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 3d6o_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 0.000 176.612 176.600 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 0.016 0.000 1.064 2 E N 2.608 122.821 120.200 0.022 0.000 2.180 2 E HA 0.074 4.425 4.350 0.002 0.000 0.283 2 E C -0.244 176.376 176.600 0.033 0.000 1.061 2 E CA -0.310 56.106 56.400 0.027 0.000 0.861 2 E CB 0.784 30.500 29.700 0.026 0.000 1.056 2 E HN 0.552 nan 8.360 nan 0.000 0.407 3 T N 1.369 115.945 114.554 0.038 0.000 2.813 3 T HA 0.243 4.594 4.350 0.002 0.000 0.297 3 T C 1.309 176.043 174.700 0.057 0.000 1.036 3 T CA -0.139 61.986 62.100 0.042 0.000 1.044 3 T CB 1.515 70.406 68.868 0.039 0.000 0.993 3 T HN 0.477 nan 8.240 nan 0.000 0.535 4 A N 1.385 124.239 122.820 0.058 0.000 1.908 4 A HA 0.136 4.457 4.320 0.002 0.000 0.218 4 A C 2.676 180.327 177.584 0.111 0.000 1.181 4 A CA 1.916 54.001 52.037 0.080 0.000 0.627 4 A CB -1.571 17.467 19.000 0.063 0.000 0.818 4 A HN 1.259 nan 8.150 nan 0.000 0.445 5 A N -0.132 122.736 122.820 0.079 0.000 1.877 5 A HA 0.138 4.459 4.320 0.002 0.000 0.216 5 A C 2.523 180.196 177.584 0.148 0.000 1.186 5 A CA 2.188 54.279 52.037 0.089 0.000 0.620 5 A CB -1.065 17.957 19.000 0.037 0.000 0.822 5 A HN 1.101 nan 8.150 nan 0.000 0.443 6 A N -0.291 122.592 122.820 0.105 0.000 1.933 6 A HA -0.178 4.143 4.320 0.002 0.000 0.218 6 A C 2.140 179.784 177.584 0.100 0.000 1.175 6 A CA 2.036 54.130 52.037 0.095 0.000 0.628 6 A CB -0.455 18.581 19.000 0.060 0.000 0.814 6 A HN 0.577 nan 8.150 nan 0.000 0.444 7 K N -1.474 118.988 120.400 0.103 0.000 2.057 7 K HA -0.165 4.157 4.320 0.002 0.000 0.207 7 K C 1.817 178.472 176.600 0.091 0.000 1.049 7 K CA 1.609 57.941 56.287 0.076 0.000 0.931 7 K CB -0.349 32.198 32.500 0.079 0.000 0.714 7 K HN 0.395 nan 8.250 nan 0.000 0.440 8 F N 2.376 122.363 119.950 0.061 0.000 2.095 8 F HA -0.200 4.328 4.527 0.001 0.000 0.298 8 F C 1.843 177.697 175.800 0.089 0.000 1.104 8 F CA 1.875 59.951 58.000 0.127 0.000 1.232 8 F CB -0.071 39.008 39.000 0.132 0.000 0.987 8 F HN 0.147 nan 8.300 nan 0.000 0.475 9 E N -0.143 120.199 120.200 0.236 0.000 2.085 9 E HA -0.278 4.073 4.350 0.002 0.000 0.194 9 E C 2.343 178.936 176.600 -0.011 0.000 0.994 9 E CA 1.308 57.782 56.400 0.124 0.000 0.801 9 E CB -0.328 29.465 29.700 0.156 0.000 0.743 9 E HN 0.427 nan 8.360 nan 0.000 0.453 10 R N 0.938 121.423 120.500 -0.026 0.000 2.075 10 R HA -0.142 4.199 4.340 0.002 0.000 0.232 10 R C 2.140 178.366 176.300 -0.123 0.000 1.126 10 R CA 1.398 57.471 56.100 -0.044 0.000 0.963 10 R CB 0.099 30.379 30.300 -0.032 0.000 0.858 10 R HN 0.188 nan 8.270 nan 0.000 0.435 11 Q N -1.417 118.186 119.800 -0.328 0.000 2.212 11 Q HA -0.070 4.271 4.340 0.002 0.000 0.199 11 Q C 0.919 176.282 176.000 -1.062 0.000 0.950 11 Q CA 0.858 56.243 55.803 -0.697 0.000 0.863 11 Q CB 0.430 28.599 28.738 -0.948 0.000 0.944 11 Q HN 0.569 nan 8.270 nan 0.000 0.465 12 H N -2.106 116.615 119.070 -0.582 0.000 3.360 12 H HA 0.261 4.818 4.556 0.001 0.000 0.262 12 H C -0.005 175.104 175.328 -0.366 0.000 1.149 12 H CA 0.014 55.609 56.048 -0.754 0.000 1.181 12 H CB 0.954 30.023 29.762 -1.155 0.000 1.564 12 H HN 0.086 nan 8.280 nan 0.000 0.565 13 M N 1.332 120.905 119.600 -0.045 0.000 2.205 13 M HA 0.223 4.704 4.480 0.002 0.000 0.344 13 M C -0.601 175.795 176.300 0.160 0.000 1.085 13 M CA -0.284 55.065 55.300 0.081 0.000 1.001 13 M CB 1.738 34.400 32.600 0.103 0.000 1.626 13 M HN -0.031 nan 8.290 nan 0.000 0.442 14 D N 1.041 121.529 120.400 0.147 0.000 2.517 14 D HA 0.308 4.949 4.640 0.002 0.000 0.263 14 D C 0.139 176.572 176.300 0.221 0.000 1.233 14 D CA -0.004 54.094 54.000 0.164 0.000 0.849 14 D CB 0.786 41.696 40.800 0.183 0.000 1.261 14 D HN 0.419 nan 8.370 nan 0.000 0.516 15 S N -0.448 115.339 115.700 0.145 0.000 2.481 15 S HA -0.072 4.399 4.470 0.002 0.000 0.231 15 S C 1.883 176.546 174.600 0.104 0.000 0.996 15 S CA 0.334 58.612 58.200 0.130 0.000 0.942 15 S CB 0.192 63.449 63.200 0.094 0.000 0.768 15 S HN 0.363 nan 8.310 nan 0.000 0.520 16 S N 0.740 116.494 115.700 0.090 0.000 2.402 16 S HA -0.025 4.446 4.470 0.002 0.000 0.229 16 S C 1.141 175.756 174.600 0.025 0.000 1.021 16 S CA 0.839 59.068 58.200 0.049 0.000 0.974 16 S CB -0.055 63.164 63.200 0.033 