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 1qhq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANAPGGSNVV NETPAQTVEV RAAPDALAFA QTSLSLPANT VVRLDFVNQN DATA SEQUENCE NLGVQHNWVL VNGGDDVAAA VNTAAQNNAD ALFVPPPDTP NALAWTAMLN DATA SEQUENCE AGESGSVTFR TPAPGTYLYI CTFPGHYLAG MKGTLTVTP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.632 177.584 0.080 0.000 1.274 2 A CA 0.000 52.067 52.037 0.051 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 N N 1.963 120.704 118.700 0.069 0.000 2.399 3 N HA 0.456 5.196 4.740 -0.000 0.000 0.284 3 N C -0.272 175.325 175.510 0.144 0.000 1.283 3 N CA 1.298 54.413 53.050 0.109 0.000 0.972 3 N CB -0.135 38.407 38.487 0.092 0.000 1.328 3 N HN 0.854 nan 8.380 nan 0.000 0.486 4 A N 4.185 127.131 122.820 0.211 0.000 2.594 4 A HA 0.699 5.018 4.320 -0.000 0.000 0.291 4 A C -2.796 174.950 177.584 0.270 0.000 1.105 4 A CA -1.214 50.937 52.037 0.190 0.000 0.694 4 A CB 1.286 20.363 19.000 0.128 0.000 1.291 4 A HN 0.466 nan 8.150 nan 0.000 0.410 5 P HA 0.516 nan 4.420 nan 0.000 0.273 5 P C 0.324 177.340 177.300 -0.473 0.000 1.250 5 P CA 0.532 63.570 63.100 -0.102 0.000 0.793 5 P CB 1.021 32.687 31.700 -0.056 0.000 1.011 6 G N -2.268 105.783 108.800 -1.248 0.000 2.340 6 G HA2 0.589 4.549 3.960 -0.000 0.000 0.299 6 G HA3 0.589 4.549 3.960 -0.000 0.000 0.299 6 G C -0.986 172.841 174.900 -1.787 0.000 1.291 6 G CA 0.101 44.335 45.100 -1.443 0.000 0.841 6 G HN 0.823 nan 8.290 nan 0.000 0.500 7 G N -1.814 106.200 108.800 -1.309 0.000 2.348 7 G HA2 0.482 4.442 3.960 -0.000 0.000 0.606 7 G HA3 0.482 4.442 3.960 -0.000 0.000 0.606 7 G C 0.879 175.652 174.900 -0.212 0.000 1.466 7 G CA 0.665 45.417 45.100 -0.579 0.000 0.950 7 G HN 2.094 nan 8.290 nan 0.000 0.657 8 S N -0.193 115.480 115.700 -0.046 0.000 2.419 8 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 8 S C 1.425 176.016 174.600 -0.014 0.000 1.016 8 S CA 1.877 60.071 58.200 -0.011 0.000 0.974 8 S CB -0.070 63.146 63.200 0.027 0.000 0.786 8 S HN 0.537 nan 8.310 nan 0.000 0.492 9 N N 0.722 119.415 118.700 -0.011 0.000 2.230 9 N HA 0.306 5.045 4.740 -0.000 0.000 0.202 9 N C -0.637 174.924 175.510 0.085 0.000 1.119 9 N CA -0.092 52.990 53.050 0.053 0.000 0.851 9 N CB 0.547 39.105 38.487 0.119 0.000 0.990 9 N HN 0.218 nan 8.380 nan 0.000 0.497 10 V N 1.541 121.458 119.914 0.005 0.000 2.673 10 V HA 0.117 4.237 4.120 -0.000 0.000 0.303 10 V C 0.404 176.503 176.094 0.008 0.000 1.046 10 V CA -0.166 62.140 62.300 0.010 0.000 1.126 10 V CB 0.602 32.366 31.823 -0.100 0.000 0.934 10 V HN 0.078 nan 8.190 nan 0.000 0.487 11 V N 2.255 122.179 119.914 0.016 0.000 3.007 11 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 11 V C -0.423 175.662 176.094 -0.015 0.000 1.120 11 V CA -1.122 61.175 62.300 -0.006 0.000 0.980 11 V CB 2.468 34.285 31.823 -0.010 0.000 1.033 11 V HN 0.644 nan 8.190 nan 0.000 0.429 12 N N 2.994 121.683 118.700 -0.018 0.000 3.229 12 N HA 0.415 5.154 4.740 -0.000 0.000 0.275 12 N C -0.456 175.040 175.510 -0.023 0.000 1.225 12 N CA -0.088 52.950 53.050 -0.020 0.000 1.119 12 N CB 0.114 38.591 38.487 -0.017 0.000 1.392 12 N HN 0.783 nan 8.380 nan 0.000 0.520 13 E N -0.253 119.929 120.200 -0.030 0.000 2.369 13 E HA 0.336 4.686 4.350 -0.000 0.000 0.270 13 E C -0.365 176.209 176.600 -0.044 0.000 0.909 13 E CA -0.623 55.755 56.400 -0.036 0.000 0.775 13 E CB 1.483 31.159 29.700 -0.041 0.000 1.270 13 E HN 0.057 nan 8.360 nan 0.000 0.445 14 T N 3.352 117.881 114.554 -0.042 0.000 2.870 14 T HA 0.226 4.576 4.350 -0.000 0.000 0.300 14 T C -2.187 172.476 174.700 -0.062 0.000 0.989 14 T CA -0.985 61.088 62.100 -0.046 0.000 1.139 14 T CB 0.109 68.955 68.868 -0.038 0.000 0.920 14 T HN 0.135 nan 8.240 nan 0.000 0.537 15 P HA 0.265 nan 4.420 nan 0.000 0.271 15 P C 0.180 177.428 177.300 -0.087 0.000 1.216 15 P CA -0.348 62.694 63.100 -0.097 0.000 0.776 15 P CB 0.634 32.273 31.700 -0.102 0.000 0.881 16 A N 2.979 125.739 122.820 -0.100 0.000 2.030 16 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 16 A C 0.824 178.357 177.584 -0.084 0.000 1.164 16 A CA 1.098 53.086 52.037 -0.082 0.000 0.697 16 A CB -0.179 18.773 19.000 -0.081 0.000 0.827 16 A HN 0.657 nan 8.150 nan 0.000 0.457 17 Q N -0.988 118.747 119.800 -0.109 0.000 2.416 17 Q HA 0.498 4.837 4.340 -0.000 0.000 0.281 17 Q C -1.260 174.666 176.000 -0.123 0.000 1.067 17 Q CA -0.463 55.277 55.803 -0.105 0.000 0.809 17 Q CB 2.342 31.015 28.738 -0.109 0.000 1.418 17 Q HN 0.353 nan 8.270 nan 0.000 0.411 18 T N -2.230 112.262 114.554 -0.103 0.000 2.907 18 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 18 T C -1.122 173.511 174.700 -0.111 0.000 1.043 18 T CA -0.794 61.239 62.100 -0.112 0.000 1.003 18 T CB 1.775 70.591 68.868 -0.086 0.000 1.084 18 T HN 0.373 nan 8.240 nan 0.000 0.483 19 V N 1.172 121.004 119.914 -0.137 0.000 2.808 