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 2glm_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.916 176.870 0.077 0.000 1.165 8 L CA 0.000 54.913 54.840 0.122 0.000 0.813 8 L CB 0.000 42.111 42.059 0.087 0.000 0.961 9 Q N -0.064 119.758 119.800 0.037 0.000 2.222 9 Q HA 0.387 4.727 4.340 -0.000 0.000 0.211 9 Q C 0.428 176.381 176.000 -0.079 0.000 1.013 9 Q CA 0.964 56.663 55.803 -0.172 0.000 0.993 9 Q CB 1.753 30.163 28.738 -0.547 0.000 1.151 9 Q HN 0.224 nan 8.270 nan 0.000 0.544 10 S N -0.571 115.025 115.700 -0.174 0.000 2.687 10 S HA 0.198 4.668 4.470 -0.000 0.000 0.247 10 S C -0.690 173.876 174.600 -0.057 0.000 1.050 10 S CA -0.276 57.927 58.200 0.005 0.000 1.063 10 S CB 0.557 63.765 63.200 0.014 0.000 1.039 10 S HN 0.543 nan 8.310 nan 0.000 0.580 11 Q N 0.417 120.007 119.800 -0.351 0.000 2.309 11 Q HA 0.591 4.931 4.340 -0.000 0.000 0.270 11 Q C -1.963 173.713 176.000 -0.539 0.000 1.023 11 Q CA -0.486 55.138 55.803 -0.300 0.000 0.758 11 Q CB 0.943 29.564 28.738 -0.195 0.000 1.247 11 Q HN 0.183 nan 8.270 nan 0.000 0.455 12 F N 2.348 122.150 119.950 -0.246 0.000 2.576 12 F HA 0.600 5.127 4.527 0.000 0.000 0.313 12 F C -0.701 174.961 175.800 -0.231 0.000 1.078 12 F CA -0.687 57.268 58.000 -0.074 0.000 0.921 12 F CB 1.277 40.246 39.000 -0.052 0.000 1.232 12 F HN 0.396 nan 8.300 nan 0.000 0.459 13 F N 1.277 121.485 119.950 0.429 0.000 2.557 13 F HA 0.421 4.948 4.527 -0.000 0.000 0.336 13 F C 1.288 177.115 175.800 0.045 0.000 1.058 13 F CA -0.906 57.168 58.000 0.122 0.000 0.988 13 F CB 0.629 39.653 39.000 0.039 0.000 1.275 13 F HN 0.372 nan 8.300 nan 0.000 0.488 14 I N 1.276 121.939 120.570 0.156 0.000 2.290 14 I HA -0.306 3.864 4.170 -0.000 0.000 0.253 14 I C 1.767 177.927 176.117 0.072 0.000 1.112 14 I CA 1.820 63.163 61.300 0.072 0.000 1.377 14 I CB -0.500 37.526 38.000 0.043 0.000 1.060 14 I HN 0.646 nan 8.210 nan 0.000 0.428 15 E N -0.955 119.251 120.200 0.010 0.000 2.204 15 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 15 E C 1.959 178.568 176.600 0.014 0.000 0.989 15 E CA 1.230 57.592 56.400 -0.065 0.000 0.824 15 E CB -0.270 29.308 29.700 -0.204 0.000 0.756 15 E HN 0.625 nan 8.360 nan 0.000 0.477 16 H N -0.412 118.864 119.070 0.344 0.000 2.451 16 H HA 0.168 4.724 4.556 -0.000 0.000 0.294 16 H C 2.155 177.811 175.328 0.547 0.000 1.028 16 H CA 0.656 57.049 56.048 0.576 0.000 1.349 16 H CB -0.030 30.060 29.762 0.546 0.000 1.444 16 H HN 0.143 nan 8.280 nan 0.000 0.538 17 I N 1.031 121.844 120.570 0.405 0.000 2.208 17 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 17 I C 2.268 178.513 176.117 0.214 0.000 1.097 17 I CA 1.084 62.529 61.300 0.242 0.000 1.363 17 I CB -0.295 37.718 38.000 0.023 0.000 1.051 17 I HN 0.085 nan 8.210 nan 0.000 0.413 18 L N -0.049 121.272 121.223 0.163 0.000 2.191 18 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 18 L C 2.397 179.319 176.870 0.086 0.000 1.103 18 L CA 1.254 56.158 54.840 0.107 0.000 0.769 18 L CB -0.411 41.696 42.059 0.080 0.000 0.908 18 L HN 0.342 nan 8.230 nan 0.000 0.438 19 Q N -0.976 118.904 119.800 0.134 0.000 2.398 19 Q HA -0.025 4.315 4.340 -0.000 0.000 0.204 19 Q C 1.779 177.701 176.000 -0.131 0.000 0.932 19 Q CA 0.549 56.364 55.803 0.020 0.000 0.916 19 Q CB 0.501 29.284 28.738 0.075 0.000 1.024 19 Q HN 0.428 nan 8.270 nan 0.000 0.504 20 I N -0.093 120.446 120.570 -0.051 0.000 2.685 20 I HA 0.046 4.216 4.170 -0.000 0.000 0.251 20 I C 0.967 176.951 176.117 -0.222 0.000 1.102 20 I CA 0.647 61.797 61.300 -0.250 0.000 1.442 20 I CB -0.409 37.485 38.000 -0.176 0.000 1.194 20 I HN 0.089 nan 8.210 nan 0.000 0.448 21 L N 2.994 124.220 121.223 0.005 0.000 2.395 21 L HA 0.183 4.523 4.340 -0.000 0.000 0.269 21 L C -1.251 175.658 176.870 0.065 0.000 1.133 21 L CA -1.085 53.801 54.840 0.076 0.000 0.812 21 L CB 0.434 42.602 42.059 0.181 0.000 1.125 21 L HN 0.002 nan 8.230 nan 0.000 0.452 22 P HA 0.000 nan 4.420 nan 0.000 0.239 22 P C 0.073 177.348 177.300 -0.042 0.000 1.188 22 P CA 0.239 63.309 63.100 -0.050 0.000 0.794 22 P CB 0.188 31.806 31.700 -0.136 0.000 0.937 23 H N 0.856 119.914 119.070 -0.020 0.000 3.016 23 H HA 0.226 4.782 4.556 -0.000 0.000 0.345 23 H C 1.090 176.419 175.328 0.002 0.000 1.066 23 H CA 0.891 56.931 56.048 -0.012 0.000 1.390 23 H CB 0.261 30.015 29.762 -0.014 0.000 1.344 23 H HN -0.051 nan 8.280 nan 0.000 0.605 24 R N 0.741 121.305 120.500 0.106 0.000 2.846 24 R HA 0.181 4.521 4.340 -0.000 0.000 0.263 24 R C -1.008 175.357 176.300 0.108 0.000 1.080 24 R CA -1.278 54.883 56.100 0.101 0.000 0.961 24 R CB 0.694 31.038 30.300 0.074 0.000 1.231 24 R HN 0.651 nan 8.270 nan 0.000 0.465 25 Y N 3.895 124.207 120.300 0.020 0.000 2.712 25 Y HA 0.052 4.602 4.550 -0.000 0.000 0.333 25 Y C -1.189 174.711 175.900 -0.000 0.000 1.225 25 Y CA -0.258 57.849 58.100 0.011 0.000 1.499 25 Y CB 0.582 39.046 38.460 0.006 0.000 1.288 25 Y HN 0.263 nan 8.280 nan 0.000 0.575 26 P HA 0.176 nan 4.420 nan 0.000 0.239 26 P C -0.527 176.548 177.300 -0.374 0.000 1.880 26 P CA 0.041 62.555 63.100 -0.976 0.000 1.088 26 P CB 0.422 31.312 31.700 -1.350 0.000 1.721 27 M N -0.491 119.013 119.600 -0.159 0.000 2.289 27 M HA 0.189 4.669 4.480 -0.000 0.000 0.335 27 M C 0.145 176.465 176.300 0.033 0.000 0.961 27 M CA -0.486 54.782 55.300 -0.052 0.000 1.018 27 M CB 0.352 32.948 