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 1yby_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISAGDFKNGV TFELDGQIFQ VIEFQHVKPX XGAAFVRTKL KNIVTGATIE DATA SEQUENCE KTFNPTDKXP KAHIERKDXQ YLYNDGDLYY FXDTETFEQL PLGKDKIGDA DATA SEQUENCE LKFVKENEIV KVLSHKGNVF GIEPPNFVEL EVTDTXXXXX XXTATGATKP DATA SEQUENCE AIVETGASIK VPLFVNKGDI IRIDTRTGEY XERV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.037 176.117 -0.134 0.000 1.063 2 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 2 I CB 0.000 38.064 38.000 0.107 0.000 1.214 3 S N 4.939 120.516 115.700 -0.206 0.000 2.537 3 S HA 0.634 5.105 4.470 0.001 0.000 0.275 3 S C 1.433 175.611 174.600 -0.703 0.000 1.272 3 S CA 0.113 58.106 58.200 -0.346 0.000 1.050 3 S CB 1.666 64.726 63.200 -0.233 0.000 0.961 3 S HN 1.486 nan 8.310 nan 0.000 0.496 4 A N 3.392 125.622 122.820 -0.985 0.000 1.978 4 A HA -0.026 4.295 4.320 0.001 0.000 0.220 4 A C 2.138 179.228 177.584 -0.823 0.000 1.170 4 A CA 1.791 52.821 52.037 -1.678 0.000 0.636 4 A CB -1.149 17.209 19.000 -1.069 0.000 0.810 4 A HN 0.906 nan 8.150 nan 0.000 0.448 5 G N -0.834 107.737 108.800 -0.383 0.000 2.509 5 G HA2 -0.112 3.849 3.960 0.001 0.000 0.218 5 G HA3 -0.112 3.849 3.960 0.001 0.000 0.218 5 G C 0.758 175.538 174.900 -0.199 0.000 1.124 5 G CA 1.016 46.023 45.100 -0.156 0.000 0.776 5 G HN 0.483 nan 8.290 nan 0.000 0.547 6 D N -0.235 120.030 120.400 -0.225 0.000 2.349 6 D HA 0.128 4.769 4.640 0.001 0.000 0.214 6 D C 0.160 176.450 176.300 -0.017 0.000 1.063 6 D CA -0.431 53.490 54.000 -0.132 0.000 0.847 6 D CB 0.076 40.808 40.800 -0.112 0.000 0.933 6 D HN 0.048 nan 8.370 nan 0.000 0.513 7 F N 2.471 122.333 119.950 -0.146 0.000 2.563 7 F HA 0.123 4.651 4.527 0.001 0.000 0.363 7 F C 1.407 176.848 175.800 -0.598 0.000 1.123 7 F CA -0.458 57.363 58.000 -0.298 0.000 1.307 7 F CB 0.257 39.073 39.000 -0.307 0.000 1.115 7 F HN -0.110 nan 8.300 nan 0.000 0.592 8 K N 1.191 121.322 120.400 -0.448 0.000 2.499 8 K HA 0.459 4.780 4.320 0.001 0.000 0.277 8 K C -1.161 175.225 176.600 -0.358 0.000 1.025 8 K CA -1.179 54.627 56.287 -0.802 0.000 0.900 8 K CB 1.086 33.411 32.500 -0.291 0.000 1.494 8 K HN 0.222 nan 8.250 nan 0.000 0.442 9 N N 0.028 118.696 118.700 -0.054 0.000 2.492 9 N HA 0.157 4.897 4.740 0.001 0.000 0.262 9 N C 0.877 176.394 175.510 0.012 0.000 1.202 9 N CA 1.741 54.839 53.050 0.079 0.000 0.926 9 N CB 0.839 39.447 38.487 0.202 0.000 1.078 9 N HN 0.965 nan 8.380 nan 0.000 0.454 10 G N 0.170 108.967 108.800 -0.005 0.000 2.217 10 G HA2 -0.283 3.678 3.960 0.001 0.000 0.246 10 G HA3 -0.283 3.678 3.960 0.001 0.000 0.246 10 G C 0.133 175.010 174.900 -0.038 0.000 0.990 10 G CA 0.119 45.209 45.100 -0.017 0.000 0.627 10 G HN 0.505 nan 8.290 nan 0.000 0.522 11 V N 2.364 122.241 119.914 -0.061 0.000 2.763 11 V HA 0.478 4.598 4.120 0.001 0.000 0.306 11 V C 1.050 177.117 176.094 -0.045 0.000 1.059 11 V CA 1.075 63.344 62.300 -0.051 0.000 1.138 11 V CB 1.164 32.938 31.823 -0.081 0.000 0.940 11 V HN 0.946 nan 8.190 nan 0.000 0.489 12 T N 2.982 117.532 114.554 -0.008 0.000 2.848 12 T HA 0.813 5.164 4.350 0.001 0.000 0.285 12 T C -0.892 173.834 174.700 0.044 0.000 0.995 12 T CA -0.605 61.454 62.100 -0.067 0.000 0.970 12 T CB 1.487 70.289 68.868 -0.110 0.000 0.976 12 T HN 0.581 nan 8.240 nan 0.000 0.441 13 F N -0.778 119.112 119.950 -0.099 0.000 2.643 13 F HA 0.806 5.334 4.527 0.001 0.000 0.314 13 F C -0.789 175.002 175.800 -0.015 0.000 1.096 13 F CA -1.385 56.593 58.000 -0.037 0.000 0.953 13 F CB 1.237 40.231 39.000 -0.010 0.000 1.345 13 F HN 0.518 nan 8.300 nan 0.000 0.468 14 E N 1.594 121.905 120.200 0.185 0.000 2.216 14 E HA 0.620 4.970 4.350 0.001 0.000 0.279 14 E C -1.645 175.139 176.600 0.305 0.000 0.997 14 E CA -0.914 55.544 56.400 0.097 0.000 0.817 14 E CB 2.380 32.148 29.700 0.114 0.000 1.096 14 E HN 0.607 nan 8.360 nan 0.000 0.393 15 L N 2.717 124.089 121.223 0.248 0.000 2.588 15 L HA 0.213 4.554 4.340 0.001 0.000 0.263 15 L C -1.439 175.600 176.870 0.282 0.000 0.935 15 L CA -0.177 54.894 54.840 0.384 0.000 0.891 15 L CB 1.628 44.098 42.059 0.685 0.000 1.318 15 L HN 0.454 nan 8.230 nan 0.000 0.409 16 D N 4.148 124.677 120.400 0.215 0.000 2.772 16 D HA -0.168 4.472 4.640 0.001 0.000 0.233 16 D C 1.101 177.459 176.300 0.097 0.000 1.143 16 D CA 1.885 55.981 54.000 0.159 0.000 0.700 16 D CB -1.167 39.752 40.800 0.198 0.000 1.076 16 D HN 1.397 nan 8.370 nan 0.000 0.430 17 G N -1.375 107.475 108.800 0.083 0.000 2.184 17 G HA2 -0.341 3.620 3.960 0.001 0.000 0.264 17 G HA3 -0.341 3.620 3.960 0.001 0.000 0.264 17 G C 0.237 175.150 174.900 0.022 0.000 0.975 17 G CA 0.666 45.806 45.100 0.068 0.000 0.642 17 G HN 0.428 nan 8.290 nan 0.000 0.536 18 Q N -0.055 119.661 119.800 -0.139 0.000 2.241 18 Q HA 0.718 5.059 4.340 0.001 0.000 0.262 18 Q C 0.661 176.219 176.000 -0.737 0.000 1.014 18 Q CA -0.730 54.773 55.803 -0.499 0.000 0.885 18 Q CB 1.604 29.830 28.738 -0.852 0.000 1.311 18 Q HN 0.819 nan 8.270 nan 0.000 0.461 19 I N -1.666 118.289 120.570 -1.024 0.000 2.378 19 I HA 0.560 4.731 4.170 0.001 0.000 0.291 19 I C -0.864 174.633 176.117 -1.034 0.000 0.992 19 I CA -0.789 59.938 61.300 -0.955 0.000 1.154 19 I CB 0.706 38.177 38.000 -0.882 0.000 1.315 19 I HN 0.169 nan 8.210 nan 0.000 0.448 20 F N 3.425 122.953 119.950 -0.704 0.000 2.522 20 F HA 0.549 5.076 4.527 0.001 0.000 0.324 20 F C 0.214 175.632 175.800 -0.636 0.000 1.077 20 F CA -0.575 57.013 58.000 -0.687 0.000 0.944 20 F CB 1.861 40.359 39.000 -0.838 0.000 1.175 20 F HN 0.542 nan 8.300 nan 0.000 0.468 21 Q N 