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 3iz6_1_B DATA FIRST_RESID 12 DATA SEQUENCE VSDGVFYAEL NEMLTRELAE DGYSGVEVRV TPMRTEIIIR ATRTQNVLGE DATA SEQUENCE KGRRIRELTS VVQKRFNFLE NGVELYAEKV VNRGLCAIAQ AESLRYKLLG DATA SEQUENCE GLAVRRACYG VLRFVMESGA KGCEVIVSGK LRAQRAKSMK FKDGYMISSG DATA SEQUENCE QPVNEYIDAA VRHVLLRQGV LGIKVKIMLD WDPKGKLGPT TPLPDLVTIH DATA SEQUENCE PPKEENEL 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.107 176.094 0.022 0.000 1.182 12 V CA 0.000 62.306 62.300 0.009 0.000 1.235 12 V CB 0.000 31.825 31.823 0.003 0.000 1.184 13 S N 1.375 117.094 115.700 0.032 0.000 2.383 13 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 13 S C 1.573 176.223 174.600 0.083 0.000 1.026 13 S CA 2.570 60.801 58.200 0.051 0.000 0.981 13 S CB -0.294 62.935 63.200 0.048 0.000 0.818 13 S HN 0.894 nan 8.310 nan 0.000 0.472 14 D N 0.207 120.651 120.400 0.074 0.000 2.178 14 D HA -0.015 4.625 4.640 -0.000 0.000 0.201 14 D C 1.970 178.359 176.300 0.147 0.000 0.980 14 D CA 1.175 55.236 54.000 0.101 0.000 0.842 14 D CB -0.948 39.892 40.800 0.067 0.000 0.948 14 D HN 0.417 nan 8.370 nan 0.000 0.472 15 G N 0.634 109.484 108.800 0.085 0.000 2.402 15 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 15 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 15 G C 1.785 176.738 174.900 0.088 0.000 1.162 15 G CA 0.892 46.032 45.100 0.067 0.000 0.777 15 G HN 0.283 nan 8.290 nan 0.000 0.539 16 V N 0.762 120.717 119.914 0.069 0.000 2.282 16 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 16 V C 2.376 178.487 176.094 0.027 0.000 1.057 16 V CA 2.158 64.467 62.300 0.014 0.000 1.032 16 V CB -0.688 31.115 31.823 -0.032 0.000 0.645 16 V HN 0.444 nan 8.190 nan 0.000 0.447 17 F N -0.144 119.829 119.950 0.038 0.000 2.134 17 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 17 F C 2.233 178.077 175.800 0.072 0.000 1.097 17 F CA 1.704 59.753 58.000 0.082 0.000 1.264 17 F CB -0.649 38.392 39.000 0.068 0.000 1.001 17 F HN 0.195 nan 8.300 nan 0.000 0.479 18 Y N 0.650 120.720 120.300 -0.384 0.000 2.128 18 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 18 Y C 2.568 178.243 175.900 -0.375 0.000 1.154 18 Y CA 1.977 59.801 58.100 -0.459 0.000 1.149 18 Y CB -0.862 37.525 38.460 -0.121 0.000 0.976 18 Y HN 0.163 nan 8.280 nan 0.000 0.505 19 A N -0.153 122.635 122.820 -0.053 0.000 1.873 19 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 19 A C 2.114 179.608 177.584 -0.149 0.000 1.186 19 A CA 1.772 53.765 52.037 -0.074 0.000 0.616 19 A CB -0.546 18.427 19.000 -0.046 0.000 0.823 19 A HN 0.422 nan 8.150 nan 0.000 0.442 20 E N -0.438 119.651 120.200 -0.185 0.000 2.051 20 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 20 E C 1.984 178.477 176.600 -0.177 0.000 0.991 20 E CA 1.048 57.349 56.400 -0.165 0.000 0.799 20 E CB -0.532 29.056 29.700 -0.187 0.000 0.748 20 E HN 0.471 nan 8.360 nan 0.000 0.449 21 L N 1.901 122.917 121.223 -0.344 0.000 2.056 21 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 21 L C 1.817 178.518 176.870 -0.280 0.000 1.078 21 L CA 1.452 56.079 54.840 -0.355 0.000 0.749 21 L CB -0.508 41.166 42.059 -0.641 0.000 0.901 21 L HN 0.107 nan 8.230 nan 0.000 0.433 22 N N -0.377 118.137 118.700 -0.311 0.000 2.069 22 N HA -0.266 4.474 4.740 -0.000 0.000 0.191 22 N C 1.616 177.056 175.510 -0.117 0.000 1.031 22 N CA 1.675 54.602 53.050 -0.206 0.000 0.852 22 N CB -0.097 38.297 38.487 -0.156 0.000 1.018 22 N HN 0.622 nan 8.380 nan 0.000 0.423 23 E N 0.951 121.093 120.200 -0.096 0.000 2.085 23 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 23 E C 1.891 178.458 176.600 -0.055 0.000 0.994 23 E CA 1.195 57.555 56.400 -0.065 0.000 0.801 23 E CB -0.165 29.501 29.700 -0.057 0.000 0.743 23 E HN 0.169 nan 8.360 nan 0.000 0.453 24 M N 0.646 120.213 119.600 -0.056 0.000 2.086 24 M HA -0.068 4.412 4.480 -0.000 0.000 0.261 24 M C 2.384 178.665 176.300 -0.031 0.000 1.067 24 M CA 1.117 56.399 55.300 -0.031 0.000 1.116 24 M CB -0.849 31.745 32.600 -0.010 0.000 1.348 24 M HN 0.238 nan 8.290 nan 0.000 0.407 25 L N -0.447 120.748 121.223 -0.046 0.000 2.083 25 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 25 L C 2.342 179.190 176.870 -0.037 0.000 1.083 25 L CA 1.633 56.449 54.840 -0.039 0.000 0.752 25 L CB -1.692 40.336 42.059 -0.053 0.000 0.899 25 L HN 0.335 nan 8.230 nan 0.000 0.433 26 T N -0.742 113.786 114.554 -0.043 0.000 2.737 26 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 26 T C 2.074 176.755 174.700 -0.032 0.000 1.038 26 T CA 0.842 62.921 62.100 -0.034 0.000 1.144 26 T CB 0.036 68.884 68.868 -0.034 0.000 0.866 26 T HN 0.189 nan 8.240 nan 0.000 0.434 27 R N 1.361 121.843 120.500 -0.031 0.000 2.075 27 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 27 R C 2.336 178.617 176.300 -0.032 0.000 1.126 27 R CA 1.212 57.295 56.100 -0.028 0.000 0.963 27 R CB -0.579 29.706 30.300 -0.024 0.000 0.858 27 R HN 0.589 nan 8.270 nan 0.000 0.435 28 E N 0.328 120.508 120.200 -0.032 0.000 2.153 28 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 28 E C 0.563 177.125 176.600 -0.064 0.000 0.988 28 E CA 0.467 56.843 56.400 -0.039 0.000 0.811 28 E CB 0.117 29.799 29.700 -0.029 0.000 0.746 28 E HN 0.045 nan 8.360 nan 0.000 0.466 29 L N 0.761 121.951 121.223 -0.055 0.000 3.001 29 L HA 0.261 4.601 4.340 -0.000 0.000 0.234 29 L C 0.846 177.683 176.870 -0.055 0.000 1.321 29 L CA 0.017 54.817 54.840 -0.066 0.000 1.138 29 L CB -0.993 41.039 42.059 -0.045 0.000 1.503 29 L HN 0.021 nan 8.230 nan 0.000 0.487 30 A N 0.053 122.840 122.820 -0.054 0.000 3.325 30 A HA 0.000 4.320 4.320 -0.000 0.000 0.187 30 A C 1.854 179.422 177.584 -0.028 0.000 1.800 30 A CA 0.429 52.444 52.037 -0.036 0.000 0.766 30 A CB -0.195 18.785 19.000 -0.033 0.000 1.206 30 A HN 0.404 nan 8.150 nan 0.000 0.449 31 E N -0.279 119.910 120.200 -0.019 0.000 1.983 31 E HA -0.218 4.132 4.350 -0.000 0.000 0.208 31 E C -0.271 176.339 176.600 0.015 0.000 1.006 31 E CA 1.450 57.856 56.400 0.009 0.000 0.872 31 E CB -0.366 29.344 29.700 0.016 0.000 0.806 31 E HN 0.556 nan 8.360 nan 0.000 0.510 32 D N -1.273 119.109 120.400 -0.031 0.000 3.666 32 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 32 D C -0.243 176.023 176.300 -0.057 0.000 1.105 32 D CA 0.617 54.533 54.000 -0.140 0.000 1.111 32 D CB -0.463 40.178 40.800 -0.264 0.000 0.790 32 D HN 0.412 nan 8.370 nan 0.000 0.389 33 G N 2.928 111.747 108.800 0.033 0.000 3.084 33 G HA2 0.182 4.142 3.960 -0.000 0.000 0.254 33 G HA3 0.182 4.142 3.960 -0.000 0.000 0.254 33 G C 0.073 175.136 174.900 0.272 0.000 0.834 33 G CA 0.073 45.242 45.100 0.116 0.000 1.999 33 G HN 0.621 nan 8.290 nan 0.000 0.611 34 Y N -0.653 119.658 120.300 0.019 0.000 2.851 34 Y HA 0.604 5.154 4.550 -0.000 0.000 0.227 34 Y C 0.640 176.551 175.900 0.018 0.000 1.808 34 Y CA -0.898 57.209 58.100 0.012 0.000 1.167 34 Y CB 1.349 39.818 38.460 0.015 0.000 1.215 34 Y HN 0.271 nan 8.280 nan 0.000 0.533 35 S N 0.271 116.111 115.700 0.234 0.000 2.550 35 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 35 S C -0.719 173.945 174.600 0.108 0.000 1.110 35 S CA 0.045 58.322 58.200 0.127 0.000 1.013 35 S CB 0.392 63.647 63.200 0.092 0.000 1.152 35 S HN 1.096 nan 8.310 nan 0.000 0.450 36 G N 2.313 111.157 108.800 0.074 0.000 3.586 36 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.641 36 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.641 36 G C -0.501 174.435 