32.600 -0.007 0.000 1.678 27 M HN 0.030 nan 8.290 nan 0.000 0.589 28 L N 2.346 123.595 121.223 0.044 0.000 2.312 28 L HA 0.293 4.633 4.340 -0.000 0.000 0.287 28 L C -0.040 176.838 176.870 0.015 0.000 1.091 28 L CA 0.513 55.381 54.840 0.047 0.000 0.846 28 L CB -0.109 42.000 42.059 0.083 0.000 1.219 28 L HN 0.216 nan 8.230 nan 0.000 0.439 29 L N 6.007 127.218 121.223 -0.019 0.000 2.984 29 L HA 0.364 4.704 4.340 -0.000 0.000 0.246 29 L C -0.628 176.301 176.870 0.097 0.000 1.268 29 L CA -0.277 54.594 54.840 0.052 0.000 1.054 29 L CB 0.205 42.322 42.059 0.098 0.000 1.393 29 L HN 0.321 nan 8.230 nan 0.000 0.532 30 V N -0.821 119.106 119.914 0.022 0.000 2.488 30 V HA 0.226 4.346 4.120 -0.000 0.000 0.293 30 V C -0.019 176.010 176.094 -0.108 0.000 1.027 30 V CA -0.478 61.832 62.300 0.017 0.000 0.862 30 V CB 1.973 33.772 31.823 -0.040 0.000 1.008 30 V HN 0.130 nan 8.190 nan 0.000 0.428 31 D N 2.853 123.121 120.400 -0.219 0.000 2.216 31 D HA 0.116 4.756 4.640 -0.000 0.000 0.208 31 D C 0.899 176.970 176.300 -0.381 0.000 0.960 31 D CA 0.789 54.624 54.000 -0.276 0.000 0.861 31 D CB 0.800 41.413 40.800 -0.312 0.000 0.985 31 D HN 0.438 nan 8.370 nan 0.000 0.493 32 R N -0.281 119.851 120.500 -0.614 0.000 2.629 32 R HA 0.463 4.803 4.340 -0.000 0.000 0.266 32 R C -1.699 174.343 176.300 -0.430 0.000 1.051 32 R CA -0.521 55.245 56.100 -0.557 0.000 0.895 32 R CB 1.649 31.537 30.300 -0.687 0.000 1.246 32 R HN -0.178 nan 8.270 nan 0.000 0.459 33 I N 2.786 123.177 120.570 -0.297 0.000 2.355 33 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 33 I C 1.153 177.209 176.117 -0.102 0.000 0.999 33 I CA -0.430 60.769 61.300 -0.169 0.000 1.163 33 I CB 2.134 40.023 38.000 -0.185 0.000 1.316 33 I HN 0.810 nan 8.210 nan 0.000 0.454 34 T N 0.571 115.100 114.554 -0.042 0.000 3.044 34 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 34 T C 0.441 175.132 174.700 -0.014 0.000 1.081 34 T CA 0.091 62.169 62.100 -0.037 0.000 1.040 34 T CB 0.306 69.176 68.868 0.004 0.000 0.962 34 T HN 0.582 nan 8.240 nan 0.000 0.506 35 E N 0.146 120.357 120.200 0.017 0.000 2.335 35 E HA 0.531 4.881 4.350 -0.000 0.000 0.280 35 E C -2.342 174.317 176.600 0.098 0.000 0.918 35 E CA -0.857 55.569 56.400 0.045 0.000 0.765 35 E CB 2.072 31.788 29.700 0.025 0.000 1.218 35 E HN 0.072 nan 8.360 nan 0.000 0.425 36 L N 3.855 125.161 121.223 0.139 0.000 2.580 36 L HA 0.410 4.750 4.340 -0.000 0.000 0.266 36 L C -1.968 174.997 176.870 0.159 0.000 0.955 36 L CA -0.348 54.609 54.840 0.195 0.000 0.886 36 L CB 1.634 43.917 42.059 0.375 0.000 1.263 36 L HN 0.699 nan 8.230 nan 0.000 0.406 37 Q N 4.303 124.181 119.800 0.131 0.000 2.347 37 Q HA 0.734 5.074 4.340 -0.000 0.000 0.265 37 Q C -0.563 175.497 176.000 0.100 0.000 1.024 37 Q CA -0.178 55.688 55.803 0.104 0.000 0.731 37 Q CB 1.687 30.477 28.738 0.086 0.000 1.245 37 Q HN 0.781 nan 8.270 nan 0.000 0.472 38 A N 4.191 127.065 122.820 0.090 0.000 2.598 38 A HA 0.009 4.329 4.320 -0.000 0.000 0.239 38 A C 0.390 178.012 177.584 0.063 0.000 1.032 38 A CA 1.098 53.174 52.037 0.066 0.000 0.760 38 A CB -0.561 18.466 19.000 0.044 0.000 0.946 38 A HN 1.101 nan 8.150 nan 0.000 0.512 39 N N 0.066 118.812 118.700 0.076 0.000 2.809 39 N HA -0.278 4.462 4.740 -0.000 0.000 0.244 39 N C 0.922 176.487 175.510 0.092 0.000 1.018 39 N CA 2.002 55.077 53.050 0.042 0.000 0.917 39 N CB -0.640 37.791 38.487 -0.094 0.000 1.130 39 N HN 0.846 nan 8.380 nan 0.000 0.591 40 Q N -0.670 119.197 119.800 0.112 0.000 2.652 40 Q HA 0.202 4.542 4.340 -0.000 0.000 0.211 40 Q C 0.286 176.363 176.000 0.128 0.000 0.858 40 Q CA 0.702 56.572 55.803 0.113 0.000 0.895 40 Q CB 0.685 29.477 28.738 0.090 0.000 1.194 40 Q HN 0.461 nan 8.270 nan 0.000 0.645 41 K N -0.516 119.958 120.400 0.123 0.000 2.617 41 K HA 0.633 4.953 4.320 -0.000 0.000 0.293 41 K C -1.703 174.969 176.600 0.120 0.000 1.034 41 K CA -0.758 55.604 56.287 0.126 0.000 0.884 41 K CB 1.679 34.249 32.500 0.117 0.000 1.541 41 K HN 0.088 nan 8.250 nan 0.000 0.409 42 I N 1.060 121.696 120.570 0.110 0.000 2.722 42 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 42 I C -1.900 174.241 176.117 0.040 0.000 1.267 42 I CA -0.981 60.373 61.300 0.089 0.000 1.036 42 I CB 2.350 40.413 38.000 0.106 0.000 1.281 42 I HN 0.486 nan 8.210 nan 0.000 0.423 43 V N 7.049 126.954 119.914 -0.016 0.000 2.443 43 V HA 0.904 5.024 4.120 -0.000 0.000 0.293 43 V C -0.053 175.986 176.094 -0.091 0.000 1.021 43 V CA -0.089 62.118 62.300 -0.154 0.000 0.848 43 V CB 1.167 32.855 31.823 -0.225 0.000 0.998 43 V HN 0.874 nan 8.190 nan 0.000 0.424 44 A N 4.839 127.624 122.820 -0.058 0.000 2.504 44 A HA 1.092 5.412 4.320 -0.000 0.000 0.285 44 A C -1.489 176.097 177.584 0.004 0.000 1.261 44 A CA -0.593 51.437 52.037 -0.011 0.000 0.741 44 A CB 2.213 21.205 19.000 -0.014 0.000 1.327 44 A HN 1.425 nan 8.150 nan 0.000 0.441 45 Y N -1.558 118.616 120.300 -0.211 0.000 2.656 45 Y HA 0.788 5.338 4.550 -0.000 0.000 0.334 45 Y C -1.063 174.655 175.900 -0.304 0.000 1.179 45 Y CA -0.986 56.876 58.100 -0.397 0.000 1.050 45 Y CB 1.353 39.638 38.460 -0.292 0.000 1.308 45 Y HN 0.744 nan 8.280 nan 0.000 0.456 46 K N 2.463 122.709 120.400 -0.257 0.000 2.507 46 K HA 0.411 4.731 4.320 -0.000 0.000 0.251 46 K C -1.529 175.031 176.600 -0.067 0.000 0.943 46 K CA -0.747 55.435 56.287 -0.175 