1.561 121.260 119.800 -0.167 0.000 2.312 21 Q HA 0.597 4.938 4.340 0.001 0.000 0.263 21 Q C -1.553 174.408 176.000 -0.067 0.000 0.995 21 Q CA -0.799 54.924 55.803 -0.134 0.000 0.853 21 Q CB 1.991 30.668 28.738 -0.102 0.000 1.300 21 Q HN 0.561 nan 8.270 nan 0.000 0.448 22 V N 6.707 126.582 119.914 -0.065 0.000 2.470 22 V HA 0.063 4.183 4.120 0.001 0.000 0.276 22 V C 1.001 177.112 176.094 0.028 0.000 1.040 22 V CA 0.375 62.660 62.300 -0.025 0.000 1.008 22 V CB 0.402 32.154 31.823 -0.117 0.000 0.990 22 V HN 0.850 nan 8.190 nan 0.000 0.477 23 I N 1.012 121.619 120.570 0.062 0.000 4.032 23 I HA 0.500 4.670 4.170 0.001 0.000 0.313 23 I C 0.509 176.693 176.117 0.111 0.000 1.272 23 I CA 0.242 61.584 61.300 0.070 0.000 1.307 23 I CB 0.562 38.584 38.000 0.037 0.000 1.155 23 I HN 0.509 nan 8.210 nan 0.000 0.431 24 E N 1.518 121.802 120.200 0.141 0.000 2.383 24 E HA 0.600 4.950 4.350 0.001 0.000 0.275 24 E C -1.615 175.144 176.600 0.266 0.000 0.918 24 E CA -0.782 55.709 56.400 0.153 0.000 0.764 24 E CB 2.887 32.619 29.700 0.054 0.000 1.252 24 E HN 0.264 nan 8.360 nan 0.000 0.449 25 F N -0.999 118.957 119.950 0.011 0.000 2.678 25 F HA 0.547 5.075 4.527 0.001 0.000 0.308 25 F C -1.704 174.062 175.800 -0.056 0.000 1.118 25 F CA -0.724 57.266 58.000 -0.017 0.000 0.959 25 F CB 1.671 40.663 39.000 -0.014 0.000 1.305 25 F HN 0.247 nan 8.300 nan 0.000 0.443 26 Q N 2.379 122.088 119.800 -0.151 0.000 2.271 26 Q HA 0.312 4.653 4.340 0.001 0.000 0.268 26 Q C -1.658 174.229 176.000 -0.188 0.000 1.021 26 Q CA -0.906 54.772 55.803 -0.207 0.000 0.802 26 Q CB 2.433 31.105 28.738 -0.109 0.000 1.282 26 Q HN 0.667 nan 8.270 nan 0.000 0.431 27 H N 1.333 120.421 119.070 0.030 0.000 2.489 27 H HA 0.426 4.983 4.556 0.001 0.000 0.322 27 H C -0.620 174.601 175.328 -0.178 0.000 1.091 27 H CA -0.207 55.828 56.048 -0.021 0.000 1.291 27 H CB 1.320 31.108 29.762 0.043 0.000 1.436 27 H HN 0.243 nan 8.280 nan 0.000 0.480 28 V N 3.537 123.274 119.914 -0.294 0.000 2.656 28 V HA 0.218 4.339 4.120 0.001 0.000 0.307 28 V C -0.087 175.733 176.094 -0.458 0.000 1.051 28 V CA -0.922 61.059 62.300 -0.531 0.000 0.893 28 V CB 2.131 33.267 31.823 -1.146 0.000 0.999 28 V HN 0.525 nan 8.190 nan 0.000 0.426 29 K N 6.077 126.328 120.400 -0.249 0.000 2.535 29 K HA 0.696 5.017 4.320 0.001 0.000 0.253 29 K C -2.247 174.313 176.600 -0.066 0.000 0.953 29 K CA -1.253 54.957 56.287 -0.127 0.000 0.863 29 K CB 1.298 33.756 32.500 -0.071 0.000 1.111 29 K HN 0.630 nan 8.250 nan 0.000 0.431 34 A N 0.063 122.939 122.820 0.094 0.000 2.276 34 A HA 0.807 5.127 4.320 0.001 0.000 0.300 34 A C 0.756 178.462 177.584 0.204 0.000 1.235 34 A CA 0.728 52.833 52.037 0.113 0.000 0.867 34 A CB 0.200 19.256 19.000 0.094 0.000 1.137 34 A HN 2.190 nan 8.150 nan 0.000 0.527 35 A N 2.265 125.163 122.820 0.129 0.000 2.520 35 A HA 0.526 4.847 4.320 0.001 0.000 0.235 35 A C -0.045 177.660 177.584 0.202 0.000 1.065 35 A CA 0.498 52.584 52.037 0.081 0.000 0.764 35 A CB -0.484 18.523 19.000 0.011 0.000 1.002 35 A HN 1.633 nan 8.150 nan 0.000 0.502 36 F N -0.734 119.246 119.950 0.049 0.000 2.643 36 F HA 0.704 5.231 4.527 0.001 0.000 0.314 36 F C -0.921 174.929 175.800 0.083 0.000 1.096 36 F CA -1.399 56.634 58.000 0.056 0.000 0.953 36 F CB 1.465 40.481 39.000 0.026 0.000 1.345 36 F HN 0.278 nan 8.300 nan 0.000 0.468 37 V N 2.154 122.230 119.914 0.270 0.000 2.378 37 V HA 0.511 4.631 4.120 0.001 0.000 0.288 37 V C -0.290 175.972 176.094 0.280 0.000 1.016 37 V CA -0.822 61.579 62.300 0.167 0.000 0.840 37 V CB 1.368 33.287 31.823 0.160 0.000 0.994 37 V HN 0.741 nan 8.190 nan 0.000 0.431 38 R N 2.802 123.435 120.500 0.222 0.000 2.349 38 R HA 0.666 5.006 4.340 0.001 0.000 0.299 38 R C 0.028 176.439 176.300 0.186 0.000 1.027 38 R CA -0.264 55.953 56.100 0.195 0.000 0.958 38 R CB 1.700 32.102 30.300 0.169 0.000 1.047 38 R HN 0.878 nan 8.270 nan 0.000 0.468 39 T N -0.554 114.108 114.554 0.180 0.000 2.900 39 T HA 0.422 4.772 4.350 0.001 0.000 0.295 39 T C -0.527 174.236 174.700 0.105 0.000 1.044 39 T CA -1.139 61.087 62.100 0.211 0.000 0.995 39 T CB 2.110 71.194 68.868 0.360 0.000 1.072 39 T HN 0.326 nan 8.240 nan 0.000 0.473 40 K N 2.071 122.528 120.400 0.094 0.000 2.235 40 K HA 0.614 4.935 4.320 0.001 0.000 0.266 40 K C -0.892 175.732 176.600 0.039 0.000 0.980 40 K CA -0.706 55.606 56.287 0.042 0.000 0.849 40 K CB 1.380 33.900 32.500 0.033 0.000 1.098 40 K HN 0.519 nan 8.250 nan 0.000 0.445 41 L N 2.994 124.210 121.223 -0.012 0.000 2.341 41 L HA 0.440 4.781 4.340 0.001 0.000 0.278 41 L C -0.185 176.703 176.870 0.029 0.000 1.005 41 L CA -0.883 53.939 54.840 -0.030 0.000 0.818 41 L CB 1.661 43.571 42.059 -0.250 0.000 1.259 41 L HN 0.444 nan 8.230 nan 0.000 0.418 42 K N 3.181 123.613 120.400 0.053 0.000 2.234 42 K HA 0.172 4.493 4.320 0.001 0.000 0.277 42 K C -0.491 176.157 176.600 0.080 0.000 1.038 42 K CA -0.558 55.756 56.287 0.045 0.000 0.888 42 K CB 0.949 33.442 32.500 -0.012 0.000 1.091 42 K HN 0.531 nan 8.250 nan 0.000 0.467 43 N N 6.435 125.181 118.700 0.077 0.000 2.405 43 N HA -0.019 4.722 4.740 0.001 0.000 0.260 43 N C 1.188 176.536 175.510 -0.270 0.000 1.152 43 N CA -0.186 52.785 53.050 -0.132 0.000 0.948 43 N CB 0.468 38.905 38.487 -0.083 0.000 1.111 43 N HN 0.592 nan 8.380 nan 0.000 0.485 44 I N 3.979 124.291 120.570 -0.430 0.000 2.264 44 I HA -0.229 3.941 4.170 0.001 0.000 0.248 44 I C 1.981 177.701 176.117 -0.662 0.000 1.111 44 I CA 0.864 61.851 61.300 -0.521 0.000 1.382 44 I CB -0.664 36.947 38.000 -0.647 0.000 1.060 44 I HN 0.364 nan 8.210 nan 