174.900 0.059 0.000 1.570 36 G CA 0.084 45.217 45.100 0.055 0.000 1.232 36 G HN 1.716 nan 8.290 nan 0.000 0.556 37 V N 1.900 121.839 119.914 0.042 0.000 2.757 37 V HA 0.271 4.391 4.120 -0.000 0.000 0.262 37 V C 0.151 176.261 176.094 0.027 0.000 0.971 37 V CA -0.441 61.885 62.300 0.043 0.000 0.906 37 V CB 1.227 33.074 31.823 0.040 0.000 1.056 37 V HN 1.022 nan 8.190 nan 0.000 0.489 38 E N 2.221 122.442 120.200 0.035 0.000 2.373 38 E HA 0.596 4.946 4.350 -0.000 0.000 0.263 38 E C -1.202 175.413 176.600 0.024 0.000 1.073 38 E CA -0.227 56.187 56.400 0.023 0.000 0.894 38 E CB 2.051 31.773 29.700 0.037 0.000 1.008 38 E HN 0.430 nan 8.360 nan 0.000 0.420 39 V N 3.645 123.560 119.914 0.002 0.000 2.686 39 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 39 V C -1.446 174.662 176.094 0.022 0.000 1.065 39 V CA -0.606 61.706 62.300 0.020 0.000 0.894 39 V CB 1.792 33.621 31.823 0.010 0.000 1.004 39 V HN 0.667 nan 8.190 nan 0.000 0.424 40 R N 3.962 124.500 120.500 0.063 0.000 2.494 40 R HA 0.770 5.110 4.340 -0.000 0.000 0.305 40 R C -1.355 175.012 176.300 0.111 0.000 0.959 40 R CA -0.453 55.698 56.100 0.085 0.000 0.864 40 R CB 2.304 32.652 30.300 0.080 0.000 1.159 40 R HN 0.505 nan 8.270 nan 0.000 0.446 41 V N 2.530 122.527 119.914 0.139 0.000 2.326 41 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 41 V C 0.279 176.441 176.094 0.112 0.000 1.015 41 V CA -0.572 61.811 62.300 0.139 0.000 0.823 41 V CB 1.356 33.283 31.823 0.172 0.000 1.009 41 V HN 0.796 nan 8.190 nan 0.000 0.436 42 T N 5.809 120.437 114.554 0.123 0.000 2.891 42 T HA 0.418 4.768 4.350 -0.000 0.000 0.294 42 T C -2.522 172.269 174.700 0.153 0.000 1.065 42 T CA -1.866 60.299 62.100 0.109 0.000 0.936 42 T CB 1.371 70.286 68.868 0.077 0.000 1.415 42 T HN 0.371 nan 8.240 nan 0.000 0.572 43 P HA 0.223 nan 4.420 nan 0.000 0.264 43 P C -0.221 177.009 177.300 -0.117 0.000 1.229 43 P CA 0.549 63.684 63.100 0.059 0.000 0.780 43 P CB -0.020 31.677 31.700 -0.005 0.000 0.808 44 M N 1.084 120.472 119.600 -0.353 0.000 2.908 44 M HA -0.256 4.224 4.480 -0.000 0.000 0.191 44 M C -0.246 175.998 176.300 -0.093 0.000 0.619 44 M CA 1.588 56.644 55.300 -0.407 0.000 0.709 44 M CB -2.001 30.386 32.600 -0.356 0.000 2.554 44 M HN 0.384 nan 8.290 nan 0.000 0.356 45 R N -1.015 119.507 120.500 0.037 0.000 2.740 45 R HA 0.832 5.172 4.340 -0.000 0.000 0.273 45 R C -0.352 176.007 176.300 0.098 0.000 0.998 45 R CA -0.419 55.712 56.100 0.052 0.000 0.900 45 R CB 1.897 32.221 30.300 0.041 0.000 1.223 45 R HN 0.221 nan 8.270 nan 0.000 0.466 46 T N -2.296 112.314 114.554 0.093 0.000 2.824 46 T HA 0.321 4.671 4.350 -0.000 0.000 0.282 46 T C 0.281 175.049 174.700 0.113 0.000 0.993 46 T CA -0.937 61.228 62.100 0.108 0.000 0.967 46 T CB 2.083 71.011 68.868 0.102 0.000 0.960 46 T HN 0.605 nan 8.240 nan 0.000 0.441 47 E N 1.843 122.118 120.200 0.125 0.000 2.060 47 E HA 0.123 4.473 4.350 -0.000 0.000 0.189 47 E C 0.897 177.593 176.600 0.161 0.000 0.974 47 E CA 0.184 56.683 56.400 0.165 0.000 0.808 47 E CB 0.023 29.799 29.700 0.126 0.000 0.768 47 E HN 0.801 nan 8.360 nan 0.000 0.453 48 I N 2.041 122.679 120.570 0.113 0.000 3.516 48 I HA -0.271 3.899 4.170 -0.000 0.000 0.126 48 I C -1.139 175.045 176.117 0.111 0.000 0.976 48 I CA 0.370 61.725 61.300 0.092 0.000 2.749 48 I CB 0.031 38.077 38.000 0.077 0.000 1.138 48 I HN 0.067 nan 8.210 nan 0.000 0.344 49 I N 8.932 129.560 120.570 0.097 0.000 2.355 49 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 49 I C 0.124 176.296 176.117 0.091 0.000 0.999 49 I CA -0.580 60.782 61.300 0.103 0.000 1.163 49 I CB 1.181 39.230 38.000 0.081 0.000 1.316 49 I HN 0.328 nan 8.210 nan 0.000 0.454 50 I N 6.297 126.929 120.570 0.104 0.000 2.377 50 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 50 I C 0.115 176.287 176.117 0.092 0.000 0.987 50 I CA -0.806 60.563 61.300 0.114 0.000 1.185 50 I CB 1.447 39.540 38.000 0.154 0.000 1.341 50 I HN 0.476 nan 8.210 nan 0.000 0.455 51 R N 5.333 125.886 120.500 0.089 0.000 2.937 51 R HA 0.698 5.038 4.340 -0.000 0.000 0.264 51 R C -0.768 175.566 176.300 0.057 0.000 1.334 51 R CA -0.332 55.807 56.100 0.064 0.000 1.516 51 R CB 0.942 31.278 30.300 0.060 0.000 1.187 51 R HN 0.742 nan 8.270 nan 0.000 0.609 52 A N 0.107 122.941 122.820 0.024 0.000 2.574 52 A HA 0.383 4.703 4.320 -0.000 0.000 0.297 52 A C 0.574 178.105 177.584 -0.089 0.000 1.062 52 A CA -0.682 51.348 52.037 -0.010 0.000 0.686 52 A CB 1.582 20.569 19.000 -0.022 0.000 1.285 52 A HN 0.275 nan 8.150 nan 0.000 0.403 53 T N 0.928 115.424 114.554 -0.096 0.000 2.812 53 T HA -0.021 4.329 4.350 -0.000 0.000 0.264 53 T C 1.036 175.625 174.700 -0.185 0.000 1.042 53 T CA 1.097 63.134 62.100 -0.105 0.000 1.140 53 T CB -0.086 68.738 68.868 -0.073 0.000 0.870 53 T HN 0.540 nan 8.240 nan 0.000 0.445 54 R N 1.549 121.857 120.500 -0.320 0.000 2.893 54 R HA 0.252 4.592 4.340 -0.000 0.000 0.317 54 R C 1.476 177.310 176.300 -0.776 0.000 1.239 54 R CA -0.055 55.791 56.100 -0.423 0.000 1.128 54 R CB -0.826 29.312 30.300 -0.270 0.000 1.377 54 R HN 0.210 nan 8.270 nan 0.000 0.583 55 T N 0.873 115.119 114.554 -0.515 0.000 2.984 55 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 55 T C 1.508 176.086 174.700 -0.203 0.000 1.163 55 T CA 1.693 63.606 62.100 -0.311 0.000 1.103 55 T CB 0.020 68.794 68.868 -0.156 0.000 0.798 55 T HN 0.425 nan 8.240 nan 0.000 0.586 56 Q N -0.409 119.271 119.800 -0.199 0.000 2.178 56 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 56 Q C 2.076 178.036 176.000 -0.067 0.000 0.960 56 Q CA 0.853 56.592 55.803 -0.106 0.000 0.843 56 Q CB -0.005 28.680 28.738 -0.088 0.000 0.927 56 Q HN 0.504 nan 8.270 nan 0.000 0.487 57 N N 0.989 119.656 118.700 -0.055 0.000 2.084 57 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 57 N C 1.889 177.428 175.510 0.047 0.000 1.030 57 N CA 1.300 54.361 53.050 0.017 0.000 0.849 57 N CB -0.825 37.711 38.487 0.083 0.000 1.012 57 N HN 0.126 nan 8.380 nan 0.000 0.423 58 V N 0.953 120.913 119.914 0.077 0.000 2.332 58 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 58 V C 1.929 178.041 176.094 0.031 0.000 1.055 58 V CA 1.432 63.788 62.300 0.093 0.000 1.038 58 V CB -0.253 31.666 31.823 0.161 0.000 0.651 58 V HN 0.104 nan 8.190 nan 0.000 0.450 59 L N -0.163 121.057 121.223 -0.005 0.000 2.140 59 L HA 0.424 4.764 4.340 -0.000 0.000 0.201 59 L C 2.062 178.923 176.870 -0.015 0.000 1.191 59 L CA 1.725 56.554 54.840 -0.019 0.000 0.825 59 L CB -0.814 41.223 42.059 -0.037 0.000 0.970 59 L HN 0.425 nan 8.230 nan 0.000 0.477 60 G N -0.655 108.133 108.800 -0.020 0.000 2.184 60 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 60 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 60 G C 0.246 175.136 174.900 -0.016 0.000 0.975 60 G CA 0.377 45.468 45.100 -0.015 0.000 0.642 60 G HN 0.456 nan 8.290 nan 0.000 0.536 61 E N -1.361 118.826 120.200 -0.022 0.000 7.670 61 E HA -0.239 4.111 4.350 -0.000 0.000 0.463 61 E C 1.282 177.871 176.600 -0.019 0.000 0.435 61 E CA 1.143 57.529 56.400 -0.023 0.000 0.770 61 E CB -0.189 29.498 29.700 -0.021 0.000 0.972 61 E HN 0.763 nan 8.360 nan 0.000 0.272 62 K N -0.141 120.246 120.400 -0.022 0.000 10.951 62 K HA -0.399 3.921 4.320 -0.000 0.000 0.527 62 K C 1.460 178.052 176.600 -0.014 0.000 0.394 62 K CA 2.453 58.729 56.287 -0.018 0.000 1.929 62 K CB -1.958 30.533 32.500 -0.015 0.000 0.787 62 K HN 0.841 nan 8.250 nan 0.000 