0.000 0.794 46 K CB 1.316 33.748 32.500 -0.113 0.000 1.188 46 K HN 0.877 nan 8.250 nan 0.000 0.428 47 N N 3.507 122.213 118.700 0.010 0.000 2.525 47 N HA 0.216 4.956 4.740 -0.000 0.000 0.271 47 N C -0.479 174.994 175.510 -0.062 0.000 1.194 47 N CA -0.046 53.017 53.050 0.023 0.000 0.964 47 N CB 0.665 39.200 38.487 0.079 0.000 1.126 47 N HN 0.443 nan 8.380 nan 0.000 0.452 48 I N 1.126 121.651 120.570 -0.074 0.000 2.355 48 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 48 I C 0.756 176.893 176.117 0.035 0.000 0.999 48 I CA -0.331 60.935 61.300 -0.056 0.000 1.163 48 I CB 0.680 38.604 38.000 -0.126 0.000 1.316 48 I HN 0.269 nan 8.210 nan 0.000 0.454 49 T N 4.350 118.974 114.554 0.116 0.000 2.907 49 T HA 0.376 4.726 4.350 -0.000 0.000 0.292 49 T C 0.615 175.377 174.700 0.104 0.000 1.043 49 T CA -0.380 61.777 62.100 0.095 0.000 1.003 49 T CB 1.073 70.005 68.868 0.106 0.000 1.084 49 T HN 0.356 nan 8.240 nan 0.000 0.483 50 F N 3.295 123.176 119.950 -0.115 0.000 2.365 50 F HA 0.155 4.682 4.527 -0.000 0.000 0.300 50 F C 1.784 177.636 175.800 0.087 0.000 1.090 50 F CA 1.155 59.054 58.000 -0.167 0.000 1.408 50 F CB -0.060 38.848 39.000 -0.153 0.000 1.060 50 F HN 0.668 nan 8.300 nan 0.000 0.534 51 N N 1.141 119.927 118.700 0.143 0.000 2.581 51 N HA -0.046 4.694 4.740 -0.000 0.000 0.230 51 N C -0.741 174.835 175.510 0.110 0.000 1.310 51 N CA 0.048 53.161 53.050 0.106 0.000 0.886 51 N CB -0.240 38.322 38.487 0.125 0.000 1.205 51 N HN 0.449 nan 8.380 nan 0.000 0.488 52 E N -0.454 119.829 120.200 0.138 0.000 2.212 52 E HA 0.036 4.386 4.350 -0.000 0.000 0.268 52 E C -0.134 176.493 176.600 0.045 0.000 0.902 52 E CA -0.715 55.780 56.400 0.158 0.000 0.779 52 E CB 1.722 31.564 29.700 0.237 0.000 1.172 52 E HN 0.086 nan 8.360 nan 0.000 0.409 53 D N 1.570 121.984 120.400 0.024 0.000 2.123 53 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 53 D C 1.838 178.054 176.300 -0.139 0.000 0.992 53 D CA 1.685 55.664 54.000 -0.034 0.000 0.833 53 D CB 0.094 40.891 40.800 -0.005 0.000 0.954 53 D HN 0.346 nan 8.370 nan 0.000 0.455 54 V N -0.843 118.915 119.914 -0.260 0.000 2.313 54 V HA -0.320 3.800 4.120 -0.000 0.000 0.253 54 V C 2.315 178.145 176.094 -0.439 0.000 1.070 54 V CA 1.860 63.898 62.300 -0.437 0.000 1.057 54 V CB -1.575 29.833 31.823 -0.692 0.000 0.653 54 V HN 0.118 nan 8.190 nan 0.000 0.450 55 F N 1.123 120.970 119.950 -0.172 0.000 2.333 55 F HA -0.040 4.487 4.527 0.000 0.000 0.300 55 F C 2.508 178.215 175.800 -0.155 0.000 1.083 55 F CA 1.385 59.279 58.000 -0.177 0.000 1.395 55 F CB -0.705 38.109 39.000 -0.310 0.000 1.056 55 F HN 0.175 nan 8.300 nan 0.000 0.529 56 N N 0.247 118.929 118.700 -0.030 0.000 2.149 56 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 56 N C 1.914 177.440 175.510 0.027 0.000 1.019 56 N CA 1.562 54.612 53.050 -0.001 0.000 0.857 56 N CB -0.469 38.008 38.487 -0.017 0.000 0.997 56 N HN 0.349 nan 8.380 nan 0.000 0.426 57 G N -2.173 106.614 108.800 -0.021 0.000 3.735 57 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.283 57 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.283 57 G C -0.158 174.676 174.900 -0.111 0.000 1.007 57 G CA -0.101 44.989 45.100 -0.016 0.000 0.821 57 G HN 0.286 nan 8.290 nan 0.000 0.505 58 H N -0.206 118.670 119.070 -0.323 0.000 2.600 58 H HA 0.426 4.982 4.556 -0.000 0.000 0.224 58 H C -1.597 173.476 175.328 -0.424 0.000 1.413 58 H CA -0.503 55.023 56.048 -0.871 0.000 1.401 58 H CB -0.158 29.086 29.762 -0.862 0.000 1.772 58 H HN 0.060 nan 8.280 nan 0.000 0.528 59 F N 0.989 121.019 119.950 0.132 0.000 2.620 59 F HA 0.444 4.971 4.527 -0.000 0.000 0.320 59 F C -2.096 173.763 175.800 0.098 0.000 1.069 59 F CA -2.514 55.500 58.000 0.024 0.000 0.953 59 F CB 1.236 40.183 39.000 -0.088 0.000 1.322 59 F HN 0.190 nan 8.300 nan 0.000 0.479 60 P HA 0.104 nan 4.420 nan 0.000 0.264 60 P C -0.487 176.924 177.300 0.184 0.000 1.193 60 P CA 0.592 63.813 63.100 0.201 0.000 0.763 60 P CB 0.218 32.005 31.700 0.144 0.000 0.810 61 N N 1.389 120.198 118.700 0.182 0.000 2.776 61 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 61 N C -0.135 175.454 175.510 0.131 0.000 1.112 61 N CA 1.127 54.254 53.050 0.128 0.000 0.733 61 N CB -1.069 37.465 38.487 0.079 0.000 1.097 61 N HN 0.427 nan 8.380 nan 0.000 0.558 62 K N -1.052 119.468 120.400 0.201 0.000 3.118 62 K HA 0.119 4.439 4.320 -0.000 0.000 0.199 62 K C -2.970 173.817 176.600 0.312 0.000 1.379 62 K CA -0.655 55.755 56.287 0.204 0.000 0.742 62 K CB 0.734 33.331 32.500 0.163 0.000 1.201 62 K HN -0.042 nan 8.250 nan 0.000 0.499 63 P HA 0.166 nan 4.420 nan 0.000 0.262 63 P C -0.249 177.316 177.300 0.441 0.000 1.199 63 P CA 0.110 63.449 63.100 0.399 0.000 0.763 63 P CB 0.531 32.269 31.700 0.065 0.000 0.790 64 I N 4.353 125.325 120.570 0.669 0.000 2.512 64 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 64 I C 0.068 176.512 176.117 0.545 0.000 1.069 64 I CA -1.097 60.542 61.300 0.566 0.000 1.056 64 I CB 1.651 39.920 38.000 0.450 0.000 1.229 64 I HN 0.167 nan 8.210 nan 0.000 0.429 65 F N 8.877 129.043 119.950 0.360 0.000 2.541 65 F HA 0.275 4.802 4.527 0.000 0.000 0.378 65 F C -1.904 173.788 175.800 -0.179 0.000 1.068 65 F CA -1.754 56.249 58.000 0.006 0.000 1.199 65 F CB 0.445 39.522 39.000 0.128 0.000 1.091 65 F HN 0.232 nan 8.300 nan 0.000 0.555 66 P HA 