19 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 19 V C -1.486 174.516 176.094 -0.152 0.000 1.099 19 V CA -0.712 61.505 62.300 -0.138 0.000 0.920 19 V CB 2.045 33.769 31.823 -0.164 0.000 1.014 19 V HN 1.032 nan 8.190 nan 0.000 0.425 20 E N 4.407 124.542 120.200 -0.107 0.000 2.197 20 E HA 0.562 4.912 4.350 -0.000 0.000 0.281 20 E C -0.972 175.581 176.600 -0.078 0.000 0.995 20 E CA -0.275 56.080 56.400 -0.075 0.000 0.808 20 E CB 2.089 31.772 29.700 -0.028 0.000 1.093 20 E HN 0.503 nan 8.360 nan 0.000 0.394 21 V N 3.817 123.704 119.914 -0.045 0.000 2.680 21 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 21 V C 0.122 176.403 176.094 0.313 0.000 1.052 21 V CA -0.846 61.479 62.300 0.041 0.000 0.908 21 V CB 2.001 33.696 31.823 -0.214 0.000 1.001 21 V HN 0.495 nan 8.190 nan 0.000 0.431 22 R N 1.938 122.636 120.500 0.330 0.000 2.888 22 R HA 0.823 5.163 4.340 -0.000 0.000 0.266 22 R C -0.482 176.098 176.300 0.467 0.000 1.020 22 R CA -0.714 55.580 56.100 0.322 0.000 0.963 22 R CB 2.217 32.611 30.300 0.157 0.000 1.197 22 R HN 0.769 nan 8.270 nan 0.000 0.481 23 A N 0.925 123.942 122.820 0.328 0.000 2.302 23 A HA 0.609 4.929 4.320 -0.000 0.000 0.285 23 A C 0.079 177.729 177.584 0.111 0.000 1.105 23 A CA -0.343 51.813 52.037 0.199 0.000 0.816 23 A CB 0.584 19.654 19.000 0.116 0.000 1.067 23 A HN 0.789 nan 8.150 nan 0.000 0.489 24 A N 2.696 125.543 122.820 0.046 0.000 2.462 24 A HA 0.493 4.812 4.320 -0.000 0.000 0.243 24 A C -1.116 176.498 177.584 0.050 0.000 1.076 24 A CA -0.748 51.317 52.037 0.046 0.000 0.773 24 A CB -0.138 18.872 19.000 0.017 0.000 1.010 24 A HN 0.652 nan 8.150 nan 0.000 0.493 25 P HA -0.019 nan 4.420 nan 0.000 0.222 25 P C 0.052 177.370 177.300 0.031 0.000 1.153 25 P CA 1.146 64.269 63.100 0.039 0.000 0.798 25 P CB 0.320 32.038 31.700 0.029 0.000 0.796 26 D N -0.938 119.475 120.400 0.022 0.000 2.563 26 D HA 0.408 5.047 4.640 -0.000 0.000 0.237 26 D C 0.236 176.537 176.300 0.002 0.000 1.282 26 D CA 0.041 54.047 54.000 0.011 0.000 0.816 26 D CB 1.408 42.212 40.800 0.007 0.000 1.066 26 D HN 0.103 nan 8.370 nan 0.000 0.501 27 A N 0.264 123.085 122.820 0.001 0.000 2.594 27 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 27 A C -0.868 176.687 177.584 -0.049 0.000 1.105 27 A CA -0.621 51.401 52.037 -0.025 0.000 0.694 27 A CB 0.959 19.944 19.000 -0.025 0.000 1.291 27 A HN 0.083 nan 8.150 nan 0.000 0.410 28 L N 1.361 122.519 121.223 -0.108 0.000 2.384 28 L HA 0.514 4.854 4.340 -0.000 0.000 0.258 28 L C 0.428 177.166 176.870 -0.220 0.000 1.266 28 L CA 0.244 54.958 54.840 -0.210 0.000 1.162 28 L CB -0.791 41.054 42.059 -0.358 0.000 1.375 28 L HN 0.810 nan 8.230 nan 0.000 0.420 29 A N 1.008 123.676 122.820 -0.254 0.000 2.610 29 A HA 0.749 5.068 4.320 -0.000 0.000 0.291 29 A C -1.120 176.287 177.584 -0.296 0.000 1.086 29 A CA -0.576 51.325 52.037 -0.227 0.000 0.677 29 A CB 0.951 19.915 19.000 -0.060 0.000 1.278 29 A HN 0.153 nan 8.150 nan 0.000 0.414 30 F N 0.553 120.531 119.950 0.047 0.000 2.382 30 F HA 0.502 5.029 4.527 -0.001 0.000 0.331 30 F C 1.674 177.541 175.800 0.112 0.000 1.121 30 F CA 0.677 58.749 58.000 0.120 0.000 1.183 30 F CB 1.359 40.504 39.000 0.242 0.000 1.207 30 F HN 0.731 nan 8.300 nan 0.000 0.555 31 A N 1.076 124.086 122.820 0.317 0.000 1.968 31 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 31 A C 0.676 178.383 177.584 0.207 0.000 1.169 31 A CA 0.860 53.020 52.037 0.204 0.000 0.638 31 A CB -0.496 18.600 19.000 0.161 0.000 0.812 31 A HN 0.704 nan 8.150 nan 0.000 0.446 32 Q N -0.171 119.787 119.800 0.263 0.000 2.340 32 Q HA 0.402 4.742 4.340 -0.000 0.000 0.259 32 Q C 0.643 176.840 176.000 0.328 0.000 0.964 32 Q CA 0.507 56.447 55.803 0.228 0.000 0.900 32 Q CB 1.335 30.169 28.738 0.160 0.000 1.228 32 Q HN 0.411 nan 8.270 nan 0.000 0.449 33 T N -2.412 112.289 114.554 0.244 0.000 3.069 33 T HA 0.225 4.575 4.350 -0.000 0.000 0.252 33 T C 0.445 175.240 174.700 0.159 0.000 1.053 33 T CA 0.071 62.291 62.100 0.199 0.000 0.964 33 T CB 0.210 69.148 68.868 0.118 0.000 1.005 33 T HN 0.412 nan 8.240 nan 0.000 0.532 34 S N 0.511 116.346 115.700 0.226 0.000 2.540 34 S HA 0.783 5.253 4.470 -0.000 0.000 0.275 34 S C -1.207 173.545 174.600 0.252 0.000 1.123 34 S CA -0.936 57.397 58.200 0.222 0.000 0.907 34 S CB 1.864 65.141 63.200 0.128 0.000 1.081 34 S HN 0.302 nan 8.310 nan 0.000 0.476 35 L N 1.565 122.963 121.223 0.291 0.000 2.350 35 L HA 0.820 5.159 4.340 -0.000 0.000 0.260 35 L C -0.425 176.539 176.870 0.156 0.000 1.015 35 L CA -0.738 54.209 54.840 0.177 0.000 0.821 35 L CB 2.434 44.572 42.059 0.132 0.000 1.370 35 L HN 0.812 nan 8.230 nan 0.000 0.416 36 S N 1.542 117.300 115.700 0.097 0.000 2.571 36 S HA 0.845 5.315 4.470 -0.000 0.000 0.284 36 S C -1.288 173.347 174.600 0.057 0.000 1.128 36 S CA -0.394 57.858 58.200 0.088 0.000 