0.000 0.800 16 S HN 0.571 nan 8.310 nan 0.000 0.484 17 T N 0.149 114.718 114.554 0.025 0.000 2.859 17 T HA 0.376 4.727 4.350 0.002 0.000 0.281 17 T C 0.957 175.546 174.700 -0.186 0.000 1.005 17 T CA -0.605 61.434 62.100 -0.101 0.000 1.025 17 T CB 1.510 70.272 68.868 -0.177 0.000 0.977 17 T HN 0.027 nan 8.240 nan 0.000 0.458 18 S N 2.738 118.330 115.700 -0.180 0.000 2.371 18 S HA 0.253 4.724 4.470 0.002 0.000 0.224 18 S C 1.356 175.828 174.600 -0.214 0.000 1.029 18 S CA 0.975 59.099 58.200 -0.127 0.000 0.978 18 S CB -0.090 63.062 63.200 -0.080 0.000 0.833 18 S HN 0.911 nan 8.310 nan 0.000 0.466 19 A N -0.297 122.291 122.820 -0.388 0.000 2.687 19 A HA 0.631 4.952 4.320 0.002 0.000 0.123 19 A C 1.521 178.856 177.584 -0.415 0.000 1.438 19 A CA 0.891 52.702 52.037 -0.377 0.000 2.199 19 A CB -1.262 17.654 19.000 -0.140 0.000 2.204 19 A HN 0.812 nan 8.150 nan 0.000 0.985 20 A N -0.136 122.536 122.820 -0.246 0.000 2.268 20 A HA -0.253 4.068 4.320 0.002 0.000 0.292 20 A C 1.471 178.908 177.584 -0.246 0.000 4.069 20 A CA 3.426 55.346 52.037 -0.195 0.000 1.021 20 A CB -2.077 16.831 19.000 -0.153 0.000 0.480 20 A HN 2.452 nan 8.150 nan 0.000 0.425 21 S N -1.725 113.779 115.700 -0.327 0.000 3.232 21 S HA 0.068 4.539 4.470 0.002 0.000 0.706 21 S C 0.193 174.723 174.600 -0.117 0.000 0.765 21 S CA 0.708 58.676 58.200 -0.387 0.000 1.402 21 S CB -1.517 61.219 63.200 -0.773 0.000 1.062 21 S HN 2.350 nan 8.310 nan 0.000 0.744 22 S N 2.257 117.961 115.700 0.007 0.000 2.596 22 S HA 0.433 4.904 4.470 0.002 0.000 0.260 22 S C 1.692 176.333 174.600 0.070 0.000 1.336 22 S CA -0.013 58.206 58.200 0.033 0.000 0.993 22 S CB 0.930 64.153 63.200 0.040 0.000 0.923 22 S HN 1.623 nan 8.310 nan 0.000 0.567 23 S N 1.099 116.829 115.700 0.051 0.000 2.469 23 S HA -0.121 4.351 4.470 0.002 0.000 0.238 23 S C 1.174 175.824 174.600 0.082 0.000 0.998 23 S CA 0.856 59.094 58.200 0.063 0.000 0.957 23 S CB -0.763 62.462 63.200 0.042 0.000 0.764 23 S HN 0.761 nan 8.310 nan 0.000 0.514 24 N N 0.355 119.101 118.700 0.076 0.000 2.463 24 N HA 0.051 4.793 4.740 0.002 0.000 0.181 24 N C 1.115 176.667 175.510 0.070 0.000 1.078 24 N CA 0.569 53.656 53.050 0.061 0.000 0.902 24 N CB -0.477 38.028 38.487 0.030 0.000 0.970 24 N HN 0.599 nan 8.380 nan 0.000 0.451 25 Y N 1.685 121.971 120.300 -0.025 0.000 2.053 25 Y HA -0.342 4.210 4.550 0.002 0.000 0.277 25 Y C 2.419 178.272 175.900 -0.079 0.000 1.159 25 Y CA 1.739 59.802 58.100 -0.062 0.000 1.125 25 Y CB -0.531 37.895 38.460 -0.057 0.000 0.969 25 Y HN 0.027 nan 8.280 nan 0.000 0.492 26 c N 0.871 119.536 118.600 0.107 0.000 2.429 26 c HA -0.183 4.389 4.570 0.002 0.000 0.277 26 c C 2.495 176.522 174.090 -0.105 0.000 1.262 26 c CA 1.190 57.507 56.329 -0.019 0.000 1.733 26 c CB -1.437 41.154 42.510 0.135 0.000 2.010 26 c HN 0.650 nan 8.230 nan 0.000 0.483 27 N N 0.919 119.644 118.700 0.042 0.000 2.061 27 N HA -0.170 4.572 4.740 0.002 0.000 0.193 27 N C 1.767 177.251 175.510 -0.044 0.000 1.030 27 N CA 1.513 54.608 53.050 0.076 0.000 0.856 27 N CB -0.556 37.983 38.487 0.087 0.000 1.023 27 N HN 0.675 nan 8.380 nan 0.000 0.424 28 Q N -0.515 119.210 119.800 -0.126 0.000 2.049 28 Q HA 0.072 4.413 4.340 0.002 0.000 0.198 28 Q C 1.925 177.765 176.000 -0.268 0.000 0.971 28 Q CA 0.883 56.580 55.803 -0.177 0.000 0.833 28 Q CB -0.008 28.613 28.738 -0.194 0.000 0.896 28 Q HN 0.292 nan 8.270 nan 0.000 0.434 29 M N -0.287 119.042 119.600 -0.452 0.000 2.200 29 M HA -0.033 4.448 4.480 0.002 0.000 0.265 29 M C 2.036 178.159 176.300 -0.296 0.000 1.066 29 M CA 1.121 56.072 55.300 -0.581 0.000 1.127 29 M CB -0.463 31.403 32.600 -1.222 0.000 1.379 29 M HN 0.301 nan 8.290 nan 0.000 0.420 30 M N -0.126 119.330 119.600 -0.240 0.000 2.159 30 M HA -0.179 4.303 4.480 0.002 0.000 0.263 30 M C 2.064 178.309 176.300 -0.092 0.000 1.063 30 M CA 1.455 56.642 55.300 -0.189 0.000 1.110 30 M CB -1.189 31.083 32.600 -0.547 0.000 1.374 30 M HN 0.270 nan 8.290 nan 0.000 0.411 31 K N 0.429 120.781 120.400 -0.080 0.000 2.007 31 K HA -0.112 4.209 4.320 0.002 0.000 0.206 31 K C 2.130 178.696 176.600 -0.056 0.000 1.047 31 K CA 1.814 58.077 56.287 -0.040 0.000 0.937 31 K CB 0.031 32.512 32.500 -0.032 0.000 0.718 31 K HN 0.346 nan 8.250 nan 0.000 0.438 32 S N 0.391 116.033 115.700 -0.096 0.000 2.423 32 S HA -0.038 4.433 4.470 0.002 0.000 0.231 32 S C 1.595 176.150 174.600 -0.074 0.000 1.014 32 S CA 0.499 58.643 58.200 -0.093 0.000 0.965 32 S CB -0.116 63.004 63.200 -0.133 0.000 0.785 32 S HN 0.224 nan 8.310 nan 0.000 0.495 33 R N 1.638 122.098 120.500 -0.067 0.000 2.356 33 R HA 0.271 4.612 4.340 0.002 0.000 0.234 33 R C -0.045 176.239 176.300 -0.027 0.000 0.929 33 R CA -0.020 56.062 56.100 -0.030 0.000 1.084 33 R CB -1.087 29.235 30.300 0.037 0.000 1.105 33 R HN 0.466 nan 8.270 nan 0.000 0.515 34 N N 0.763 119.448 118.700 -0.024 0.000 2.754 34 N HA -0.174 4.567 4.740 0.002 0.000 0.248 34 N C 0.176 175.684 175.510 -0.003 0.000 1.093 34 N CA 0.567 53.612 53.050 -0.008 0.000 0.699 34 N CB -1.328 37.155 38.487 -0.007 0.000 1.016 34 N HN 0.295 nan 8.380 nan 0.000 0.552 35 L N -0.390 120.827 121.223 -0.010 0.000 2.628 35 L HA 0.124 4.465 4.340 0.002 0.000 0.229 35 L C 1.586 178.490 176.870 0.056 0.000 1.137 35 L CA 0.931 55.764 54.840 -0.012 0.000 0.909 35 L CB 0.093 42.107 42.059 -0.075 0.000 1.137 35 L HN 0.229 nan 8.230 nan 0.000 0.470 36 T N -5.327 109.281 114.554 0.089 0.000 3.231 36 T HA 0.108 4.459 4.350 0.002 0.000 0.292 36 T C 1.214 176.048 174.700 0.222 0.000 1.001 36 T CA -0.418 61.789 62.100 0.179 0.000 0.920 36 T CB 0.470 69.445 68.868 0.179 0.000 1.140 36 T HN 0.078 nan 8.240 nan 0.000 0.525 37 K N 1.322 121.815 120.400 0.155 0.000 2.007 37 K HA -0.044 4.277 4.320 0.002 0.000 0.206 37 K C 1.148 177.889 176.600 0.235 0.000 1.047 37 K CA 1.578 57.960 56.287 0.158 0.000 0.937 37 K CB 0.065 32.612 32.500 0.079 0.000 0.718 37 K HN 0.168 nan 8.250 nan 0.000 0.438 38 D N 0.190 120.661 120.400 0.118 0.000 2.327 38 D HA 0.019 4.660 4.640 0.002 0.000 0.205 38 D C 0.206 176.357 176.300 -0.249 0.000 0.989 38 D CA 0.491 54.488 54.000 -0.004 0.000 0.873 38 D CB 0.511 41.297 40.800 -0.023 0.000 0.955 38 D HN 0.332 nan 8.370 nan 0.000 0.515 39 R N -1.732 118.677 120.500 -0.152 0.000 2.780 39 R HA 0.385 4.726 4.340 0.002 0.000 0.280 39 R C -1.445 174.908 176.300 0.088 0.000 1.016 39 R CA -0.771 55.161 56.100 -0.280 0.000 0.854 39 R CB 0.277 30.452 30.300 -0.208 0.000 1.293 39 R HN -0.201 nan 8.270 nan 0.000 0.483 40 c N 1.800 120.484 118.600 0.139 0.000 2.416 40 c HA 0.257 4.828 4.570 0.002 0.000 0.355 40 c C 0.475 174.664 174.090 0.165 0.000 1.211 40 c CA -0.294 56.160 56.329 0.209 0.000 1.699 40 c CB -0.645 41.944 42.510 0.132 0.000 2.310 40 c HN 0.666 nan 8.230 nan 0.000 0.539 41 K N 4.797 125.314 120.400 0.196 0.000 2.453 41 K HA 0.032 4.353 4.320 0.002 0.000 0.280 41 K C -1.496 175.234 176.600 0.217 0.000 1.045 41 K CA -0.649 55.721 56.287 0.137 0.000 1.059 41 K CB 0.730 33.267 32.500 0.062 0.000 0.901 41 K HN 0.361 nan 8.250 nan 0.000 0.475 42 P HA -0.105 nan 4.420 nan 0.000 0.216 42 P C -0.510 176.893 177.300 0.171 0.000 1.153 42 P CA 0.577 63.753 63.100 0.127 0.000 0.844 42 P CB 0.346 32.085 31.700 0.066 0.000 0.787 43 V N -0.596 119.389 119.914 0.117 0.000 2.686 43 V HA 0.498 4.619 4.120 0.002 0.000 0.306 43 V C -0.837 175.258 176.094 0.001 0.000 1.065 43 V CA -0.548 61.800 62.300 0.081 0.000 0.894 43 V CB 1.870 33.729 31.823 0.060 0.000 1.004 43 V HN -0.042 nan 8.190 nan 0.000 0.424 44 N N 1.447 120.101 118.700 -0.078 0.000 2.406 44 N HA 0.576 5.317 4.740 0.002 0.000 0.283 44 N C -1.179 174.105 175.510 -0.377 0.000 1.074 44 N CA -0.268 52.634 53.050 -0.247 0.000 0.916 44 N CB 2.326 40.591 38.487 -0.370 0.000 1.639 44 N HN 0.613 nan 8.380 nan 0.000 0.485 45 T N 2.667 116.890 114.554 -0.553 0.000 2.797 45 T HA 0.511 4.862 4.350 0.002 0.000 0.279 45 T C -0.941 173.292 174.700 -0.779 0.000 0.991 45 T CA -0.149 61.551 62.100 -0.667 0.000 0.979 45 T CB 0.219 68.441 68.868 -1.077 0.000 0.943 45 T HN 0.243 nan 8.240 nan 0.000 0.444 46 F N 1.618 121.384 119.950 -0.307 0.000 2.443 46 F HA 0.563 5.091 4.527 0.002 0.000 0.335 46 F C 0.064 175.583 175.800 -0.469 0.000 1.104 46 F CA -1.034 56.782 58.000 -0.306 0.000 1.013 46 F CB 1.412 40.334 39.000 -0.130 0.000 1.136 46 F HN 0.174 nan 8.300 nan 0.000 0.470 47 V N 3.410 123.206 119.914 -0.196 0.000 2.398 47 V HA 0.236 4.357 4.120 0.002 0.000 0.286 47 V C -0.184 175.788 176.094 -0.204 0.000 1.026 47 V CA -0.831 61.357 62.300 -0.188 0.000 0.868 47 V CB 0.980 32.827 