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 2j0t_1_F DATA FIRST_RESID 1 DATA SEQUENCE cTcVPPHPQT AFcNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFQ DATA SEQUENCE ALGDAADIRF VYTPAMESVc GYFHRSHNRS EEFLIAGKLQ DGLLHITTcS DATA SEQUENCE FVAPWNSLSL AQRRGFTKTY TVGc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.112 174.090 0.036 0.000 1.270 1 c CA 0.000 56.349 56.329 0.033 0.000 1.963 1 c CB 0.000 42.537 42.510 0.045 0.000 2.134 2 T N 4.982 119.560 114.554 0.038 0.000 2.792 2 T HA 0.679 5.015 4.350 -0.023 0.000 0.280 2 T C -0.373 174.358 174.700 0.050 0.000 0.990 2 T CA -0.328 61.796 62.100 0.040 0.000 0.960 2 T CB 0.799 69.686 68.868 0.032 0.000 0.939 2 T HN 0.835 nan 8.240 nan 0.000 0.439 3 c N 2.314 120.949 118.600 0.058 0.000 2.563 3 c HA 0.700 5.257 4.570 -0.023 0.000 0.314 3 c C 0.424 174.555 174.090 0.068 0.000 1.199 3 c CA -1.037 55.334 56.329 0.069 0.000 1.564 3 c CB 1.298 43.860 42.510 0.086 0.000 2.173 3 c HN 0.764 nan 8.230 nan 0.000 0.485 4 V N 5.592 125.549 119.914 0.071 0.000 2.432 4 V HA 0.398 4.505 4.120 -0.023 0.000 0.271 4 V C -1.885 174.268 176.094 0.098 0.000 1.046 4 V CA -1.182 61.163 62.300 0.075 0.000 0.945 4 V CB 1.182 33.043 31.823 0.065 0.000 0.992 4 V HN 0.894 nan 8.190 nan 0.000 0.471 5 P HA 0.256 nan 4.420 nan 0.000 0.266 5 P C -2.591 174.813 177.300 0.174 0.000 1.215 5 P CA -0.823 62.364 63.100 0.146 0.000 0.763 5 P CB 0.065 31.844 31.700 0.131 0.000 0.806 6 P HA 0.111 nan 4.420 nan 0.000 0.275 6 P C -0.051 177.341 177.300 0.153 0.000 1.228 6 P CA -0.066 63.142 63.100 0.181 0.000 0.786 6 P CB 0.685 32.495 31.700 0.183 0.000 0.927 7 H N 4.161 123.220 119.070 -0.018 0.000 2.764 7 H HA 0.049 4.601 4.556 -0.007 0.000 0.341 7 H C -1.199 173.935 175.328 -0.325 0.000 1.072 7 H CA -1.172 54.803 56.048 -0.122 0.000 1.444 7 H CB 1.115 30.808 29.762 -0.114 0.000 1.458 7 H HN 0.255 nan 8.280 nan 0.000 0.572 8 P HA -0.225 nan 4.420 nan 0.000 0.216 8 P C 1.372 178.134 177.300 -0.898 0.000 1.150 8 P CA 1.348 63.964 63.100 -0.807 0.000 0.843 8 P CB 0.398 31.700 31.700 -0.663 0.000 0.787 9 Q N 0.555 119.846 119.800 -0.848 0.000 2.020 9 Q HA -0.134 4.192 4.340 -0.023 0.000 0.202 9 Q C 2.206 177.979 176.000 -0.379 0.000 0.982 9 Q CA 2.959 58.194 55.803 -0.947 0.000 0.838 9 Q CB -1.310 27.138 28.738 -0.482 0.000 0.899 9 Q HN 0.325 nan 8.270 nan 0.000 0.423 10 T N -2.112 112.333 114.554 -0.181 0.000 2.867 10 T HA 0.033 4.369 4.350 -0.023 0.000 0.268 10 T C 1.870 176.559 174.700 -0.018 0.000 1.057 10 T CA 1.024 63.085 62.100 -0.065 0.000 1.136 10 T CB -0.598 68.256 68.868 -0.023 0.000 0.874 10 T HN 0.328 nan 8.240 nan 0.000 0.466 11 A N 0.650 123.445 122.820 -0.041 0.000 1.969 11 A HA 0.153 4.460 4.320 -0.023 0.000 0.218 11 A C 1.988 179.634 177.584 0.104 0.000 1.169 11 A CA 1.040 53.101 52.037 0.041 0.000 0.635 11 A CB -1.056 17.961 19.000 0.029 0.000 0.810 11 A HN 0.516 nan 8.150 nan 0.000 0.445 12 F N 0.467 120.376 119.950 -0.069 0.000 2.075 12 F HA -0.249 4.263 4.527 -0.026 0.000 0.297 12 F C 2.448 178.270 175.800 0.037 0.000 1.113 12 F CA 2.076 60.094 58.000 0.031 0.000 1.218 12 F CB -0.481 38.479 39.000 -0.066 0.000 0.984 12 F HN 0.299 nan 8.300 nan 0.000 0.472 13 c N 0.852 119.565 118.600 0.190 0.000 2.440 13 c HA -0.133 4.423 4.570 -0.023 0.000 0.278 13 c C 2.422 176.521 174.090 0.016 0.000 1.295 13 c CA 1.083 57.476 56.329 0.107 0.000 1.738 13 c CB -1.468 41.110 42.510 0.113 0.000 1.987 13 c HN 0.538 nan 8.230 nan 0.000 0.492 14 N N 1.086 119.799 118.700 0.021 0.000 2.300 14 N HA -0.008 4.719 4.740 -0.023 0.000 0.179 14 N C 0.651 176.166 175.510 0.007 0.000 1.016 14 N CA 0.598 53.659 53.050 0.019 0.000 0.876 14 N CB -0.246 38.263 38.487 0.037 0.000 0.979 14 N HN 0.387 nan 8.380 nan 0.000 0.432 15 S N 1.081 116.775 115.700 -0.009 0.000 2.584 15 S HA 0.123 4.580 4.470 -0.023 0.000 0.273 15 S C 0.688 175.251 174.600 -0.061 0.000 1.311 15 S CA -0.601 57.593 58.200 -0.011 0.000 1.034 15 S CB 1.480 64.691 63.200 0.018 0.000 0.939 15 S HN 0.138 nan 8.310 nan 0.000 0.513 16 D N 0.787 121.172 120.400 -0.024 0.000 2.194 16 D HA 0.093 4.719 4.640 -0.023 0.000 0.204 16 D C -0.150 176.123 176.300 -0.045 0.000 0.964 16 D CA 1.081 55.061 54.000 -0.033 0.000 0.846 16 D CB 0.089 40.888 40.800 -0.001 0.000 0.962 16 