0.970 36 S CB 0.960 64.198 63.200 0.064 0.000 1.039 36 S HN 0.468 nan 8.310 nan 0.000 0.485 37 L N 4.635 125.895 121.223 0.063 0.000 2.469 37 L HA 0.641 4.981 4.340 -0.000 0.000 0.256 37 L C -2.426 174.460 176.870 0.026 0.000 1.006 37 L CA -2.344 52.509 54.840 0.022 0.000 0.832 37 L CB 2.877 44.941 42.059 0.008 0.000 1.421 37 L HN 0.463 nan 8.230 nan 0.000 0.410 38 P HA 0.186 nan 4.420 nan 0.000 0.274 38 P C -0.891 176.411 177.300 0.003 0.000 1.237 38 P CA -0.338 62.765 63.100 0.005 0.000 0.793 38 P CB 1.021 32.714 31.700 -0.012 0.000 0.977 39 A N 2.023 124.855 122.820 0.020 0.000 2.386 39 A HA 0.198 4.518 4.320 -0.000 0.000 0.248 39 A C 0.900 178.482 177.584 -0.003 0.000 1.082 39 A CA 0.103 52.154 52.037 0.023 0.000 0.789 39 A CB -1.057 17.971 19.000 0.046 0.000 1.025 39 A HN 0.718 nan 8.150 nan 0.000 0.490 40 N N -0.748 117.949 118.700 -0.005 0.000 2.727 40 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 40 N C -0.495 174.991 175.510 -0.040 0.000 1.048 40 N CA 1.493 54.534 53.050 -0.015 0.000 0.714 40 N CB -1.137 37.349 38.487 -0.001 0.000 0.959 40 N HN 0.748 nan 8.380 nan 0.000 0.544 41 T N -0.390 114.120 114.554 -0.073 0.000 2.876 41 T HA 0.487 4.837 4.350 -0.000 0.000 0.289 41 T C -0.119 174.476 174.700 -0.176 0.000 1.014 41 T CA -0.583 61.455 62.100 -0.104 0.000 0.986 41 T CB 1.931 70.738 68.868 -0.102 0.000 1.021 41 T HN 0.006 nan 8.240 nan 0.000 0.458 42 V N 3.355 123.170 119.914 -0.165 0.000 2.455 42 V HA 0.442 4.562 4.120 -0.000 0.000 0.273 42 V C 0.189 176.115 176.094 -0.281 0.000 1.045 42 V CA -0.325 61.844 62.300 -0.219 0.000 0.976 42 V CB 1.065 32.803 31.823 -0.141 0.000 0.993 42 V HN 0.657 nan 8.190 nan 0.000 0.475 43 V N 6.798 126.430 119.914 -0.471 0.000 2.656 43 V HA 0.601 4.720 4.120 -0.000 0.000 0.307 43 V C -0.194 175.664 176.094 -0.393 0.000 1.051 43 V CA -0.916 61.112 62.300 -0.453 0.000 0.893 43 V CB 1.919 33.384 31.823 -0.596 0.000 0.999 43 V HN 0.936 nan 8.190 nan 0.000 0.426 44 R N 5.026 125.393 120.500 -0.223 0.000 2.229 44 R HA 0.559 4.899 4.340 -0.000 0.000 0.328 44 R C -1.272 174.943 176.300 -0.141 0.000 1.009 44 R CA -0.602 55.417 56.100 -0.135 0.000 0.864 44 R CB 1.299 31.546 30.300 -0.088 0.000 1.085 44 R HN 0.779 nan 8.270 nan 0.000 0.453 45 L N 4.762 125.917 121.223 -0.113 0.000 2.272 45 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 45 L C -1.169 175.598 176.870 -0.173 0.000 1.032 45 L CA -0.307 54.384 54.840 -0.248 0.000 0.810 45 L CB 1.333 43.084 42.059 -0.514 0.000 1.205 45 L HN 0.587 nan 8.230 nan 0.000 0.422 46 D N 5.518 125.835 120.400 -0.140 0.000 2.373 46 D HA 0.182 4.822 4.640 -0.000 0.000 0.227 46 D C -0.979 175.343 176.300 0.036 0.000 1.091 46 D CA 0.110 54.088 54.000 -0.037 0.000 0.840 46 D CB 1.286 42.066 40.800 -0.033 0.000 1.060 46 D HN 0.219 nan 8.370 nan 0.000 0.502 47 F N 3.384 123.284 119.950 -0.084 0.000 2.361 47 F HA 0.289 4.816 4.527 -0.000 0.000 0.364 47 F C -0.804 175.025 175.800 0.048 0.000 1.120 47 F CA -1.304 56.687 58.000 -0.015 0.000 1.102 47 F CB 0.869 39.915 39.000 0.077 0.000 1.183 47 F HN -0.036 nan 8.300 nan 0.000 0.476 48 V N 6.406 126.243 119.914 -0.128 0.000 2.333 48 V HA 0.181 4.300 4.120 -0.000 0.000 0.274 48 V C 0.029 175.876 176.094 -0.411 0.000 1.028 48 V CA -0.769 61.394 62.300 -0.228 0.000 0.851 48 V CB 0.922 32.703 31.823 -0.069 0.000 1.000 48 V HN 0.658 nan 8.190 nan 0.000 0.456 49 N N 4.966 123.369 118.700 -0.495 0.000 2.868 49 N HA 0.167 4.907 4.740 -0.000 0.000 0.252 49 N C -0.285 175.150 175.510 -0.126 0.000 1.130 49 N CA -0.006 52.824 53.050 -0.367 0.000 1.026 49 N CB 0.265 38.553 38.487 -0.330 0.000 1.335 49 N HN 0.715 nan 8.380 nan 0.000 0.516 50 Q N 1.757 121.517 119.800 -0.066 0.000 2.325 50 Q HA 0.373 4.713 4.340 -0.000 0.000 0.262 50 Q C -0.874 175.133 176.000 0.013 0.000 0.968 50 Q CA -0.754 55.034 55.803 -0.024 0.000 0.877 50 Q CB 0.994 29.721 28.738 -0.019 0.000 1.253 50 Q HN 0.696 nan 8.270 nan 0.000 0.448 51 N N 0.111 118.819 118.700 0.012 0.000 2.494 51 N HA 0.257 4.997 4.740 -0.000 0.000 0.270 51 N C -0.658 174.855 175.510 0.006 0.000 1.285 51 N CA -0.812 52.256 53.050 0.029 0.000 0.812 51 N CB 0.851 39.383 38.487 0.074 0.000 1.557 51 N HN 0.141 nan 8.380 nan 0.000 0.487 52 N N 0.222 118.927 118.700 0.008 0.000 2.383 52 N HA 0.176 4.916 4.740 -0.000 0.000 0.192 52 N C 0.376 175.880 175.510 -0.010 0.000 1.141 52 N CA 0.284 53.333 53.050 -0.002 0.000 0.851 52 N CB 0.030 38.518 38.487 0.002 0.000 0.976 52 N HN 0.585 nan 8.380 nan 0.000 0.465 53 L N -1.103 120.109 121.223 -0.018 0.000 2.554 53 L HA 0.250 4.590 4.340 -0.000 0.000 0.225 53 L C 1.190 178.031 176.870 -0.049 0.000 1.104 53 L CA 0.154 54.976 54.840 -0.031 0.000 0.866 53 L CB -0.011 42.025 42.059 -0.038 0.000 1.047 53 L HN 0.098 nan 8.230 nan 0.000 0.468 54 G N 1.107 109.873 108.800 -0.057 0.000 2.147 54 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 54 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 54 G C -0.032 174.795 174.900 -0.123 0.000 1.005 54 G CA 0.363 45.421 45.100 -0.070 0.000 0.713 54 G HN 0.159 nan 8.290 nan 0.000 0.515 55 V N -0.074 119.732 119.914 -0.182 0.000 2.612 55 V HA 0.618 4.738 4.120 -0.000 0.000 0.301 55 V C 0.672 176.475 176.094 -0.485 0.000 1.046 55 V CA -0.657 61.444 62.300 -0.331 0.000 0.946 55 V CB 1.631 33.261 31.823 -0.321 0.000 1.003 55 V HN 0.459 nan 8.190 nan 0.000 0.459 56 Q N 4.492 123.909 119.800 -0.638 0.000 2.354 56 Q HA 0.487 4.827 4.340 -0.000 0.000 0.244 56 Q C -1.171 174.502 176.000 -0.546 0.000 0.969 56 Q CA -0.183 55.290 55.803 -0.551 0.000 0.885 56 Q CB 0.822 29.206 28.738 -0.589 0.000 1.241 56 Q HN 0.717 nan 8.270 nan 0.000 0.461 57 H N 0.647 119.764 119.070 0.079 0.000 3.064 57 H HA 0.310 4.866 4.556 -0.000 0.000 0.352 57 H C -1.085 174.578 175.328 0.557 0.000 1.260 57 H CA -0.849 55.398 56.048 0.331 0.000 1.160 57 H CB 1.575 31.606 29.762 0.448 0.000 1.879 57 H HN 0.793 nan 8.280 nan 0.000 0.544 58 N N 0.073 119.202 118.700 0.714 0.000 2.697 58 N HA 0.249 4.989 4.740 -0.000 0.000 0.272 58 N C -1.527 174.258 175.510 0.459 0.000 1.381 58 N CA -0.882 52.564 53.050 0.660 0.000 0.797 58 N CB 1.929 40.697 38.487 0.468 0.000 1.523 58 N HN 0.619 nan 8.380 nan 0.000 0.518 59 W N 0.809 122.172 121.300 0.104 0.000 2.538 59 W HA 0.684 5.344 4.660 0.000 0.000 0.322 59 W C -1.862 174.693 176.519 0.061 0.000 1.028 59 W CA -0.554 56.743 57.345 -0.080 0.000 1.228 59 W CB 1.170 30.338 29.460 -0.487 0.000 1.356 59 W HN 0.314 nan 8.180 nan 0.000 0.452 60 V N 8.202 127.846 119.914 -0.451 0.000 2.482 60 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 60 V C -0.815 174.825 176.094 -0.757 0.000 1.026 60 V CA -0.936 61.131 62.300 -0.389 0.000 0.856 60 V CB 1.216 32.941 31.823 -0.164 0.000 1.001 60 V HN 0.448 nan 8.190 nan 0.000 0.424 61 L N 7.635 128.363 121.223 -0.826 0.000 2.275 61 L HA 0.768 5.108 4.340 -0.000 0.000 0.288 61 L C -0.083 176.618 176.870 -0.282 0.000 1.046 61 L CA 0.143 54.593 54.840 -0.651 0.000 0.805 61 L CB 1.565 43.199 42.059 -0.709 0.000 1.193 61 L HN 0.606 nan 8.230 nan 0.000 0.426 62 V N 2.337 122.152 119.914 -0.165 0.000 2.769 62 V HA 0.492 4.612 4.120 -0.000 0.000 0.312 62 V C 0.180 176.318 176.094 0.073 0.000 1.058 62 V CA -0.790 61.470 62.300 -0.066 0.000 0.952 62 V CB 1.693 33.454 31.823 -0.102 0.000 1.019 62 V HN 0.907 nan 8.190 nan 0.000 0.445 63 N N 2.048 120.802 118.700 0.090 0.000 3.303 63 N HA 0.484 5.223 4.740 -0.000 0.000 0.304 63 N C 0.199 175.796 175.510 0.145 0.000 1.302 63 N CA 0.716 53.893 53.050 0.212 0.000 1.213 63 N CB -0.212 38.354 38.487 0.132 0.000 1.481 63 N HN 1.235 nan 8.380 nan 0.000 0.546 64 G N -0.672 108.197 108.800 0.114 0.000 2.368 64 G HA2 0.217 4.177 3.960 -0.000 0.000 0.269 64 G HA3 0.217 4.177 3.960 -0.000 0.000 0.269 64 G C -0.467 174.412 174.900 -0.036 0.000 1.291 64 G CA -0.311 44.776 45.100 -0.021 0.000 0.903 64 G HN 0.366 nan 8.290 nan 0.000 0.483 65 G N -1.433 107.339 108.800 -0.045 0.000 2.849 65 G HA2 0.478 4.438 3.960 -0.000 0.000 0.174 65 G HA3 0.478 4.438 3.960 -0.000 0.000 0.174 65 G C 0.377 175.269 174.900 -0.014 0.000 1.370 65 G CA 0.834 45.914 45.100 -0.033 0.000 1.040 65 G HN 0.437 nan 8.290 nan 0.000 0.582 66 D N -0.043 120.370 120.400 0.021 0.000 2.178 66 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 66 D C 1.755 178.093 176.300 0.063 0.000 0.974 66 D CA 0.937 54.988 54.000 0.085 0.000 0.841 66 D CB 0.088 40.953 40.800 0.108 0.000 0.953 66 D HN 0.175 nan 8.370 nan 0.000 0.478 67 D N 0.199 120.613 120.400 0.023 0.000 2.117 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 67 D C 2.301 178.593 176.300 -0.014 0.000 0.982 67 D CA 0.360 54.367 54.000 0.011 0.000 0.828 67 D CB -0.203 40.598 40.800 0.002 0.000 0.967 67 D HN 0.050 nan 8.370 nan 0.000 0.464 68 V N 1.186 121.083 119.914 -0.029 0.000 2.427 68 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 68 V C 2.449 178.482 176.094 -0.102 0.000 1.051 68 V CA 1.611 63.881 62.300 -0.049 0.000 1.048 68 V CB -0.667 31.136 31.823 -0.034 0.000 0.666 68 V HN 0.170 nan 8.190 nan 0.000 0.456 69 A N 0.096 122.830 122.820 -0.145 0.000 1.902 69 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 69 A C 2.421 179.761 177.584 -0.405 0.000 1.181 69 A CA 2.097 53.932 52.037 -0.336 0.000 0.623 69 A CB -0.745 17.986 19.000 -0.448 0.000 0.818 69 A HN 0.564 nan 8.150 nan 0.000 0.443 70 A N -0.233 122.488 122.820 -0.166 0.000 1.933 70 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 70 A C 2.489 180.038 177.584 -0.058 0.000 1.175 70 A CA 2.010 54.037 52.037 -0.016 0.000 0.628 70 A CB -0.948 18.118 19.000 0.111 0.000 0.814 70 A HN 1.016 nan 8.150 nan 0.000 0.444 71 A