0.000 0.418 45 V N 0.616 120.141 119.914 -0.649 0.000 2.302 45 V HA -0.176 3.945 4.120 0.001 0.000 0.243 45 V C 2.557 178.534 176.094 -0.194 0.000 1.036 45 V CA 2.169 64.189 62.300 -0.467 0.000 1.020 45 V CB -1.033 30.594 31.823 -0.327 0.000 0.657 45 V HN 0.547 nan 8.190 nan 0.000 0.453 46 T N -2.688 111.760 114.554 -0.176 0.000 3.054 46 T HA 0.244 4.595 4.350 0.001 0.000 0.259 46 T C 1.648 176.307 174.700 -0.067 0.000 1.092 46 T CA 1.233 63.280 62.100 -0.089 0.000 1.121 46 T CB 0.560 69.385 68.868 -0.070 0.000 0.912 46 T HN 1.028 nan 8.240 nan 0.000 0.489 47 G N 1.463 110.209 108.800 -0.089 0.000 2.179 47 G HA2 -0.073 3.888 3.960 0.001 0.000 0.260 47 G HA3 -0.073 3.888 3.960 0.001 0.000 0.260 47 G C 0.357 175.239 174.900 -0.028 0.000 0.977 47 G CA 0.047 45.113 45.100 -0.057 0.000 0.641 47 G HN 1.239 nan 8.290 nan 0.000 0.533 48 A N 0.040 122.850 122.820 -0.017 0.000 2.498 48 A HA 0.605 4.925 4.320 0.001 0.000 0.239 48 A C 0.637 178.237 177.584 0.027 0.000 1.068 48 A CA 1.409 53.451 52.037 0.009 0.000 0.766 48 A CB 0.361 19.375 19.000 0.025 0.000 1.003 48 A HN 0.801 nan 8.150 nan 0.000 0.497 49 T N 2.913 117.479 114.554 0.019 0.000 2.770 49 T HA 0.548 4.899 4.350 0.001 0.000 0.283 49 T C 0.075 174.779 174.700 0.007 0.000 0.988 49 T CA -0.042 62.069 62.100 0.018 0.000 0.957 49 T CB 0.303 69.175 68.868 0.007 0.000 0.930 49 T HN 0.666 nan 8.240 nan 0.000 0.443 50 I N -0.342 120.223 120.570 -0.009 0.000 2.957 50 I HA 0.724 4.895 4.170 0.001 0.000 0.310 50 I C -0.664 175.413 176.117 -0.068 0.000 1.063 50 I CA -1.166 60.109 61.300 -0.042 0.000 1.033 50 I CB 2.306 40.272 38.000 -0.057 0.000 1.230 50 I HN 0.362 nan 8.210 nan 0.000 0.447 51 E N 3.126 123.283 120.200 -0.072 0.000 2.191 51 E HA 0.511 4.861 4.350 0.001 0.000 0.278 51 E C -1.224 175.295 176.600 -0.135 0.000 0.972 51 E CA -0.928 55.426 56.400 -0.075 0.000 0.804 51 E CB 2.135 31.803 29.700 -0.054 0.000 1.110 51 E HN 0.426 nan 8.360 nan 0.000 0.394 52 K N 1.492 121.795 120.400 -0.162 0.000 2.502 52 K HA 0.418 4.739 4.320 0.001 0.000 0.257 52 K C -1.089 175.272 176.600 -0.398 0.000 0.938 52 K CA -0.699 55.380 56.287 -0.348 0.000 0.819 52 K CB 2.495 34.690 32.500 -0.509 0.000 1.333 52 K HN 0.364 nan 8.250 nan 0.000 0.434 53 T N 2.180 116.432 114.554 -0.503 0.000 2.807 53 T HA 0.618 4.969 4.350 0.001 0.000 0.279 53 T C -0.935 173.484 174.700 -0.468 0.000 0.993 53 T CA -0.468 61.446 62.100 -0.309 0.000 0.970 53 T CB 0.349 69.114 68.868 -0.172 0.000 0.950 53 T HN 0.236 nan 8.240 nan 0.000 0.441 54 F N 1.667 121.666 119.950 0.082 0.000 2.577 54 F HA 0.455 4.982 4.527 0.001 0.000 0.318 54 F C 0.503 176.332 175.800 0.049 0.000 1.065 54 F CA -1.329 56.693 58.000 0.036 0.000 0.929 54 F CB 1.271 40.260 39.000 -0.018 0.000 1.237 54 F HN 0.353 nan 8.300 nan 0.000 0.468 55 N N 3.451 122.284 118.700 0.222 0.000 2.470 55 N HA 0.158 4.898 4.740 0.001 0.000 0.268 55 N C -1.877 173.667 175.510 0.056 0.000 1.136 55 N CA -1.858 51.269 53.050 0.129 0.000 0.961 55 N CB 1.319 39.856 38.487 0.083 0.000 1.067 55 N HN 0.164 nan 8.380 nan 0.000 0.468 56 P HA -0.134 nan 4.420 nan 0.000 0.220 56 P C 1.020 178.254 177.300 -0.111 0.000 1.144 56 P CA 1.456 64.528 63.100 -0.046 0.000 0.800 56 P CB -0.114 31.582 31.700 -0.006 0.000 0.772 57 T N -4.920 109.595 114.554 -0.065 0.000 3.055 57 T HA -0.034 4.316 4.350 0.001 0.000 0.265 57 T C 0.658 175.302 174.700 -0.094 0.000 1.111 57 T CA 0.106 62.162 62.100 -0.073 0.000 1.118 57 T CB -0.836 68.011 68.868 -0.035 0.000 0.909 57 T HN -0.028 nan 8.240 nan 0.000 0.501 58 D N 2.394 122.735 120.400 -0.099 0.000 2.488 58 D HA 0.258 4.898 4.640 0.001 0.000 0.238 58 D C 0.239 176.424 176.300 -0.191 0.000 1.138 58 D CA 0.574 54.513 54.000 -0.102 0.000 0.873 58 D CB 0.842 41.606 40.800 -0.059 0.000 1.183 58 D HN 0.501 nan 8.370 nan 0.000 0.458 62 K N 0.743 121.210 120.400 0.112 0.000 2.436 62 K HA 0.666 4.986 4.320 0.001 0.000 0.275 62 K C 0.492 177.143 176.600 0.085 0.000 0.999 62 K CA 0.299 56.652 56.287 0.110 0.000 0.980 62 K CB 0.038 32.581 32.500 0.072 0.000 0.919 62 K HN 0.799 nan 8.250 nan 0.000 0.484 63 A N 0.962 123.818 122.820 0.059 0.000 2.388 63 A HA 0.614 4.934 4.320 0.001 0.000 0.257 63 A C 0.458 178.060 177.584 0.030 0.000 1.095 63 A CA 0.520 52.566 52.037 0.016 0.000 0.791 63 A CB -0.431 18.520 19.000 -0.082 0.000 1.029 63 A HN 1.903 nan 8.150 nan 0.000 0.489 64 H N 1.496 120.601 119.070 0.057 0.000 2.823 64 H HA 0.614 5.170 4.556 0.001 0.000 0.332 64 H C -0.607 174.778 175.328 0.095 0.000 0.980 64 H CA -0.673 55.410 56.048 0.058 0.000 1.286 64 H CB 0.530 30.320 29.762 0.047 0.000 1.541 64 H HN 0.771 nan 8.280 nan 0.000 0.521 65 I N 2.074 122.702 120.570 0.096 0.000 2.588 65 I HA 0.060 4.231 4.170 0.001 0.000 0.283 65 I C 0.898 177.065 176.117 0.083 0.000 1.119 65 I CA 0.166 61.558 61.300 0.154 0.000 1.419 65 I CB 1.328 39.442 38.000 0.190 0.000 1.394 65 I HN 0.772 nan 8.210 nan 0.000 0.562 66 E N 6.762 127.007 120.200 0.075 0.000 2.290 66 E HA 0.205 4.556 4.350 0.001 0.000 0.277 66 E C -0.756 175.815 176.600 -0.048 0.000 1.035 66 E CA -0.435 55.969 56.400 0.005 0.000 0.873 66 E CB 0.635 30.330 29.700 -0.008 0.000 1.029 66 E HN 0.413 nan 8.360 nan 0.000 0.419 67 R N 2.682 123.149 120.500 -0.055 0.000 2.409 67 R HA 0.244 4.584 4.340 0.001 0.000 0.313 67 R C -1.116 175.138 176.300 -0.077 0.000 0.953 67 R CA -0.723 55.325 56.100 -0.086 0.000 0.849 67 R CB 1.913 32.171 30.300 -0.070 0.000 1.171 67 R HN 0.141 nan 8.270 nan 0.000 0.458 68 K N 2.837 123.178 120.400 -0.097 0.000 2.413 68 K HA 