1.223 63 G N 0.730 109.524 108.800 -0.011 0.000 3.809 63 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.276 63 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.276 63 G C 0.983 175.879 174.900 -0.006 0.000 0.867 63 G CA 2.499 47.595 45.100 -0.007 0.000 0.724 63 G HN 0.558 nan 8.290 nan 0.000 1.380 64 R N -2.609 117.888 120.500 -0.004 0.000 3.080 64 R HA 0.101 4.441 4.340 -0.000 0.000 0.058 64 R C 2.196 178.497 176.300 0.001 0.000 0.799 64 R CA 0.150 56.249 56.100 -0.002 0.000 2.610 64 R CB -0.422 29.878 30.300 0.001 0.000 1.404 64 R HN 0.302 nan 8.270 nan 0.000 0.489 65 R N 2.149 122.651 120.500 0.003 0.000 2.234 65 R HA -0.187 4.153 4.340 -0.000 0.000 0.241 65 R C 1.934 178.240 176.300 0.010 0.000 1.115 65 R CA 2.626 58.732 56.100 0.009 0.000 0.913 65 R CB -0.901 29.404 30.300 0.008 0.000 0.911 65 R HN 0.250 nan 8.270 nan 0.000 0.430 66 I N -0.668 119.904 120.570 0.003 0.000 2.493 66 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 66 I C 2.613 178.730 176.117 0.000 0.000 1.160 66 I CA 1.535 62.836 61.300 0.000 0.000 1.445 66 I CB -0.322 37.668 38.000 -0.017 0.000 1.086 66 I HN 0.214 nan 8.210 nan 0.000 0.433 67 R N 0.839 121.338 120.500 -0.002 0.000 2.112 67 R HA 0.003 4.343 4.340 -0.000 0.000 0.216 67 R C 2.091 178.394 176.300 0.005 0.000 1.080 67 R CA 0.682 56.781 56.100 -0.002 0.000 0.996 67 R CB 0.033 30.329 30.300 -0.007 0.000 0.902 67 R HN 0.306 nan 8.270 nan 0.000 0.449 68 E N 0.660 120.864 120.200 0.007 0.000 2.110 68 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 68 E C 2.005 178.613 176.600 0.013 0.000 0.988 68 E CA 1.248 57.653 56.400 0.009 0.000 0.804 68 E CB -0.064 29.642 29.700 0.009 0.000 0.745 68 E HN 0.342 nan 8.360 nan 0.000 0.458 69 L N 1.129 122.361 121.223 0.016 0.000 2.017 69 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 69 L C 2.895 179.777 176.870 0.021 0.000 1.073 69 L CA 1.736 56.588 54.840 0.019 0.000 0.745 69 L CB -1.064 41.010 42.059 0.024 0.000 0.894 69 L HN 0.300 nan 8.230 nan 0.000 0.432 70 T N -3.374 111.193 114.554 0.021 0.000 2.520 70 T HA -0.232 4.118 4.350 -0.000 0.000 0.258 70 T C 1.916 176.632 174.700 0.027 0.000 1.125 70 T CA 1.314 63.430 62.100 0.025 0.000 1.206 70 T CB -0.909 67.972 68.868 0.021 0.000 0.864 70 T HN 0.264 nan 8.240 nan 0.000 0.400 71 S N 1.193 116.904 115.700 0.019 0.000 2.736 71 S HA -0.265 4.205 4.470 -0.000 0.000 0.347 71 S C 2.029 176.641 174.600 0.020 0.000 1.380 71 S CA 1.863 60.072 58.200 0.015 0.000 1.092 71 S CB -1.637 61.568 63.200 0.008 0.000 1.167 71 S HN 0.498 nan 8.310 nan 0.000 0.444 72 V N 1.042 120.970 119.914 0.023 0.000 2.287 72 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 72 V C 2.278 178.395 176.094 0.038 0.000 1.053 72 V CA 2.044 64.361 62.300 0.027 0.000 1.027 72 V CB -0.931 30.908 31.823 0.025 0.000 0.646 72 V HN 0.474 nan 8.190 nan 0.000 0.447 73 V N -0.353 119.588 119.914 0.045 0.000 2.332 73 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 73 V C 2.457 178.591 176.094 0.066 0.000 1.055 73 V CA 2.168 64.505 62.300 0.063 0.000 1.038 73 V CB -0.842 31.023 31.823 0.070 0.000 0.651 73 V HN 0.587 nan 8.190 nan 0.000 0.450 74 Q N 0.355 120.184 119.800 0.049 0.000 2.079 74 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 74 Q C 2.344 178.353 176.000 0.014 0.000 0.974 74 Q CA 1.744 57.568 55.803 0.035 0.000 0.840 74 Q CB -0.197 28.553 28.738 0.020 0.000 0.898 74 Q HN 0.776 nan 8.270 nan 0.000 0.430 75 K N 0.244 120.656 120.400 0.021 0.000 2.167 75 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 75 K C 2.098 178.715 176.600 0.029 0.000 1.052 75 K CA 0.324 56.620 56.287 0.015 0.000 0.956 75 K CB -0.103 32.407 32.500 0.017 0.000 0.735 75 K HN -0.042 nan 8.250 nan 0.000 0.451 76 R N 0.989 121.523 120.500 0.056 0.000 2.103 76 R HA -0.128 4.211 4.340 -0.000 0.000 0.234 76 R C -0.268 176.150 176.300 0.197 0.000 1.132 76 R CA 1.572 57.734 56.100 0.104 0.000 0.925 76 R CB -0.129 30.238 30.300 0.113 0.000 0.842 76 R HN 0.351 nan 8.270 nan 0.000 0.430 77 F N 0.704 120.691 119.950 0.062 0.000 3.483 77 F HA 0.222 4.749 4.527 -0.000 0.000 0.393 77 F C -0.874 174.993 175.800 0.111 0.000 1.240 77 F CA -0.187 57.858 58.000 0.076 0.000 1.320 77 F CB 0.170 39.208 39.000 0.063 0.000 1.965 77 F HN 0.512 nan 8.300 nan 0.000 0.715 78 N N 2.735 121.240 118.700 -0.324 0.000 3.199 78 N HA 0.237 4.977 4.740 -0.000 0.000 0.347 78 N C -2.078 173.403 175.510 -0.048 0.000 1.298 78 N CA -1.074 51.802 53.050 -0.291 0.000 0.837 78 N CB 0.683 39.078 38.487 -0.152 0.000 1.934 78 N HN 0.243 nan 8.380 nan 0.000 0.373 79 F N 1.654 121.491 119.950 -0.188 0.000 2.507 79 F HA 0.804 5.331 4.527 -0.000 0.000 0.328 79 F C -1.353 174.380 175.800 -0.112 0.000 1.136 79 F CA -0.567 57.327 58.000 -0.176 0.000 0.930 79 F CB 0.881 39.746 39.000 -0.224 0.000 1.166 79 F HN 0.638 nan 8.300 nan 0.000 0.436 80 L N 4.221 125.336 121.223 -0.179 0.000 1.482 80 L HA -0.135 4.204 4.340 -0.000 0.000 0.491 80 L C -0.440 176.324 176.870 -0.176 0.000 1.001 80 L CA -0.381 54.292 54.840 -0.279 0.000 1.133 80 L CB -0.451 41.251 42.059 -0.595 0.000 1.789 80 L HN 0.686 nan 8.230 nan 0.000 0.999 81 E N 2.786 122.915 120.200 -0.118 0.000 2.910 81 E HA -0.078 4.272 4.350 -0.000 0.000 0.235 81 E C 0.066 176.614 176.600 -0.087 0.000 1.117 81 E CA 1.000 57.349 56.400 -0.085 0.000 0.944 81 E CB -0.500 29.160 29.700 -0.067 0.000 1.067 81 E HN 0.519 nan 8.360 nan 0.000 0.445 82 N N -1.337 117.313 118.700 -0.083 0.000 3.344 82 N HA 0.591 5.331 4.740 -0.000 0.000 0.296 82 N C 0.084 175.570 175.510 -0.040 0.000 1.571 82 N CA -0.633 52.381 53.050 -0.060 0.000 0.844 82 N CB 0.421 38.866 38.487 -0.070 0.000 1.718 82 N HN 0.060 nan 8.380 nan 0.000 0.589 83 G N -1.310 107.470 108.800 -0.032 0.000 2.568 83 G HA2 0.712 4.672 3.960 -0.000 0.000 0.293 83 G HA3 0.712 4.672 3.960 -0.000 0.000 0.293 83 G C -0.653 174.237 174.900 -0.015 0.000 1.347 83 G CA -0.331 44.756 45.100 -0.021 0.000 1.039 83 G HN 0.600 nan 8.290 nan 0.000 0.523 84 V N -2.168 117.740 119.914 -0.010 0.000 3.089 84 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 84 V C -0.775 175.312 176.094 -0.011 0.000 1.433 84 V CA -0.981 61.321 62.300 0.003 0.000 1.025 84 V CB 1.429 33.259 31.823 0.012 0.000 1.077 84 V HN 0.820 nan 8.190 nan 0.000 0.478 85 E N -0.257 119.933 120.200 -0.016 0.000 2.447 85 E HA 0.757 5.107 4.350 -0.000 0.000 0.279 85 E C -2.114 174.415 176.600 -0.119 0.000 1.053 85 E CA -0.740 55.606 56.400 -0.090 0.000 0.840 85 E CB 2.837 32.533 29.700 -0.006 0.000 1.409 85 E HN 0.495 nan 8.360 nan 0.000 0.461 86 L N 1.022 122.041 121.223 -0.340 0.000 2.592 86 L HA 0.485 4.824 4.340 -0.000 0.000 0.258 86 L C -2.296 174.211 176.870 -0.605 0.000 0.926 86 L CA -0.291 54.401 54.840 -0.247 0.000 0.885 86 L CB 1.431 43.407 42.059 -0.138 0.000 1.380 86 L HN 0.584 nan 8.230 nan 0.000 0.415 87 Y N 2.738 123.051 120.300 0.021 0.000 2.462 87 Y HA 0.836 5.386 4.550 -0.000 0.000 0.346 87 Y C 0.395 176.303 175.900 0.013 0.000 0.976 87 Y CA -0.404 57.705 58.100 0.015 0.000 1.044 87 Y CB 2.248 40.718 38.460 0.017 0.000 1.230 87 Y HN 0.829 nan 8.280 nan 0.000 0.455 88 A N 1.985 124.888 122.820 0.139 0.000 2.316 88 A HA 0.633 4.953 4.320 -0.000 0.000 0.284 88 A C -0.400 177.240 177.584 0.093 0.000 1.115 88 A CA -0.265 51.820 52.037 0.080 0.000 0.812 88 A CB 0.923 19.940 19.000 0.029 0.000 1.064 88 A HN 0.760 nan 8.150 nan 0.000 