N -0.466 122.313 122.820 -0.067 0.000 1.877 71 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 71 A C 2.224 179.752 177.584 -0.093 0.000 1.186 71 A CA 1.846 53.846 52.037 -0.061 0.000 0.620 71 A CB -1.000 17.972 19.000 -0.047 0.000 0.822 71 A HN 0.411 nan 8.150 nan 0.000 0.443 72 V N 0.770 120.604 119.914 -0.133 0.000 2.343 72 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 72 V C 2.411 178.394 176.094 -0.185 0.000 1.051 72 V CA 2.334 64.534 62.300 -0.166 0.000 1.036 72 V CB -1.192 30.517 31.823 -0.189 0.000 0.654 72 V HN 0.750 nan 8.190 nan 0.000 0.451 73 N N 0.235 118.811 118.700 -0.207 0.000 2.120 73 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 73 N C 1.789 177.249 175.510 -0.084 0.000 1.024 73 N CA 2.109 55.065 53.050 -0.158 0.000 0.852 73 N CB -0.289 38.100 38.487 -0.163 0.000 1.003 73 N HN 0.438 nan 8.380 nan 0.000 0.424 74 T N -0.354 114.163 114.554 -0.062 0.000 2.746 74 T HA -0.070 4.279 4.350 -0.000 0.000 0.267 74 T C 1.810 176.481 174.700 -0.049 0.000 1.039 74 T CA 1.299 63.375 62.100 -0.039 0.000 1.142 74 T CB -0.571 68.282 68.868 -0.024 0.000 0.866 74 T HN 0.438 nan 8.240 nan 0.000 0.444 75 A N 1.281 124.058 122.820 -0.072 0.000 1.933 75 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 75 A C 2.596 180.128 177.584 -0.086 0.000 1.175 75 A CA 1.707 53.698 52.037 -0.077 0.000 0.628 75 A CB -0.939 18.005 19.000 -0.094 0.000 0.814 75 A HN 0.504 nan 8.150 nan 0.000 0.444 76 A N -0.916 121.839 122.820 -0.109 0.000 1.968 76 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 76 A C 2.131 179.743 177.584 0.047 0.000 1.169 76 A CA 1.546 53.531 52.037 -0.088 0.000 0.638 76 A CB -0.509 18.412 19.000 -0.132 0.000 0.812 76 A HN 0.647 nan 8.150 nan 0.000 0.446 77 Q N 0.001 119.816 119.800 0.025 0.000 2.226 77 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 77 Q C 0.286 176.377 176.000 0.152 0.000 0.975 77 Q CA 1.334 57.175 55.803 0.064 0.000 0.866 77 Q CB -0.085 28.631 28.738 -0.037 0.000 0.915 77 Q HN 0.606 nan 8.270 nan 0.000 0.440 78 N N 0.972 119.707 118.700 0.059 0.000 2.320 78 N HA 0.017 4.757 4.740 -0.000 0.000 0.237 78 N C -0.618 174.872 175.510 -0.034 0.000 1.129 78 N CA 0.128 53.191 53.050 0.021 0.000 0.854 78 N CB 0.396 38.879 38.487 -0.008 0.000 1.083 78 N HN 0.111 nan 8.380 nan 0.000 0.504 79 N N 0.332 118.991 118.700 -0.068 0.000 2.644 79 N HA 0.269 5.009 4.740 -0.000 0.000 0.313 79 N C 0.683 175.924 175.510 -0.448 0.000 1.863 79 N CA -0.297 52.644 53.050 -0.181 0.000 0.918 79 N CB 0.339 38.742 38.487 -0.141 0.000 1.320 79 N HN 0.038 nan 8.380 nan 0.000 0.490 80 A N -0.279 122.200 122.820 -0.568 0.000 2.019 80 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 80 A C 1.582 178.796 177.584 -0.615 0.000 1.164 80 A CA 1.261 52.673 52.037 -1.042 0.000 0.644 80 A CB -0.072 18.598 19.000 -0.550 0.000 0.805 80 A HN 0.366 nan 8.150 nan 0.000 0.449 81 D N 0.024 120.225 120.400 -0.332 0.000 2.219 81 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 81 D C 1.599 177.799 176.300 -0.166 0.000 0.970 81 D CA 1.343 55.227 54.000 -0.194 0.000 0.851 81 D CB -0.111 40.618 40.800 -0.118 0.000 0.943 81 D HN 0.447 nan 8.370 nan 0.000 0.488 82 A N 0.051 122.754 122.820 -0.195 0.000 2.460 82 A HA 0.290 4.610 4.320 -0.000 0.000 0.258 82 A C 0.910 178.423 177.584 -0.119 0.000 1.300 82 A CA -0.276 51.697 52.037 -0.106 0.000 0.913 82 A CB -0.418 18.549 19.000 -0.056 0.000 1.031 82 A HN 0.241 nan 8.150 nan 0.000 0.512 83 L N -1.728 119.335 121.223 -0.268 0.000 3.634 83 L HA -0.279 4.061 4.340 -0.000 0.000 0.423 83 L C -0.089 176.790 176.870 0.014 0.000 1.253 83 L CA 0.335 55.081 54.840 -0.157 0.000 0.885 83 L CB -1.942 40.173 42.059 0.094 0.000 1.789 83 L HN 0.570 nan 8.230 nan 0.000 0.904 84 F N -3.429 116.487 119.950 -0.056 0.000 2.965 84 F HA -0.208 4.319 4.527 -0.001 0.000 0.287 84 F C 0.970 176.700 175.800 -0.118 0.000 0.790 84 F CA 0.786 58.708 58.000 -0.129 0.000 1.279 84 F CB -2.045 36.799 39.000 -0.259 0.000 1.409 84 F HN 0.169 nan 8.300 nan 0.000 0.446 85 V N -2.491 117.412 119.914 -0.019 0.000 2.953 85 V HA 0.630 4.750 4.120 -0.000 0.000 0.304 85 V C -1.854 173.995 176.094 -0.408 0.000 1.073 85 V CA -2.319 59.864 62.300 -0.195 0.000 1.064 85 V CB 0.663 32.419 31.823 -0.112 0.000 1.047 85 V HN -0.118 nan 8.190 nan 0.000 0.478 86 P HA 0.243 nan 4.420 nan 0.000 0.265 86 P C -2.627 174.295 177.300 -0.631 0.000 1.193 86 P CA -0.678 61.923 63.100 -0.831 0.000 0.765 86 P CB -0.381 30.473 31.700 -1.410 0.000 0.823 87 P HA 0.093 nan 4.420 nan 0.000 0.269 87 P C -2.312 175.034 177.300 0.077 0.000 1.215 87 P CA -0.972 62.083 63.100 -0.076 0.000 0.780 87 P CB -0.933 30.734 31.700 -0.055 0.000 0.898 88 P HA -0.040 nan 4.420 nan 0.000 0.265 88 P C -0.117 177.307 177.300 0.206 0.000 1.193 88 P CA 0.891 64.175 63.100 0.307 0.000 0.765 