31.823 0.041 0.000 0.982 47 V HN 0.642 nan 8.190 nan 0.000 0.443 48 H N 3.955 123.070 119.070 0.075 0.000 2.483 48 H HA 0.509 5.066 4.556 0.002 0.000 0.224 48 H C -0.213 175.142 175.328 0.046 0.000 1.690 48 H CA -0.246 55.831 56.048 0.048 0.000 1.217 48 H CB 0.292 30.055 29.762 0.001 0.000 1.619 48 H HN 0.624 nan 8.280 nan 0.000 0.528 49 E N 0.682 120.959 120.200 0.129 0.000 2.433 49 E HA 0.222 4.573 4.350 0.002 0.000 0.273 49 E C -0.007 176.651 176.600 0.096 0.000 0.950 49 E CA -0.808 55.653 56.400 0.101 0.000 0.796 49 E CB 1.923 31.675 29.700 0.087 0.000 1.330 49 E HN 0.352 nan 8.360 nan 0.000 0.455 50 S N 0.138 115.885 115.700 0.078 0.000 2.579 50 S HA 0.012 4.483 4.470 0.002 0.000 0.275 50 S C 1.222 175.870 174.600 0.081 0.000 1.345 50 S CA -0.492 57.751 58.200 0.072 0.000 1.031 50 S CB 0.549 63.783 63.200 0.055 0.000 0.892 50 S HN 0.540 nan 8.310 nan 0.000 0.529 51 L N 2.716 123.988 121.223 0.082 0.000 2.042 51 L HA -0.016 4.325 4.340 0.002 0.000 0.210 51 L C 2.606 179.515 176.870 0.065 0.000 1.076 51 L CA 2.468 57.362 54.840 0.090 0.000 0.749 51 L CB -1.582 40.528 42.059 0.084 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.888 121.962 122.820 0.049 0.000 1.908 52 A HA -0.243 4.079 4.320 0.002 0.000 0.218 52 A C 2.025 179.628 177.584 0.031 0.000 1.181 52 A CA 1.983 54.040 52.037 0.033 0.000 0.627 52 A CB -0.880 18.138 19.000 0.030 0.000 0.818 52 A HN 0.530 nan 8.150 nan 0.000 0.445 53 D N -0.516 119.910 120.400 0.043 0.000 2.144 53 D HA -0.082 4.559 4.640 0.002 0.000 0.199 53 D C 2.035 178.359 176.300 0.040 0.000 0.984 53 D CA 1.335 55.361 54.000 0.044 0.000 0.834 53 D CB -0.264 40.567 40.800 0.052 0.000 0.955 53 D HN 0.230 nan 8.370 nan 0.000 0.465 54 V N 0.610 120.559 119.914 0.058 0.000 2.379 54 V HA -0.196 3.925 4.120 0.002 0.000 0.245 54 V C 2.399 178.484 176.094 -0.015 0.000 1.044 54 V CA 1.342 63.680 62.300 0.063 0.000 1.036 54 V CB -0.461 31.459 31.823 0.162 0.000 0.664 54 V HN 0.169 nan 8.190 nan 0.000 0.453 55 Q N 0.046 119.833 119.800 -0.022 0.000 2.135 55 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 55 Q C 2.372 178.319 176.000 -0.089 0.000 0.981 55 Q CA 1.705 57.460 55.803 -0.081 0.000 0.856 55 Q CB -0.425 28.286 28.738 -0.045 0.000 0.902 55 Q HN 0.673 nan 8.270 nan 0.000 0.425 56 A N 0.334 123.127 122.820 -0.044 0.000 2.024 56 A HA -0.134 4.187 4.320 0.002 0.000 0.220 56 A C 2.241 179.784 177.584 -0.067 0.000 1.164 56 A CA 1.105 53.120 52.037 -0.035 0.000 0.643 56 A CB -0.532 18.471 19.000 0.006 0.000 0.806 56 A HN 0.228 nan 8.150 nan 0.000 0.451 57 V N -0.860 119.003 119.914 -0.086 0.000 2.568 57 V HA -0.324 3.797 4.120 0.002 0.000 0.253 57 V C 2.366 178.340 176.094 -0.200 0.000 1.072 57 V CA 1.834 64.067 62.300 -0.112 0.000 1.084 57 V CB -1.241 30.531 31.823 -0.086 0.000 0.676 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N 0.731 119.147 118.600 -0.307 0.000 2.430 58 c HA -0.049 4.522 4.570 0.002 0.000 0.288 58 c C 2.647 176.358 174.090 -0.632 0.000 1.448 58 c CA 1.154 57.109 56.329 -0.625 0.000 1.784 58 c CB -1.482 40.715 42.510 -0.522 0.000 1.776 58 c HN 0.746 nan 8.230 nan 0.000 0.547 59 S N -1.319 114.217 115.700 -0.273 0.000 2.554 59 S HA 0.180 4.651 4.470 0.002 0.000 0.226 59 S C 0.545 175.144 174.600 -0.002 0.000 0.980 59 S CA -0.300 57.830 58.200 -0.116 0.000 0.939 59 S CB 0.007 63.188 63.200 -0.031 0.000 0.832 59 S HN 0.715 nan 8.310 nan 0.000 0.486 60 Q N 1.352 121.120 119.800 -0.054 0.000 3.028 60 Q HA 0.372 4.713 4.340 0.002 0.000 0.204 60 Q C -0.293 175.651 176.000 -0.093 0.000 1.155 60 Q CA -0.736 54.967 55.803 -0.167 0.000 0.447 60 Q CB 0.222 28.670 28.738 -0.483 0.000 5.412 60 Q HN 0.261 nan 8.270 nan 0.000 0.322 61 K N 2.255 122.413 120.400 -0.404 0.000 2.310 61 K HA 0.057 4.378 4.320 0.002 0.000 0.290 61 K C -0.610 175.972 176.600 -0.031 0.000 1.077 61 K CA 0.068 56.281 56.287 -0.123 0.000 0.922 61 K CB 0.119 32.516 32.500 -0.172 0.000 1.057 61 K HN 0.398 nan 8.250 nan 0.000 0.479 62 N N 3.816 122.514 118.700 -0.003 0.000 2.452 62 N HA 0.061 4.802 4.740 0.002 0.000 0.266 62 N C -0.666 174.705 175.510 -0.231 0.000 1.209 62 N CA -0.399 52.488 53.050 -0.271 0.000 0.929 62 N CB 0.648 39.045 38.487 -0.150 0.000 1.063 62 N HN 0.353 nan 8.380 nan 0.000 0.472 63 V N 0.626 