0.489 89 E N 1.159 121.394 120.200 0.057 0.000 2.410 89 E HA 0.489 4.839 4.350 -0.000 0.000 0.269 89 E C 0.158 176.771 176.600 0.022 0.000 0.937 89 E CA -0.654 55.772 56.400 0.043 0.000 0.793 89 E CB 1.099 30.829 29.700 0.050 0.000 1.314 89 E HN 0.517 nan 8.360 nan 0.000 0.447 90 K N -0.145 120.266 120.400 0.018 0.000 2.174 90 K HA 0.417 4.737 4.320 -0.000 0.000 0.186 90 K C -0.322 176.290 176.600 0.020 0.000 1.082 90 K CA 0.774 57.069 56.287 0.013 0.000 1.067 90 K CB -0.245 32.262 32.500 0.011 0.000 1.449 90 K HN 0.544 nan 8.250 nan 0.000 0.474 91 V N -3.034 116.894 119.914 0.023 0.000 2.635 91 V HA 0.037 4.157 4.120 -0.000 0.000 0.260 91 V C -0.999 175.110 176.094 0.025 0.000 1.812 91 V CA -1.387 60.931 62.300 0.029 0.000 0.828 91 V CB 0.377 32.219 31.823 0.032 0.000 1.364 91 V HN 0.318 nan 8.190 nan 0.000 0.434 92 V N -0.505 119.427 119.914 0.030 0.000 2.233 92 V HA 0.623 4.743 4.120 -0.000 0.000 0.261 92 V C 0.204 176.317 176.094 0.032 0.000 1.076 92 V CA -0.255 62.061 62.300 0.028 0.000 1.001 92 V CB -0.550 31.290 31.823 0.029 0.000 1.206 92 V HN 1.377 nan 8.190 nan 0.000 0.468 93 N N 2.913 121.631 118.700 0.030 0.000 2.570 93 N HA -0.235 4.505 4.740 -0.000 0.000 0.293 93 N C 1.297 176.835 175.510 0.045 0.000 1.522 93 N CA 0.970 54.041 53.050 0.035 0.000 0.908 93 N CB 0.018 38.526 38.487 0.036 0.000 1.002 93 N HN 0.913 nan 8.380 nan 0.000 0.474 94 R N 1.617 122.145 120.500 0.046 0.000 2.159 94 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 94 R C 1.800 178.135 176.300 0.059 0.000 1.131 94 R CA 1.492 57.622 56.100 0.051 0.000 0.982 94 R CB -0.442 29.887 30.300 0.049 0.000 0.868 94 R HN 0.562 nan 8.270 nan 0.000 0.453 95 G N 2.578 111.417 108.800 0.065 0.000 2.910 95 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.206 95 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.206 95 G C 1.381 176.321 174.900 0.067 0.000 1.406 95 G CA 1.437 46.579 45.100 0.071 0.000 0.816 95 G HN 0.275 nan 8.290 nan 0.000 0.669 96 L N -0.748 120.520 121.223 0.073 0.000 2.536 96 L HA -0.314 4.026 4.340 -0.000 0.000 0.216 96 L C 1.399 178.309 176.870 0.067 0.000 1.097 96 L CA 1.455 56.342 54.840 0.078 0.000 0.845 96 L CB -1.657 40.455 42.059 0.088 0.000 0.899 96 L HN 0.625 nan 8.230 nan 0.000 0.453 97 C N -3.109 116.226 119.300 0.059 0.000 3.292 97 C HA 0.747 5.207 4.460 -0.000 0.000 0.338 97 C C -0.122 174.899 174.990 0.052 0.000 1.323 97 C CA 0.080 59.128 59.018 0.049 0.000 1.232 97 C CB 1.297 29.063 27.740 0.042 0.000 1.517 97 C HN 0.594 nan 8.230 nan 0.000 0.470 98 A N 1.595 124.444 122.820 0.049 0.000 5.463 98 A HA 0.813 5.133 4.320 -0.000 0.000 0.118 98 A C -0.162 177.453 177.584 0.051 0.000 1.089 98 A CA 0.615 52.685 52.037 0.055 0.000 1.812 98 A CB -0.583 18.453 19.000 0.060 0.000 2.637 98 A HN 1.649 nan 8.150 nan 0.000 1.194 99 I N -3.408 117.197 120.570 0.058 0.000 5.269 99 I HA 0.067 4.237 4.170 -0.000 0.000 0.301 99 I C 1.901 178.064 176.117 0.076 0.000 0.947 99 I CA 0.719 62.054 61.300 0.058 0.000 1.660 99 I CB -0.482 37.549 38.000 0.051 0.000 2.398 99 I HN 0.694 nan 8.210 nan 0.000 0.765 100 A N 0.604 123.474 122.820 0.083 0.000 1.902 100 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 100 A C 1.898 179.536 177.584 0.090 0.000 1.181 100 A CA 2.429 54.519 52.037 0.087 0.000 0.623 100 A CB -0.531 18.513 19.000 0.073 0.000 0.818 100 A HN 0.549 nan 8.150 nan 0.000 0.443 101 Q N 0.196 120.045 119.800 0.081 0.000 2.135 101 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 101 Q C 1.916 177.967 176.000 0.086 0.000 0.981 101 Q CA 2.419 58.273 55.803 0.085 0.000 0.856 101 Q CB -0.589 28.195 28.738 0.076 0.000 0.902 101 Q HN 0.532 nan 8.270 nan 0.000 0.425 102 A N 0.377 123.242 122.820 0.076 0.000 1.855 102 A HA -0.098 4.222 4.320 -0.000 0.000 0.213 102 A C 1.991 179.623 177.584 0.080 0.000 1.195 102 A CA 1.317 53.393 52.037 0.065 0.000 0.610 102 A CB -0.582 18.447 19.000 0.049 0.000 0.837 102 A HN 0.402 nan 8.150 nan 0.000 0.444 103 E N 0.904 121.169 120.200 0.109 0.000 2.160 103 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 103 E C 2.428 179.185 176.600 0.261 0.000 0.991 103 E CA 1.572 58.082 56.400 0.184 0.000 0.810 103 E CB -0.537 29.313 29.700 0.250 0.000 0.742 103 E HN 0.766 nan 8.360 nan 0.000 0.466 104 S N 1.022 116.839 115.700 0.196 0.000 2.355 104 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 104 S C 2.088 176.787 174.600 0.166 0.000 1.031 104 S CA 0.934 59.245 58.200 0.185 0.000 0.993 104 S CB -0.525 62.754 63.200 0.132 0.000 0.859 104 S HN 0.178 nan 8.310 nan 0.000 0.453 105 L N 2.300 123.597 121.223 0.124 0.000 2.093 105 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 105 L C 2.713 179.618 176.870 0.059 0.000 1.085 105 L CA 1.741 56.636 54.840 0.091 0.000 0.755 105 L CB -0.854 41.248 42.059 0.072 0.000 0.904 105 L HN 0.407 nan 8.230 nan 0.000 0.435 106 R N -1.452 119.074 120.500 0.043 0.000 2.081 106 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 106 R C 1.706 177.956 176.300 -0.083 0.000 1.131 106 R CA 1.641 57.716 56.100 -0.042 0.000 0.960 106 R CB -0.680 29.562 30.300 -0.098 0.000 0.856 106 R HN 0.419 nan 8.270 nan 0.000 0.436 107 Y N 0.487 120.803 120.300 0.027 0.000 2.715 107 Y HA -0.089 4.461 4.550 -0.000 0.000 0.332 107 Y C 1.409 177.328 175.900 0.032 0.000 1.213 107 Y CA 0.469 58.586 58.100 0.029 0.000 1.304 107 Y CB 0.223 38.702 38.460 0.031 0.000 1.041 107 Y HN 0.048 nan 8.280 nan 0.000 0.502 108 K N -1.143 119.321 120.400 0.108 0.000 2.567 108 K HA 0.261 4.581 4.320 -0.000 0.000 0.199 108 K C 0.934 177.553 176.600 0.030 0.000 1.412 108 K CA 0.136 56.470 56.287 0.079 0.000 1.020 108 K CB -0.309 32.242 32.500 0.085 0.000 1.487 108 K HN 0.225 nan 8.250 nan 0.000 0.531 109 L N 2.324 123.550 121.223 0.005 0.000 2.962 109 L HA 0.008 4.348 4.340 -0.000 0.000 0.263 109 L C 0.998 177.832 176.870 -0.060 0.000 1.152 109 L CA 0.379 55.204 54.840 -0.025 0.000 0.954 109 L CB -0.690 41.353 42.059 -0.025 0.000 1.213 109 L HN 0.005 nan 8.230 nan 0.000 0.422 110 L N -1.413 119.776 121.223 -0.056 0.000 2.695 110 L HA 0.384 4.724 4.340 -0.000 0.000 0.211 110 L C 2.100 178.957 176.870 -0.022 0.000 1.839 110 L CA 0.099 54.897 54.840 -0.070 0.000 2.948 110 L CB -0.935 41.067 42.059 -0.095 0.000 2.799 110 L HN 0.073 nan 8.230 nan 0.000 0.731 111 G N 0.026 108.828 108.800 0.003 0.000 4.650 111 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 111 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 111 G C 0.935 175.843 174.900 0.013 0.000 1.051 111 G CA 1.343 46.453 45.100 0.015 0.000 0.587 111 G HN 1.001 nan 8.290 nan 0.000 0.811 112 G N -1.052 107.752 108.800 0.007 0.000 2.550 112 G HA2 0.130 4.090 3.960 -0.000 0.000 0.277 112 G HA3 0.130 4.090 3.960 -0.000 0.000 0.277 112 G C 0.053 174.963 174.900 0.017 0.000 1.190 112 G CA 0.465 45.569 45.100 0.006 0.000 0.971 112 G HN 2.322 nan 8.290 nan 0.000 0.559 113 L N -3.347 117.886 121.223 0.016 0.000 2.151 113 L HA 0.565 4.905 4.340 -0.000 0.000 0.342 113 L C 0.413 177.289 176.870 0.009 0.000 1.078 113 L CA 0.775 55.627 54.840 0.021 0.000 1.163 113 L CB -0.931 41.148 42.059 0.034 0.000 0.500 113 L HN 2.887 nan 8.230 nan 0.000 0.096 114 A N 3.561 126.387 122.820 0.010 0.000 2.580 114 A HA 0.383 4.703 4.320 -0.000 0.000 0.244 114 A C 1.323 178.893 177.584 -0.022 0.000 1.045 114 A CA 0.527 52.562 52.037 -0.004 0.000 0.761 114 A CB 0.058 19.061 