88 P CB 0.076 31.887 31.700 0.186 0.000 0.823 89 D N -1.240 119.301 120.400 0.234 0.000 3.070 89 D HA -0.117 4.523 4.640 -0.000 0.000 0.210 89 D C -0.464 175.904 176.300 0.113 0.000 1.103 89 D CA 1.061 55.145 54.000 0.139 0.000 0.980 89 D CB -2.292 38.557 40.800 0.082 0.000 1.100 89 D HN 0.343 nan 8.370 nan 0.000 0.423 90 T N 2.418 117.046 114.554 0.124 0.000 2.871 90 T HA 0.249 4.599 4.350 -0.000 0.000 0.296 90 T C -2.135 172.598 174.700 0.055 0.000 0.998 90 T CA -0.463 61.659 62.100 0.035 0.000 1.162 90 T CB 0.909 69.732 68.868 -0.074 0.000 0.947 90 T HN -0.037 nan 8.240 nan 0.000 0.536 91 P HA 0.131 nan 4.420 nan 0.000 0.265 91 P C 0.317 177.630 177.300 0.021 0.000 1.193 91 P CA 0.007 63.123 63.100 0.026 0.000 0.765 91 P CB 0.110 31.816 31.700 0.010 0.000 0.823 92 N N -0.479 118.242 118.700 0.035 0.000 2.800 92 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 92 N C -0.468 175.059 175.510 0.028 0.000 1.078 92 N CA 0.585 53.653 53.050 0.031 0.000 0.804 92 N CB -1.346 37.148 38.487 0.012 0.000 1.135 92 N HN 0.525 nan 8.380 nan 0.000 0.565 93 A N 0.467 123.327 122.820 0.067 0.000 2.412 93 A HA 0.533 4.852 4.320 -0.000 0.000 0.334 93 A C 1.043 178.723 177.584 0.160 0.000 1.419 93 A CA -0.582 51.528 52.037 0.121 0.000 0.930 93 A CB 0.328 19.438 19.000 0.184 0.000 1.149 93 A HN 0.276 nan 8.150 nan 0.000 0.515 94 L N 1.372 122.609 121.223 0.023 0.000 2.109 94 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 94 L C 1.210 177.992 176.870 -0.145 0.000 1.086 94 L CA 1.428 56.231 54.840 -0.061 0.000 0.760 94 L CB -0.239 41.735 42.059 -0.143 0.000 0.910 94 L HN 0.763 nan 8.230 nan 0.000 0.437 95 A N -1.144 121.575 122.820 -0.168 0.000 2.594 95 A HA 0.530 4.850 4.320 -0.000 0.000 0.296 95 A C -2.316 175.294 177.584 0.043 0.000 1.056 95 A CA -0.505 51.378 52.037 -0.257 0.000 0.693 95 A CB 0.610 19.203 19.000 -0.679 0.000 1.278 95 A HN 0.248 nan 8.150 nan 0.000 0.408 96 W N 0.272 121.562 121.300 -0.016 0.000 3.213 96 W HA 0.709 5.369 4.660 -0.000 0.000 0.318 96 W C -0.082 176.543 176.519 0.178 0.000 1.248 96 W CA -0.234 57.159 57.345 0.080 0.000 1.187 96 W CB 0.425 29.901 29.460 0.027 0.000 1.403 96 W HN 1.035 nan 8.180 nan 0.000 0.556 97 T N 0.009 114.868 114.554 0.509 0.000 2.847 97 T HA 0.688 5.038 4.350 -0.000 0.000 0.279 97 T C 0.628 175.625 174.700 0.495 0.000 0.984 97 T CA -0.143 62.200 62.100 0.405 0.000 0.988 97 T CB 0.939 70.082 68.868 0.458 0.000 1.040 97 T HN 1.134 nan 8.240 nan 0.000 0.528 98 A N 1.448 124.486 122.820 0.363 0.000 2.455 98 A HA 0.458 4.778 4.320 -0.000 0.000 0.244 98 A C 0.422 178.216 177.584 0.350 0.000 1.099 98 A CA -0.520 51.718 52.037 0.334 0.000 0.786 98 A CB -0.468 18.666 19.000 0.223 0.000 1.051 98 A HN 0.934 nan 8.150 nan 0.000 0.508 99 M N 1.081 120.856 119.600 0.293 0.000 2.146 99 M HA 0.438 4.918 4.480 -0.000 0.000 0.352 99 M C -1.069 175.364 176.300 0.221 0.000 1.343 99 M CA 0.252 55.729 55.300 0.297 0.000 1.115 99 M CB -0.330 32.444 32.600 0.291 0.000 1.657 99 M HN 0.428 nan 8.290 nan 0.000 0.471 100 L N 5.367 126.718 121.223 0.213 0.000 2.307 100 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 100 L C 0.185 177.074 176.870 0.030 0.000 1.023 100 L CA -0.967 53.937 54.840 0.107 0.000 0.810 100 L CB 1.188 43.280 42.059 0.055 0.000 1.231 100 L HN 0.651 nan 8.230 nan 0.000 0.423 101 N N 1.429 120.132 118.700 0.004 0.000 2.444 101 N HA 0.215 4.955 4.740 -0.000 0.000 0.255 101 N C 0.073 175.547 175.510 -0.060 0.000 1.255 101 N CA -0.260 52.767 53.050 -0.039 0.000 0.933 101 N CB 0.952 39.428 38.487 -0.019 0.000 1.143 101 N HN 0.710 nan 8.380 nan 0.000 0.453 102 A N 0.047 122.818 122.820 -0.082 0.000 2.566 102 A HA 0.397 4.717 4.320 -0.000 0.000 0.245 102 A C 1.368 178.923 177.584 -0.048 0.000 1.056 102 A CA 0.754 52.751 52.037 -0.067 0.000 0.757 102 A CB -0.864 18.096 19.000 -0.068 0.000 0.979 102 A HN 0.945 nan 8.150 nan 0.000 0.508 103 G N 1.712 110.482 108.800 -0.049 0.000 2.213 103 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.236 103 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.236 103 G C 0.070 174.943 174.900 -0.046 0.000 0.991 103 G CA 0.387 45.462 45.100 -0.041 0.000 0.629 103 G HN 0.828 nan 8.290 nan 0.000 0.517 104 E N 0.334 120.501 120.200 -0.055 0.000 2.250 104 E HA 0.671 5.020 4.350 -0.000 0.000 0.269 104 E C -0.543 176.007 176.600 -0.083 0.000 1.018 104 E CA -0.232 56.141 56.400 -0.045 0.000 0.873 104 E CB 1.475 31.163 29.700 -0.019 0.000 1.134 104 E HN 0.147 nan 8.360 nan 0.000 0.403 105 S N -0.215 115.454 115.700 -0.051 0.000 2.536 105 S HA 0.767 5.237 4.470 -0.000 0.000 0.287 105 S C -0.655 173.951 174.600 0.008 0.000 1.101 105 S CA -0.794 57.372 58.200 -0.056 0.000 0.950 105 S CB 1.990 65.166 63.200 -0.040 0.000 1.056 105 S HN 0.621 nan 8.310 nan 0.000 0.481 106 G N 0.862 109.693 