120.352 119.914 -0.314 0.000 3.078 63 V HA 0.779 4.900 4.120 0.002 0.000 0.311 63 V C -0.087 175.888 176.094 -0.197 0.000 1.138 63 V CA -1.237 60.945 62.300 -0.197 0.000 1.007 63 V CB 1.089 32.822 31.823 -0.151 0.000 1.045 63 V HN 0.678 nan 8.190 nan 0.000 0.432 64 A N 1.365 124.108 122.820 -0.129 0.000 2.488 64 A HA 0.488 4.809 4.320 0.002 0.000 0.249 64 A C 0.508 178.034 177.584 -0.096 0.000 1.083 64 A CA -0.013 51.961 52.037 -0.105 0.000 0.768 64 A CB -0.451 18.506 19.000 -0.071 0.000 1.017 64 A HN 1.201 nan 8.150 nan 0.000 0.496 65 c N 2.197 120.744 118.600 -0.087 0.000 2.656 65 c HA 0.166 4.738 4.570 0.002 0.000 0.391 65 c C 2.047 176.115 174.090 -0.036 0.000 1.300 65 c CA -0.479 55.816 56.329 -0.057 0.000 2.302 65 c CB 0.233 42.709 42.510 -0.057 0.000 2.655 65 c HN 1.046 nan 8.230 nan 0.000 0.656 66 K N 1.665 122.060 120.400 -0.008 0.000 2.160 66 K HA -0.185 4.136 4.320 0.002 0.000 0.206 66 K C 1.490 178.084 176.600 -0.011 0.000 1.047 66 K CA 2.000 58.287 56.287 0.001 0.000 0.930 66 K CB -0.173 32.346 32.500 0.032 0.000 0.720 66 K HN 0.787 nan 8.250 nan 0.000 0.450 67 N N -0.498 118.186 118.700 -0.027 0.000 2.461 67 N HA -0.015 4.726 4.740 0.002 0.000 0.188 67 N C 0.980 176.468 175.510 -0.036 0.000 1.134 67 N CA 1.045 54.073 53.050 -0.036 0.000 0.878 67 N CB 0.507 38.956 38.487 -0.063 0.000 0.972 67 N HN 0.252 nan 8.380 nan 0.000 0.456 68 G N -0.880 107.898 108.800 -0.037 0.000 2.195 68 G HA2 -0.305 3.656 3.960 0.002 0.000 0.246 68 G HA3 -0.305 3.656 3.960 0.002 0.000 0.246 68 G C -0.123 174.752 174.900 -0.042 0.000 0.984 68 G CA 0.163 45.241 45.100 -0.036 0.000 0.633 68 G HN 0.499 nan 8.290 nan 0.000 0.525 69 Q N 0.112 119.883 119.800 -0.048 0.000 2.492 69 Q HA 0.454 4.795 4.340 0.002 0.000 0.238 69 Q C 1.601 177.565 176.000 -0.060 0.000 1.045 69 Q CA 0.830 56.605 55.803 -0.047 0.000 0.934 69 Q CB 0.492 29.202 28.738 -0.048 0.000 1.276 69 Q HN 0.481 nan 8.270 nan 0.000 0.521 70 T N -2.718 111.803 114.554 -0.054 0.000 3.092 70 T HA 0.040 4.391 4.350 0.002 0.000 0.258 70 T C 0.462 175.089 174.700 -0.121 0.000 1.031 70 T CA -0.306 61.744 62.100 -0.083 0.000 0.925 70 T CB -0.056 68.779 68.868 -0.055 0.000 1.036 70 T HN 0.609 nan 8.240 nan 0.000 0.544 71 N N 0.683 119.337 118.700 -0.077 0.000 2.376 71 N HA 0.153 4.894 4.740 0.002 0.000 0.249 71 N C -0.465 174.973 175.510 -0.121 0.000 1.140 71 N CA -0.444 52.601 53.050 -0.009 0.000 0.870 71 N CB -0.717 37.861 38.487 0.151 0.000 1.124 71 N HN 0.280 nan 8.380 nan 0.000 0.505 72 c N 0.533 118.921 118.600 -0.354 0.000 2.365 72 c HA 0.601 5.172 4.570 0.002 0.000 0.349 72 c C -0.707 172.967 174.090 -0.693 0.000 1.191 72 c CA -0.387 55.753 56.329 -0.314 0.000 2.114 72 c CB -0.195 42.209 42.510 -0.175 0.000 2.367 72 c HN 0.426 nan 8.230 nan 0.000 0.530 73 Y N 0.601 120.827 120.300 -0.124 0.000 2.433 73 Y HA 0.464 5.016 4.550 0.002 0.000 0.337 73 Y C -0.098 175.693 175.900 -0.181 0.000 1.026 73 Y CA -0.462 57.553 58.100 -0.142 0.000 1.037 73 Y CB 1.132 39.510 38.460 -0.136 0.000 1.245 73 Y HN 0.617 nan 8.280 nan 0.000 0.443 74 Q N 2.203 121.951 119.800 -0.086 0.000 2.271 74 Q HA 0.512 4.853 4.340 0.002 0.000 0.258 74 Q C -0.493 175.404 176.000 -0.173 0.000 0.936 74 Q CA -0.846 54.885 55.803 -0.120 0.000 0.909 74 Q CB 1.274 29.938 28.738 -0.125 0.000 1.253 74 Q HN 0.805 nan 8.270 nan 0.000 0.440 75 S N 3.085 118.742 115.700 -0.072 0.000 2.549 75 S HA 0.038 4.509 4.470 0.002 0.000 0.283 75 S C 0.345 174.991 174.600 0.076 0.000 1.320 75 S CA -0.293 57.883 58.200 -0.041 0.000 1.058 75 S CB 0.352 63.576 63.200 0.040 0.000 0.882 75 S HN 0.672 nan 8.310 nan 0.000 0.498 76 Y N 2.202 122.595 120.300 0.155 0.000 2.293 76 Y HA 0.081 4.632 4.550 0.001 0.000 0.291 76 Y C 1.610 177.663 175.900 0.254 0.000 1.137 76 Y CA 0.461 58.658 58.100 0.161 0.000 1.202 76 Y CB -0.452 38.062 38.460 0.090 0.000 0.990 76 Y HN 0.578 nan 8.280 nan 0.000 0.537 77 S N -0.517 115.362 115.700 0.299 0.000 2.651 77 S HA 0.343 4.814 4.470 0.002 0.000 0.291 77 S C 0.182 174.682 174.600 -0.167 0.000 1.141 77 S CA -0.763 57.504 58.200 0.112 0.000 1.027 77 S CB 1.227 64.473 63.200 0.078 0.000 1.043 77 S HN 0.301 nan 8.310 nan 0.000 0.530 78 T N 0.369 114.684 114.554 -0.398 0.000 2.900 78 T HA 0.508 4.859 4.350 0.002 0.000 