0.012 nan 4.420 nan 0.000 0.261 66 P C 0.679 177.643 177.300 -0.560 0.000 1.183 66 P CA 0.617 63.193 63.100 -0.873 0.000 0.761 66 P CB 0.730 31.766 31.700 -1.106 0.000 0.785 67 G N 2.963 111.437 108.800 -0.543 0.000 2.440 67 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 67 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 67 G C 1.339 176.160 174.900 -0.132 0.000 1.154 67 G CA 1.112 45.773 45.100 -0.732 0.000 0.767 67 G HN 0.488 nan 8.290 nan 0.000 0.552 68 V N -0.865 118.965 119.914 -0.140 0.000 2.594 68 V HA 0.003 4.123 4.120 -0.000 0.000 0.253 68 V C 2.616 178.647 176.094 -0.106 0.000 1.069 68 V CA 1.347 63.630 62.300 -0.027 0.000 1.082 68 V CB -0.516 31.257 31.823 -0.084 0.000 0.680 68 V HN 0.339 nan 8.190 nan 0.000 0.469 69 L N -0.608 120.468 121.223 -0.244 0.000 2.240 69 L HA 0.056 4.396 4.340 -0.000 0.000 0.211 69 L C 2.575 179.480 176.870 0.059 0.000 1.106 69 L CA 1.278 55.972 54.840 -0.243 0.000 0.793 69 L CB -0.372 41.270 42.059 -0.694 0.000 0.927 69 L HN 0.282 nan 8.230 nan 0.000 0.446 70 I N -0.732 119.942 120.570 0.173 0.000 2.252 70 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 70 I C 2.429 178.643 176.117 0.162 0.000 1.102 70 I CA 0.907 62.425 61.300 0.362 0.000 1.385 70 I CB -0.240 38.001 38.000 0.400 0.000 1.064 70 I HN 0.008 nan 8.210 nan 0.000 0.414 71 V N 0.742 120.717 119.914 0.102 0.000 2.343 71 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 71 V C 2.535 178.513 176.094 -0.193 0.000 1.051 71 V CA 2.064 64.346 62.300 -0.030 0.000 1.036 71 V CB -0.679 31.143 31.823 -0.002 0.000 0.654 71 V HN 0.409 nan 8.190 nan 0.000 0.451 72 E N 1.392 121.488 120.200 -0.173 0.000 2.085 72 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 72 E C 2.219 178.624 176.600 -0.325 0.000 0.994 72 E CA 1.803 58.057 56.400 -0.243 0.000 0.801 72 E CB -0.949 28.652 29.700 -0.164 0.000 0.743 72 E HN 0.454 nan 8.360 nan 0.000 0.453 73 G N 0.186 108.801 108.800 -0.309 0.000 2.422 73 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 73 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 73 G C 1.670 175.872 174.900 -1.163 0.000 1.146 73 G CA 1.131 45.846 45.100 -0.641 0.000 0.769 73 G HN 0.283 nan 8.290 nan 0.000 0.547 74 M N 0.678 119.749 119.600 -0.882 0.000 2.132 74 M HA 0.033 4.513 4.480 -0.000 0.000 0.263 74 M C 3.043 179.110 176.300 -0.388 0.000 1.065 74 M CA 1.316 56.266 55.300 -0.582 0.000 1.122 74 M CB -0.164 32.294 32.600 -0.236 0.000 1.365 74 M HN 0.313 nan 8.290 nan 0.000 0.411 75 A N 0.072 122.611 122.820 -0.468 0.000 1.933 75 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 75 A C 1.981 179.440 177.584 -0.209 0.000 1.175 75 A CA 1.513 53.187 52.037 -0.606 0.000 0.628 75 A CB -0.660 17.580 19.000 -1.266 0.000 0.814 75 A HN 0.572 nan 8.150 nan 0.000 0.444 76 Q N -0.343 119.288 119.800 -0.282 0.000 2.119 76 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 76 Q C 2.406 178.357 176.000 -0.080 0.000 0.972 76 Q CA 1.649 57.324 55.803 -0.213 0.000 0.847 76 Q CB -0.205 28.297 28.738 -0.395 0.000 0.903 76 Q HN 0.642 nan 8.270 nan 0.000 0.433 77 S N 0.476 116.095 115.700 -0.135 0.000 2.368 77 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 77 S C 1.971 176.616 174.600 0.075 0.000 1.029 77 S CA 1.077 59.257 58.200 -0.034 0.000 0.988 77 S CB -0.519 62.650 63.200 -0.051 0.000 0.838 77 S HN 0.627 nan 8.310 nan 0.000 0.462 78 G N 1.358 110.208 108.800 0.083 0.000 2.418 78 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 78 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 78 G C 1.454 176.444 174.900 0.149 0.000 1.158 78 G CA 0.955 46.156 45.100 0.168 0.000 0.771 78 G HN 0.556 nan 8.290 nan 0.000 0.545 79 G N 0.369 109.288 108.800 0.200 0.000 2.446 79 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 79 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 79 G C 1.644 176.583 174.900 0.065 0.000 1.168 79 G CA 0.899 46.073 45.100 0.124 0.000 0.771 79 G HN 0.377 nan 8.290 nan 0.000 0.551 80 F N 0.634 120.560 119.950 -0.040 0.000 2.171 80 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 80 F C 2.299 178.062 175.800 -0.062 0.000 1.090 80 F CA 1.279 59.246 58.000 -0.054 0.000 1.293 80 F CB -0.082 38.857 39.000 -0.102 0.000 1.013 80 F HN 0.133 nan 8.300 nan 0.000 0.486 81 L N 0.811 122.130 121.223 0.159 0.000 1.994 81 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 81 L C 2.512 179.217 176.870 -0.275 0.000 1.071 81 L CA 2.167 57.026 54.840 0.031 0.000 0.745 81 L CB -1.475 40.630 42.059 0.077 0.000 0.892 81 L HN 0.136 nan 8.230 nan 0.000 0.431 82 A N -0.848 121.680 122.820 -0.486 0.000 1.865 82 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 82 A C 2.308 179.356 177.584 -0.894 0.000 1.191 82 A CA 2.127 53.378 52.037 -1.310 0.000 0.623 82 A CB -1.324 16.927 19.000 -1.248 0.000 0.826 82 A HN 0.569 nan 8.150 nan 0.000 0.444 83 F N 1.884 121.534 119.950 -0.499 0.000 2.051 83 F HA -0.214 4.313 4.527 -0.000 0.000 0.296 83 F C 2.811 178.525 175.800 -0.144 0.000 1.122 83 F CA 2.734 60.617 58.000 -0.196 0.000 1.201 83 F CB -0.769 38.105 39.000 -0.209 0.000 0.978 83 F HN 0.344 nan 8.300 nan 0.000 0.472 84 T N -2.616 111.797 114.554 -0.236 0.000 2.833 84 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 84 T C 2.160 176.736 174.700 -0.208 0.000 1.054 84 T CA 1.438 63.396 