0.187 4.508 4.320 0.001 0.000 0.257 68 K C -0.639 175.915 176.600 -0.077 0.000 0.946 68 K CA -0.709 55.531 56.287 -0.078 0.000 0.823 68 K CB 1.234 33.686 32.500 -0.081 0.000 1.109 68 K HN 0.511 nan 8.250 nan 0.000 0.427 72 Y N 5.269 125.663 120.300 0.157 0.000 2.496 72 Y HA 0.213 4.763 4.550 0.001 0.000 0.334 72 Y C -0.231 175.613 175.900 -0.094 0.000 1.080 72 Y CA 0.452 58.512 58.100 -0.066 0.000 1.355 72 Y CB 0.468 38.927 38.460 -0.001 0.000 1.193 72 Y HN 0.788 nan 8.280 nan 0.000 0.523 73 L N 6.071 126.913 121.223 -0.636 0.000 2.276 73 L HA 0.141 4.481 4.340 0.001 0.000 0.194 73 L C -0.638 175.868 176.870 -0.607 0.000 1.099 73 L CA 0.292 54.861 54.840 -0.450 0.000 0.800 73 L CB -0.088 41.847 42.059 -0.207 0.000 0.994 73 L HN 0.725 nan 8.230 nan 0.000 0.475 74 Y N -3.016 116.824 120.300 -0.767 0.000 2.774 74 Y HA 0.285 4.835 4.550 0.001 0.000 0.346 74 Y C -1.194 174.629 175.900 -0.128 0.000 1.222 74 Y CA -1.529 56.278 58.100 -0.489 0.000 1.088 74 Y CB 0.558 38.855 38.460 -0.271 0.000 1.354 74 Y HN -0.057 nan 8.280 nan 0.000 0.455 75 N N 0.363 119.113 118.700 0.082 0.000 2.469 75 N HA 0.412 5.152 4.740 0.001 0.000 0.253 75 N C -1.525 174.029 175.510 0.073 0.000 0.970 75 N CA 0.415 53.368 53.050 -0.161 0.000 0.940 75 N CB 1.387 39.635 38.487 -0.398 0.000 1.128 75 N HN 1.015 nan 8.380 nan 0.000 0.503 76 D N 2.571 123.088 120.400 0.195 0.000 2.485 76 D HA 0.456 5.096 4.640 0.001 0.000 0.229 76 D C 1.247 177.599 176.300 0.088 0.000 1.101 76 D CA -0.035 54.108 54.000 0.237 0.000 0.906 76 D CB 0.298 nan 40.800 nan 0.000 1.019 76 D HN 0.861 nan 8.370 nan 0.000 0.516 77 G N 1.774 110.576 108.800 0.004 0.000 3.181 77 G HA2 -0.389 3.572 3.960 0.001 0.000 0.322 77 G HA3 -0.389 3.572 3.960 0.001 0.000 0.322 77 G C 1.075 175.944 174.900 -0.051 0.000 1.246 77 G CA 0.964 46.057 45.100 -0.011 0.000 0.989 77 G HN 1.009 nan 8.290 nan 0.000 0.607 78 D N 0.993 121.385 120.400 -0.012 0.000 2.398 78 D HA 0.328 4.969 4.640 0.001 0.000 0.210 78 D C 0.936 177.262 176.300 0.042 0.000 1.094 78 D CA 0.121 54.142 54.000 0.035 0.000 0.839 78 D CB 0.250 41.080 40.800 0.051 0.000 0.963 78 D HN 0.521 nan 8.370 nan 0.000 0.506 79 L N 0.290 121.464 121.223 -0.082 0.000 2.354 79 L HA 0.452 4.793 4.340 0.001 0.000 0.269 79 L C -1.239 175.417 176.870 -0.357 0.000 1.005 79 L CA -1.172 53.571 54.840 -0.162 0.000 0.819 79 L CB 2.076 43.938 42.059 -0.329 0.000 1.311 79 L HN -0.164 nan 8.230 nan 0.000 0.423 80 Y N 0.966 121.087 120.300 -0.298 0.000 2.331 80 Y HA 0.437 4.987 4.550 0.001 0.000 0.334 80 Y C -0.882 174.754 175.900 -0.441 0.000 0.960 80 Y CA -0.602 57.376 58.100 -0.204 0.000 1.130 80 Y CB 1.414 39.880 38.460 0.009 0.000 1.164 80 Y HN 0.297 nan 8.280 nan 0.000 0.458 81 Y N 3.437 123.480 120.300 -0.428 0.000 2.330 81 Y HA 0.523 5.074 4.550 0.001 0.000 0.336 81 Y C -0.551 175.009 175.900 -0.568 0.000 1.036 81 Y CA -0.797 57.036 58.100 -0.445 0.000 1.125 81 Y CB 0.844 38.861 38.460 -0.739 0.000 1.194 81 Y HN 0.445 nan 8.280 nan 0.000 0.469 85 T N 0.378 114.801 114.554 -0.219 0.000 3.035 85 T HA -0.017 4.333 4.350 0.001 0.000 0.268 85 T C 1.008 175.374 174.700 -0.556 0.000 1.109 85 T CA 0.830 62.729 62.100 -0.335 0.000 1.119 85 T CB 0.355 69.133 68.868 -0.150 0.000 0.900 85 T HN 0.262 nan 8.240 nan 0.000 0.503 86 E N 1.620 121.566 120.200 -0.423 0.000 2.206 86 E HA 0.046 4.396 4.350 0.001 0.000 0.195 86 E C 2.374 178.770 176.600 -0.339 0.000 0.935 86 E CA 1.504 57.705 56.400 -0.333 0.000 0.875 86 E CB -0.405 29.209 29.700 -0.145 0.000 0.841 86 E HN 0.769 nan 8.360 nan 0.000 0.477 87 T N -2.578 111.819 114.554 -0.262 0.000 3.040 87 T HA 0.094 4.445 4.350 0.001 0.000 0.250 87 T C 0.662 175.437 174.700 0.125 0.000 1.058 87 T CA -0.187 61.896 62.100 -0.028 0.000 0.988 87 T CB -0.311 68.561 68.868 0.007 0.000 0.993 87 T HN 0.033 nan 8.240 nan 0.000 0.519 88 F N 0.854 120.823 119.950 0.031 0.000 2.973 88 F HA -0.176 4.351 4.527 0.001 0.000 0.299 88 F C 0.430 176.255 175.800 0.042 0.000 0.737 88 F CA 0.424 58.445 58.000 0.036 0.000 1.151 88 F CB -2.154 36.863 39.000 0.028 0.000 1.440 88 F HN 0.285 nan 8.300 nan 0.000 0.367 89 E N 2.104 122.389 120.200 0.142 0.000 2.384 89 E HA 0.157 4.508 4.350 0.001 0.000 0.266 89 E C 0.424 177.093 176.600 0.114 0.000 1.012 89 E CA 0.116 56.584 56.400 0.113 0.000 0.901 89 E CB 0.631 30.375 29.700 0.072 0.000 0.967 89 E HN 0.470 nan 8.360 nan 0.000 0.435 90 Q N 1.152 121.028 119.800 0.126 0.000 2.248 90 Q HA 0.587 4.928 4.340 0.001 0.000 0.263 90 Q C -0.731 175.354 176.000 0.141 0.000 1.007 90 Q CA -0.979 54.913 55.803 0.149 0.000 0.877 90 Q CB 1.759 30.602 28.738 0.176 0.000 1.315 90 Q HN 0.227 nan 8.270 nan 0.000 0.454 91 L N 2.596 123.921 121.223 0.171 0.000 2.457 91 L HA 0.466 4.806 4.340 0.001 0.000 0.266 91 L C -2.746 174.210 176.870 0.142 0.000 0.979 91 L CA -1.655 53.268 54.840 0.137 0.000 0.857 91 L CB 1.821 43.951 42.059 0.119 0.000 1.213 91 L HN 0.371 nan 8.230 nan 0.000 0.418 92 P HA 0.374 nan 4.420 nan 0.000 0.293 92 P C -1.279 175.971 177.300 -0.082 0.000 1.300 92 P CA -0.179 62.793 63.100 -0.213 0.000 0.792 92 P CB 1.305 32.820 31.700 -0.309 0.000 0.925 93 L N 2.495 123.718 121.223 -0.000 0.000 2.342 93 L HA 0.663 5.004 4.340 0.001 0.000 0.271 93 L C 1.131 178.056 176.870 0.092 0.000 1.008 93 L CA -0.896 53.980 54.840 0.060 0.000 0.818 93 L CB 2.146 44.270 42.059 0.108 0.000 1.296 93 L HN 0.387 nan 8.230 nan 0.000 0.427 94 G N -0.110 108.721 108.800 0.051 0.000 2.507 94 G HA2 0.399 4.360 3.960 0.001 0.000 0.271 94 G HA3 0.399 4.360 3.960 0.001 