108.800 0.052 0.000 2.718 106 G HA2 0.624 4.584 3.960 -0.000 0.000 0.295 106 G HA3 0.624 4.584 3.960 -0.000 0.000 0.295 106 G C -1.261 173.717 174.900 0.129 0.000 1.421 106 G CA -0.464 44.698 45.100 0.104 0.000 0.902 106 G HN 0.605 nan 8.290 nan 0.000 0.501 107 S N -1.405 114.350 115.700 0.092 0.000 2.689 107 S HA 0.834 5.303 4.470 -0.000 0.000 0.306 107 S C -0.962 173.686 174.600 0.081 0.000 1.104 107 S CA -0.770 57.471 58.200 0.068 0.000 0.973 107 S CB 2.035 65.250 63.200 0.025 0.000 1.121 107 S HN 1.140 nan 8.310 nan 0.000 0.523 108 V N 1.347 121.305 119.914 0.074 0.000 2.808 108 V HA 0.635 4.754 4.120 -0.000 0.000 0.308 108 V C -1.270 174.924 176.094 0.166 0.000 1.099 108 V CA -0.170 62.191 62.300 0.102 0.000 0.920 108 V CB 2.189 34.083 31.823 0.118 0.000 1.014 108 V HN 0.913 nan 8.190 nan 0.000 0.425 109 T N 8.003 122.633 114.554 0.126 0.000 2.770 109 T HA 0.760 5.110 4.350 -0.000 0.000 0.283 109 T C -0.880 173.913 174.700 0.156 0.000 0.988 109 T CA -0.089 62.059 62.100 0.081 0.000 0.957 109 T CB 0.605 69.471 68.868 -0.004 0.000 0.930 109 T HN 0.743 nan 8.240 nan 0.000 0.443 110 F N 0.368 120.286 119.950 -0.054 0.000 2.662 110 F HA 0.729 5.256 4.527 0.000 0.000 0.312 110 F C -0.679 175.095 175.800 -0.044 0.000 1.113 110 F CA -1.819 56.153 58.000 -0.047 0.000 0.951 110 F CB 1.437 40.420 39.000 -0.027 0.000 1.344 110 F HN 0.375 nan 8.300 nan 0.000 0.462 111 R N 1.864 122.387 120.500 0.038 0.000 2.221 111 R HA 0.439 4.779 4.340 -0.000 0.000 0.327 111 R C -0.380 175.957 176.300 0.062 0.000 1.033 111 R CA -0.187 55.881 56.100 -0.055 0.000 0.887 111 R CB 0.882 31.177 30.300 -0.007 0.000 1.057 111 R HN 1.001 nan 8.270 nan 0.000 0.455 112 T N 3.331 117.834 114.554 -0.084 0.000 2.903 112 T HA 0.201 4.551 4.350 -0.000 0.000 0.314 112 T C -1.896 172.819 174.700 0.025 0.000 1.078 112 T CA -1.183 60.952 62.100 0.058 0.000 1.114 112 T CB 0.814 69.665 68.868 -0.028 0.000 0.987 112 T HN 0.477 nan 8.240 nan 0.000 0.548 113 P HA 0.364 nan 4.420 nan 0.000 0.297 113 P C -0.091 177.232 177.300 0.037 0.000 1.303 113 P CA -0.580 62.492 63.100 -0.047 0.000 0.753 113 P CB 0.312 31.864 31.700 -0.246 0.000 1.281 114 A N -0.249 122.646 122.820 0.125 0.000 2.366 114 A HA 0.369 4.689 4.320 -0.000 0.000 0.250 114 A C -2.059 175.653 177.584 0.214 0.000 1.099 114 A CA -1.093 51.031 52.037 0.144 0.000 0.794 114 A CB -1.896 17.188 19.000 0.140 0.000 1.056 114 A HN 0.395 nan 8.150 nan 0.000 0.499 115 P HA 0.398 nan 4.420 nan 0.000 0.265 115 P C 0.430 177.833 177.300 0.171 0.000 1.193 115 P CA 1.434 64.627 63.100 0.154 0.000 0.765 115 P CB 0.648 32.400 31.700 0.087 0.000 0.823 116 G N 1.020 109.927 108.800 0.179 0.000 2.343 116 G HA2 0.428 4.388 3.960 -0.000 0.000 0.289 116 G HA3 0.428 4.388 3.960 -0.000 0.000 0.289 116 G C -1.429 173.449 174.900 -0.037 0.000 1.295 116 G CA -0.408 44.686 45.100 -0.010 0.000 0.869 116 G HN 0.589 nan 8.290 nan 0.000 0.522 117 T N -2.029 112.330 114.554 -0.325 0.000 2.841 117 T HA 0.779 5.129 4.350 -0.000 0.000 0.283 117 T C -1.348 173.099 174.700 -0.421 0.000 1.000 117 T CA -0.649 61.348 62.100 -0.172 0.000 0.977 117 T CB 1.831 70.644 68.868 -0.091 0.000 0.979 117 T HN 0.772 nan 8.240 nan 0.000 0.446 118 Y N 0.847 121.168 120.300 0.035 0.000 2.504 118 Y HA 0.539 5.089 4.550 -0.001 0.000 0.344 118 Y C -0.241 175.654 175.900 -0.008 0.000 1.023 118 Y CA -1.352 56.758 58.100 0.016 0.000 1.020 118 Y CB 1.840 40.324 38.460 0.041 0.000 1.282 118 Y HN 0.614 nan 8.280 nan 0.000 0.454 119 L N 3.639 124.908 121.223 0.077 0.000 2.375 119 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 119 L C -0.876 175.945 176.870 -0.082 0.000 1.107 119 L CA -0.896 53.909 54.840 -0.058 0.000 0.806 119 L CB 0.647 42.655 42.059 -0.085 0.000 1.146 119 L HN 0.659 nan 8.230 nan 0.000 0.447 120 Y N 1.863 122.040 120.300 -0.205 0.000 2.429 120 Y HA 0.820 5.369 4.550 -0.000 0.000 0.342 120 Y C -0.316 175.413 175.900 -0.286 0.000 1.004 120 Y CA -1.341 56.454 58.100 -0.508 0.000 1.075 120 Y CB 0.903 38.824 38.460 -0.898 0.000 1.214 120 Y HN 0.427 nan 8.280 nan 0.000 0.455 121 I N 0.133 120.629 120.570 -0.122 0.000 3.264 121 I HA 0.768 4.938 4.170 -0.000 0.000 0.315 121 I C -1.311 174.978 176.117 0.285 0.000 1.154 121 I CA -1.183 60.205 61.300 0.147 0.000 0.962 121 I CB 2.205 40.156 38.000 -0.081 0.000 1.265 121 I HN 0.838 nan 8.210 nan 0.000 0.463 122 C N 1.970 121.472 119.300 0.337 0.000 2.355 122 C HA 0.612 5.072 4.460 -0.000 0.000 0.332 122 C C 1.489 176.605 174.990 0.210 0.000 1.255 122 C CA 0.465 59.658 59.018 0.292 0.000 1.792 122 C CB 0.806 28.695 27.740 0.248 0.000 2.300 122 C HN 0.954 nan 8.230 nan 0.000 0.515 123 T N 1.955 116.597 114.554 0.147 0.000 3.105 123 T HA 0.189 4.539 4.350 -0.000 0.000 0.253 123 T C 0.193 174.903 174.700 0.016 0.000 1.047 123 T CA -0.198 61.932 62.100 