62.100 -0.236 0.000 1.135 84 T CB -0.963 67.772 68.868 -0.221 0.000 0.869 84 T HN 0.257 nan 8.240 nan 0.000 0.466 85 S N 1.338 116.894 115.700 -0.240 0.000 2.400 85 S HA 0.093 4.563 4.470 -0.000 0.000 0.232 85 S C 1.829 176.312 174.600 -0.195 0.000 1.025 85 S CA 1.059 59.167 58.200 -0.153 0.000 0.993 85 S CB -0.398 62.742 63.200 -0.100 0.000 0.808 85 S HN 0.480 nan 8.310 nan 0.000 0.478 86 L N -1.630 119.371 121.223 -0.370 0.000 2.354 86 L HA 0.168 4.508 4.340 -0.000 0.000 0.212 86 L C 1.654 178.042 176.870 -0.803 0.000 1.091 86 L CA 0.454 54.918 54.840 -0.627 0.000 0.828 86 L CB -0.007 41.460 42.059 -0.986 0.000 0.973 86 L HN 0.417 nan 8.230 nan 0.000 0.461 87 W N -0.281 120.714 121.300 -0.509 0.000 2.592 87 W HA 0.390 5.050 4.660 -0.000 0.000 0.306 87 W C 1.051 177.396 176.519 -0.289 0.000 0.991 87 W CA 0.613 57.687 57.345 -0.451 0.000 1.430 87 W CB 0.259 29.276 29.460 -0.737 0.000 1.017 87 W HN 0.168 nan 8.180 nan 0.000 0.557 88 G N 1.992 110.747 108.800 -0.075 0.000 2.593 88 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.237 88 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.237 88 G C -0.946 174.056 174.900 0.170 0.000 1.312 88 G CA -0.339 44.803 45.100 0.070 0.000 0.896 88 G HN 0.043 nan 8.290 nan 0.000 0.574 89 F N 2.980 123.009 119.950 0.132 0.000 2.515 89 F HA 0.517 5.044 4.527 0.000 0.000 0.353 89 F C 0.246 176.156 175.800 0.184 0.000 1.213 89 F CA -0.390 57.719 58.000 0.182 0.000 1.194 89 F CB 0.430 39.591 39.000 0.269 0.000 1.488 89 F HN 0.360 nan 8.300 nan 0.000 0.619 90 D N 7.602 127.994 120.400 -0.013 0.000 2.408 90 D HA 0.267 4.907 4.640 -0.000 0.000 0.261 90 D C -2.109 174.113 176.300 -0.130 0.000 1.190 90 D CA -2.071 51.919 54.000 -0.017 0.000 0.910 90 D CB 1.765 42.620 40.800 0.091 0.000 1.097 90 D HN 0.189 nan 8.370 nan 0.000 0.522 91 P HA -0.159 nan 4.420 nan 0.000 0.216 91 P C 1.001 178.188 177.300 -0.188 0.000 1.153 91 P CA 1.098 64.029 63.100 -0.282 0.000 0.858 91 P CB 0.672 32.247 31.700 -0.209 0.000 0.789 92 E N -0.497 119.631 120.200 -0.121 0.000 2.013 92 E HA -0.176 4.174 4.350 -0.000 0.000 0.202 92 E C 2.002 178.514 176.600 -0.146 0.000 1.018 92 E CA 1.268 57.605 56.400 -0.106 0.000 0.834 92 E CB -1.176 28.483 29.700 -0.068 0.000 0.770 92 E HN 0.192 nan 8.360 nan 0.000 0.459 93 I N 0.499 120.980 120.570 -0.148 0.000 2.208 93 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 93 I C 2.318 178.274 176.117 -0.268 0.000 1.097 93 I CA 1.078 62.234 61.300 -0.240 0.000 1.363 93 I CB -0.512 37.227 38.000 -0.435 0.000 1.051 93 I HN 0.106 nan 8.210 nan 0.000 0.413 94 A N 1.902 124.540 122.820 -0.303 0.000 1.927 94 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 94 A C 2.187 179.448 177.584 -0.539 0.000 1.185 94 A CA 2.327 53.825 52.037 -0.900 0.000 0.639 94 A CB -0.703 17.709 19.000 -0.980 0.000 0.820 94 A HN 0.619 nan 8.150 nan 0.000 0.451 95 K N -0.064 120.136 120.400 -0.334 0.000 2.476 95 K HA 0.025 4.345 4.320 -0.000 0.000 0.196 95 K C 0.707 177.194 176.600 -0.188 0.000 1.025 95 K CA 1.192 57.339 56.287 -0.233 0.000 1.138 95 K CB -0.348 32.051 32.500 -0.170 0.000 0.860 95 K HN 0.457 nan 8.250 nan 0.000 0.515 96 T N -2.455 111.972 114.554 -0.211 0.000 3.043 96 T HA 0.251 4.601 4.350 -0.000 0.000 0.272 96 T C 0.070 174.671 174.700 -0.165 0.000 0.990 96 T CA -0.615 61.387 62.100 -0.164 0.000 0.897 96 T CB 0.220 68.995 68.868 -0.154 0.000 1.111 96 T HN 0.031 nan 8.240 nan 0.000 0.529 97 K N 0.593 120.869 120.400 -0.206 0.000 2.395 97 K HA 0.758 5.078 4.320 -0.000 0.000 0.247 97 K C -1.741 174.775 176.600 -0.141 0.000 0.973 97 K CA -1.057 55.135 56.287 -0.158 0.000 0.828 97 K CB 2.702 35.102 32.500 -0.166 0.000 1.272 97 K HN 0.142 nan 8.250 nan 0.000 0.439 98 I N 0.187 120.719 120.570 -0.063 0.000 2.656 98 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 98 I C -1.626 174.515 176.117 0.039 0.000 1.144 98 I CA -0.773 60.512 61.300 -0.025 0.000 1.038 98 I CB 2.227 40.222 38.000 -0.009 0.000 1.244 98 I HN 0.311 nan 8.210 nan 0.000 0.420 99 V N 8.258 128.215 119.914 0.072 0.000 2.318 99 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 99 V C -0.892 175.291 176.094 0.148 0.000 1.030 99 V CA -0.427 61.913 62.300 0.066 0.000 0.844 99 V CB 0.494 32.347 31.823 0.050 0.000 1.015 99 V HN 0.630 nan 8.190 nan 0.000 0.460 100 Y N 5.339 125.607 120.300 -0.054 0.000 2.360 100 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 100 Y C -0.556 175.274 175.900 -0.117 0.000 1.039 100 Y CA -1.184 56.925 58.100 0.016 0.000 1.109 100 Y CB 1.345 39.812 38.460 0.012 0.000 1.201 100 Y HN 0.516 nan 8.280 nan 0.000 0.458 101 F N 6.627 126.544 119.950 -0.056 0.000 2.411 101 F HA 0.260 4.787 4.527 -0.000 0.000 0.350 101 F C 0.957 176.772 175.800 0.025 0.000 1.114 101 F CA -0.136 57.863 58.000 -0.002 0.000 1.135 101 F CB 1.380 40.345 39.000 -0.059 0.000 1.120 101 F HN 0.614 nan 8.300 nan 0.000 0.495 102 M N 0.846 120.561 119.600 0.191 0.000 2.299 102 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 102 M C 0.479 176.871 176.300 0.153 0.000 1.095 102 M CA 0.827 56.240 55.300 0.188 0.000 1.165 102 M CB 0.114 32.798 32.600 0.140 0.000 1.349 102 M HN 0.658 nan 8.290 nan 0.000 0.446 103 T N -1.487 113.168 114.554 0.168 0.000 2.864 103 T HA 0.740 5.090 4.350 -0.000 0.000 0.299 103 T C -0.814 173.974 174.700 