19.000 0.004 0.000 0.962 114 A HN 1.508 nan 8.150 nan 0.000 0.512 115 V N 3.656 123.548 119.914 -0.036 0.000 2.407 115 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 115 V C 2.616 178.645 176.094 -0.107 0.000 1.055 115 V CA 2.466 64.733 62.300 -0.055 0.000 1.049 115 V CB -0.912 30.881 31.823 -0.051 0.000 0.662 115 V HN 0.991 nan 8.190 nan 0.000 0.455 116 R N 0.497 120.912 120.500 -0.141 0.000 2.096 116 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 116 R C 2.328 178.388 176.300 -0.400 0.000 1.127 116 R CA 1.570 57.490 56.100 -0.300 0.000 0.968 116 R CB -0.447 29.718 30.300 -0.225 0.000 0.861 116 R HN 0.431 nan 8.270 nan 0.000 0.440 117 R N 0.081 120.505 120.500 -0.126 0.000 2.081 117 R HA 0.027 4.366 4.340 -0.000 0.000 0.235 117 R C 1.902 178.191 176.300 -0.018 0.000 1.131 117 R CA 1.866 57.973 56.100 0.011 0.000 0.960 117 R CB -0.773 29.554 30.300 0.045 0.000 0.856 117 R HN 0.266 nan 8.270 nan 0.000 0.436 118 A N 0.325 123.121 122.820 -0.041 0.000 1.933 118 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 118 A C 2.875 180.440 177.584 -0.031 0.000 1.175 118 A CA 1.866 53.895 52.037 -0.013 0.000 0.628 118 A CB -1.594 17.407 19.000 0.001 0.000 0.814 118 A HN 0.761 nan 8.150 nan 0.000 0.444 119 C N -1.261 117.976 119.300 -0.105 0.000 2.413 119 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 119 C C 2.552 177.567 174.990 0.041 0.000 1.228 119 C CA 1.557 60.529 59.018 -0.076 0.000 1.731 119 C CB -1.574 26.052 27.740 -0.191 0.000 2.042 119 C HN 0.669 nan 8.230 nan 0.000 0.468 120 Y N 0.977 121.304 120.300 0.045 0.000 2.181 120 Y HA -0.021 4.529 4.550 -0.000 0.000 0.288 120 Y C 2.858 178.731 175.900 -0.045 0.000 1.146 120 Y CA 0.944 59.071 58.100 0.045 0.000 1.164 120 Y CB -0.681 37.713 38.460 -0.110 0.000 0.982 120 Y HN 0.369 nan 8.280 nan 0.000 0.515 121 G N -0.279 108.543 108.800 0.036 0.000 2.418 121 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 121 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 121 G C 1.690 176.277 174.900 -0.522 0.000 1.158 121 G CA 1.246 46.187 45.100 -0.266 0.000 0.771 121 G HN 0.261 nan 8.290 nan 0.000 0.545 122 V N 0.498 120.320 119.914 -0.155 0.000 2.427 122 V HA -0.054 4.066 4.120 -0.000 0.000 0.248 122 V C 2.736 178.850 176.094 0.033 0.000 1.051 122 V CA 1.335 63.645 62.300 0.017 0.000 1.048 122 V CB -0.281 31.599 31.823 0.095 0.000 0.666 122 V HN 0.346 nan 8.190 nan 0.000 0.456 123 L N -0.142 121.099 121.223 0.030 0.000 2.017 123 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 123 L C 2.764 179.662 176.870 0.047 0.000 1.073 123 L CA 1.691 56.571 54.840 0.067 0.000 0.745 123 L CB -0.287 41.855 42.059 0.138 0.000 0.894 123 L HN 0.251 nan 8.230 nan 0.000 0.432 124 R N -0.177 120.302 120.500 -0.035 0.000 2.105 124 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 124 R C 1.433 177.694 176.300 -0.064 0.000 1.135 124 R CA 1.447 57.495 56.100 -0.086 0.000 0.967 124 R CB -0.824 29.349 30.300 -0.211 0.000 0.861 124 R HN 0.280 nan 8.270 nan 0.000 0.442 125 F N -0.595 119.405 119.950 0.083 0.000 2.052 125 F HA -0.137 4.390 4.527 -0.000 0.000 0.276 125 F C 2.366 178.204 175.800 0.062 0.000 1.364 125 F CA 0.482 58.521 58.000 0.065 0.000 1.127 125 F CB -0.848 38.188 39.000 0.060 0.000 1.266 125 F HN -0.264 nan 8.300 nan 0.000 0.560 126 V N 0.050 120.144 119.914 0.300 0.000 2.551 126 V HA -0.519 3.601 4.120 -0.000 0.000 0.195 126 V C 1.951 178.121 176.094 0.127 0.000 1.151 126 V CA 2.397 64.799 62.300 0.171 0.000 1.112 126 V CB -1.030 30.881 31.823 0.146 0.000 1.174 126 V HN 0.505 nan 8.190 nan 0.000 0.487 127 M N -1.436 118.235 119.600 0.117 0.000 2.213 127 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 127 M C 2.067 178.423 176.300 0.094 0.000 1.062 127 M CA 2.238 57.597 55.300 0.098 0.000 1.105 127 M CB -1.053 31.599 32.600 0.087 0.000 1.385 127 M HN 0.653 nan 8.290 nan 0.000 0.417 128 E N 0.632 120.899 120.200 0.112 0.000 2.072 128 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 128 E C 1.180 177.834 176.600 0.090 0.000 0.982 128 E CA 1.288 57.752 56.400 0.107 0.000 0.803 128 E CB 0.188 29.980 29.700 0.154 0.000 0.755 128 E HN 0.488 nan 8.360 nan 0.000 0.453 129 S N -1.036 114.722 115.700 0.097 0.000 2.859 129 S HA 0.394 4.864 4.470 -0.000 0.000 0.245 129 S C 0.826 175.467 174.600 0.069 0.000 1.008 129 S CA 0.043 58.286 58.200 0.073 0.000 1.089 129 S CB 0.452 63.693 63.200 0.069 0.000 0.798 129 S HN 0.485 nan 8.310 nan 0.000 0.477 130 G N 1.474 110.317 108.800 0.072 0.000 2.472 130 G HA2 0.030 3.990 3.960 -0.000 0.000 0.217 130 G HA3 0.030 3.990 3.960 -0.000 0.000 0.217 130 G C 0.876 175.822 174.900 0.077 0.000 2.125 130 G CA 0.652 45.790 45.100 0.062 0.000 1.637 130 G HN 1.494 nan 8.290 nan 0.000 0.548 131 A N 0.566 123.433 122.820 0.079 0.000 4.116 131 A HA -0.342 3.978 4.320 -0.000 0.000 0.238 131 A C 1.968 179.617 177.584 0.108 0.000 0.463 131 A CA 4.882 56.974 52.037 0.092 0.000 1.097 131 A CB -1.703 17.352 19.000 0.093 0.000 1.258 131 A HN 2.808 nan 8.150 nan 0.000 0.620 132 K N -4.941 115.536 120.400 0.128 0.000 3.316 132 K HA -0.159 4.161 4.320 -0.000 0.000 0.330 132 K C 0.729 177.490 176.600 0.268 0.000 0.731 132 K CA 1.933 58.343 56.287 0.206 0.000 1.453 132 K CB -2.310 30.294 32.500 0.174 0.000 1.256 132 K HN 2.368 nan 8.250 nan 0.000 0.470 133 G N 0.123 109.033 108.800 0.184 0.000 2.660 133 G HA2 0.613 4.573 3.960 -0.000 0.000 0.294 133 G HA3 0.613 4.573 3.960 -0.000 0.000 0.294 133 G C -1.586 173.359 174.900 0.075 0.000 1.369 133 G CA -0.162 45.011 45.100 0.122 0.000 0.912 133 G HN 0.581 nan 8.290 nan 0.000 0.479 134 C N 0.589 119.903 119.300 0.023 0.000 2.891 134 C HA 0.793 5.253 4.460 -0.000 0.000 0.342 134 C C -0.971 173.991 174.990 -0.047 0.000 1.126 134 C CA -0.634 58.390 59.018 0.011 0.000 1.322 134 C CB 1.052 28.811 27.740 0.031 0.000 1.763 134 C HN 0.912 nan 8.230 nan 0.000 0.491 135 E N 4.159 124.336 120.200 -0.037 0.000 2.216 135 E HA 0.668 5.018 4.350 -0.000 0.000 0.260 135 E C -1.469 175.110 176.600 -0.036 0.000 0.880 135 E CA -0.373 55.984 56.400 -0.072 0.000 0.765 135 E CB 1.672 31.337 29.700 -0.059 0.000 1.174 135 E HN 0.612 nan 8.360 nan 0.000 0.417 136 V N 5.954 125.847 119.914 -0.036 0.000 2.547 136 V HA 0.500 4.620 4.120 -0.000 0.000 0.299 136 V C -0.010 176.081 176.094 -0.004 0.000 1.040 136 V CA -0.700 61.600 62.300 -0.001 0.000 0.913 136 V CB 1.633 33.471 31.823 0.025 0.000 0.992 136 V HN 0.719 nan 8.190 nan 0.000 0.449 137 I N 4.426 124.994 120.570 -0.002 0.000 2.500 137 I HA 0.484 4.653 4.170 -0.000 0.000 0.286 137 I C -1.237 174.877 176.117 -0.005 0.000 1.063 137 I CA -0.483 60.815 61.300 -0.004 0.000 1.062 137 I CB 1.869 39.865 38.000 -0.007 0.000 1.223 137 I HN 0.386 nan 8.210 nan 0.000 0.435 138 V N 5.591 125.500 119.914 -0.008 0.000 2.357 138 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 138 V C 0.479 176.564 176.094 -0.014 0.000 1.018 138 V CA -0.751 61.541 62.300 -0.014 0.000 0.841 138 V CB 1.377 33.186 31.823 -0.023 0.000 0.991 138 V HN 0.810 nan 8.190 nan 0.000 0.437 139 S N 4.797 120.489 115.700 -0.014 0.000 2.673 139 S HA 0.163 4.633 4.470 -0.000 0.000 0.308 139 S C 1.176 175.767 174.600 -0.014 0.000 1.246 139 S CA 0.337 58.529 58.200 -0.013 0.000 1.077 139 S CB -0.130 63.061 63.200 -0.015 0.000 0.814 139 S HN 1.408 nan 8.310 nan 0.000 0.503 140 G N 3.667 112.460 108.800 -0.012 0.000 2.711 140 G HA2 