0.307 78 T C -0.159 174.451 174.700 -0.150 0.000 1.065 78 T CA -0.323 61.511 62.100 -0.442 0.000 1.105 78 T CB -0.060 68.607 68.868 -0.335 0.000 0.979 78 T HN 0.479 nan 8.240 nan 0.000 0.544 79 M N 1.773 121.321 119.600 -0.087 0.000 2.591 79 M HA 0.379 4.860 4.480 0.002 0.000 0.306 79 M C 0.153 176.467 176.300 0.023 0.000 1.190 79 M CA -0.928 54.370 55.300 -0.003 0.000 0.889 79 M CB 2.566 35.188 32.600 0.036 0.000 1.728 79 M HN 0.765 nan 8.290 nan 0.000 0.458 80 S N 3.181 118.915 115.700 0.057 0.000 2.505 80 S HA 0.606 5.077 4.470 0.002 0.000 0.276 80 S C -0.647 174.025 174.600 0.120 0.000 1.274 80 S CA -0.602 57.658 58.200 0.100 0.000 1.053 80 S CB -0.233 63.044 63.200 0.129 0.000 0.919 80 S HN 0.560 nan 8.310 nan 0.000 0.490 81 I N 1.643 122.274 120.570 0.102 0.000 3.074 81 I HA 0.693 4.864 4.170 0.002 0.000 0.310 81 I C -0.927 175.218 176.117 0.047 0.000 1.153 81 I CA -0.789 60.504 61.300 -0.012 0.000 0.993 81 I CB 2.459 40.455 38.000 -0.007 0.000 1.237 81 I HN 0.343 nan 8.210 nan 0.000 0.443 82 T N 1.977 116.525 114.554 -0.011 0.000 2.840 82 T HA 0.360 4.712 4.350 0.002 0.000 0.287 82 T C -1.057 173.684 174.700 0.068 0.000 0.991 82 T CA -0.397 61.753 62.100 0.083 0.000 0.964 82 T CB 1.068 70.011 68.868 0.126 0.000 0.954 82 T HN 0.506 nan 8.240 nan 0.000 0.438 83 D N 1.865 122.295 120.400 0.050 0.000 2.210 83 D HA 0.356 4.997 4.640 0.002 0.000 0.249 83 D C -0.398 175.961 176.300 0.098 0.000 1.078 83 D CA -0.221 53.797 54.000 0.031 0.000 0.875 83 D CB 1.175 41.991 40.800 0.027 0.000 1.175 83 D HN 0.489 nan 8.370 nan 0.000 0.440 84 c N 2.849 121.499 118.600 0.084 0.000 2.298 84 c HA 0.530 5.101 4.570 0.002 0.000 0.323 84 c C 0.500 174.717 174.090 0.210 0.000 1.284 84 c CA -0.816 55.597 56.329 0.141 0.000 1.577 84 c CB 0.273 42.794 42.510 0.019 0.000 2.249 84 c HN 0.466 nan 8.230 nan 0.000 0.497 85 R N 2.093 122.772 120.500 0.299 0.000 2.476 85 R HA 0.288 4.629 4.340 0.002 0.000 0.305 85 R C -0.331 176.090 176.300 0.202 0.000 0.965 85 R CA -0.279 55.962 56.100 0.235 0.000 0.867 85 R CB 1.013 31.386 30.300 0.122 0.000 1.176 85 R HN 0.895 nan 8.270 nan 0.000 0.447 86 E N 2.827 123.068 120.200 0.068 0.000 2.417 86 E HA -0.025 4.326 4.350 0.002 0.000 0.261 86 E C -0.276 176.228 176.600 -0.161 0.000 1.000 86 E CA 0.096 56.307 56.400 -0.315 0.000 0.919 86 E CB 0.715 30.234 29.700 -0.301 0.000 0.955 86 E HN 0.627 nan 8.360 nan 0.000 0.455 87 T N 1.251 115.693 114.554 -0.188 0.000 2.802 87 T HA 0.151 4.502 4.350 0.002 0.000 0.305 87 T C 1.298 175.951 174.700 -0.079 0.000 1.053 87 T CA -0.308 61.738 62.100 -0.091 0.000 1.058 87 T CB 1.400 70.225 68.868 -0.072 0.000 0.988 87 T HN 0.513 nan 8.240 nan 0.000 0.539 88 G N 0.200 108.974 108.800 -0.043 0.000 2.471 88 G HA2 -0.104 3.857 3.960 0.002 0.000 0.219 88 G HA3 -0.104 3.857 3.960 0.002 0.000 0.219 88 G C 1.538 176.418 174.900 -0.033 0.000 1.125 88 G CA 0.614 45.695 45.100 -0.032 0.000 0.775 88 G HN 0.965 nan 8.290 nan 0.000 0.548 89 S N -0.651 115.027 115.700 -0.037 0.000 2.556 89 S HA 0.275 4.746 4.470 0.002 0.000 0.216 89 S C 1.107 175.683 174.600 -0.041 0.000 0.970 89 S CA 0.358 58.540 58.200 -0.031 0.000 0.912 89 S CB 0.143 63.330 63.200 -0.023 0.000 0.790 89 S HN 0.187 nan 8.310 nan 0.000 0.504 90 S N 2.508 118.166 115.700 -0.069 0.000 2.525 90 S HA 0.249 4.720 4.470 0.002 0.000 0.285 90 S C -0.604 173.969 174.600 -0.045 0.000 1.283 90 S CA -0.121 58.026 58.200 -0.088 0.000 1.072 90 S CB -0.091 62.996 63.200 -0.188 0.000 0.867 90 S HN 0.310 nan 8.310 nan 0.000 0.492 91 K N 4.578 124.966 120.400 -0.019 0.000 2.545 91 K HA 0.115 4.436 4.320 0.002 0.000 0.252 91 K C -0.943 175.689 176.600 0.054 0.000 0.948 91 K CA -0.550 55.752 56.287 0.025 0.000 0.827 91 K CB 1.326 33.835 32.500 0.015 0.000 1.128 91 K HN 0.795 nan 8.250 nan 0.000 0.429 92 Y N 5.359 125.645 120.300 -0.023 0.000 2.811 92 Y HA -0.053 4.498 4.550 0.002 0.000 0.334 92 Y C -0.896 175.001 175.900 -0.005 0.000 1.247 92 Y CA -0.304 57.791 58.100 -0.008 0.000 1.526 92 Y CB 0.676 39.135 38.460 -0.002 0.000 1.284 92 Y HN 0.477 nan 8.280 nan 0.000 0.586 93 P HA 0.051 nan 4.420 nan 0.000 0.249 93 P C -0.977 176.121 177.300 -0.336 0.000 1.229 93 P CA 0.503 63.034 63.100 -0.949 0.000 0.788 93 P CB 0.046 31.240 31.700 -0.844 0.000 