 N HN 0.672 nan 8.380 nan 0.000 0.525 114 P HA 0.110 nan 4.420 nan 0.000 0.274 114 P C -1.162 176.195 177.300 0.096 0.000 1.231 114 P CA -0.159 62.975 63.100 0.056 0.000 0.790 114 P CB 0.772 32.489 31.700 0.028 0.000 0.951 115 Y N 2.396 122.662 120.300 -0.057 0.000 2.585 115 Y HA 0.348 4.715 4.550 -0.304 0.000 0.354 115 Y C 0.120 175.954 175.900 -0.110 0.000 1.024 115 Y CA -0.412 57.641 58.100 -0.078 0.000 1.321 115 Y CB -0.283 38.121 38.460 -0.093 0.000 1.151 115 Y HN 0.241 nan 8.280 nan 0.000 0.525 116 V N 4.279 124.009 119.914 -0.307 0.000 3.078 116 V HA 0.734 4.674 4.120 -0.299 0.000 0.311 116 V C -2.901 172.938 176.094 -0.426 0.000 1.138 116 V CA -3.120 58.994 62.300 -0.310 0.000 1.007 116 V CB 2.033 33.755 31.823 -0.169 0.000 1.045 116 V HN 0.480 nan 8.190 nan 0.000 0.432 117 P HA 0.186 nan 4.420 nan 0.000 0.267 117 P C 0.485 177.384 177.300 -0.669 0.000 1.209 117 P CA 0.368 63.015 63.100 -0.755 0.000 0.763 117 P CB 1.085 32.020 31.700 -1.274 0.000 0.816 118 V N -0.449 119.276 119.914 -0.314 0.000 3.477 118 V HA 0.351 4.292 4.120 -0.299 0.000 0.297 118 V C 0.398 176.679 176.094 0.312 0.000 1.433 118 V CA 0.353 62.662 62.300 0.014 0.000 1.052 118 V CB -0.749 31.085 31.823 0.018 0.000 0.895 118 V HN 0.666 nan 8.190 nan 0.000 0.438 119 H N -0.450 118.762 119.070 0.237 0.000 3.094 119 H HA 0.373 4.749 4.556 -0.300 0.000 0.346 119 H C -2.425 173.100 175.328 0.328 0.000 1.238 119 H CA -0.499 55.742 56.048 0.322 0.000 1.209 119 H CB 2.404 32.240 29.762 0.124 0.000 1.911 119 H HN 0.191 nan 8.280 nan 0.000 0.540 120 F N 4.090 123.694 119.950 -0.577 0.000 2.385 120 F HA 0.161 4.508 4.527 -0.299 0.000 0.360 120 F C 0.604 176.099 175.800 -0.507 0.000 1.122 120 F CA -0.174 57.492 58.000 -0.556 0.000 1.090 120 F CB 0.951 39.251 39.000 -1.168 0.000 1.150 120 F HN 0.674 nan 8.300 nan 0.000 0.472 121 D N 3.550 123.590 120.400 -0.601 0.000 2.290 121 D HA 0.398 4.859 4.640 -0.299 0.000 0.224 121 D C -0.270 175.878 176.300 -0.253 0.000 0.967 121 D CA 1.149 55.009 54.000 -0.234 0.000 0.893 121 D CB 0.460 41.180 40.800 -0.132 0.000 1.037 121 D HN 0.583 nan 8.370 nan 0.000 0.477 122 A N -1.056 121.474 122.820 -0.483 0.000 2.566 122 A HA 0.556 4.697 4.320 -0.299 0.000 0.290 122 A C -1.202 176.281 177.584 -0.168 0.000 1.071 122 A CA -0.322 51.614 52.037 -0.169 0.000 0.658 122 A CB 0.841 19.802 19.000 -0.065 0.000 1.285 122 A HN 0.156 nan 8.150 nan 0.000 0.427 123 S N -0.103 115.657 115.700 0.101 0.000 2.549 123 S HA 0.806 5.096 4.470 -0.299 0.000 0.297 123 S C -0.125 174.527 174.600 0.086 0.000 1.115 123 S CA -0.458 57.822 58.200 0.133 0.000 1.059 123 S CB 1.224 64.544 63.200 0.201 0.000 1.046 123 S HN 1.353 nan 8.310 nan 0.000 0.506 124 V N 0.000 119.978 119.914 0.107 0.000 2.409 124 V HA 0.000 3.940 4.120 -0.299 0.000 0.244 124 V CA 0.000 62.366 62.300 0.109 0.000 1.235 124 V CB 0.000 31.883 31.823 0.101 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556