0.146 0.000 1.166 103 T CA -0.893 61.284 62.100 0.129 0.000 1.007 103 T CB 2.226 71.151 68.868 0.095 0.000 1.219 103 T HN 0.077 nan 8.240 nan 0.000 0.506 104 I N 1.163 121.783 120.570 0.083 0.000 2.607 104 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 104 I C -1.127 175.004 176.117 0.024 0.000 1.129 104 I CA -0.768 60.562 61.300 0.049 0.000 1.042 104 I CB 2.245 40.246 38.000 0.003 0.000 1.242 104 I HN 0.739 nan 8.210 nan 0.000 0.421 105 D N 4.484 124.892 120.400 0.013 0.000 2.610 105 D HA 0.276 4.916 4.640 -0.000 0.000 0.271 105 D C -0.759 175.526 176.300 -0.026 0.000 1.174 105 D CA -0.726 53.273 54.000 -0.002 0.000 0.949 105 D CB 2.003 42.811 40.800 0.013 0.000 1.430 105 D HN 0.386 nan 8.370 nan 0.000 0.467 106 K N 0.044 120.424 120.400 -0.032 0.000 3.356 106 K HA -0.148 4.172 4.320 -0.000 0.000 0.270 106 K C -0.547 175.997 176.600 -0.093 0.000 0.901 106 K CA 0.079 56.336 56.287 -0.049 0.000 0.688 106 K CB -1.236 31.248 32.500 -0.026 0.000 1.460 106 K HN 0.135 nan 8.250 nan 0.000 0.458 107 V N 1.352 121.179 119.914 -0.146 0.000 2.406 107 V HA 0.195 4.315 4.120 -0.000 0.000 0.272 107 V C 0.385 176.251 176.094 -0.381 0.000 1.043 107 V CA -0.209 61.923 62.300 -0.281 0.000 0.915 107 V CB 1.328 32.952 31.823 -0.332 0.000 0.988 107 V HN 0.261 nan 8.190 nan 0.000 0.466 108 K N 5.252 125.417 120.400 -0.392 0.000 2.426 108 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 108 K C -1.529 174.883 176.600 -0.315 0.000 0.936 108 K CA -0.558 55.546 56.287 -0.305 0.000 0.801 108 K CB 1.298 33.728 32.500 -0.118 0.000 1.139 108 K HN 0.481 nan 8.250 nan 0.000 0.424 109 F N 4.334 124.311 119.950 0.045 0.000 2.371 109 F HA 0.386 4.913 4.527 -0.000 0.000 0.363 109 F C 1.413 177.245 175.800 0.053 0.000 1.122 109 F CA -0.637 57.397 58.000 0.057 0.000 1.129 109 F CB 1.302 40.341 39.000 0.065 0.000 1.173 109 F HN 0.495 nan 8.300 nan 0.000 0.489 110 R N 2.688 123.317 120.500 0.216 0.000 2.146 110 R HA 0.359 4.699 4.340 -0.000 0.000 0.206 110 R C -0.072 176.305 176.300 0.129 0.000 1.049 110 R CA 0.650 56.832 56.100 0.136 0.000 1.029 110 R CB 0.533 30.887 30.300 0.089 0.000 0.949 110 R HN 0.474 nan 8.270 nan 0.000 0.471 111 I N 2.261 122.918 120.570 0.145 0.000 2.619 111 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 111 I C -2.434 173.761 176.117 0.129 0.000 1.100 111 I CA -2.639 58.730 61.300 0.116 0.000 1.043 111 I CB 2.641 40.694 38.000 0.088 0.000 1.239 111 I HN -0.123 nan 8.210 nan 0.000 0.420 112 P HA 0.133 nan 4.420 nan 0.000 0.271 112 P C -0.710 176.673 177.300 0.139 0.000 1.216 112 P CA -0.111 63.065 63.100 0.127 0.000 0.776 112 P CB 1.320 33.094 31.700 0.123 0.000 0.881 113 V N 3.254 123.277 119.914 0.182 0.000 2.472 113 V HA 0.503 4.623 4.120 -0.000 0.000 0.290 113 V C 0.854 177.095 176.094 0.244 0.000 1.037 113 V CA 0.032 62.447 62.300 0.192 0.000 0.908 113 V CB 1.412 33.375 31.823 0.234 0.000 0.985 113 V HN 0.909 nan 8.190 nan 0.000 0.454 114 T N 3.000 117.650 114.554 0.159 0.000 2.865 114 T HA 0.612 4.962 4.350 -0.000 0.000 0.294 114 T C -3.158 171.552 174.700 0.017 0.000 1.119 114 T CA -2.492 59.682 62.100 0.123 0.000 1.007 114 T CB 2.091 71.004 68.868 0.075 0.000 1.225 114 T HN 0.321 nan 8.240 nan 0.000 0.515 115 P HA 0.334 nan 4.420 nan 0.000 0.262 115 P C 1.087 178.355 177.300 -0.052 0.000 1.182 115 P CA 1.577 64.596 63.100 -0.135 0.000 0.761 115 P CB 0.229 31.816 31.700 -0.188 0.000 0.795 116 G N 1.958 110.740 108.800 -0.031 0.000 2.238 116 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 116 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 116 G C -0.051 174.832 174.900 -0.029 0.000 0.996 116 G CA -0.398 44.687 45.100 -0.025 0.000 0.632 116 G HN 0.488 nan 8.290 nan 0.000 0.503 117 D N 0.270 120.652 120.400 -0.030 0.000 2.341 117 D HA 0.509 5.149 4.640 -0.000 0.000 0.245 117 D C 0.650 176.910 176.300 -0.066 0.000 1.106 117 D CA -0.073 53.902 54.000 -0.042 0.000 0.905 117 D CB 0.939 41.722 40.800 -0.028 0.000 1.202 117 D HN 0.390 nan 8.370 nan 0.000 0.426 118 R N 2.251 122.701 120.500 -0.083 0.000 2.272 118 R HA 0.279 4.619 4.340 -0.000 0.000 0.323 118 R C -1.022 175.201 176.300 -0.128 0.000 1.002 118 R CA -0.789 55.246 56.100 -0.108 0.000 0.900 118 R CB 0.103 30.290 30.300 -0.187 0.000 1.151 118 R HN 0.199 nan 8.270 nan 0.000 0.507 119 L N 4.223 125.346 121.223 -0.166 0.000 2.385 119 L HA 0.201 4.541 4.340 -0.000 0.000 0.285 119 L C -0.202 176.427 176.870 -0.402 0.000 1.125 119 L CA 0.422 55.112 54.840 -0.250 0.000 0.890 119 L CB 0.640 42.507 42.059 -0.320 0.000 1.251 119 L HN 0.589 nan 8.230 nan 0.000 0.445 120 E N 4.131 124.200 120.200 -0.218 0.000 2.229 120 E HA 0.155 4.505 4.350 -0.000 0.000 0.283 120 E C -1.321 175.220 176.600 -0.100 0.000 1.030 120 E CA -0.427 55.868 56.400 -0.175 0.000 0.836 120 E CB 0.489 30.184 29.700 -0.008 0.000 1.068 120 E HN 0.557 nan 8.360 nan 0.000 0.401 121 Y N 3.411 123.727 120.300 0.027 0.000 2.326 121 Y HA 0.238 4.788 4.550 -0.000 0.000 0.337 121 Y C 0.176 176.037 175.900 -0.065 0.000 1.023 121 Y CA -0.850 57.274 58.100 0.039 0.000 1.143 121 Y CB 1.044 39.504 38.460 -0.000 0.000 1.183 121 Y HN 0.439 nan 8.280 nan 0.000 0.485 122 H N 5.159 124.348 119.070 0.198 0.000 2.762 122 H HA 0.328 4.884 4.556 -0.000 0.000 0.310 122 H C -1.123 174.276 175.328 0.118 0.000 1.004 122 H