D HN 0.210 nan 8.370 nan 0.000 0.490 17 L N 0.189 121.400 121.223 -0.021 0.000 2.436 17 L HA 0.314 4.641 4.340 -0.023 0.000 0.268 17 L C -0.688 176.198 176.870 0.026 0.000 0.974 17 L CA -0.957 53.879 54.840 -0.007 0.000 0.826 17 L CB 2.611 44.678 42.059 0.014 0.000 1.291 17 L HN -0.245 nan 8.230 nan 0.000 0.406 18 V N 1.849 121.800 119.914 0.061 0.000 2.483 18 V HA 0.878 4.984 4.120 -0.023 0.000 0.297 18 V C -0.496 175.737 176.094 0.232 0.000 1.027 18 V CA -0.531 61.874 62.300 0.174 0.000 0.855 18 V CB 1.419 33.424 31.823 0.303 0.000 0.995 18 V HN 0.675 nan 8.190 nan 0.000 0.424 19 I N 2.065 122.736 120.570 0.169 0.000 2.969 19 I HA 0.847 5.003 4.170 -0.023 0.000 0.307 19 I C -0.437 175.737 176.117 0.094 0.000 1.149 19 I CA -1.465 59.888 61.300 0.087 0.000 1.008 19 I CB 2.516 40.505 38.000 -0.019 0.000 1.232 19 I HN 0.861 nan 8.210 nan 0.000 0.435 20 R N 3.571 124.068 120.500 -0.006 0.000 2.294 20 R HA 0.946 5.272 4.340 -0.023 0.000 0.319 20 R C -1.031 175.224 176.300 -0.076 0.000 0.984 20 R CA -0.435 55.638 56.100 -0.046 0.000 0.861 20 R CB 1.674 31.822 30.300 -0.253 0.000 1.104 20 R HN 0.975 nan 8.270 nan 0.000 0.451 21 A N 1.412 124.237 122.820 0.008 0.000 2.606 21 A HA 0.737 5.044 4.320 -0.023 0.000 0.293 21 A C -1.311 176.326 177.584 0.087 0.000 1.082 21 A CA -0.824 51.191 52.037 -0.035 0.000 0.685 21 A CB 1.526 20.434 19.000 -0.153 0.000 1.284 21 A HN 0.912 nan 8.150 nan 0.000 0.408 22 K N 0.811 121.230 120.400 0.031 0.000 2.185 22 K HA 0.723 5.029 4.320 -0.023 0.000 0.269 22 K C -0.895 175.724 176.600 0.031 0.000 0.987 22 K CA -0.489 55.890 56.287 0.154 0.000 0.865 22 K CB 0.586 nan 32.500 nan 0.000 1.090 22 K HN 0.596 nan 8.250 nan 0.000 0.450 23 F N 2.062 121.968 119.950 -0.073 0.000 2.427 23 F HA 0.139 4.654 4.527 -0.020 0.000 0.352 23 F C 1.817 177.568 175.800 -0.083 0.000 1.100 23 F CA -0.465 57.420 58.000 -0.191 0.000 1.191 23 F CB 1.539 40.225 39.000 -0.523 0.000 1.128 23 F HN 0.341 nan 8.300 nan 0.000 0.533 24 V N 2.664 122.594 119.914 0.028 0.000 2.283 24 V HA 0.061 4.168 4.120 -0.023 0.000 0.243 24 V C 1.316 177.447 176.094 0.062 0.000 1.039 24 V CA 1.805 64.113 62.300 0.014 0.000 1.016 24 V CB -0.736 31.051 31.823 -0.060 0.000 0.650 24 V HN 1.014 nan 8.190 nan 0.000 0.449 25 G N -1.010 107.845 108.800 0.092 0.000 2.529 25 G HA2 0.335 4.281 3.960 -0.023 0.000 0.238 25 G HA3 0.335 4.281 3.960 -0.023 0.000 0.238 25 G C -0.309 174.656 174.900 0.109 0.000 1.207 25 G CA 0.160 45.313 45.100 0.088 0.000 0.928 25 G HN 0.277 nan 8.290 nan 0.000 0.495 26 T N 1.559 116.147 114.554 0.057 0.000 2.940 26 T HA 0.501 4.837 4.350 -0.023 0.000 0.309 26 T C -1.982 172.689 174.700 -0.048 0.000 1.056 26 T CA -0.590 61.525 62.100 0.026 0.000 1.137 26 T CB 1.063 69.936 68.868 0.009 0.000 0.976 26 T HN 0.441 nan 8.240 nan 0.000 0.547 27 P HA 0.253 nan 4.420 nan 0.000 0.275 27 P C -0.542 176.617 177.300 -0.235 0.000 1.228 27 P CA -0.440 62.388 63.100 -0.453 0.000 0.786 27 P CB 0.592 31.761 31.700 -0.884 0.000 0.927 28 E N 0.682 120.755 120.200 -0.211 0.000 2.167 28 E HA 0.319 4.656 4.350 -0.023 0.000 0.284 28 E C -0.640 175.877 176.600 -0.138 0.000 1.016 28 E CA -0.730 55.586 56.400 -0.140 0.000 0.817 28 E CB 1.015 30.633 29.700 -0.136 0.000 1.080 28 E HN 0.171 nan 8.360 nan 0.000 0.397 29 V N 3.641 123.501 119.914 -0.089 0.000 2.417 29 V HA 0.202 4.308 4.120 -0.023 0.000 0.291 29 V C -0.249 175.829 176.094 -0.027 0.000 1.024 29 V CA -0.955 61.312 62.300 -0.054 0.000 0.861 29 V CB 1.413 33.210 31.823 -0.044 0.000 0.985 29 V HN 0.559 nan 8.190 nan 0.000 0.436 30 N N 3.408 122.108 118.700 0.000 0.000 2.609 30 N HA 0.232 4.959 4.740 -0.023 0.000 0.234 30 N C 0.096 175.624 175.510 0.030 0.000 1.001 30 N CA -0.280 52.779 53.050 0.015 0.000 0.926 30 N CB 0.882 39.385 38.487 0.028 0.000 1.130 30 N HN 0.669 nan 8.380 nan 0.000 0.510 31 Q N 2.251 122.060 119.800 0.016 0.000 3.107 31 Q HA 0.131 4.457 4.340 -0.023 0.000 0.268 31 Q C -0.057 175.957 176.000 0.023 0.000 1.382 31 Q CA 0.284 56.097 55.803 0.018 0.000 0.927 31 Q CB 0.092 28.834 28.738 0.007 0.000 1.755 31 Q HN 0.646 nan 8.270 nan 0.000 0.545 32 T N -2.837 111.739 114.554 0.037 0.000 3.608 32 T HA -0.008 4.329 4.350 -0.023 0.000 0.293 32 T C 1.385 176.118 174.700 0.055 0.000 0.933 32 T CA -0.008 62.114 62.100 0.036 0.000 1.081 32 T CB 0.326 69.210 68.868 0.025 0.000 1.166 32 T HN 0.199 nan 8.240 nan 0.000 0.500 33 T N 2.034 116.638 114.554 0.084 0.000 3.022 33 T HA 0.375 4.711 4.350 -0.023 0.000 0.250 33 T C 0.753 175.579 174.700 0.211 0.000 1.060 33 T CA -0.022 62.158 62.100 0.134 0.000 1.013 33 T CB -0.156 68.788 68.868 0.127 0.000 0.982 33 T HN 0.307 nan 8.240 nan 0.000 0.508 34 L N 0.288 121.597 121.223 0.143 0.000 3.843 34 L HA -0.209 4.117 4.340 -0.023 0.000 0.411 34 L C -0.776 176.143 176.870 0.082 0.000 1.205 34 L CA 0.338 55.233 54.840 0.092 0.000 0.945 34 L CB -1.831 40.259 42.059 0.052 0.000 1.929 34 L HN 0.347 nan 8.230 nan 0.000 0.934 35 Y N -0.102 120.237 120.300 0.067 0.000 2.468 35 Y HA 0.591 5.127 4.550 -0.023 0.000 0.342 35 Y C 0.587 176.521 175.900 0.057 0.000 1.021 35 Y CA -0.468 57.692 58.100 0.101 0.000 1.079 35 Y CB 1.727 40.282 38.460 0.159 0.000 1.226 35 Y HN 0.227 nan 8.280 nan 0.000 0.460 36 Q N 2.655 122.553 119.800 0.164 0.000 2.496 36 Q HA 0.822 5.148 4.340 -0.023 0.000 0.286 36 Q C -1.552 174.421 176.000 -0.045 0.000 1.103 36 Q CA -1.460 54.350 55.803 0.012 0.000 0.813 36 Q CB 3.028 31.717 28.738 -0.081 0.000 1.444 36 Q HN 0.728 nan 8.270 nan 0.000 0.443 37 R N -0.189 120.165 120.500 -0.244 0.000 2.651 37 R HA 0.509 4.836 4.340 -0.023 0.000 0.278 37 R C -1.754 174.406 176.300 -0.232 0.000 1.010 37 R CA -0.864 55.039 56.100 -0.327 0.000 0.896 37 R CB 1.114 30.939 30.300 -0.791 0.000 1.211 37 R HN 0.623 nan 8.270 nan 0.000 0.456 38 Y N 0.713 121.006 120.300 -0.011 0.000 2.331 38 Y HA 0.253 4.793 4.550 -0.016 0.000 0.338 38 Y C 0.336 176.181 175.900 -0.091 0.000 0.992 38 Y CA -0.723 57.386 58.100 0.014 0.000 1.121 38 Y CB 1.844 40.359 38.460 0.091 0.000 1.184 38 Y HN 0.626 nan 8.280 nan 0.000 0.469 39 E N 4.202 124.404 120.200 0.004 0.000 2.324 39 E HA 0.355 4.691 4.350 -0.023 0.000 0.271 39 E C -1.152 175.208 176.600 -0.400 0.000 1.028 39 E CA -0.398 55.754 56.400 -0.414 0.000 0.890 39 E CB 0.451 29.909 29.700 -0.405 0.000 1.004 39 E HN 0.584 nan 8.360 nan 0.000 0.431 40 I N 0.498 120.768 120.570 -0.500 0.000 2.608 40 I HA 0.511 4.667 4.170 -0.023 0.000 0.295 40 I C -0.543 175.373 176.117 -0.335 0.000 1.049 40 I CA -0.804 60.212 61.300 -0.473 0.000 1.063 40 I CB 1.806 39.435 38.000 -0.618 0.000 1.248 40 I HN 0.260 nan 8.210 nan 0.000 0.424 41 K N 5.982 126.236 120.400 -0.244 0.000 2.268 41 K HA 0.560 4.866 4.320 -0.023 0.000 0.276 41 K C -0.429 176.078 176.600 -0.154 0.000 1.080 41 K CA -0.470 55.714 56.287 -0.173 0.000 0.910 41 K CB 0.786 nan 32.500 nan 0.000 1.163 41 K HN 0.886 nan 8.250 nan 0.000 0.465 42 M N 2.789 122.295 119.600 -0.157 0.000 2.228 42 M HA 0.108 4.574 4.480 -0.023 0.000 0.351 42 M C 0.357 176.577 176.300 -0.133 0.000 1.233 42 M CA 0.544 55.757 55.300 -0.144 0.000 1.129 42 M CB 0.909 33.427 32.600 -0.137 0.000 1.604 42 M HN 0.757 nan 8.290 nan 0.000 0.457 43 T N 2.330 116.795 114.554 -0.148 0.000 3.087 43 T HA 0.305 4.641 4.350 -0.023 0.000 0.237 43 T C 0.281 174.860 174.700 -0.202 0.000 0.990 43 T CA 0.592 62.597 62.100 -0.158 0.000 1.160 43 T CB 0.110 68.879 68.868 -0.164 0.000 0.923 43 T HN 0.698 nan 8.240 nan 0.000 0.442 44 K N 0.739 120.971 120.400 -0.281 0.000 2.527 44 K HA 0.816 5.122 4.320 -0.023 0.000 0.260 44 K C -1.616 174.673 176.600 -0.518 0.000 0.937 44 K CA -0.866 55.182 56.287 -0.399 0.000 0.826 44 K CB 1.655 33.856 32.500 -0.498 0.000 1.359 44 K HN 0.276 nan 8.250 nan 0.000 0.434 45 M N 2.223 121.531 119.600 -0.487 0.000 2.311 45 M HA 0.571 5.038 4.480 -0.023 0.000 0.325 45 M C -1.031 175.035 176.300 -0.389 0.000 1.061 45 M CA -0.533 54.548 55.300 -0.365 0.000 0.957 45 M CB 1.288 33.793 32.600 -0.158 0.000 1.646 45 M HN 0.789 nan 8.290 nan 0.000 0.434 46 Y N 2.417 122.776 120.300 0.098 0.000 2.445 46 Y HA 0.425 4.964 4.550 -0.018 0.000 0.247 46 Y C 0.076 176.124 175.900 0.247 0.000 1.129 46 Y CA -0.236 57.993 58.100 0.215 0.000 1.251 46 Y CB 0.730 39.404 38.460 0.357 0.000 1.176 46 Y HN 0.508 nan 8.280 nan 0.000 0.522 47 K N -0.496 120.044 120.400 0.233 0.000 2.582 47 K HA 0.486 4.793 4.320 -0.023 0.000 0.259 47 K C -0.365 176.251 176.600 0.025 0.000 0.973 47 K CA 0.331 56.678 56.287 0.101 0.000 0.880 47 K CB 1.055 33.511 32.500 -0.074 0.000 1.310 47 