0.049 0.000 0.944 123 T CB -0.370 68.469 68.868 -0.049 0.000 1.016 123 T HN 0.611 nan 8.240 nan 0.000 0.544 124 F N 3.834 123.734 119.950 -0.084 0.000 2.572 124 F HA 0.328 4.856 4.527 0.001 0.000 0.370 124 F C -2.223 173.299 175.800 -0.463 0.000 1.103 124 F CA -2.407 55.392 58.000 -0.337 0.000 1.286 124 F CB 0.409 39.059 39.000 -0.584 0.000 1.105 124 F HN -0.032 nan 8.300 nan 0.000 0.583 125 P HA 0.058 nan 4.420 nan 0.000 0.259 125 P C 0.513 177.639 177.300 -0.290 0.000 1.163 125 P CA 1.896 64.543 63.100 -0.754 0.000 0.760 125 P CB 0.141 31.170 31.700 -1.118 0.000 0.762 126 G N 2.381 111.129 108.800 -0.086 0.000 2.284 126 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.247 126 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.247 126 G C 1.168 176.194 174.900 0.212 0.000 1.012 126 G CA 0.366 45.507 45.100 0.068 0.000 0.618 126 G HN 0.661 nan 8.290 nan 0.000 0.521 127 H N -1.482 117.643 119.070 0.093 0.000 2.389 127 H HA -0.042 4.514 4.556 0.000 0.000 0.299 127 H C 2.233 177.612 175.328 0.086 0.000 1.081 127 H CA 1.331 57.446 56.048 0.111 0.000 1.345 127 H CB 0.007 29.888 29.762 0.199 0.000 1.393 127 H HN 0.495 nan 8.280 nan 0.000 0.520 128 Y N 1.874 122.255 120.300 0.136 0.000 2.181 128 Y HA -0.178 4.371 4.550 -0.000 0.000 0.288 128 Y C 2.140 178.056 175.900 0.027 0.000 1.146 128 Y CA 1.064 59.199 58.100 0.058 0.000 1.164 128 Y CB -0.575 37.901 38.460 0.027 0.000 0.982 128 Y HN 0.051 nan 8.280 nan 0.000 0.515 129 L N -0.257 120.826 121.223 -0.233 0.000 2.201 129 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 129 L C 2.518 179.276 176.870 -0.187 0.000 1.105 129 L CA 0.933 55.596 54.840 -0.294 0.000 0.775 129 L CB -0.800 41.177 42.059 -0.137 0.000 0.913 129 L HN 0.307 nan 8.230 nan 0.000 0.440 130 A N -0.397 122.369 122.820 -0.091 0.000 2.235 130 A HA 0.250 4.570 4.320 -0.000 0.000 0.208 130 A C 1.728 179.259 177.584 -0.088 0.000 1.172 130 A CA 0.916 52.910 52.037 -0.072 0.000 0.786 130 A CB -0.351 18.623 19.000 -0.043 0.000 0.804 130 A HN 0.530 nan 8.150 nan 0.000 0.479 131 G N -1.942 106.790 108.800 -0.113 0.000 2.168 131 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 131 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 131 G C 0.246 175.134 174.900 -0.020 0.000 0.997 131 G CA 0.106 45.156 45.100 -0.084 0.000 0.658 131 G HN 0.545 nan 8.290 nan 0.000 0.513 132 M N 1.725 121.324 119.600 -0.001 0.000 2.821 132 M HA 0.481 4.961 4.480 -0.000 0.000 0.305 132 M C 0.447 176.868 176.300 0.202 0.000 1.466 132 M CA 0.287 55.576 55.300 -0.019 0.000 1.526 132 M CB -0.390 32.128 32.600 -0.137 0.000 1.321 132 M HN 0.417 nan 8.290 nan 0.000 0.492 133 K N 2.544 123.101 120.400 0.261 0.000 2.571 133 K HA 0.964 5.284 4.320 -0.000 0.000 0.289 133 K C -1.096 175.493 176.600 -0.018 0.000 1.028 133 K CA -1.225 55.189 56.287 0.212 0.000 0.895 133 K CB 1.404 33.998 32.500 0.157 0.000 1.534 133 K HN 0.464 nan 8.250 nan 0.000 0.421 134 G N -0.150 108.272 108.800 -0.631 0.000 2.559 134 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 134 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 134 G C -1.703 172.603 174.900 -0.989 0.000 1.424 134 G CA -0.661 43.912 45.100 -0.877 0.000 0.786 134 G HN 0.431 nan 8.290 nan 0.000 0.485 135 T N 0.739 115.045 114.554 -0.414 0.000 2.779 135 T HA 0.493 4.842 4.350 -0.000 0.000 0.280 135 T C -0.708 174.117 174.700 0.208 0.000 0.987 135 T CA -0.271 61.773 62.100 -0.094 0.000 0.966 135 T CB 1.399 70.258 68.868 -0.016 0.000 0.933 135 T HN 0.567 nan 8.240 nan 0.000 0.442 136 L N 4.141 125.559 121.223 0.326 0.000 2.264 136 L HA 0.551 4.890 4.340 -0.000 0.000 0.289 136 L C -0.130 176.918 176.870 0.297 0.000 1.044 136 L CA 0.194 55.263 54.840 0.381 0.000 0.807 136 L CB 0.981 43.294 42.059 0.423 0.000 1.192 136 L HN 0.533 nan 8.230 nan 0.000 0.425 137 T N 4.997 119.685 114.554 0.224 0.000 2.749 137 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 137 T C -0.398 174.415 174.700 0.188 0.000 0.970 137 T CA -0.326 61.886 62.100 0.187 0.000 0.980 137 T CB 1.049 69.988 68.868 0.119 0.000 0.924 137 T HN 0.369 nan 8.240 nan 0.000 0.456 138 V N 5.163 125.221 119.914 0.240 0.000 2.370 138 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 138 V C 0.988 177.164 176.094 0.137 0.000 1.029 138 V CA -0.747 61.666 62.300 0.189 0.000 0.870 138 V CB 1.144 33.111 31.823 0.240 0.000 0.984 138 V HN 1.085 nan 8.190 nan 0.000 0.451 139 T N 4.244 118.852 114.554 0.090 0.000 2.884 139 T HA 0.588 4.938 4.350 -0.000 0.000 0.277 139 T C -2.404 172.328 174.700 0.053 0.000 0.976 139 T CA -2.008 60.130 62.100 0.064 0.000 0.956 139 T CB 1.451 70.347 68.868 0.047 0.000 1.113 139 T HN 0.383 nan 8.240 nan 0.000 0.554 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.120 63.100 0.033 0.000 0.800 140 P CB 0.000 31.715 31.700 0.025 0.000 0.726