1.072 94 N N 0.177 118.777 118.700 -0.167 0.000 3.298 94 N HA 0.135 4.876 4.740 0.002 0.000 0.292 94 N C -0.419 175.072 175.510 -0.032 0.000 1.271 94 N CA -0.385 52.619 53.050 -0.077 0.000 1.184 94 N CB -0.329 38.122 38.487 -0.060 0.000 1.452 94 N HN 0.083 nan 8.380 nan 0.000 0.534 95 c N 1.615 120.220 118.600 0.009 0.000 2.648 95 c HA 0.497 5.069 4.570 0.002 0.000 0.419 95 c C 1.060 175.139 174.090 -0.019 0.000 1.352 95 c CA -0.764 55.573 56.329 0.012 0.000 1.816 95 c CB -1.309 41.316 42.510 0.191 0.000 2.598 95 c HN 0.551 nan 8.230 nan 0.000 0.598 96 A N 3.574 126.255 122.820 -0.231 0.000 2.355 96 A HA 0.847 5.168 4.320 0.002 0.000 0.317 96 A C -1.323 176.020 177.584 -0.401 0.000 1.094 96 A CA -0.358 51.586 52.037 -0.154 0.000 0.764 96 A CB 0.707 19.655 19.000 -0.086 0.000 1.230 96 A HN 0.811 nan 8.150 nan 0.000 0.448 97 Y N 0.416 120.736 120.300 0.032 0.000 2.512 97 Y HA 0.493 5.045 4.550 0.002 0.000 0.348 97 Y C 0.191 176.120 175.900 0.049 0.000 0.990 97 Y CA -0.673 57.453 58.100 0.044 0.000 1.033 97 Y CB 2.266 40.761 38.460 0.059 0.000 1.259 97 Y HN 0.709 nan 8.280 nan 0.000 0.461 98 K N 1.341 121.860 120.400 0.200 0.000 2.258 98 K HA 0.397 4.718 4.320 0.002 0.000 0.284 98 K C -0.922 175.780 176.600 0.171 0.000 1.051 98 K CA -0.215 56.158 56.287 0.143 0.000 0.923 98 K CB 0.646 33.202 32.500 0.094 0.000 1.046 98 K HN 0.696 nan 8.250 nan 0.000 0.474 99 T N 3.549 118.190 114.554 0.145 0.000 2.738 99 T HA 0.185 4.536 4.350 0.002 0.000 0.298 99 T C -0.703 174.049 174.700 0.088 0.000 0.962 99 T CA -0.563 61.624 62.100 0.146 0.000 0.972 99 T CB 0.813 69.779 68.868 0.164 0.000 0.928 99 T HN 0.699 nan 8.240 nan 0.000 0.474 100 T N 1.372 115.974 114.554 0.079 0.000 2.840 100 T HA 0.550 4.902 4.350 0.002 0.000 0.287 100 T C -0.548 174.172 174.700 0.034 0.000 0.991 100 T CA -1.061 61.068 62.100 0.048 0.000 0.964 100 T CB 1.679 70.577 68.868 0.049 0.000 0.954 100 T HN 0.331 nan 8.240 nan 0.000 0.438 101 Q N 2.301 122.106 119.800 0.009 0.000 2.293 101 Q HA 0.724 5.065 4.340 0.002 0.000 0.251 101 Q C -0.760 175.251 176.000 0.019 0.000 0.930 101 Q CA -0.087 55.720 55.803 0.005 0.000 0.893 101 Q CB 0.999 29.718 28.738 -0.032 0.000 1.215 101 Q HN 1.135 nan 8.270 nan 0.000 0.425 102 A N 3.814 126.653 122.820 0.032 0.000 2.609 102 A HA 0.666 4.988 4.320 0.002 0.000 0.291 102 A C -1.497 176.106 177.584 0.032 0.000 1.096 102 A CA -0.922 51.134 52.037 0.031 0.000 0.684 102 A CB 1.544 20.567 19.000 0.039 0.000 1.282 102 A HN 0.813 nan 8.150 nan 0.000 0.412 103 N N 1.281 119.993 118.700 0.020 0.000 2.524 103 N HA 0.454 5.195 4.740 0.002 0.000 0.261 103 N C -1.336 174.165 175.510 -0.015 0.000 0.998 103 N CA -0.233 52.819 53.050 0.002 0.000 0.915 103 N CB 1.682 40.164 38.487 -0.008 0.000 1.187 103 N HN 0.566 nan 8.380 nan 0.000 0.507 104 K N 0.474 120.859 120.400 -0.024 0.000 2.533 104 K HA 0.357 4.678 4.320 0.002 0.000 0.272 104 K C -0.941 175.615 176.600 -0.074 0.000 0.985 104 K CA -0.763 55.516 56.287 -0.014 0.000 0.876 104 K CB 2.159 34.700 32.500 0.069 0.000 1.452 104 K HN 0.394 nan 8.250 nan 0.000 0.439 105 H N 1.911 121.004 119.070 0.038 0.000 2.722 105 H HA 0.174 4.732 4.556 0.003 0.000 0.328 105 H C 0.130 175.456 175.328 -0.003 0.000 1.067 105 H CA -0.002 56.056 56.048 0.018 0.000 1.447 105 H CB 0.485 30.250 29.762 0.004 0.000 1.469 105 H HN 0.469 nan 8.280 nan 0.000 0.544 106 I N 0.729 121.340 120.570 0.068 0.000 2.566 106 I HA 0.465 4.637 4.170 0.002 0.000 0.303 106 I C -0.388 175.615 176.117 -0.189 0.000 0.983 106 I CA -0.751 60.510 61.300 -0.066 0.000 1.235 106 I CB 1.195 39.194 38.000 -0.002 0.000 1.386 106 I HN 0.346 nan 8.210 nan 0.000 0.494 107 I N 6.077 126.402 120.570 -0.410 0.000 2.418 107 I HA 0.452 4.623 4.170 0.002 0.000 0.287 107 I C -0.413 175.409 176.117 -0.491 0.000 1.008 107 I CA -0.891 60.206 61.300 -0.339 0.000 1.104 107 I CB 1.871 39.725 38.000 -0.243 0.000 1.264 107 I HN 0.562 nan 8.210 nan 0.000 0.438 108 V N 2.685 122.427 119.914 -0.287 0.000 2.914 108 V HA 0.927 5.048 4.120 0.002 0.000 0.314 108 V C -0.062 175.987 176.094 -0.074 0.000 1.084 108 V CA -0.746 61.412 62.300 -0.236 0.000 0.963 108 V CB 1.740 33.422 31.823 -0.234 0.000 1.025 108 V HN 0.737 nan 8.190 nan 0.000 0.432 109 A N 1.869 124.690 122.820 