K HN 0.197 nan 8.250 nan 0.000 0.443 48 G N 1.309 110.119 108.800 0.016 0.000 3.358 48 G HA2 0.180 4.127 3.960 -0.023 0.000 0.106 48 G HA3 0.180 4.127 3.960 -0.023 0.000 0.106 48 G C 0.240 175.142 174.900 0.004 0.000 1.614 48 G CA 0.267 45.369 45.100 0.002 0.000 1.046 48 G HN 1.245 nan 8.290 nan 0.000 0.320 49 F N 0.952 120.903 119.950 0.003 0.000 2.667 49 F HA 0.353 4.866 4.527 -0.023 0.000 0.195 49 F C 1.383 177.195 175.800 0.020 0.000 1.054 49 F CA 2.838 60.843 58.000 0.009 0.000 0.827 49 F CB -2.274 nan 39.000 nan 0.000 0.671 49 F HN 2.449 nan 8.300 nan 0.000 0.845 50 Q N -1.902 117.907 119.800 0.014 0.000 1.776 50 Q HA 0.596 4.923 4.340 -0.023 0.000 0.154 50 Q C 1.021 177.028 176.000 0.011 0.000 0.621 50 Q CA 1.079 56.892 55.803 0.018 0.000 1.066 50 Q CB -1.698 nan 28.738 nan 0.000 1.129 50 Q HN 2.768 nan 8.270 nan 0.000 0.677 51 A N 0.060 122.884 122.820 0.007 0.000 2.265 51 A HA 0.676 4.983 4.320 -0.023 0.000 0.213 51 A C 1.489 179.074 177.584 0.002 0.000 1.255 51 A CA 0.923 52.962 52.037 0.003 0.000 0.862 51 A CB -1.335 nan 19.000 nan 0.000 0.852 51 A HN 2.196 nan 8.150 nan 0.000 0.484 52 L N -0.963 120.262 121.223 0.003 0.000 2.516 52 L HA 0.455 4.781 4.340 -0.023 0.000 0.288 52 L C 1.476 178.346 176.870 -0.001 0.000 1.246 52 L CA 0.237 55.078 54.840 0.001 0.000 0.844 52 L CB -1.596 nan 42.059 nan 0.000 1.106 52 L HN 0.857 nan 8.230 nan 0.000 0.509 53 G N 0.249 109.048 108.800 -0.002 0.000 2.149 53 G HA2 0.384 4.330 3.960 -0.023 0.000 0.997 53 G HA3 0.384 4.330 3.960 -0.023 0.000 0.997 53 G C 0.707 175.606 174.900 -0.002 0.000 1.152 53 G CA 2.272 47.370 45.100 -0.003 0.000 1.514 53 G HN 3.106 nan 8.290 nan 0.000 0.837 54 D N -2.987 117.411 120.400 -0.003 0.000 4.376 54 D HA 0.405 5.031 4.640 -0.023 0.000 0.143 54 D C 0.534 176.834 176.300 -0.001 0.000 0.844 54 D CA 2.413 56.412 54.000 -0.003 0.000 1.035 54 D CB -1.235 nan 40.800 nan 0.000 0.592 54 D HN 2.543 nan 8.370 nan 0.000 0.601 55 A N -1.436 121.385 122.820 0.001 0.000 2.612 55 A HA 1.103 5.409 4.320 -0.023 0.000 0.293 55 A C 0.236 177.824 177.584 0.008 0.000 1.075 55 A CA 1.131 53.170 52.037 0.004 0.000 0.680 55 A CB 0.851 nan 19.000 nan 0.000 1.279 55 A HN 2.591 nan 8.150 nan 0.000 0.411 56 A N -0.199 122.630 122.820 0.016 0.000 3.421 56 A HA 0.823 5.129 4.320 -0.023 0.000 0.174 56 A C 1.352 178.952 177.584 0.026 0.000 0.804 56 A CA 1.799 53.845 52.037 0.016 0.000 1.121 56 A CB -1.099 nan 19.000 nan 0.000 1.911 56 A HN 2.668 nan 8.150 nan 0.000 0.759 57 D N -0.743 119.684 120.400 0.044 0.000 4.318 57 D HA -0.314 4.313 4.640 -0.023 0.000 0.353 57 D C 0.670 176.975 176.300 0.009 0.000 0.570 57 D CA 2.490 56.524 54.000 0.057 0.000 1.451 57 D CB -1.585 nan 40.800 nan 0.000 0.777 57 D HN 1.545 nan 8.370 nan 0.000 0.370 58 I N 1.704 122.267 120.570 -0.011 0.000 2.294 58 I HA 0.482 4.638 4.170 -0.023 0.000 0.295 58 I C 1.437 177.507 176.117 -0.078 0.000 1.098 58 I CA 0.556 61.849 61.300 -0.012 0.000 1.277 58 I CB 0.540 38.527 38.000 -0.021 0.000 1.434 58 I HN 0.537 nan 8.210 nan 0.000 0.498 59 R N 4.657 125.097 120.500 -0.100 0.000 2.541 59 R HA 0.310 4.637 4.340 -0.023 0.000 0.332 59 R C -1.062 174.920 176.300 -0.530 0.000 0.951 59 R CA -0.339 55.583 56.100 -0.297 0.000 1.136 59 R CB -0.091 30.010 30.300 -0.332 0.000 1.449 59 R HN 0.309 nan 8.270 nan 0.000 0.531 60 F N 0.581 120.475 119.950 -0.094 0.000 2.508 60 F HA 0.520 5.033 4.527 -0.023 0.000 0.325 60 F C -0.267 175.432 175.800 -0.168 0.000 1.090 60 F CA -1.332 56.547 58.000 -0.202 0.000 0.945 60 F CB 2.311 41.105 39.000 -0.342 0.000 1.156 60 F HN -0.269 nan 8.300 nan 0.000 0.463 61 V N 4.535 124.425 119.914 -0.039 0.000 2.417 61 V HA 0.481 4.587 4.120 -0.023 0.000 0.291 61 V C -1.398 174.683 176.094 -0.023 0.000 1.024 61 V CA -0.555 61.745 62.300 0.001 0.000 0.861 61 V CB 0.783 32.560 31.823 -0.076 0.000 0.985 61 V HN 0.597 nan 8.190 nan 0.000 0.436 62 Y N 4.044 124.308 120.300 -0.060 0.000 2.387 62 Y HA 0.746 5.282 4.550 -0.023 0.000 0.330 62 Y C 0.634 176.559 175.900 0.042 0.000 1.133 62 Y CA -0.206 57.823 58.100 -0.117 0.000 1.152 62 Y CB 2.166 40.279 38.460 -0.579 0.000 1.215 62 Y HN 0.661 nan 8.280 nan 0.000 0.466 63 T N 3.347 118.135 114.554 0.390 0.000 2.886 63 T HA 0.397 4.734 4.350 -0.023 0.000 0.330 63 T