CA -0.655 55.471 56.048 0.130 0.000 1.267 122 H CB 1.374 31.191 29.762 0.092 0.000 1.437 122 H HN 0.379 nan 8.280 nan 0.000 0.498 123 L N 3.435 124.770 121.223 0.187 0.000 2.362 123 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 123 L C 0.326 177.287 176.870 0.152 0.000 0.998 123 L CA -0.571 54.363 54.840 0.157 0.000 0.820 123 L CB 2.048 44.188 42.059 0.134 0.000 1.270 123 L HN 0.576 nan 8.230 nan 0.000 0.415 124 E N 2.068 122.356 120.200 0.146 0.000 2.221 124 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 124 E C -0.854 175.840 176.600 0.156 0.000 0.933 124 E CA -0.879 55.605 56.400 0.139 0.000 0.809 124 E CB 3.198 32.968 29.700 0.116 0.000 1.190 124 E HN 0.157 nan 8.360 nan 0.000 0.406 125 V N 3.638 123.653 119.914 0.168 0.000 2.389 125 V HA 0.036 4.156 4.120 -0.000 0.000 0.264 125 V C 1.416 177.593 176.094 0.138 0.000 1.049 125 V CA 0.185 62.604 62.300 0.198 0.000 0.932 125 V CB 0.097 32.060 31.823 0.235 0.000 1.011 125 V HN 0.601 nan 8.190 nan 0.000 0.475 126 L N 3.633 124.928 121.223 0.121 0.000 2.270 126 L HA 0.233 4.573 4.340 -0.000 0.000 0.210 126 L C 0.989 177.881 176.870 0.036 0.000 1.104 126 L CA 0.901 55.785 54.840 0.074 0.000 0.804 126 L CB 0.006 42.106 42.059 0.070 0.000 0.937 126 L HN 0.617 nan 8.230 nan 0.000 0.450 127 K N -0.326 120.089 120.400 0.024 0.000 2.600 127 K HA 0.267 4.587 4.320 -0.000 0.000 0.262 127 K C -1.679 174.820 176.600 -0.169 0.000 0.935 127 K CA -0.617 55.626 56.287 -0.074 0.000 0.866 127 K CB 1.135 33.590 32.500 -0.075 0.000 1.354 127 K HN 0.155 nan 8.250 nan 0.000 0.419 128 H N 1.086 119.890 119.070 -0.443 0.000 2.947 128 H HA 0.533 5.089 4.556 -0.000 0.000 0.354 128 H C -1.754 173.213 175.328 -0.602 0.000 1.085 128 H CA -0.894 54.639 56.048 -0.858 0.000 1.253 128 H CB 1.969 30.701 29.762 -1.717 0.000 1.757 128 H HN 0.472 nan 8.280 nan 0.000 0.523 129 K N 4.064 124.136 120.400 -0.548 0.000 2.740 129 K HA 0.438 4.758 4.320 -0.000 0.000 0.246 129 K C 0.381 176.863 176.600 -0.196 0.000 1.021 129 K CA 0.274 56.350 56.287 -0.352 0.000 1.021 129 K CB 0.679 33.025 32.500 -0.257 0.000 1.233 129 K HN 1.168 nan 8.250 nan 0.000 0.497 130 G N 3.496 112.229 108.800 -0.111 0.000 2.536 130 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 130 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 130 G C 0.564 175.560 174.900 0.159 0.000 1.152 130 G CA 0.334 45.439 45.100 0.008 0.000 0.970 130 G HN 0.494 nan 8.290 nan 0.000 0.549 131 M N 0.673 120.379 119.600 0.178 0.000 2.561 131 M HA 0.325 4.805 4.480 -0.000 0.000 0.238 131 M C 0.805 177.321 176.300 0.360 0.000 1.131 131 M CA 0.609 56.096 55.300 0.312 0.000 1.046 131 M CB -0.336 32.391 32.600 0.212 0.000 1.532 131 M HN 0.305 nan 8.290 nan 0.000 0.497 132 I N 0.074 120.750 120.570 0.176 0.000 2.315 132 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 132 I C -1.151 174.968 176.117 0.003 0.000 1.006 132 I CA -0.404 60.968 61.300 0.120 0.000 1.265 132 I CB 0.249 38.254 38.000 0.007 0.000 1.387 132 I HN 0.176 nan 8.210 nan 0.000 0.475 133 W N 5.167 126.470 121.300 0.004 0.000 2.600 133 W HA 0.530 5.190 4.660 -0.000 0.000 0.325 133 W C -0.312 176.227 176.519 0.034 0.000 1.034 133 W CA -0.493 56.873 57.345 0.035 0.000 1.226 133 W CB 1.229 30.705 29.460 0.026 0.000 1.379 133 W HN 0.363 nan 8.180 nan 0.000 0.466 134 Q N 2.808 122.720 119.800 0.188 0.000 2.341 134 Q HA 0.594 4.934 4.340 -0.000 0.000 0.268 134 Q C -0.342 175.774 176.000 0.194 0.000 1.013 134 Q CA -0.832 55.067 55.803 0.160 0.000 0.798 134 Q CB 2.233 31.017 28.738 0.078 0.000 1.253 134 Q HN 0.427 nan 8.270 nan 0.000 0.457 135 V N -1.085 118.962 119.914 0.222 0.000 3.126 135 V HA 1.061 5.181 4.120 -0.000 0.000 0.314 135 V C -0.277 175.911 176.094 0.157 0.000 1.138 135 V CA -0.690 61.733 62.300 0.205 0.000 1.034 135 V CB 2.010 33.981 31.823 0.246 0.000 1.075 135 V HN 0.725 nan 8.190 nan 0.000 0.442 136 G N -1.235 107.644 108.800 0.131 0.000 2.677 136 G HA2 0.926 4.886 3.960 -0.000 0.000 0.291 136 G HA3 0.926 4.886 3.960 -0.000 0.000 0.291 136 G C -0.449 174.512 174.900 0.101 0.000 1.435 136 G CA 0.089 45.248 45.100 0.099 0.000 0.826 136 G HN 1.946 nan 8.290 nan 0.000 0.491 137 G N -1.260 107.591 108.800 0.086 0.000 2.399 137 G HA2 0.768 4.728 3.960 -0.000 0.000 0.256 137 G HA3 0.768 4.728 3.960 -0.000 0.000 0.256 137 G C -0.425 174.530 174.900 0.093 0.000 1.236 137 G CA 1.116 46.279 45.100 0.104 0.000 0.914 137 G HN 1.914 nan 8.290 nan 0.000 0.482 138 T N -2.554 112.079 114.554 0.133 0.000 2.838 138 T HA 0.866 5.216 4.350 -0.000 0.000 0.292 138 T C -0.493 174.339 174.700 0.219 0.000 1.113 138 T CA 0.183 62.355 62.100 0.121 0.000 1.008 138 T CB 1.692 70.586 68.868 0.045 0.000 1.259 138 T HN 2.169 nan 8.240 nan 0.000 0.520 139 A N 0.966 123.910 122.820 0.207 0.000 2.303 139 A HA 0.726 5.046 4.320 -0.000 0.000 0.320 139 A C -0.369 177.312 177.584 0.163 0.000 1.192 139 A CA -0.726 51.468 52.037 0.261 0.000 0.821 139 A CB 0.872 20.047 19.000 0.291 0.000 1.188 139 A HN 0.780 nan 8.150 nan 0.000 0.492 140 Q N 0.582 120.475 119.800 0.155 0.000 2.387 140 Q HA 0.691 5.031 4.340 -0.000 0.000 0.273 140 Q C -1.410 174.613 176.000 0.039 0.000 1.089 140 Q CA -0.891 54.957 55.803 0.075 0.000 0.824 140 Q CB 2.917 31.671 28.738 0.027 0.000 1.367 140 Q HN 0.482 nan 8.270 nan 0.000 0.443 141 V N 