0.017 3.977 3.960 -0.000 0.000 0.367 140 G HA3 0.017 3.977 3.960 -0.000 0.000 0.367 140 G C 0.131 175.023 174.900 -0.013 0.000 1.276 140 G CA 0.113 45.206 45.100 -0.012 0.000 1.193 140 G HN 1.082 nan 8.290 nan 0.000 0.704 141 K N -1.958 118.436 120.400 -0.012 0.000 3.167 141 K HA -0.150 4.170 4.320 -0.000 0.000 0.272 141 K C 0.154 176.746 176.600 -0.013 0.000 1.137 141 K CA 0.161 56.441 56.287 -0.012 0.000 0.800 141 K CB -1.767 30.726 32.500 -0.012 0.000 1.253 141 K HN 0.321 nan 8.250 nan 0.000 0.497 142 L N 0.878 122.093 121.223 -0.015 0.000 2.380 142 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 142 L C 1.690 178.552 176.870 -0.013 0.000 1.138 142 L CA -0.105 54.725 54.840 -0.016 0.000 0.832 142 L CB 0.665 42.712 42.059 -0.020 0.000 1.124 142 L HN 0.282 nan 8.230 nan 0.000 0.454 143 R N 3.320 123.812 120.500 -0.012 0.000 3.953 143 R HA -0.270 4.070 4.340 -0.000 0.000 0.340 143 R C 0.744 177.039 176.300 -0.008 0.000 1.195 143 R CA 0.631 56.726 56.100 -0.009 0.000 0.929 143 R CB -1.208 29.087 30.300 -0.008 0.000 1.402 143 R HN 1.030 nan 8.270 nan 0.000 0.540 144 A N -1.033 121.781 122.820 -0.009 0.000 2.826 144 A HA -0.270 4.050 4.320 -0.000 0.000 0.274 144 A C 0.438 178.018 177.584 -0.007 0.000 1.443 144 A CA 2.091 54.123 52.037 -0.009 0.000 0.833 144 A CB -0.712 18.283 19.000 -0.008 0.000 1.023 144 A HN 0.553 nan 8.150 nan 0.000 0.600 145 Q N -0.440 119.356 119.800 -0.007 0.000 2.239 145 Q HA 0.520 4.860 4.340 -0.000 0.000 0.193 145 Q C 0.959 176.955 176.000 -0.006 0.000 1.004 145 Q CA -0.157 55.642 55.803 -0.006 0.000 1.040 145 Q CB 0.396 29.130 28.738 -0.006 0.000 1.149 145 Q HN 0.878 nan 8.270 nan 0.000 0.535 146 R N -0.438 120.059 120.500 -0.006 0.000 2.734 146 R HA 0.502 4.842 4.340 -0.000 0.000 0.266 146 R C -0.082 176.215 176.300 -0.006 0.000 1.044 146 R CA -0.116 55.981 56.100 -0.006 0.000 1.128 146 R CB 0.030 30.327 30.300 -0.004 0.000 1.010 146 R HN 0.470 nan 8.270 nan 0.000 0.461 147 A N 1.679 124.495 122.820 -0.006 0.000 2.520 147 A HA 0.104 4.424 4.320 -0.000 0.000 0.235 147 A C 0.175 177.756 177.584 -0.005 0.000 1.065 147 A CA 0.085 52.118 52.037 -0.007 0.000 0.764 147 A CB 0.113 19.109 19.000 -0.007 0.000 1.002 147 A HN 0.847 nan 8.150 nan 0.000 0.502 148 K N 1.771 122.168 120.400 -0.006 0.000 3.429 148 K HA 0.181 4.501 4.320 -0.000 0.000 0.166 148 K C -0.081 176.516 176.600 -0.005 0.000 1.079 148 K CA 0.072 56.357 56.287 -0.004 0.000 0.750 148 K CB 0.396 32.894 32.500 -0.004 0.000 0.883 148 K HN 0.872 nan 8.250 nan 0.000 0.549 149 S N 1.236 116.933 115.700 -0.005 0.000 2.691 149 S HA -0.101 4.369 4.470 -0.000 0.000 0.320 149 S C 0.109 174.707 174.600 -0.002 0.000 1.241 149 S CA 0.625 58.822 58.200 -0.005 0.000 1.028 149 S CB 0.162 63.359 63.200 -0.004 0.000 0.726 149 S HN 0.427 nan 8.310 nan 0.000 0.488 150 M N 3.952 123.550 119.600 -0.004 0.000 2.535 150 M HA 0.476 4.956 4.480 -0.000 0.000 0.314 150 M C 0.411 176.719 176.300 0.014 0.000 1.153 150 M CA -0.683 54.620 55.300 0.005 0.000 0.924 150 M CB 2.122 34.717 32.600 -0.008 0.000 1.710 150 M HN 0.658 nan 8.290 nan 0.000 0.451 151 K N 0.961 121.383 120.400 0.036 0.000 2.879 151 K HA 0.576 4.896 4.320 -0.000 0.000 0.287 151 K C -0.872 175.805 176.600 0.127 0.000 0.988 151 K CA -0.264 56.052 56.287 0.048 0.000 1.528 151 K CB 0.582 33.095 32.500 0.022 0.000 2.046 151 K HN 0.567 nan 8.250 nan 0.000 0.785 152 F N 0.305 120.262 119.950 0.013 0.000 2.177 152 F HA -0.076 4.451 4.527 -0.000 0.000 0.381 152 F C -1.141 174.681 175.800 0.036 0.000 1.294 152 F CA 0.243 58.269 58.000 0.044 0.000 1.154 152 F CB -0.048 39.004 39.000 0.087 0.000 3.826 152 F HN 0.396 nan 8.300 nan 0.000 0.380 153 K N 3.668 123.404 120.400 -1.107 0.000 2.572 153 K HA 0.666 4.986 4.320 -0.000 0.000 0.263 153 K C -1.706 174.379 176.600 -0.858 0.000 0.932 153 K CA 0.368 56.241 56.287 -0.691 0.000 0.838 153 K CB 1.689 34.003 32.500 -0.310 0.000 1.366 153 K HN 1.146 nan 8.250 nan 0.000 0.425 154 D N 0.087 120.188 120.400 -0.498 0.000 2.477 154 D HA 0.693 5.333 4.640 -0.000 0.000 0.234 154 D C 0.445 176.673 176.300 -0.119 0.000 1.048 154 D CA -0.194 53.647 54.000 -0.264 0.000 0.959 154 D CB 1.376 42.127 40.800 -0.080 0.000 1.408 154 D HN 0.968 nan 8.370 nan 0.000 0.496 155 G N -0.836 107.917 108.800 -0.080 0.000 2.880 155 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.617 155 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.617 155 G C 0.490 175.354 174.900 -0.061 0.000 1.493 155 G CA 0.093 45.154 45.100 -0.066 0.000 0.916 155 G HN 1.241 nan 8.290 nan 0.000 0.553 156 Y N -0.254 120.046 120.300 -0.000 0.000 1.380 156 Y HA -0.037 4.513 4.550 -0.000 0.000 0.100 156 Y C 1.873 177.772 175.900 -0.002 0.000 0.593 156 Y CA 1.904 60.008 58.100 0.007 0.000 0.345 156 Y CB -0.031 38.445 38.460 0.026 0.000 0.564 156 Y HN 1.278 nan 8.280 nan 0.000 0.820 157 M N -0.361 119.380 119.600 0.235 0.000 4.047 157 M HA -0.115 4.365 4.480 -0.000 0.000 0.157 157 M C -2.548 173.810 176.300 0.098 0.000 1.532 157 M CA -0.187 55.185 55.300 0.120 0.000 1.097 157 M CB -1.046 31.591 32.600 0.061 0.000 1.346 157 M HN 0.485 nan 8.290 nan 0.000 0.190 158 I N 2.963 123.578 120.570 0.076 0.000 2.533 158 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 158 I C 0.878 177.009 176.117 0.022 0.000 1.056 158 I CA -0.313 61.015 61.300 0.047 0.000 1.057 158 I CB 1.753 39.782 38.000 0.048 0.000 1.240 158 I HN 0.580 nan 8.210 nan 0.000 0.423 159 S N 2.586 118.289 115.700 0.006 0.000 2.414 159 S HA 0.315 4.785 4.470 -0.000 0.000 0.227 159 S C 0.856 175.448 174.600 -0.014 0.000 1.022 159 S CA 1.244 59.438 58.200 -0.011 0.000 0.958 159 S CB -0.059 63.131 63.200 -0.016 0.000 0.797 159 S HN 0.932 nan 8.310 nan 0.000 0.493 160 S N -1.186 114.512 115.700 -0.004 0.000 2.614 160 S HA 0.626 5.096 4.470 -0.000 0.000 0.275 160 S C 0.353 174.956 174.600 0.005 0.000 1.161 160 S CA -0.192 58.005 58.200 -0.004 0.000 0.969 160 S CB 1.257 64.453 63.200 -0.007 0.000 1.059 160 S HN 0.542 nan 8.310 nan 0.000 0.482 161 G N 1.617 110.420 108.800 0.006 0.000 2.130 161 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.222 161 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.222 161 G C 0.475 175.383 174.900 0.014 0.000 1.694 161 G CA 0.325 45.432 45.100 0.011 0.000 1.432 161 G HN 0.803 nan 8.290 nan 0.000 0.476 162 Q N 1.876 121.690 119.800 0.025 0.000 0.692 162 Q HA 0.102 4.442 4.340 -0.000 0.000 0.929 162 Q C -1.440 174.578 176.000 0.030 0.000 0.845 162 Q CA 1.356 57.179 55.803 0.033 0.000 0.909 162 Q CB -1.267 27.499 28.738 0.048 0.000 1.037 162 Q HN 0.579 nan 8.270 nan 0.000 0.150 163 P HA 0.207 nan 4.420 nan 0.000 0.286 163 P C 0.614 177.916 177.300 0.003 0.000 1.292 163 P CA -0.325 62.793 63.100 0.030 0.000 0.842 163 P CB 0.716 32.450 31.700 0.056 0.000 1.207 164 V N 0.559 120.462 119.914 -0.019 0.000 2.490 164 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 164 V C 1.049 177.069 176.094 -0.122 0.000 1.061 164 V CA 1.840 64.099 62.300 -0.068 0.000 1.064 164 V CB -1.465 30.318 31.823 -0.067 0.000 0.670 164 V HN 0.576 nan 8.190 nan 0.000 0.461 165 N N 0.116 118.773 118.700 -0.073 0.000 2.575 165 N HA 0.061 4.801 4.740 -0.000 0.000 0.275 165 N C 1.157 176.633 175.510 -0.056 0.000 1.202 165 N CA -0.218 52.745 53.050 -0.145 0.000 0.945 165 N CB 0.286 38.774 38.487 0.001 0.000 1.247 165 N HN 0.237 nan 8.380 nan 0.000 0.510 166 E N 