C -3.038 171.694 174.700 0.054 0.000 1.488 63 T CA -1.851 60.450 62.100 0.336 0.000 1.054 63 T CB 1.413 70.497 68.868 0.359 0.000 1.348 63 T HN 0.176 nan 8.240 nan 0.000 0.489 64 P HA 0.253 nan 4.420 nan 0.000 0.269 64 P C 0.029 177.209 177.300 -0.201 0.000 1.217 64 P CA 0.043 62.776 63.100 -0.610 0.000 0.783 64 P CB 0.384 31.858 31.700 -0.376 0.000 0.898 65 A N 2.502 125.215 122.820 -0.177 0.000 1.898 65 A HA 0.008 4.314 4.320 -0.023 0.000 0.214 65 A C 0.943 178.512 177.584 -0.025 0.000 1.183 65 A CA 1.330 53.336 52.037 -0.052 0.000 0.622 65 A CB -0.602 18.379 19.000 -0.031 0.000 0.824 65 A HN 0.443 nan 8.150 nan 0.000 0.444 66 M N 0.612 120.186 119.600 -0.044 0.000 2.146 66 M HA 0.217 4.683 4.480 -0.023 0.000 0.357 66 M C 0.606 176.897 176.300 -0.015 0.000 1.261 66 M CA -0.161 55.123 55.300 -0.028 0.000 1.106 66 M CB 0.604 33.186 32.600 -0.030 0.000 1.612 66 M HN 0.401 nan 8.290 nan 0.000 0.470 67 E N 1.230 121.423 120.200 -0.013 0.000 2.118 67 E HA -0.187 4.150 4.350 -0.023 0.000 0.195 67 E C 1.739 178.339 176.600 0.000 0.000 0.992 67 E CA 1.807 58.206 56.400 -0.002 0.000 0.804 67 E CB 0.198 29.871 29.700 -0.044 0.000 0.741 67 E HN 0.853 nan 8.360 nan 0.000 0.458 68 S N 0.350 116.043 115.700 -0.012 0.000 2.383 68 S HA -0.123 4.333 4.470 -0.023 0.000 0.229 68 S C 1.805 176.408 174.600 0.004 0.000 1.030 68 S CA 1.017 59.213 58.200 -0.006 0.000 1.002 68 S CB -0.063 63.130 63.200 -0.012 0.000 0.829 68 S HN 0.135 nan 8.310 nan 0.000 0.467 69 V N 0.526 120.441 119.914 0.001 0.000 3.170 69 V HA 0.293 4.399 4.120 -0.023 0.000 0.354 69 V C 0.036 176.139 176.094 0.015 0.000 1.350 69 V CA -0.143 62.160 62.300 0.005 0.000 1.244 69 V CB -1.373 30.446 31.823 -0.007 0.000 1.222 69 V HN 0.812 nan 8.190 nan 0.000 0.478 70 c N 0.038 118.658 118.600 0.034 0.000 4.550 70 c HA -0.134 4.423 4.570 -0.023 0.000 0.282 70 c C 1.338 175.483 174.090 0.092 0.000 1.290 70 c CA -0.282 56.088 56.329 0.069 0.000 1.964 70 c CB -2.613 39.943 42.510 0.078 0.000 1.284 70 c HN 0.803 nan 8.230 nan 0.000 0.758 71 G N -0.230 108.610 108.800 0.066 0.000 2.354 71 G HA2 0.389 4.336 3.960 -0.023 0.000 0.266 71 G HA3 0.389 4.336 3.960 -0.023 0.000 0.266 71 G C -0.439 174.582 174.900 0.202 0.000 1.242 71 G CA 0.086 45.248 45.100 0.104 0.000 0.923 71 G HN 0.664 nan 8.290 nan 0.000 0.476 72 Y N 3.421 123.812 120.300 0.153 0.000 2.442 72 Y HA 0.438 4.969 4.550 -0.031 0.000 0.330 72 Y C -0.606 175.448 175.900 0.258 0.000 1.129 72 Y CA -1.026 57.169 58.100 0.158 0.000 1.365 72 Y CB 0.588 39.111 38.460 0.104 0.000 1.233 72 Y HN 0.394 nan 8.280 nan 0.000 0.529 73 F N 7.069 126.626 119.950 -0.654 0.000 2.467 73 F HA 0.341 4.854 4.527 -0.024 0.000 0.336 73 F C -1.326 173.889 175.800 -0.975 0.000 1.123 73 F CA -0.907 56.777 58.000 -0.527 0.000 0.964 73 F CB 0.530 39.374 39.000 -0.259 0.000 1.136 73 F HN 0.639 nan 8.300 nan 0.000 0.447 74 H N 5.421 123.575 119.070 -1.527 0.000 2.552 74 H HA 0.373 4.917 4.556 -0.020 0.000 0.311 74 H C 0.903 175.408 175.328 -1.372 0.000 1.071 74 H CA -0.006 55.189 56.048 -1.422 0.000 1.307 74 H CB 1.116 30.117 29.762 -1.269 0.000 1.416 74 H HN 0.820 nan 8.280 nan 0.000 0.464 75 R N 2.615 122.382 120.500 -1.222 0.000 2.128 75 R HA 0.091 4.418 4.340 -0.023 0.000 0.211 75 R C 0.286 176.268 176.300 -0.530 0.000 1.067 75 R CA 0.477 56.125 56.100 -0.753 0.000 1.010 75 R CB 0.141 30.230 30.300 -0.352 0.000 0.922 75 R HN 0.544 nan 8.270 nan 0.000 0.457 76 S N 0.775 116.131 115.700 -0.573 0.000 3.298 76 S HA -0.158 4.299 4.470 -0.023 0.000 0.389 76 S C 0.394 174.959 174.600 -0.059 0.000 1.186 76 S CA -0.030 58.069 58.200 -0.169 0.000 1.034 76 S CB 0.099 63.268 63.200 -0.053 0.000 0.735 76 S HN 0.456 nan 8.310 nan 0.000 0.510 77 H N 3.362 122.419 119.070 -0.021 0.000 2.307 77 H HA 0.090 4.630 4.556 -0.026 0.000 0.303 77 H C 1.539 176.893 175.328 0.043 0.000 1.073 77 H CA 1.677 57.730 56.048 0.009 0.000 1.338 77 H CB -0.580 29.187 29.762 0.008 0.000 1.389 77 H HN 0.780 nan 8.280 nan 0.000 0.503 78 N N 1.516 120.334 118.700 0.197 0.000 2.458 78 N HA 0.098 4.825 4.740 -0.023 0.000 0.270 78 N C 0.950 176.561 175.510 0.169 0.000 1.102 78 N CA -0.215 52.923 53.050 0.146 0.000 0.967 78 N CB 0.087 38.643 38.487 0.115 0.000 1.078 78 N HN 0.545 nan 8.380 nan 0.000 0.471 79 