0.000 0.271 94 G C 0.751 175.682 174.900 0.053 0.000 1.189 94 G CA 0.241 45.389 45.100 0.081 0.000 0.859 94 G HN 0.730 nan 8.290 nan 0.000 0.542 95 K N 0.267 120.727 120.400 0.099 0.000 2.160 95 K HA -0.175 4.145 4.320 0.001 0.000 0.206 95 K C 2.005 178.564 176.600 -0.070 0.000 1.047 95 K CA 2.244 58.520 56.287 -0.018 0.000 0.930 95 K CB -0.974 31.583 32.500 0.096 0.000 0.720 95 K HN 0.833 nan 8.250 nan 0.000 0.450 96 D N 0.655 121.040 120.400 -0.024 0.000 2.158 96 D HA -0.245 4.395 4.640 0.001 0.000 0.197 96 D C 1.504 177.775 176.300 -0.050 0.000 0.995 96 D CA 1.658 55.642 54.000 -0.028 0.000 0.846 96 D CB -0.204 40.592 40.800 -0.007 0.000 0.941 96 D HN 0.602 nan 8.370 nan 0.000 0.456 97 K N -0.585 119.775 120.400 -0.066 0.000 2.365 97 K HA 0.063 4.383 4.320 0.001 0.000 0.197 97 K C 1.962 178.473 176.600 -0.148 0.000 1.042 97 K CA 0.019 56.254 56.287 -0.086 0.000 0.987 97 K CB 0.517 32.965 32.500 -0.087 0.000 0.779 97 K HN 0.188 nan 8.250 nan 0.000 0.484 98 I N 0.344 120.793 120.570 -0.201 0.000 2.494 98 I HA 0.028 4.199 4.170 0.001 0.000 0.250 98 I C 1.685 177.671 176.117 -0.217 0.000 1.112 98 I CA 1.098 62.229 61.300 -0.282 0.000 1.438 98 I CB -1.536 36.133 38.000 -0.553 0.000 1.111 98 I HN 0.295 nan 8.210 nan 0.000 0.431 99 G N 1.422 110.118 108.800 -0.173 0.000 2.596 99 G HA2 -0.433 3.528 3.960 0.001 0.000 0.295 99 G HA3 -0.433 3.528 3.960 0.001 0.000 0.295 99 G C 0.639 175.457 174.900 -0.136 0.000 1.240 99 G CA 0.827 45.854 45.100 -0.122 0.000 0.985 99 G HN 0.436 nan 8.290 nan 0.000 0.555 100 D N 0.473 120.809 120.400 -0.107 0.000 2.358 100 D HA 0.699 5.339 4.640 0.001 0.000 0.224 100 D C 2.222 178.453 176.300 -0.115 0.000 1.123 100 D CA 1.630 55.565 54.000 -0.107 0.000 0.833 100 D CB -0.115 40.639 40.800 -0.077 0.000 0.946 100 D HN 1.431 nan 8.370 nan 0.000 0.505 101 A N 0.039 122.781 122.820 -0.130 0.000 2.019 101 A HA 0.132 4.453 4.320 0.001 0.000 0.219 101 A C 2.000 179.516 177.584 -0.113 0.000 1.164 101 A CA 0.783 52.751 52.037 -0.115 0.000 0.644 101 A CB -0.194 18.720 19.000 -0.144 0.000 0.805 101 A HN 0.534 nan 8.150 nan 0.000 0.449 102 L N -0.988 120.137 121.223 -0.163 0.000 2.628 102 L HA 0.078 4.419 4.340 0.001 0.000 0.229 102 L C 2.002 178.792 176.870 -0.133 0.000 1.137 102 L CA 0.144 54.883 54.840 -0.169 0.000 0.909 102 L CB -0.219 41.672 42.059 -0.281 0.000 1.137 102 L HN 0.441 nan 8.230 nan 0.000 0.470 103 K N 1.355 121.643 120.400 -0.187 0.000 2.089 103 K HA -0.194 4.127 4.320 0.001 0.000 0.210 103 K C 0.813 177.113 176.600 -0.501 0.000 1.048 103 K CA 1.906 57.961 56.287 -0.387 0.000 0.926 103 K CB 0.013 32.175 32.500 -0.563 0.000 0.714 103 K HN 0.226 nan 8.250 nan 0.000 0.448 104 F N 0.176 120.130 119.950 0.008 0.000 2.735 104 F HA 0.218 4.746 4.527 0.001 0.000 0.304 104 F C -0.623 175.202 175.800 0.041 0.000 1.119 104 F CA -0.616 57.402 58.000 0.029 0.000 1.280 104 F CB 1.139 40.154 39.000 0.024 0.000 0.994 104 F HN -0.303 nan 8.300 nan 0.000 0.520 105 V N 2.498 122.496 119.914 0.140 0.000 2.328 105 V HA 0.219 4.339 4.120 0.001 0.000 0.278 105 V C 0.224 176.442 176.094 0.206 0.000 1.021 105 V CA -1.241 61.146 62.300 0.144 0.000 0.838 105 V CB 0.909 32.767 31.823 0.057 0.000 0.999 105 V HN 0.241 nan 8.190 nan 0.000 0.447 106 K N 3.663 124.193 120.400 0.217 0.000 2.168 106 K HA 0.419 4.739 4.320 0.001 0.000 0.258 106 K C -0.118 176.642 176.600 0.267 0.000 1.010 106 K CA -0.634 55.784 56.287 0.218 0.000 0.929 106 K CB 1.299 33.889 32.500 0.149 0.000 0.998 106 K HN 0.594 nan 8.250 nan 0.000 0.479 107 E N 1.382 121.681 120.200 0.165 0.000 2.442 107 E HA -0.105 4.245 4.350 0.001 0.000 0.262 107 E C -0.339 176.277 176.600 0.026 0.000 1.004 107 E CA 0.071 56.463 56.400 -0.014 0.000 0.928 107 E CB 0.110 29.756 29.700 -0.091 0.000 0.937 107 E HN 0.710 nan 8.360 nan 0.000 0.446 108 N N 0.695 119.387 118.700 -0.014 0.000 2.965 108 N HA -0.138 4.603 4.740 0.001 0.000 0.232 108 N C -0.729 174.840 175.510 0.098 0.000 0.913 108 N CA 0.952 54.025 53.050 0.038 0.000 0.981 108 N CB -0.647 37.858 38.487 0.030 0.000 1.077 108 N HN 0.482 nan 8.380 nan 0.000 0.589 109 E N 0.730 121.022 120.200 0.153 0.000 2.349 109 E HA 0.268 4.619 4.350 0.001 0.000 0.265 109 E C 0.835 177.542 176.600 0.179 0.000 1.064 109 E CA -0.368 56.126 56.400 0.157 0.000 0.886 109 E CB 1.015 30.817 29.700 0.171 0.000 1.036 109 E HN 0.108 nan 8.360 nan 0.000 0.413 110 I N 2.665 123.313 120.570 0.131 0.000 2.365 110 I HA 0.138 4.308 4.170 0.001 0.000 0.291 110 I C 0.598 176.778 176.117 0.105 0.000 1.004 110 I CA -0.435 60.935 61.300 0.116 0.000 1.311 110 I CB 0.538 38.580 38.000 0.070 0.000 1.401 110 I HN 0.201 nan 8.210 nan 0.000 0.491 111 V N 3.950 123.930 119.914 0.110 0.000 3.155 111 V HA 0.647 4.768 4.120 0.001 0.000 0.313 111 V C -0.378 175.704 176.094 -0.021 0.000 1.162 111 V CA -1.164 61.163 62.300 0.046 0.000 1.048 111 V CB 2.210 34.070 31.823 0.063 0.000 1.092 111 V HN 0.625 nan 8.190 nan 0.000 0.447 112 K N 0.808 121.161 120.400 -0.078 0.000 2.213 112 K HA 0.731 5.051 4.320 0.001 0.000 0.270 112 K C -1.223 175.251 176.600 -0.210 0.000 1.002 112 K CA -0.528 55.687 56.287 -0.120 0.000 0.868 112 K CB 1.883 34.322 32.500 -0.103 0.000 1.093 112 K HN 0.630 nan 8.250 nan 0.000 0.454 113 V N 5.053 124.822 119.914 -0.241 0.000 2.394 113 V HA 0.255 4.375 4.120 0.001 0.000 0.282 113 V C -0.609 175.293 176.094 -0.320 0.000 1.031 113 V CA -0.927 61.170 62.300 -0.338 0.000 0.881 113 V CB 1.100 32.710 31.823 -0.355 0.000 0.982 113 V HN 0.515 nan 8.190 nan 0.000 0.451 114 L N 5.389 