0.143 120.327 120.200 -0.027 0.000 2.285 166 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 166 E C -0.621 175.952 176.600 -0.045 0.000 0.997 166 E CA 0.271 56.735 56.400 0.105 0.000 0.845 166 E CB 0.044 29.819 29.700 0.126 0.000 0.782 166 E HN 0.401 nan 8.360 nan 0.000 0.491 167 Y N -0.681 119.323 120.300 -0.494 0.000 2.908 167 Y HA -0.220 4.330 4.550 -0.000 0.000 0.107 167 Y C -0.581 175.179 175.900 -0.232 0.000 1.948 167 Y CA -0.082 57.684 58.100 -0.557 0.000 1.029 167 Y CB -1.693 36.075 38.460 -1.153 0.000 1.668 167 Y HN -0.042 nan 8.280 nan 0.000 0.326 168 I N -0.093 120.469 120.570 -0.014 0.000 2.404 168 I HA 0.464 4.633 4.170 -0.000 0.000 0.293 168 I C -0.025 176.095 176.117 0.006 0.000 0.992 168 I CA -1.121 60.187 61.300 0.014 0.000 1.149 168 I CB 1.706 39.703 38.000 -0.006 0.000 1.315 168 I HN 0.313 nan 8.210 nan 0.000 0.446 169 D N 4.802 125.224 120.400 0.036 0.000 2.264 169 D HA 0.716 5.356 4.640 -0.000 0.000 0.250 169 D C -0.672 175.640 176.300 0.019 0.000 1.113 169 D CA -0.104 53.915 54.000 0.031 0.000 0.871 169 D CB 1.134 41.965 40.800 0.051 0.000 1.167 169 D HN 0.960 nan 8.370 nan 0.000 0.447 170 A N 2.445 125.268 122.820 0.006 0.000 2.547 170 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 170 A C -0.909 176.676 177.584 0.002 0.000 1.056 170 A CA 0.002 52.041 52.037 0.004 0.000 0.688 170 A CB 1.517 20.512 19.000 -0.008 0.000 1.282 170 A HN 0.826 nan 8.150 nan 0.000 0.400 171 A N 0.477 123.301 122.820 0.006 0.000 4.258 171 A HA 0.971 5.290 4.320 -0.000 0.000 0.158 171 A C -0.377 177.209 177.584 0.003 0.000 0.780 171 A CA 0.226 52.266 52.037 0.005 0.000 1.200 171 A CB 0.090 19.098 19.000 0.014 0.000 2.104 171 A HN 2.229 nan 8.150 nan 0.000 0.922 172 V N -2.284 117.633 119.914 0.006 0.000 3.251 172 V HA 0.710 4.830 4.120 -0.000 0.000 0.279 172 V C -0.773 175.323 176.094 0.004 0.000 1.938 172 V CA -0.172 62.128 62.300 0.000 0.000 0.956 172 V CB 1.052 32.872 31.823 -0.005 0.000 1.212 172 V HN 1.781 nan 8.190 nan 0.000 0.469 173 R N -0.892 119.607 120.500 -0.002 0.000 3.221 173 R HA 0.684 5.024 4.340 -0.000 0.000 0.274 173 R C -1.119 175.173 176.300 -0.012 0.000 0.909 173 R CA 0.477 56.575 56.100 -0.004 0.000 0.803 173 R CB -0.478 29.824 30.300 0.004 0.000 1.513 173 R HN 2.419 nan 8.270 nan 0.000 0.491 174 H N -1.483 117.574 119.070 -0.020 0.000 2.985 174 H HA 0.841 5.397 4.556 -0.000 0.000 0.360 174 H C -1.256 174.048 175.328 -0.040 0.000 1.221 174 H CA -0.170 55.862 56.048 -0.027 0.000 1.121 174 H CB 2.199 31.945 29.762 -0.026 0.000 1.854 174 H HN 0.441 nan 8.280 nan 0.000 0.551 175 V N 2.528 122.417 119.914 -0.041 0.000 2.462 175 V HA 0.329 4.449 4.120 -0.000 0.000 0.288 175 V C -0.347 175.717 176.094 -0.050 0.000 1.020 175 V CA -0.360 61.907 62.300 -0.055 0.000 0.857 175 V CB 0.926 32.720 31.823 -0.049 0.000 1.013 175 V HN 0.749 nan 8.190 nan 0.000 0.431 176 L N 6.150 127.338 121.223 -0.058 0.000 2.270 176 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 176 L C 0.084 176.924 176.870 -0.050 0.000 1.059 176 L CA -0.029 54.782 54.840 -0.047 0.000 0.839 176 L CB 0.730 42.763 42.059 -0.043 0.000 1.221 176 L HN 0.478 nan 8.230 nan 0.000 0.431 177 L N 2.404 123.602 121.223 -0.040 0.000 2.855 177 L HA 0.373 4.713 4.340 -0.000 0.000 0.204 177 L C 1.758 178.611 176.870 -0.028 0.000 1.206 177 L CA -0.426 54.392 54.840 -0.036 0.000 0.942 177 L CB 0.429 42.471 42.059 -0.028 0.000 1.832 177 L HN 0.607 nan 8.230 nan 0.000 0.522 178 R N 0.226 120.712 120.500 -0.022 0.000 2.051 178 R HA -0.049 4.291 4.340 -0.000 0.000 0.225 178 R C 0.327 176.617 176.300 -0.016 0.000 1.155 178 R CA 0.961 57.051 56.100 -0.017 0.000 0.945 178 R CB 0.053 30.346 30.300 -0.013 0.000 0.840 178 R HN 0.727 nan 8.270 nan 0.000 0.432 179 Q N 0.129 119.920 119.800 -0.015 0.000 2.626 179 Q HA 0.503 4.843 4.340 -0.000 0.000 0.239 179 Q C -0.826 175.165 176.000 -0.015 0.000 1.101 179 Q CA -0.363 55.432 55.803 -0.013 0.000 0.918 179 Q CB 1.580 30.312 28.738 -0.010 0.000 1.151 179 Q HN 0.488 nan 8.270 nan 0.000 0.531 180 G N 0.121 108.911 108.800 -0.017 0.000 2.402 180 G HA2 0.012 3.972 3.960 -0.000 0.000 0.666 180 G HA3 0.012 3.972 3.960 -0.000 0.000 0.666 180 G C -1.112 173.776 174.900 -0.020 0.000 1.402 180 G CA -0.916 44.174 45.100 -0.017 0.000 0.920 180 G HN 0.323 nan 8.290 nan 0.000 0.651 181 V N 1.351 121.253 119.914 -0.019 0.000 2.785 181 V HA 0.689 4.809 4.120 -0.000 0.000 0.300 181 V C 0.739 176.820 176.094 -0.022 0.000 1.062 181 V CA -0.492 61.795 62.300 -0.022 0.000 1.029 181 V CB 1.584 33.395 31.823 -0.020 0.000 1.024 181 V HN 0.672 nan 8.190 nan 0.000 0.477 182 L N 3.754 124.962 121.223 -0.025 0.000 2.470 182 L HA 0.420 4.760 4.340 -0.000 0.000 0.253 182 L C 1.258 178.115 176.870 -0.022 0.000 1.163 182 L CA -0.373 54.454 54.840 -0.023 0.000 0.932 182 L CB 0.862 42.907 42.059 -0.025 0.000 1.213 182 L HN 0.882 nan 8.230 nan 0.000 0.485 183 G N 3.198 111.987 108.800 -0.019 0.000 2.410 183 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.660 183 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.660 183 G C 0.301 175.193 174.900 -0.014 0.000 1.049 183 G CA 1.115 46.206 45.100 -0.016 0.000 1.061 183 G HN 0.883 nan 8.290 nan 0.000 0.778 184 I N -5.802 114.762 120.570 -0.010 0.000 1.557 184 I HA 0.212 4.382 4.170 -0.000 0.000 0.311 184 I C -1.907 174.208 176.117 -0.003 0.000 3.201 184 I CA -0.715 60.582 61.300 -0.006 0.000 1.058 184 I CB -0.041 37.958 38.000 -0.003 0.000 2.584 184 I HN 0.629 nan 8.210 nan 0.000 0.696 185 K N 4.177 124.577 120.400 -0.000 0.000 2.556 185 K HA 0.406 4.726 4.320 -0.000 0.000 0.322 185 K C -0.853 175.749 176.600 0.003 0.000 1.420 185 K CA -0.356 55.932 56.287 0.001 0.000 1.044 185 K CB 1.806 34.303 32.500 -0.004 0.000 1.427 185 K HN 0.886 nan 8.250 nan 0.000 0.509 186 V N -0.469 119.452 119.914 0.011 0.000 2.572 186 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 186 V C -0.197 175.907 176.094 0.017 0.000 1.039 186 V CA -0.067 62.244 62.300 0.018 0.000 1.055 186 V CB 0.583 32.425 31.823 0.032 0.000 0.969 186 V HN 0.536 nan 8.190 nan 0.000 0.482 187 K N 5.114 125.523 120.400 0.015 0.000 2.426 187 K HA 0.853 5.173 4.320 -0.000 0.000 0.251 187 K C -1.272 175.345 176.600 0.029 0.000 0.941 187 K CA -0.722 55.575 56.287 0.018 0.000 0.808 187 K CB 2.631 35.136 32.500 0.008 0.000 1.265 187 K HN 0.763 nan 8.250 nan 0.000 0.432 188 I N 1.712 122.307 120.570 0.042 0.000 2.722 188 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 188 I C -1.298 174.864 176.117 0.074 0.000 1.267 188 I CA -0.641 60.695 61.300 0.060 0.000 1.036 188 I CB 2.277 40.318 38.000 0.069 0.000 1.281 188 I HN 0.524 nan 8.210 nan 0.000 0.423 189 M N 7.304 126.959 119.600 0.093 0.000 2.067 189 M HA 0.551 5.031 4.480 -0.000 0.000 0.286 189 M C -1.704 174.684 176.300 0.147 0.000 0.922 189 M CA -0.337 55.037 55.300 0.123 0.000 0.937 189 M CB 1.690 34.359 32.600 0.115 0.000 1.550 189 M HN 0.777 nan 8.290 nan 0.000 0.433 190 L N 3.824 125.158 121.223 0.185 0.000 2.931 190 L HA 0.682 5.022 4.340 -0.000 0.000 0.225 190 L C -0.538 176.437 176.870 0.174 0.000 1.998 190 L CA -0.516 54.412 54.840 0.148 0.000 2.541 190 L CB 1.064 43.189 42.059 0.110 0.000 2.490 190 L HN 0.729 nan 8.230 nan 0.000 0.610 191 D N -1.810 118.656 120.400 0.109 0.000 2.539 191 D HA 0.218 4.857 4.640 -0.000 0.000 0.276 191 D C -1.291 175.138 176.300 0.216 0.000 1.206 191 