R N 0.359 120.946 120.500 0.145 0.000 2.313 79 R HA 0.063 4.389 4.340 -0.023 0.000 0.199 79 R C 1.498 177.895 176.300 0.163 0.000 0.958 79 R CA 0.960 57.160 56.100 0.165 0.000 1.047 79 R CB -0.059 30.312 30.300 0.119 0.000 0.955 79 R HN 0.493 nan 8.270 nan 0.000 0.481 80 S N 1.066 116.847 115.700 0.135 0.000 2.461 80 S HA -0.093 4.363 4.470 -0.023 0.000 0.228 80 S C 0.654 175.334 174.600 0.134 0.000 1.005 80 S CA 0.061 58.327 58.200 0.110 0.000 0.942 80 S CB -0.002 63.245 63.200 0.077 0.000 0.776 80 S HN 0.498 nan 8.310 nan 0.000 0.514 81 E N 1.802 122.110 120.200 0.181 0.000 2.366 81 E HA 0.029 4.365 4.350 -0.023 0.000 0.266 81 E C -0.589 176.152 176.600 0.235 0.000 1.015 81 E CA 0.064 56.557 56.400 0.157 0.000 0.906 81 E CB 0.418 30.199 29.700 0.135 0.000 0.979 81 E HN 0.448 nan 8.360 nan 0.000 0.443 82 E N 3.256 123.526 120.200 0.118 0.000 2.289 82 E HA 0.191 4.527 4.350 -0.023 0.000 0.278 82 E C -1.006 175.654 176.600 0.101 0.000 1.032 82 E CA -0.124 56.372 56.400 0.161 0.000 0.854 82 E CB 0.741 30.486 29.700 0.075 0.000 1.046 82 E HN 0.304 nan 8.360 nan 0.000 0.409 83 F N 2.045 122.121 119.950 0.211 0.000 2.508 83 F HA 0.241 4.763 4.527 -0.008 0.000 0.325 83 F C -0.082 175.831 175.800 0.188 0.000 1.090 83 F CA -0.946 57.191 58.000 0.229 0.000 0.945 83 F CB 1.167 40.362 39.000 0.326 0.000 1.156 83 F HN 0.212 nan 8.300 nan 0.000 0.463 84 L N 4.983 126.407 121.223 0.334 0.000 2.281 84 L HA 0.457 4.783 4.340 -0.023 0.000 0.285 84 L C -0.911 176.088 176.870 0.214 0.000 1.074 84 L CA -0.212 54.768 54.840 0.232 0.000 0.817 84 L CB 0.434 42.601 42.059 0.179 0.000 1.168 84 L HN 0.492 nan 8.230 nan 0.000 0.434 85 I N 4.987 125.657 120.570 0.166 0.000 2.389 85 I HA 0.441 4.598 4.170 -0.023 0.000 0.288 85 I C 0.048 176.250 176.117 0.141 0.000 0.999 85 I CA 0.006 61.382 61.300 0.126 0.000 1.129 85 I CB 1.792 39.827 38.000 0.058 0.000 1.288 85 I HN 0.684 nan 8.210 nan 0.000 0.444 86 A N 4.858 127.788 122.820 0.183 0.000 2.311 86 A HA 0.931 5.237 4.320 -0.023 0.000 0.306 86 A C -0.088 177.579 177.584 0.139 0.000 1.189 86 A CA -0.282 51.873 52.037 0.196 0.000 0.791 86 A CB 0.736 19.926 19.000 0.316 0.000 1.172 86 A HN 0.805 nan 8.150 nan 0.000 0.481 87 G N 1.302 110.162 108.800 0.100 0.000 2.687 87 G HA2 0.570 4.516 3.960 -0.023 0.000 0.291 87 G HA3 0.570 4.516 3.960 -0.023 0.000 0.291 87 G C -1.358 173.593 174.900 0.084 0.000 1.420 87 G CA -0.734 44.424 45.100 0.096 0.000 0.796 87 G HN 0.486 nan 8.290 nan 0.000 0.485 88 K N -0.193 120.272 120.400 0.108 0.000 2.110 88 K HA 0.457 4.763 4.320 -0.023 0.000 0.263 88 K C -1.009 175.654 176.600 0.106 0.000 0.975 88 K CA -0.750 55.590 56.287 0.088 0.000 0.895 88 K CB 2.393 34.942 32.500 0.081 0.000 1.060 88 K HN 0.281 nan 8.250 nan 0.000 0.448 89 L N 2.839 124.100 121.223 0.063 0.000 2.257 89 L HA 0.186 4.513 4.340 -0.023 0.000 0.290 89 L C -0.740 176.147 176.870 0.028 0.000 1.044 89 L CA 0.307 55.182 54.840 0.060 0.000 0.810 89 L CB 0.731 42.808 42.059 0.030 0.000 1.193 89 L HN 0.452 nan 8.230 nan 0.000 0.425 90 Q N 3.827 123.649 119.800 0.037 0.000 2.310 90 Q HA 0.556 4.882 4.340 -0.023 0.000 0.270 90 Q C 0.602 176.562 176.000 -0.068 0.000 1.025 90 Q CA 0.366 56.125 55.803 -0.073 0.000 0.772 90 Q CB 1.662 30.224 28.738 -0.294 0.000 1.253 90 Q HN 0.897 nan 8.270 nan 0.000 0.450 91 D N 1.950 122.305 120.400 -0.076 0.000 4.426 91 D HA -0.233 4.394 4.640 -0.023 0.000 0.191 91 D C 0.765 177.036 176.300 -0.048 0.000 0.908 91 D CA 1.272 55.229 54.000 -0.072 0.000 2.019 91 D CB -1.661 nan 40.800 nan 0.000 1.119 91 D HN 0.874 nan 8.370 nan 0.000 0.419 92 G N -0.819 107.952 108.800 -0.047 0.000 4.247 92 G HA2 0.534 4.480 3.960 -0.023 0.000 0.231 92 G HA3 0.534 4.480 3.960 -0.023 0.000 0.231 92 G C 0.068 174.961 174.900 -0.013 0.000 1.079 92 G CA 0.585 45.670 45.100 -0.025 0.000 0.850 92 G HN 1.114 nan 8.290 nan 0.000 0.435 93 L N 0.896 122.101 121.223 -0.029 0.000 2.334 93 L HA 0.637 4.963 4.340 -0.023 0.000 0.273 93 L C -0.412 176.514 176.870 0.094 0.000 1.013 93 L CA -1.288 53.534 54.840 -0.029 0.000 0.816 93 L CB 2.251 44.071 42.059 -0.399 0.000 1.278 93 L HN -0.036 nan 8.230 nan 0.000 0.431 94 L N 1.855 123.163 121.223 0.141 0.000 2.361 94 L HA 0.275 4.602 4.340 -0.023 0.000 0.278 94 L C -0.621 176.334 