126.339 121.223 -0.456 0.000 2.275 114 L HA 0.691 5.031 4.340 0.001 0.000 0.288 114 L C 0.329 176.759 176.870 -0.734 0.000 1.046 114 L CA 0.529 55.002 54.840 -0.612 0.000 0.805 114 L CB 1.372 42.879 42.059 -0.920 0.000 1.193 114 L HN 0.898 nan 8.230 nan 0.000 0.426 115 S N 1.427 116.929 115.700 -0.330 0.000 2.579 115 S HA 0.744 5.215 4.470 0.001 0.000 0.272 115 S C -1.228 173.552 174.600 0.299 0.000 1.141 115 S CA -0.829 57.358 58.200 -0.021 0.000 0.843 115 S CB 1.968 65.134 63.200 -0.058 0.000 1.122 115 S HN 0.668 nan 8.310 nan 0.000 0.468 116 H N 0.830 120.044 119.070 0.239 0.000 2.689 116 H HA 0.477 5.034 4.556 0.001 0.000 0.346 116 H C -0.592 174.753 175.328 0.029 0.000 1.037 116 H CA -0.457 55.653 56.048 0.104 0.000 1.234 116 H CB 0.977 30.757 29.762 0.030 0.000 1.572 116 H HN 0.835 nan 8.280 nan 0.000 0.524 117 K N 3.990 124.101 120.400 -0.481 0.000 3.100 117 K HA -0.286 4.034 4.320 0.001 0.000 0.261 117 K C 0.871 177.403 176.600 -0.114 0.000 0.920 117 K CA 1.026 57.127 56.287 -0.310 0.000 0.683 117 K CB -1.518 30.776 32.500 -0.344 0.000 1.349 117 K HN 1.155 nan 8.250 nan 0.000 0.473 118 G N -0.206 108.554 108.800 -0.066 0.000 2.284 118 G HA2 -0.307 3.654 3.960 0.001 0.000 0.230 118 G HA3 -0.307 3.654 3.960 0.001 0.000 0.230 118 G C -0.067 174.835 174.900 0.004 0.000 1.021 118 G CA 0.090 45.174 45.100 -0.027 0.000 0.619 118 G HN 0.423 nan 8.290 nan 0.000 0.510 119 N N 1.127 119.853 118.700 0.044 0.000 2.422 119 N HA 0.430 5.171 4.740 0.001 0.000 0.264 119 N C 0.232 175.814 175.510 0.120 0.000 1.063 119 N CA 0.060 53.154 53.050 0.073 0.000 0.959 119 N CB 1.309 39.847 38.487 0.085 0.000 1.087 119 N HN 0.165 nan 8.380 nan 0.000 0.483 120 V N 5.957 125.892 119.914 0.034 0.000 2.530 120 V HA 0.162 4.282 4.120 0.001 0.000 0.282 120 V C 0.766 176.864 176.094 0.007 0.000 1.048 120 V CA -0.067 62.196 62.300 -0.063 0.000 0.997 120 V CB 0.169 31.909 31.823 -0.139 0.000 0.987 120 V HN 0.650 nan 8.190 nan 0.000 0.477 121 F N 1.609 121.503 119.950 -0.093 0.000 2.746 121 F HA 0.815 5.343 4.527 0.001 0.000 0.320 121 F C 0.650 176.384 175.800 -0.110 0.000 1.097 121 F CA -0.002 57.943 58.000 -0.093 0.000 1.195 121 F CB 0.363 39.312 39.000 -0.085 0.000 1.056 121 F HN 0.577 nan 8.300 nan 0.000 0.562 122 G N 0.943 109.474 108.800 -0.448 0.000 2.466 122 G HA2 0.522 4.483 3.960 0.001 0.000 0.291 122 G HA3 0.522 4.483 3.960 0.001 0.000 0.291 122 G C -2.258 172.396 174.900 -0.410 0.000 1.460 122 G CA -0.784 44.102 45.100 -0.356 0.000 0.791 122 G HN 0.003 nan 8.290 nan 0.000 0.505 123 I N 0.457 120.840 120.570 -0.311 0.000 2.582 123 I HA 0.429 4.600 4.170 0.001 0.000 0.292 123 I C -0.579 175.415 176.117 -0.206 0.000 1.066 123 I CA -0.796 60.323 61.300 -0.302 0.000 1.053 123 I CB 1.897 39.714 38.000 -0.304 0.000 1.241 123 I HN 0.567 nan 8.210 nan 0.000 0.421 124 E N 6.828 126.922 120.200 -0.176 0.000 2.165 124 E HA 0.401 4.752 4.350 0.001 0.000 0.266 124 E C -2.430 174.119 176.600 -0.086 0.000 0.889 124 E CA -1.631 54.699 56.400 -0.118 0.000 0.756 124 E CB 2.308 31.944 29.700 -0.107 0.000 1.131 124 E HN 0.296 nan 8.360 nan 0.000 0.411 125 P HA 0.199 nan 4.420 nan 0.000 0.276 125 P C -2.462 174.815 177.300 -0.040 0.000 1.252 125 P CA -1.506 61.578 63.100 -0.027 0.000 0.802 125 P CB -0.168 31.535 31.700 0.004 0.000 1.035 126 P HA 0.046 nan 4.420 nan 0.000 0.269 126 P C 0.683 177.905 177.300 -0.129 0.000 1.217 126 P CA 0.024 63.099 63.100 -0.041 0.000 0.783 126 P CB 0.359 32.068 31.700 0.014 0.000 0.898 127 N N 0.067 118.620 118.700 -0.246 0.000 2.223 127 N HA -0.059 4.682 4.740 0.001 0.000 0.185 127 N C 0.099 175.100 175.510 -0.849 0.000 1.016 127 N CA 1.287 53.976 53.050 -0.601 0.000 0.863 127 N CB -0.307 37.667 38.487 -0.856 0.000 0.983 127 N HN 0.401 nan 8.380 nan 0.000 0.429 128 F N -0.632 119.298 119.950 -0.033 0.000 2.569 128 F HA 0.464 4.992 4.527 0.001 0.000 0.312 128 F C 0.130 175.910 175.800 -0.033 0.000 1.109 128 F CA -1.398 56.570 58.000 -0.054 0.000 0.919 128 F CB 1.662 40.630 39.000 -0.054 0.000 1.211 128 F HN -0.313 nan 8.300 nan 0.000 0.446 129 V N -1.320 118.671 119.914 0.129 0.000 3.130 129 V HA 0.735 4.856 4.120 0.001 0.000 0.310 129 V C -1.104 175.030 176.094 0.067 0.000 1.158 129 V CA -0.974 61.382 62.300 0.093 0.000 1.029 129 V CB 2.229 34.109 31.823 0.095 0.000 1.057 129 V HN 0.759 nan 8.190 nan 0.000 0.436 130 E N 2.307 122.548 120.200 0.069 0.000 2.129 130 E HA 0.733 5.084 4.350 0.001 0.000 0.268 130 E C -1.343 175.304 176.600 0.077 0.000 0.900 130 E CA -0.415 56.018 56.400 0.054 0.000 0.755 130 E CB 2.026 31.751 29.700 0.043 0.000 1.117 130 E HN 0.624 nan 8.360 nan 0.000 0.410 131 L N 2.027 123.301 121.223 0.086 0.000 2.388 131 L HA 0.427 4.768 4.340 0.001 0.000 0.264 131 L C -0.165 176.765 176.870 0.100 0.000 0.998 131 L CA -0.917 53.988 54.840 0.108 0.000 0.817 131 L CB 2.275 44.425 42.059 0.151 0.000 1.338 131 L HN 0.498 nan 8.230 nan 0.000 0.414 132 E N 0.943 121.199 120.200 0.093 0.000 2.313 132 E HA 0.314 4.664 4.350 0.001 0.000 0.276 132 E C -1.122 175.532 176.600 0.090 0.000 1.031 132 E CA -0.661 55.790 56.400 0.084 0.000 0.857 132 E CB 1.614 31.355 29.700 0.069 0.000 1.040 132 E HN 0.297 nan 8.360 nan 0.000 0.408 133 V N 4.573 124.540 119.914 0.088 0.000 2.470 133 V HA 0.025 4.145 4.120 0.001 0.000 0.276 133 V C 1.239 177.371 176.094 0.063 0.000 1.040 133 V CA 0.621 62.970 62.300 0.081 0.000 1.008 133 V CB 0.923 32.795 31.823 0.081 0.000 0.990 133 V HN 0.962 nan 8.190 nan 0.000 0.477 134 T N -0.595 113.994 114.554 0.058 0.000 3.001 134 T