0.002 0.000 2.301 109 A HA 0.761 5.082 4.320 0.002 0.000 0.312 109 A C -0.110 177.413 177.584 -0.101 0.000 1.182 109 A CA -0.324 51.730 52.037 0.030 0.000 0.826 109 A CB 0.433 19.492 19.000 0.098 0.000 1.134 109 A HN 1.164 nan 8.150 nan 0.000 0.501 110 c N 1.499 120.005 118.600 -0.155 0.000 2.456 110 c HA 0.833 5.404 4.570 0.002 0.000 0.325 110 c C 0.105 173.879 174.090 -0.527 0.000 1.217 110 c CA -0.491 55.508 56.329 -0.549 0.000 1.687 110 c CB 0.812 42.667 42.510 -1.092 0.000 2.270 110 c HN 0.964 nan 8.230 nan 0.000 0.499 111 E N 0.168 120.113 120.200 -0.425 0.000 2.433 111 E HA 0.631 4.982 4.350 0.002 0.000 0.278 111 E C -0.277 176.359 176.600 0.060 0.000 0.976 111 E CA -0.336 56.043 56.400 -0.035 0.000 0.793 111 E CB 2.338 32.045 29.700 0.011 0.000 1.311 111 E HN 1.272 nan 8.360 nan 0.000 0.460 112 G N 1.537 110.457 108.800 0.201 0.000 2.655 112 G HA2 -0.158 3.804 3.960 0.002 0.000 0.680 112 G HA3 -0.158 3.804 3.960 0.002 0.000 0.680 112 G C -1.149 173.847 174.900 0.160 0.000 1.302 112 G CA -0.621 44.559 45.100 0.132 0.000 0.872 112 G HN 0.455 nan 8.290 nan 0.000 0.540 113 N N 1.353 120.103 118.700 0.084 0.000 2.531 113 N HA 0.623 5.364 4.740 0.002 0.000 0.268 113 N C -1.418 174.118 175.510 0.042 0.000 1.023 113 N CA -1.101 51.985 53.050 0.061 0.000 0.896 113 N CB 1.084 39.590 38.487 0.031 0.000 1.233 113 N HN 0.733 nan 8.380 nan 0.000 0.512 114 P HA 0.161 nan 4.420 nan 0.000 0.274 114 P C -0.963 176.398 177.300 0.101 0.000 1.237 114 P CA -0.244 62.890 63.100 0.056 0.000 0.793 114 P CB 0.630 32.349 31.700 0.031 0.000 0.977 115 Y N 1.961 122.223 120.300 -0.062 0.000 2.539 115 Y HA 0.336 4.887 4.550 0.002 0.000 0.352 115 Y C 0.184 176.012 175.900 -0.120 0.000 1.004 115 Y CA -0.393 57.654 58.100 -0.089 0.000 1.278 115 Y CB -0.222 38.170 38.460 -0.112 0.000 1.136 115 Y HN 0.222 nan 8.280 nan 0.000 0.528 116 V N 4.130 123.885 119.914 -0.264 0.000 3.130 116 V HA 0.725 4.846 4.120 0.002 0.000 0.310 116 V C -2.950 172.891 176.094 -0.421 0.000 1.158 116 V CA -3.337 58.792 62.300 -0.286 0.000 1.029 116 V CB 2.012 33.743 31.823 -0.152 0.000 1.057 116 V HN 0.464 nan 8.190 nan 0.000 0.436 117 P HA 0.274 nan 4.420 nan 0.000 0.267 117 P C 0.500 177.405 177.300 -0.659 0.000 1.205 117 P CA 0.274 62.905 63.100 -0.782 0.000 0.765 117 P CB 1.000 31.861 31.700 -1.397 0.000 0.828 118 V N -0.196 119.516 119.914 -0.337 0.000 3.548 118 V HA 0.355 4.476 4.120 0.002 0.000 0.279 118 V C 0.100 176.374 176.094 0.300 0.000 1.446 118 V CA 0.337 62.642 62.300 0.008 0.000 1.023 118 V CB -0.785 31.047 31.823 0.015 0.000 0.820 118 V HN 0.570 nan 8.190 nan 0.000 0.438 119 H N -0.274 118.892 119.070 0.161 0.000 2.954 119 H HA 0.591 5.148 4.556 0.002 0.000 0.361 119 H C -1.909 173.573 175.328 0.258 0.000 1.122 119 H CA -0.892 55.310 56.048 0.258 0.000 1.217 119 H CB 1.985 31.807 29.762 0.101 0.000 1.776 119 H HN 0.151 nan 8.280 nan 0.000 0.533 120 F N 4.544 124.187 119.950 -0.512 0.000 2.391 120 F HA 0.215 4.742 4.527 0.001 0.000 0.359 120 F C 0.386 175.670 175.800 -0.859 0.000 1.122 120 F CA -0.115 57.515 58.000 -0.616 0.000 1.120 120 F CB 1.047 39.393 39.000 -1.090 0.000 1.142 120 F HN 0.787 nan 8.300 nan 0.000 0.483 121 D N 3.556 123.523 120.400 -0.722 0.000 2.259 121 D HA 0.373 5.014 4.640 0.002 0.000 0.216 121 D C -0.311 175.893 176.300 -0.160 0.000 0.961 121 D CA 1.033 54.859 54.000 -0.290 0.000 0.878 121 D CB 0.514 41.283 40.800 -0.052 0.000 1.009 121 D HN 0.586 nan 8.370 nan 0.000 0.490 122 A N -1.054 121.554 122.820 -0.353 0.000 2.544 122 A HA 0.581 4.902 4.320 0.002 0.000 0.291 122 A C -1.331 176.182 177.584 -0.118 0.000 1.055 122 A CA -0.340 51.642 52.037 -0.091 0.000 0.651 122 A CB 0.865 19.832 19.000 -0.055 0.000 1.296 122 A HN 0.135 nan 8.150 nan 0.000 0.431 123 S N -0.433 115.326 115.700 0.098 0.000 2.536 123 S HA 0.892 5.363 4.470 0.002 0.000 0.298 123 S C -0.139 174.507 174.600 0.076 0.000 1.083 123 S CA 0.013 58.277 58.200 0.106 0.000 0.995 123 S CB 1.160 64.482 63.200 0.203 0.000 1.058 123 S HN 2.270 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.966 119.914 0.087 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.348 62.300 0.080 0.000 1.235 124 V CB 0.000 31.841 31.823 0.031 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556