176.870 0.141 0.000 1.113 94 L CA 0.514 55.442 54.840 0.147 0.000 0.849 94 L CB -0.074 42.048 42.059 0.104 0.000 1.155 94 L HN 0.395 nan 8.230 nan 0.000 0.452 95 H N 4.257 123.414 119.070 0.144 0.000 2.469 95 H HA 0.696 5.238 4.556 -0.023 0.000 0.342 95 H C -0.830 174.589 175.328 0.152 0.000 1.115 95 H CA -0.235 55.927 56.048 0.189 0.000 1.204 95 H CB 1.663 31.519 29.762 0.157 0.000 1.492 95 H HN 0.563 nan 8.280 nan 0.000 0.499 96 I N 1.410 122.133 120.570 0.255 0.000 2.828 96 I HA 0.387 4.543 4.170 -0.023 0.000 0.302 96 I C -0.180 176.053 176.117 0.192 0.000 1.101 96 I CA -0.259 61.131 61.300 0.150 0.000 1.031 96 I CB 2.239 40.242 38.000 0.004 0.000 1.231 96 I HN 0.815 nan 8.210 nan 0.000 0.427 97 T N -0.844 113.799 114.554 0.149 0.000 2.858 97 T HA 0.350 4.686 4.350 -0.023 0.000 0.285 97 T C 0.740 175.559 174.700 0.198 0.000 1.052 97 T CA -0.247 61.961 62.100 0.180 0.000 1.009 97 T CB 1.149 70.110 68.868 0.154 0.000 1.241 97 T HN 0.481 nan 8.240 nan 0.000 0.542 98 T N 0.330 115.019 114.554 0.225 0.000 2.881 98 T HA -0.076 4.261 4.350 -0.023 0.000 0.270 98 T C 1.803 176.607 174.700 0.174 0.000 1.068 98 T CA 1.379 63.623 62.100 0.240 0.000 1.131 98 T CB -0.766 68.203 68.868 0.168 0.000 0.871 98 T HN 0.755 nan 8.240 nan 0.000 0.479 99 c N 1.349 120.034 118.600 0.141 0.000 2.563 99 c HA 0.236 4.792 4.570 -0.023 0.000 0.268 99 c C 1.562 175.735 174.090 0.139 0.000 1.365 99 c CA -0.825 55.581 56.329 0.128 0.000 1.754 99 c CB -0.896 41.681 42.510 0.111 0.000 1.932 99 c HN 0.336 nan 8.230 nan 0.000 0.536 100 S N 1.075 116.851 115.700 0.127 0.000 2.560 100 S HA 0.150 4.606 4.470 -0.023 0.000 0.284 100 S C -0.407 174.285 174.600 0.153 0.000 1.327 100 S CA -0.245 58.035 58.200 0.133 0.000 1.055 100 S CB 0.053 63.301 63.200 0.080 0.000 0.868 100 S HN 0.450 nan 8.310 nan 0.000 0.506 101 F N 4.194 124.191 119.950 0.079 0.000 2.490 101 F HA 0.295 4.799 4.527 -0.039 0.000 0.357 101 F C -0.431 175.420 175.800 0.086 0.000 1.166 101 F CA -0.134 57.927 58.000 0.101 0.000 1.116 101 F CB -0.005 39.082 39.000 0.145 0.000 1.171 101 F HN 0.177 nan 8.300 nan 0.000 0.576 102 V N 6.377 126.111 119.914 -0.300 0.000 2.357 102 V HA 0.732 4.839 4.120 -0.023 0.000 0.281 102 V C -0.236 175.728 176.094 -0.217 0.000 1.015 102 V CA -0.557 61.628 62.300 -0.191 0.000 0.827 102 V CB 0.806 32.497 31.823 -0.220 0.000 1.018 102 V HN 0.889 nan 8.190 nan 0.000 0.432 103 A N 6.553 129.233 122.820 -0.234 0.000 2.435 103 A HA 1.003 5.310 4.320 -0.023 0.000 0.304 103 A C -3.098 174.456 177.584 -0.050 0.000 1.064 103 A CA -2.004 49.925 52.037 -0.180 0.000 0.727 103 A CB 2.098 20.828 19.000 -0.450 0.000 1.284 103 A HN 0.546 nan 8.150 nan 0.000 0.415 104 P HA -0.050 nan 4.420 nan 0.000 0.266 104 P C 0.732 177.941 177.300 -0.152 0.000 1.195 104 P CA -0.128 62.622 63.100 -0.583 0.000 0.768 104 P CB 0.435 31.779 31.700 -0.595 0.000 0.838 105 W N 3.911 125.069 121.300 -0.237 0.000 2.358 105 W HA -0.195 4.470 4.660 0.009 0.000 0.303 105 W C 0.884 177.365 176.519 -0.063 0.000 1.208 105 W CA 1.229 58.520 57.345 -0.089 0.000 1.274 105 W CB -0.257 29.178 29.460 -0.041 0.000 1.138 105 W HN 0.349 nan 8.180 nan 0.000 0.515 106 N N 0.431 119.077 118.700 -0.090 0.000 2.459 106 N HA -0.139 4.588 4.740 -0.023 0.000 0.181 106 N C 1.840 177.246 175.510 -0.174 0.000 1.046 106 N CA 1.654 54.612 53.050 -0.154 0.000 0.904 106 N CB -0.397 38.057 38.487 -0.056 0.000 0.964 106 N HN 0.176 nan 8.380 nan 0.000 0.444 107 S N -0.183 115.420 115.700 -0.161 0.000 2.527 107 S HA 0.058 4.515 4.470 -0.023 0.000 0.222 107 S C 0.756 175.290 174.600 -0.111 0.000 0.985 107 S CA -0.164 57.963 58.200 -0.121 0.000 0.921 107 S CB -0.107 63.030 63.200 -0.106 0.000 0.772 107 S HN -0.020 nan 8.310 nan 0.000 0.529 108 L N 3.903 125.023 121.223 -0.172 0.000 2.455 108 L HA 0.298 4.624 4.340 -0.023 0.000 0.272 108 L C 1.078 177.847 176.870 -0.169 0.000 1.174 108 L CA 0.162 54.911 54.840 -0.152 0.000 0.869 108 L CB 0.571 42.465 42.059 -0.274 0.000 1.130 108 L HN 0.435 nan 8.230 nan 0.000 0.474 109 S N 4.133 119.777 115.700 -0.094 0.000 2.596 109 S HA 0.476 4.932 4.470 -0.023 0.000 0.262 109 S C 0.242 174.781 174.600 -0.102 0.000 1.218 109 S CA -0.868 57.282 58.200 -0.084 0.000 0.998 109 S CB 0.057 63.230 63.200 -0.046 0.000 1.060 