HA 0.214 4.564 4.350 0.001 0.000 0.251 134 T C 0.129 174.851 174.700 0.037 0.000 1.040 134 T CA 0.005 62.133 62.100 0.046 0.000 0.985 134 T CB 0.279 69.175 68.868 0.046 0.000 1.011 134 T HN 0.555 nan 8.240 nan 0.000 0.509 135 D N -0.028 120.393 120.400 0.036 0.000 2.931 135 D HA 0.550 5.191 4.640 0.001 0.000 0.215 135 D C -1.176 175.137 176.300 0.022 0.000 1.297 135 D CA -0.001 54.015 54.000 0.027 0.000 0.892 135 D CB 2.116 42.931 40.800 0.024 0.000 1.642 135 D HN 0.124 nan 8.370 nan 0.000 0.560 145 A N 2.655 125.469 122.820 -0.010 0.000 1.855 145 A HA 0.177 4.498 4.320 0.001 0.000 0.213 145 A C 2.022 179.602 177.584 -0.007 0.000 1.195 145 A CA 2.152 54.185 52.037 -0.007 0.000 0.610 145 A CB -0.677 18.320 19.000 -0.005 0.000 0.837 145 A HN 1.185 nan 8.150 nan 0.000 0.444 146 T N -4.220 110.329 114.554 -0.009 0.000 2.975 146 T HA 0.446 4.796 4.350 0.001 0.000 0.257 146 T C 0.857 175.550 174.700 -0.011 0.000 1.003 146 T CA 0.527 62.622 62.100 -0.007 0.000 0.932 146 T CB 0.187 69.052 68.868 -0.005 0.000 1.087 146 T HN 0.527 nan 8.240 nan 0.000 0.512 147 G N 0.082 108.871 108.800 -0.018 0.000 2.509 147 G HA2 0.630 4.590 3.960 0.001 0.000 0.328 147 G HA3 0.630 4.590 3.960 0.001 0.000 0.328 147 G C 0.033 174.910 174.900 -0.038 0.000 1.194 147 G CA -0.567 44.518 45.100 -0.025 0.000 0.967 147 G HN 0.409 nan 8.290 nan 0.000 0.488 148 A N -0.190 122.598 122.820 -0.053 0.000 2.616 148 A HA 0.617 4.937 4.320 0.001 0.000 0.294 148 A C 0.638 178.141 177.584 -0.134 0.000 1.091 148 A CA 0.541 52.530 52.037 -0.079 0.000 0.971 148 A CB -0.211 18.753 19.000 -0.062 0.000 1.222 148 A HN 1.251 nan 8.150 nan 0.000 0.521 149 T N -1.681 112.801 114.554 -0.120 0.000 2.896 149 T HA 0.700 5.051 4.350 0.001 0.000 0.297 149 T C -0.840 173.789 174.700 -0.118 0.000 1.108 149 T CA -0.731 61.277 62.100 -0.155 0.000 1.004 149 T CB 1.880 70.665 68.868 -0.139 0.000 1.159 149 T HN 0.455 nan 8.240 nan 0.000 0.499 150 K N 0.067 120.388 120.400 -0.132 0.000 2.435 150 K HA 0.769 5.090 4.320 0.001 0.000 0.251 150 K C -3.187 173.367 176.600 -0.076 0.000 0.954 150 K CA -2.386 53.846 56.287 -0.090 0.000 0.820 150 K CB 1.668 34.115 32.500 -0.088 0.000 1.292 150 K HN 0.312 nan 8.250 nan 0.000 0.436 151 P HA 0.182 nan 4.420 nan 0.000 0.271 151 P C -1.205 176.084 177.300 -0.019 0.000 1.218 151 P CA -0.258 62.828 63.100 -0.024 0.000 0.780 151 P CB 1.238 32.932 31.700 -0.010 0.000 0.901 152 A N 2.626 125.446 122.820 0.000 0.000 2.594 152 A HA 0.801 5.121 4.320 0.001 0.000 0.291 152 A C -1.234 176.376 177.584 0.043 0.000 1.105 152 A CA -0.691 51.356 52.037 0.016 0.000 0.694 152 A CB 1.105 20.112 19.000 0.012 0.000 1.291 152 A HN 0.421 nan 8.150 nan 0.000 0.410 153 I N 0.915 121.514 120.570 0.048 0.000 2.545 153 I HA 0.537 4.707 4.170 0.001 0.000 0.292 153 I C 0.041 176.203 176.117 0.076 0.000 1.040 153 I CA -1.009 60.327 61.300 0.060 0.000 1.068 153 I CB 2.126 40.151 38.000 0.041 0.000 1.251 153 I HN 0.650 nan 8.210 nan 0.000 0.424 154 V N 1.865 121.839 119.914 0.101 0.000 3.302 154 V HA 0.417 4.538 4.120 0.001 0.000 0.316 154 V C 1.123 177.273 176.094 0.092 0.000 1.111 154 V CA -0.367 62.001 62.300 0.114 0.000 1.029 154 V CB 1.289 33.216 31.823 0.172 0.000 1.170 154 V HN 0.942 nan 8.190 nan 0.000 0.452 155 E N 0.068 120.325 120.200 0.095 0.000 2.265 155 E HA -0.195 4.155 4.350 0.001 0.000 0.196 155 E C 1.521 178.167 176.600 0.077 0.000 0.996 155 E CA 1.586 58.034 56.400 0.079 0.000 0.832 155 E CB -0.560 29.189 29.700 0.080 0.000 0.756 155 E HN 0.965 nan 8.360 nan 0.000 0.491 156 T N -3.416 111.189 114.554 0.086 0.000 3.113 156 T HA 0.296 4.647 4.350 0.001 0.000 0.256 156 T C 1.590 176.305 174.700 0.024 0.000 1.131 156 T CA 0.443 62.581 62.100 0.064 0.000 1.074 156 T CB 0.351 69.251 68.868 0.055 0.000 0.944 156 T HN 0.462 nan 8.240 nan 0.000 0.516 157 G N 0.969 109.785 108.800 0.026 0.000 2.194 157 G HA2 -0.018 3.942 3.960 0.001 0.000 0.236 157 G HA3 -0.018 3.942 3.960 0.001 0.000 0.236 157 G C 0.296 175.187 174.900 -0.015 0.000 0.987 157 G CA -0.164 44.941 45.100 0.008 0.000 0.635 157 G HN 1.160 nan 8.290 nan 0.000 0.520 158 A N 0.637 123.434 122.820 -0.038 0.000 2.425 158 A HA 0.685 5.006 4.320 0.001 0.000 0.249 158 A C 0.938 178.557 177.584 0.058 0.000 1.084 158 A CA 0.939 52.933 52.037 -0.070 0.000 0.781 158 A CB 0.342 19.179 19.000 -0.273 0.000 1.019 158 A HN 1.841 nan 8.150 nan 0.000 0.490 159 S N 1.444 117.177 115.700 0.056 0.000 2.586 159 S HA 0.707 5.178 4.470 0.001 0.000 0.274 159 S C -0.265 174.422 174.600 0.144 0.000 1.281 159 S CA -0.473 57.777 58.200 0.083 0.000 1.035 159 S CB 0.904 64.134 63.200 0.049 0.000 0.962 159 S HN 1.093 nan 8.310 nan 0.000 0.512 160 I N 0.332 120.972 120.570 0.117 0.000 2.787 160 I HA 0.373 4.544 4.170 0.001 0.000 0.294 160 I C -1.590 174.557 176.117 0.050 0.000 1.365 160 I CA -0.772 60.600 61.300 0.121 0.000 1.029 160 I CB 1.857 39.962 38.000 0.175 0.000 1.313 160 I HN 0.667 nan 8.210 nan 0.000 0.431 161 K N 6.379 126.792 120.400 0.022 0.000 2.234 161 K HA 0.570 4.891 4.320 0.001 0.000 0.282 161 K C -0.759 175.760 176.600 -0.135 0.000 1.039 161 K CA -0.548 55.711 56.287 -0.046 0.000 0.928 161 K CB 1.704 34.179 32.500 -0.041 0.000 1.039 161 K HN 0.431 nan 8.250 nan 0.000 0.470 162 V N 0.288 120.061 119.914 -0.234 0.000 3.001 162 V HA 0.548 4.669 4.120 0.001 0.000 0.314 162 V C -2.802 172.971 176.094 -0.534 0.000 1.099 162 V CA -3.097 58.908 62.300 -0.491 0.000 0.989 162 V CB 1.719 33.311 31.823 -0.386 0.000 1.040 162 V HN 0.510 nan 8.190 nan 0.000 0.434 163 P HA 