D CA -0.310 53.706 54.000 0.027 0.000 1.081 191 D CB 0.876 41.631 40.800 -0.075 0.000 1.142 191 D HN 0.255 nan 8.370 nan 0.000 0.595 192 W N -0.570 120.582 121.300 -0.248 0.000 3.060 192 W HA 0.189 4.849 4.660 -0.000 0.000 0.346 192 W C -0.640 175.692 176.519 -0.311 0.000 1.194 192 W CA -0.901 56.163 57.345 -0.469 0.000 1.105 192 W CB -0.374 28.537 29.460 -0.915 0.000 1.487 192 W HN 0.294 nan 8.180 nan 0.000 0.592 193 D N 1.264 121.627 120.400 -0.062 0.000 2.412 193 D HA 0.058 4.698 4.640 -0.000 0.000 0.257 193 D C -2.073 174.246 176.300 0.031 0.000 1.217 193 D CA -0.821 53.191 54.000 0.020 0.000 0.897 193 D CB 0.282 41.128 40.800 0.076 0.000 1.132 193 D HN -0.224 nan 8.370 nan 0.000 0.493 194 P HA -0.083 nan 4.420 nan 0.000 0.235 194 P C 0.282 177.588 177.300 0.011 0.000 1.080 194 P CA 0.743 63.852 63.100 0.015 0.000 1.096 194 P CB 0.083 31.793 31.700 0.016 0.000 1.085 195 K N 1.703 122.104 120.400 0.001 0.000 2.398 195 K HA 0.264 4.584 4.320 -0.000 0.000 0.176 195 K C 0.120 176.708 176.600 -0.020 0.000 1.870 195 K CA 0.469 56.754 56.287 -0.003 0.000 1.038 195 K CB 0.329 32.837 32.500 0.012 0.000 1.717 195 K HN 0.514 nan 8.250 nan 0.000 0.546 196 G N 1.801 110.577 108.800 -0.040 0.000 3.039 196 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 196 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 196 G C -0.328 174.522 174.900 -0.083 0.000 1.066 196 G CA 0.067 45.117 45.100 -0.083 0.000 0.774 196 G HN 0.086 nan 8.290 nan 0.000 0.591 197 K N 0.708 121.009 120.400 -0.164 0.000 1.914 197 K HA -0.058 4.262 4.320 -0.000 0.000 0.077 197 K C 0.790 177.132 176.600 -0.430 0.000 1.362 197 K CA -0.739 55.465 56.287 -0.138 0.000 0.451 197 K CB -0.507 32.031 32.500 0.064 0.000 3.417 197 K HN 0.573 nan 8.250 nan 0.000 0.681 198 L N 0.995 121.793 121.223 -0.709 0.000 2.720 198 L HA -0.065 4.275 4.340 -0.000 0.000 0.289 198 L C 1.333 177.682 176.870 -0.868 0.000 1.232 198 L CA 2.000 56.197 54.840 -1.071 0.000 0.915 198 L CB -0.038 41.644 42.059 -0.628 0.000 1.184 198 L HN 0.574 nan 8.230 nan 0.000 0.491 199 G N 1.912 110.060 108.800 -1.087 0.000 4.956 199 G HA2 0.339 4.299 3.960 -0.000 0.000 0.263 199 G HA3 0.339 4.299 3.960 -0.000 0.000 0.263 199 G C -0.519 174.361 174.900 -0.034 0.000 0.958 199 G CA 0.652 45.559 45.100 -0.323 0.000 0.749 199 G HN 0.720 nan 8.290 nan 0.000 0.356 200 P HA 0.060 nan 4.420 nan 0.000 0.250 200 P C 0.875 178.268 177.300 0.155 0.000 0.775 200 P CA 2.986 66.158 63.100 0.120 0.000 1.105 200 P CB -0.356 nan 31.700 nan 0.000 0.784 201 T N -2.671 111.916 114.554 0.056 0.000 3.038 201 T HA 0.671 5.021 4.350 -0.000 0.000 0.344 201 T C 0.178 174.897 174.700 0.031 0.000 1.054 201 T CA 0.909 63.036 62.100 0.044 0.000 1.092 201 T CB -0.247 nan 68.868 nan 0.000 1.031 201 T HN 0.843 nan 8.240 nan 0.000 0.482 202 T N 2.321 116.900 114.554 0.042 0.000 2.906 202 T HA 0.583 4.933 4.350 -0.000 0.000 0.329 202 T C -0.024 174.690 174.700 0.024 0.000 1.091 202 T CA 0.341 62.460 62.100 0.031 0.000 1.127 202 T CB -1.252 nan 68.868 nan 0.000 1.035 202 T HN 0.908 nan 8.240 nan 0.000 0.547 203 P HA 0.673 nan 4.420 nan 0.000 0.271 203 P C -0.133 177.171 177.300 0.006 0.000 1.233 203 P CA 0.702 63.810 63.100 0.013 0.000 0.795 203 P CB -0.110 nan 31.700 nan 0.000 0.936 204 L N 1.115 122.338 121.223 0.000 0.000 2.262 204 L HA 0.805 5.145 4.340 -0.000 0.000 0.288 204 L C -0.482 176.381 176.870 -0.011 0.000 1.035 204 L CA -0.671 54.161 54.840 -0.012 0.000 0.820 204 L CB -0.184 nan 42.059 nan 0.000 1.204 204 L HN 1.005 nan 8.230 nan 0.000 0.424 205 P HA 0.926 nan 4.420 nan 0.000 0.283 205 P C -0.423 176.870 177.300 -0.013 0.000 1.278 205 P CA 0.478 63.573 63.100 -0.007 0.000 0.834 205 P CB 1.206 nan 31.700 nan 0.000 1.150 206 D N -3.319 117.075 120.400 -0.009 0.000 2.719 206 D HA 0.598 5.238 4.640 -0.000 0.000 0.220 206 D C -0.262 176.033 176.300 -0.007 0.000 0.947 206 D CA 0.309 54.303 54.000 -0.011 0.000 0.893 206 D CB -0.670 nan 40.800 nan 0.000 3.712 206 D HN 1.153 nan 8.370 nan 0.000 0.469 207 L N -0.361 120.858 121.223 -0.006 0.000 2.692 207 L HA 1.103 5.443 4.340 -0.000 0.000 0.213 207 L C 1.598 178.465 176.870 -0.006 0.000 1.546 207 L CA 1.257 56.094 54.840 -0.005 0.000 2.855 207 L CB -0.950 nan 42.059 nan 0.000 2.652 207 L HN 2.711 nan 8.230 nan 0.000 0.901 208 V N -3.868 116.043 119.914 -0.005 0.000 3.301 208 V HA 0.707 4.827 4.120 -0.000 0.000 0.291 208 V C 0.685 176.777 176.094 -0.004 0.000 1.549 208 V CA 0.988 63.285 62.300 -0.005 0.000 1.061 208 V CB 0.772 nan 31.823 nan 0.000 1.154 208 V HN 1.565 nan 8.190 nan 0.000 0.466 209 T N -0.336 114.216 114.554 -0.004 0.000 3.146 209 T HA 0.916 5.265 4.350 -0.000 0.000 0.235 209 T C 0.905 175.603 174.700 -0.002 0.000 0.985 209 T CA 2.632 64.730 62.100 -0.003 0.000 1.265 209 T CB 0.066 nan 68.868 nan 0.000 0.946 209 T HN 2.715 nan 8.240 nan 0.000 0.418 210 I N -1.730 118.839 120.570 -0.003 0.000 2.741 210 I HA 0.604 4.774 4.170 -0.000 0.000 0.288 210 I C 0.548 176.664 176.117 -0.003 0.000 1.482 210 I CA 0.347 61.645 61.300 -0.002 0.000 1.050 210 I CB -0.124 nan 38.000 nan 0.000 1.388 210 I HN 1.912 nan 8.210 nan 0.000 0.428 211 H N 0.377 119.445 119.070 -0.003 0.000 3.628 211 H HA -0.028 4.528 4.556 -0.000 0.000 0.173 211 H C 0.641 175.968 175.328 -0.002 0.000 0.941 211 H CA 2.380 58.427 56.048 -0.002 0.000 1.224 211 H CB -2.572 nan 29.762 nan 0.000 0.992 211 H HN 2.505 nan 8.280 nan 0.000 0.383 212 P HA 0.461 nan 4.420 nan 0.000 0.214 212 P C -0.001 177.298 177.300 -0.001 0.000 1.163 212 P CA 3.989 67.089 63.100 -0.001 0.000 0.883 212 P CB -0.819 nan 31.700 nan 0.000 0.788 213 P HA 0.459 nan 4.420 nan 0.000 0.535 213 P C 0.239 177.538 177.300 -0.002 0.000 0.725 213 P CA 1.545 64.644 63.100 -0.002 0.000 2.508 213 P CB -0.240 nan 31.700 nan 0.000 1.141 214 K N -0.424 119.975 120.400 -0.002 0.000 3.985 214 K HA 0.314 4.634 4.320 -0.000 0.000 0.274 214 K C 0.138 176.737 176.600 -0.002 0.000 0.799 214 K CA 2.586 58.872 56.287 -0.002 0.000 0.661 214 K CB -2.808 nan 32.500 nan 0.000 1.778 214 K HN 2.246 nan 8.250 nan 0.000 0.429 215 E N -4.151 116.048 120.200 -0.002 0.000 6.277 215 E HA 0.680 5.030 4.350 -0.000 0.000 0.460 215 E C -0.285 176.313 176.600 -0.003 0.000 0.908 215 E CA 0.995 57.394 56.400 -0.003 0.000 2.461 215 E CB -2.241 nan 29.700 nan 0.000 0.852 215 E HN 2.829 nan 8.360 nan 0.000 0.342 216 E N -1.609 118.590 120.200 -0.003 0.000 4.548 216 E HA 0.739 5.089 4.350 -0.000 0.000 0.394 216 E C -0.091 176.507 176.600 -0.004 0.000 1.144 216 E CA 1.108 57.506 56.400 -0.004 0.000 1.628 216 E CB -1.402 nan 29.700 nan 0.000 0.985 216 E HN 3.058 nan 8.360 nan 0.000 0.501 217 N N -1.375 117.323 118.700 -0.005 0.000 6.303 217 N HA 0.760 5.500 4.740 -0.000 0.000 0.211 217 N C 0.111 175.617 175.510 -0.005 0.000 1.225 217 N CA 1.138 54.185 53.050 -0.005 0.000 1.278 217 N CB -1.116 nan 38.487 nan 0.000 1.607 217 N HN 2.919 nan 8.380 nan 0.000 0.602 218 E N -1.871 118.326 120.200 -0.006 0.000 4.917 218 E HA 0.783 5.132 4.350 -0.000 0.000 0.379 218 E C 0.086 176.681 176.600 -0.008 0.000 1.088 218 E CA 0.794 57.190 56.400 -0.006 0.000 0.774 218 E CB -1.314 nan 29.700 nan 0.000 1.116 218 E HN 2.965 nan 8.360 nan 0.000 0.628 219 L N 0.000 121.219 121.223 -0.007 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 219 L CB 0.000 nan 42.059 nan 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502