109 S HN 0.529 nan 8.310 nan 0.000 0.552 110 L N -2.019 119.159 121.223 -0.076 0.000 2.485 110 L HA 0.526 4.852 4.340 -0.023 0.000 0.275 110 L C 1.070 177.893 176.870 -0.079 0.000 1.207 110 L CA -0.155 54.640 54.840 -0.074 0.000 0.855 110 L CB -0.640 41.388 42.059 -0.052 0.000 1.114 110 L HN 1.265 nan 8.230 nan 0.000 0.485 111 A N 1.292 124.056 122.820 -0.093 0.000 3.408 111 A HA -0.343 3.963 4.320 -0.023 0.000 0.269 111 A C 1.711 179.197 177.584 -0.164 0.000 1.124 111 A CA 1.802 53.770 52.037 -0.117 0.000 0.999 111 A CB -1.840 17.103 19.000 -0.095 0.000 1.067 111 A HN 1.003 nan 8.150 nan 0.000 0.815 112 Q N -0.704 119.018 119.800 -0.130 0.000 2.096 112 Q HA 0.032 4.358 4.340 -0.023 0.000 0.197 112 Q C 2.239 178.184 176.000 -0.092 0.000 0.964 112 Q CA 1.817 57.559 55.803 -0.102 0.000 0.838 112 Q CB -0.116 28.602 28.738 -0.034 0.000 0.906 112 Q HN 0.799 nan 8.270 nan 0.000 0.444 113 R N -0.899 119.494 120.500 -0.178 0.000 2.081 113 R HA -0.094 4.233 4.340 -0.023 0.000 0.235 113 R C 2.494 178.796 176.300 0.003 0.000 1.131 113 R CA 1.602 57.573 56.100 -0.215 0.000 0.960 113 R CB -0.404 29.637 30.300 -0.432 0.000 0.856 113 R HN 0.172 nan 8.270 nan 0.000 0.436 114 R N 0.954 121.400 120.500 -0.090 0.000 2.285 114 R HA 0.012 4.338 4.340 -0.023 0.000 0.213 114 R C 2.135 178.255 176.300 -0.300 0.000 1.068 114 R CA 1.379 57.412 56.100 -0.112 0.000 1.004 114 R CB -1.519 nan 30.300 nan 0.000 0.873 114 R HN 0.499 nan 8.270 nan 0.000 0.467 115 G N -0.104 108.377 108.800 -0.531 0.000 2.404 115 G HA2 -0.096 3.850 3.960 -0.023 0.000 0.215 115 G HA3 -0.096 3.850 3.960 -0.023 0.000 0.215 115 G C 1.369 175.410 174.900 -1.432 0.000 1.174 115 G CA 0.842 45.155 45.100 -1.312 0.000 0.780 115 G HN 0.511 nan 8.290 nan 0.000 0.537 116 F N 1.522 121.082 119.950 -0.650 0.000 2.407 116 F HA 0.055 4.559 4.527 -0.038 0.000 0.299 116 F C 2.947 178.584 175.800 -0.272 0.000 1.097 116 F CA 1.309 59.089 58.000 -0.367 0.000 1.422 116 F CB -0.437 38.346 39.000 -0.362 0.000 1.067 116 F HN 0.024 nan 8.300 nan 0.000 0.539 117 T N -0.647 113.879 114.554 -0.047 0.000 2.737 117 T HA -0.052 4.285 4.350 -0.023 0.000 0.265 117 T C 1.919 176.659 174.700 0.066 0.000 1.038 117 T CA 2.200 64.370 62.100 0.117 0.000 1.144 117 T CB -0.374 68.558 68.868 0.107 0.000 0.866 117 T HN 0.307 nan 8.240 nan 0.000 0.434 118 K N -0.033 120.315 120.400 -0.087 0.000 2.564 118 K HA 0.282 4.589 4.320 -0.023 0.000 0.177 118 K C 1.521 178.017 176.600 -0.172 0.000 1.518 118 K CA 0.400 56.639 56.287 -0.081 0.000 1.076 118 K CB -0.793 nan 32.500 nan 0.000 1.335 118 K HN 0.285 nan 8.250 nan 0.000 0.571 119 T N -0.050 114.303 114.554 -0.336 0.000 2.939 119 T HA 0.073 4.409 4.350 -0.023 0.000 0.254 119 T C 1.566 176.079 174.700 -0.312 0.000 1.041 119 T CA 1.392 63.284 62.100 -0.346 0.000 1.142 119 T CB -0.276 68.314 68.868 -0.464 0.000 0.874 119 T HN 0.444 nan 8.240 nan 0.000 0.452 120 Y N 2.099 122.075 120.300 -0.541 0.000 2.516 120 Y HA 0.110 4.641 4.550 -0.032 0.000 0.291 120 Y C 2.662 178.134 175.900 -0.713 0.000 1.131 120 Y CA -0.324 57.304 58.100 -0.788 0.000 1.281 120 Y CB -1.507 36.113 38.460 -1.399 0.000 1.013 120 Y HN 0.190 nan 8.280 nan 0.000 0.554 121 T N 0.130 114.486 114.554 -0.331 0.000 2.977 121 T HA -0.047 4.290 4.350 -0.023 0.000 0.271 121 T C 1.078 175.834 174.700 0.093 0.000 1.105 121 T CA 0.704 62.829 62.100 0.043 0.000 1.116 121 T CB -1.028 67.899 68.868 0.099 0.000 0.878 121 T HN 0.177 nan 8.240 nan 0.000 0.509 122 V N 0.153 120.078 119.914 0.019 0.000 3.376 122 V HA 0.563 4.670 4.120 -0.023 0.000 0.303 122 V C 1.016 177.147 176.094 0.061 0.000 1.100 122 V CA -1.144 61.175 62.300 0.032 0.000 1.126 122 V CB -0.293 31.532 31.823 0.002 0.000 1.085 122 V HN 0.261 nan 8.190 nan 0.000 0.480 123 G N 1.048 109.876 108.800 0.047 0.000 2.255 123 G HA2 0.223 4.169 3.960 -0.023 0.000 0.267 123 G HA3 0.223 4.169 3.960 -0.023 0.000 0.267 123 G C 0.264 175.190 174.900 0.043 0.000 1.177 123 G CA 0.113 45.242 45.100 0.048 0.000 1.027 123 G HN 1.089 nan 8.290 nan 0.000 0.437 124 c N 0.000 118.635 118.600 0.059 0.000 2.653 124 c HA 0.000 4.556 4.570 -0.023 0.000 0.325 124 c CA 0.000 56.357 56.329 0.047 0.000 1.963 124 c CB 0.000 42.552 42.510 0.071 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568