2.204 122.128 119.914 0.017 0.000 2.488 141 V HA 0.141 4.261 4.120 -0.000 0.000 0.293 141 V C -0.583 175.505 176.094 -0.011 0.000 1.027 141 V CA -0.501 61.795 62.300 -0.008 0.000 0.862 141 V CB 1.529 33.353 31.823 0.002 0.000 1.008 141 V HN 0.939 nan 8.190 nan 0.000 0.428 142 D N 4.308 124.692 120.400 -0.027 0.000 2.746 142 D HA -0.163 4.477 4.640 -0.000 0.000 0.236 142 D C 1.287 177.576 176.300 -0.018 0.000 1.129 142 D CA 2.066 56.050 54.000 -0.027 0.000 0.691 142 D CB -1.078 39.709 40.800 -0.022 0.000 1.077 142 D HN 1.602 nan 8.370 nan 0.000 0.432 143 G N -0.434 108.358 108.800 -0.014 0.000 2.189 143 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 143 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 143 G C 0.365 175.247 174.900 -0.031 0.000 0.975 143 G CA 0.864 45.950 45.100 -0.022 0.000 0.644 143 G HN 0.606 nan 8.290 nan 0.000 0.537 144 K N 0.221 120.610 120.400 -0.017 0.000 2.221 144 K HA 0.572 4.892 4.320 -0.000 0.000 0.258 144 K C 0.277 176.876 176.600 -0.002 0.000 0.944 144 K CA -0.907 55.373 56.287 -0.010 0.000 0.823 144 K CB 2.648 35.150 32.500 0.003 0.000 1.113 144 K HN 0.008 nan 8.250 nan 0.000 0.431 145 V N 3.995 123.906 119.914 -0.004 0.000 2.485 145 V HA -0.049 4.071 4.120 -0.000 0.000 0.287 145 V C 1.212 177.337 176.094 0.052 0.000 1.022 145 V CA 0.148 62.457 62.300 0.014 0.000 1.067 145 V CB 0.705 32.530 31.823 0.003 0.000 0.967 145 V HN 0.755 nan 8.190 nan 0.000 0.479 146 V N 1.979 121.944 119.914 0.084 0.000 3.621 146 V HA 0.775 4.895 4.120 -0.000 0.000 0.263 146 V C 0.588 176.791 176.094 0.182 0.000 1.272 146 V CA 0.742 63.117 62.300 0.125 0.000 1.080 146 V CB 0.104 32.006 31.823 0.131 0.000 0.816 146 V HN 0.980 nan 8.190 nan 0.000 0.451 147 A N 0.805 123.721 122.820 0.159 0.000 2.608 147 A HA 0.789 5.109 4.320 -0.000 0.000 0.292 147 A C -1.190 176.437 177.584 0.072 0.000 1.066 147 A CA -0.250 51.880 52.037 0.155 0.000 0.676 147 A CB 1.409 20.587 19.000 0.297 0.000 1.277 147 A HN 0.674 nan 8.150 nan 0.000 0.413 148 E N 0.072 120.264 120.200 -0.013 0.000 2.343 148 E HA 0.795 5.145 4.350 -0.000 0.000 0.278 148 E C -0.696 175.862 176.600 -0.070 0.000 0.910 148 E CA -0.669 55.721 56.400 -0.017 0.000 0.757 148 E CB 2.112 31.802 29.700 -0.016 0.000 1.218 148 E HN 1.913 nan 8.360 nan 0.000 0.435 149 A N 2.054 124.856 122.820 -0.031 0.000 2.586 149 A HA 0.613 4.933 4.320 -0.000 0.000 0.290 149 A C -1.620 175.964 177.584 0.000 0.000 1.086 149 A CA -0.915 51.095 52.037 -0.046 0.000 0.665 149 A CB 1.764 20.721 19.000 -0.071 0.000 1.279 149 A HN 0.630 nan 8.150 nan 0.000 0.423 150 E N 0.004 120.209 120.200 0.008 0.000 2.272 150 E HA 0.673 5.023 4.350 -0.000 0.000 0.269 150 E C -1.675 174.972 176.600 0.079 0.000 0.877 150 E CA -0.559 55.872 56.400 0.051 0.000 0.755 150 E CB 2.380 32.107 29.700 0.046 0.000 1.192 150 E HN 0.518 nan 8.360 nan 0.000 0.422 151 L N 1.111 122.425 121.223 0.151 0.000 2.424 151 L HA 0.568 4.908 4.340 -0.000 0.000 0.258 151 L C -0.654 176.395 176.870 0.299 0.000 0.995 151 L CA -0.929 54.069 54.840 0.263 0.000 0.821 151 L CB 2.243 44.522 42.059 0.368 0.000 1.383 151 L HN 0.289 nan 8.230 nan 0.000 0.410 152 K N 1.358 121.928 120.400 0.282 0.000 2.413 152 K HA 0.865 5.185 4.320 -0.000 0.000 0.257 152 K C -1.353 175.256 176.600 0.015 0.000 0.946 152 K CA -0.356 56.024 56.287 0.155 0.000 0.823 152 K CB 1.948 34.514 32.500 0.110 0.000 1.109 152 K HN 0.788 nan 8.250 nan 0.000 0.427 153 A N 4.252 126.970 122.820 -0.170 0.000 2.350 153 A HA 0.710 5.030 4.320 -0.000 0.000 0.318 153 A C -1.146 176.353 177.584 -0.142 0.000 1.132 153 A CA -0.929 50.768 52.037 -0.566 0.000 0.811 153 A CB 1.427 19.724 19.000 -1.171 0.000 1.313 153 A HN 0.816 nan 8.150 nan 0.000 0.454 154 M N 1.991 121.519 119.600 -0.119 0.000 2.259 154 M HA 0.536 5.016 4.480 -0.000 0.000 0.304 154 M C -1.862 174.464 176.300 0.042 0.000 1.019 154 M CA -0.494 54.825 55.300 0.033 0.000 0.922 154 M CB 0.924 33.554 32.600 0.051 0.000 1.600 154 M HN 0.598 nan 8.290 nan 0.000 0.433 155 I N 4.737 125.372 120.570 0.108 0.000 2.322 155 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 155 I C 0.180 176.361 176.117 0.108 0.000 1.060 155 I CA -0.308 61.066 61.300 0.122 0.000 1.309 155 I CB 0.919 39.055 38.000 0.227 0.000 1.415 155 I HN 0.779 nan 8.210 nan 0.000 0.492 156 A N 5.389 128.241 122.820 0.054 0.000 2.313 156 A HA 0.623 4.943 4.320 -0.000 0.000 0.323 156 A C -0.378 177.203 177.584 -0.004 0.000 1.133 156 A CA -0.605 51.439 52.037 0.012 0.000 0.847 156 A CB 1.150 20.120 19.000 -0.050 0.000 1.308 156 A HN 0.616 nan 8.150 nan 0.000 0.475 157 E N -0.602 119.586 120.200 -0.019 0.000 2.383 157 E HA 0.278 4.628 4.350 -0.000 0.000 0.264 157 E C 0.897 177.465 176.600 -0.053 0.000 1.050 157 E CA 0.084 56.462 56.400 -0.036 0.000 0.896 157 E CB 0.672 30.355 29.700 -0.028 0.000 0.982 157 E HN 0.523 nan 8.360 nan 0.000 0.424 158 R N 1.573 122.034 120.500 -0.066 0.000 2.240 158 R HA 0.085 4.425 4.340 -0.000 0.000 0.203 158 R C -0.071 176.194 176.300 -0.057 0.000 1.011 158 R CA 0.676 56.736 56.100 -0.067 0.000 1.007 158 R CB 0.376 30.625 30.300 -0.085 0.000 0.911 158 R HN 0.565 nan 8.270 nan 0.000 0.468 159 E N 0.000 120.169 120.200 -0.052 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 159 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440