0.258 nan 4.420 nan 0.000 0.270 163 P C 0.949 177.824 177.300 -0.709 0.000 1.227 163 P CA -0.061 62.553 63.100 -0.810 0.000 0.788 163 P CB 0.444 31.361 31.700 -1.305 0.000 0.926 164 L N 0.532 121.425 121.223 -0.551 0.000 2.291 164 L HA -0.093 4.248 4.340 0.001 0.000 0.214 164 L C 1.796 178.557 176.870 -0.181 0.000 1.120 164 L CA 1.272 55.945 54.840 -0.278 0.000 0.799 164 L CB -0.766 41.210 42.059 -0.139 0.000 0.925 164 L HN 0.444 nan 8.230 nan 0.000 0.446 165 F N -1.654 118.274 119.950 -0.036 0.000 2.780 165 F HA 0.206 4.734 4.527 0.001 0.000 0.299 165 F C 0.844 176.639 175.800 -0.008 0.000 1.146 165 F CA -0.795 57.196 58.000 -0.015 0.000 1.428 165 F CB -1.464 37.534 39.000 -0.002 0.000 1.115 165 F HN -0.315 nan 8.300 nan 0.000 0.583 166 V N 2.734 122.640 119.914 -0.013 0.000 2.555 166 V HA 0.126 4.246 4.120 0.001 0.000 0.286 166 V C -0.367 175.758 176.094 0.053 0.000 1.044 166 V CA -0.290 62.054 62.300 0.075 0.000 1.026 166 V CB 0.462 32.252 31.823 -0.055 0.000 0.981 166 V HN 0.381 nan 8.190 nan 0.000 0.480 167 N N 3.052 121.804 118.700 0.087 0.000 2.328 167 N HA 0.433 5.173 4.740 0.001 0.000 0.299 167 N C -1.062 174.482 175.510 0.057 0.000 1.179 167 N CA -1.093 51.993 53.050 0.061 0.000 0.793 167 N CB 1.549 40.075 38.487 0.065 0.000 1.366 167 N HN 0.510 nan 8.380 nan 0.000 0.493 168 K N 0.626 121.052 120.400 0.043 0.000 2.530 168 K HA 0.015 4.335 4.320 0.001 0.000 0.280 168 K C 0.933 177.561 176.600 0.048 0.000 1.004 168 K CA 1.168 57.481 56.287 0.043 0.000 1.071 168 K CB 0.017 32.537 32.500 0.033 0.000 0.876 168 K HN 0.901 nan 8.250 nan 0.000 0.487 169 G N 2.567 111.398 108.800 0.052 0.000 2.254 169 G HA2 -0.213 3.748 3.960 0.001 0.000 0.225 169 G HA3 -0.213 3.748 3.960 0.001 0.000 0.225 169 G C -0.243 174.693 174.900 0.060 0.000 1.003 169 G CA -0.160 44.971 45.100 0.051 0.000 0.622 169 G HN 0.658 nan 8.290 nan 0.000 0.507 170 D N 0.950 121.395 120.400 0.074 0.000 2.443 170 D HA 0.425 5.066 4.640 0.001 0.000 0.239 170 D C 0.914 177.269 176.300 0.093 0.000 1.136 170 D CA 0.365 54.420 54.000 0.091 0.000 0.879 170 D CB 0.788 41.663 40.800 0.125 0.000 1.195 170 D HN 0.419 nan 8.370 nan 0.000 0.443 171 I N 2.677 123.299 120.570 0.086 0.000 2.359 171 I HA 0.329 4.499 4.170 0.001 0.000 0.294 171 I C 0.374 176.542 176.117 0.085 0.000 0.987 171 I CA -0.757 60.590 61.300 0.078 0.000 1.225 171 I CB 0.830 38.864 38.000 0.056 0.000 1.366 171 I HN 0.184 nan 8.210 nan 0.000 0.466 172 I N 2.892 123.513 120.570 0.086 0.000 2.689 172 I HA 0.619 4.789 4.170 0.001 0.000 0.299 172 I C -0.520 175.585 176.117 -0.019 0.000 1.059 172 I CA -1.024 60.310 61.300 0.057 0.000 1.055 172 I CB 2.015 40.131 38.000 0.194 0.000 1.243 172 I HN 0.554 nan 8.210 nan 0.000 0.425 173 R N 4.716 125.136 120.500 -0.134 0.000 2.297 173 R HA 0.734 5.075 4.340 0.001 0.000 0.308 173 R C -1.348 174.865 176.300 -0.145 0.000 1.029 173 R CA -0.405 55.621 56.100 -0.122 0.000 0.929 173 R CB 1.042 31.246 30.300 -0.160 0.000 1.046 173 R HN 0.743 nan 8.270 nan 0.000 0.461 174 I N 2.546 123.073 120.570 -0.071 0.000 2.545 174 I HA 0.149 4.320 4.170 0.001 0.000 0.292 174 I C -0.748 175.340 176.117 -0.047 0.000 1.040 174 I CA -0.959 60.262 61.300 -0.131 0.000 1.068 174 I CB 2.076 39.900 38.000 -0.293 0.000 1.251 174 I HN 0.552 nan 8.210 nan 0.000 0.424 175 D N 4.006 124.382 120.400 -0.040 0.000 2.325 175 D HA 0.053 4.694 4.640 0.001 0.000 0.251 175 D C 1.203 177.341 176.300 -0.270 0.000 1.196 175 D CA -0.035 53.940 54.000 -0.042 0.000 0.866 175 D CB 1.393 42.225 40.800 0.053 0.000 1.101 175 D HN 0.716 nan 8.370 nan 0.000 0.476 176 T N 1.607 115.987 114.554 -0.291 0.000 3.023 176 T HA -0.083 4.267 4.350 0.001 0.000 0.266 176 T C 1.751 176.420 174.700 -0.051 0.000 1.093 176 T CA 0.370 62.339 62.100 -0.218 0.000 1.129 176 T CB 0.152 68.990 68.868 -0.050 0.000 0.899 176 T HN 0.367 nan 8.240 nan 0.000 0.491 177 R N 1.488 121.926 120.500 -0.105 0.000 2.073 177 R HA -0.084 4.256 4.340 0.001 0.000 0.229 177 R C 2.486 178.787 176.300 0.001 0.000 1.120 177 R CA 1.987 58.061 56.100 -0.044 0.000 0.967 177 R CB -0.580 29.673 30.300 -0.078 0.000 0.862 177 R HN 0.622 nan 8.270 nan 0.000 0.436 178 T N -3.964 110.577 114.554 -0.022 0.000 3.037 178 T HA 0.178 4.529 4.350 0.001 0.000 0.251 178 T C 1.280 175.997 174.700 0.028 0.000 1.079 178 T CA 0.592 62.697 62.100 0.010 0.000 1.067 178 T CB 0.507 69.379 68.868 0.007 0.000 0.948 178 T HN 0.412 nan 8.240 nan 0.000 0.496 179 G N 1.479 110.248 108.800 -0.052 0.000 2.153 179 G HA2 -0.233 3.727 3.960 0.001 0.000 0.252 179 G HA3 -0.233 3.727 3.960 0.001 0.000 0.252 179 G C -0.299 174.543 174.900 -0.096 0.000 0.994 179 G CA 0.226 45.259 45.100 -0.110 0.000 0.698 179 G HN 0.679 nan 8.290 nan 0.000 0.521 180 E N -0.895 119.259 120.200 -0.076 0.000 2.231 180 E HA 0.521 4.872 4.350 0.001 0.000 0.277 180 E C 0.224 176.843 176.600 0.032 0.000 0.999 180 E CA -1.026 55.382 56.400 0.014 0.000 0.827 180 E CB 1.294 31.019 29.700 0.042 0.000 1.101 180 E HN 0.363 nan 8.360 nan 0.000 0.393 184 R N 0.573 121.064 120.500 -0.014 0.000 2.441 184 R HA 0.683 5.023 4.340 0.001 0.000 0.284 184 R C -0.428 175.877 176.300 0.008 0.000 1.070 184 R CA 0.019 56.170 56.100 0.085 0.000 1.047 184 R CB 1.364 31.779 30.300 0.191 0.000 1.016 184 R HN 0.460 nan 8.270 nan 0.000 0.477 185 V N 0.000 119.921 119.914 0.012 0.000 2.409 185 V HA 0.000 4.121 4.120 0.001 0.000 0.244 185 V CA 0.000 62.303 62.300 0.005 0.000 1.235 185 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 185 V HN 0.000 nan 8.190 nan 0.000 0.556