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 2rd7_1_C DATA FIRST_RESID 15 DATA SEQUENCE TIQPKANFDA QQFAGTWLLV AVGSACRFLQ EXXXRAEATT LHVAPQGTXM DATA SEQUENCE AVSTFRKLDG IcWQVRQLYX DTGVLGRFLL QXRDARGAVH VVVAETDYQS DATA SEQUENCE FAVLYLERAG XLSVKLYARS LPVSDSVLSG FEQRVQEAHL TEDQIFYFPK DATA SEQUENCE YGFcEAADQF HVLDEV 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.591 174.700 -0.182 0.000 1.109 15 T CA 0.000 62.019 62.100 -0.136 0.000 1.349 15 T CB 0.000 68.796 68.868 -0.120 0.000 0.612 16 I N 3.670 124.087 120.570 -0.255 0.000 2.416 16 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 16 I C 0.100 176.048 176.117 -0.281 0.000 1.051 16 I CA -0.130 60.948 61.300 -0.370 0.000 1.375 16 I CB 0.813 38.404 38.000 -0.681 0.000 1.407 16 I HN 0.414 nan 8.210 nan 0.000 0.516 17 Q N 7.673 127.335 119.800 -0.229 0.000 2.235 17 Q HA 0.426 4.766 4.340 -0.000 0.000 0.250 17 Q C -2.152 173.746 176.000 -0.171 0.000 0.909 17 Q CA -1.804 53.897 55.803 -0.169 0.000 0.910 17 Q CB 1.045 29.714 28.738 -0.115 0.000 1.223 17 Q HN 0.366 nan 8.270 nan 0.000 0.432 18 P HA 0.068 nan 4.420 nan 0.000 0.274 18 P C -0.213 177.030 177.300 -0.095 0.000 1.231 18 P CA -0.407 62.590 63.100 -0.172 0.000 0.790 18 P CB 0.825 32.385 31.700 -0.233 0.000 0.951 19 K N 1.221 121.580 120.400 -0.069 0.000 2.511 19 K HA 0.038 4.358 4.320 -0.000 0.000 0.277 19 K C 0.122 176.758 176.600 0.060 0.000 1.025 19 K CA 0.024 56.321 56.287 0.017 0.000 1.112 19 K CB -0.057 32.487 32.500 0.073 0.000 0.859 19 K HN 0.551 nan 8.250 nan 0.000 0.485 20 A N 5.208 128.056 122.820 0.048 0.000 2.491 20 A HA 0.083 4.403 4.320 -0.000 0.000 0.261 20 A C 0.043 177.684 177.584 0.094 0.000 1.101 20 A CA -0.133 51.935 52.037 0.052 0.000 0.772 20 A CB -0.002 19.017 19.000 0.033 0.000 1.043 20 A HN 1.010 nan 8.150 nan 0.000 0.501 21 N N 0.115 118.874 118.700 0.099 0.000 2.862 21 N HA -0.169 4.571 4.740 -0.000 0.000 0.246 21 N C -0.502 175.107 175.510 0.164 0.000 1.111 21 N CA 0.846 53.959 53.050 0.104 0.000 0.688 21 N CB -1.616 36.916 38.487 0.076 0.000 1.018 21 N HN 0.738 nan 8.380 nan 0.000 0.556 22 F N 2.035 122.024 119.950 0.064 0.000 2.571 22 F HA 0.136 4.663 4.527 -0.001 0.000 0.384 22 F C 0.666 176.538 175.800 0.120 0.000 1.058 22 F CA -0.133 57.943 58.000 0.127 0.000 1.200 22 F CB 0.452 39.469 39.000 0.029 0.000 1.077 22 F HN -0.006 nan 8.300 nan 0.000 0.558 23 D N 5.503 125.489 120.400 -0.689 0.000 2.412 23 D HA 0.333 4.972 4.640 -0.000 0.000 0.224 23 D C 0.721 176.458 176.300 -0.938 0.000 1.093 23 D CA 0.127 53.718 54.000 -0.682 0.000 0.850 23 D CB 1.510 41.925 40.800 -0.642 0.000 1.046 23 D HN 0.706 nan 8.370 nan 0.000 0.507 24 A N 3.732 126.209 122.820 -0.573 0.000 2.019 24 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 24 A C 1.852 179.400 177.584 -0.060 0.000 1.164 24 A CA 1.264 53.201 52.037 -0.167 0.000 0.644 24 A CB -0.205 18.875 19.000 0.134 0.000 0.805 24 A HN 0.526 nan 8.150 nan 0.000 0.449 25 Q N 0.061 119.770 119.800 -0.151 0.000 2.083 25 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 25 Q C 2.001 177.923 176.000 -0.130 0.000 0.969 25 Q CA 2.055 57.793 55.803 -0.109 0.000 0.838 25 Q CB -0.386 28.281 28.738 -0.119 0.000 0.900 25 Q HN 0.740 nan 8.270 nan 0.000 0.436 26 Q N -1.362 118.279 119.800 -0.264 0.000 2.378 26 Q HA -0.028 4.311 4.340 -0.000 0.000 0.205 26 Q C 1.201 177.202 176.000 0.002 0.000 0.954 26 Q CA 0.489 56.133 55.803 -0.264 0.000 0.901 26 Q CB 0.051 28.395 28.738 -0.656 0.000 0.981 26 Q HN 0.334 nan 8.270 nan 0.000 0.483 27 F N 1.178 121.100 119.950 -0.046 0.000 2.780 27 F HA 0.207 4.733 4.527 -0.001 0.000 0.299 27 F C 0.872 176.846 175.800 0.291 0.000 1.146 27 F CA -0.448 57.746 58.000 0.323 0.000 1.428 27 F CB -0.017 39.194 39.000 0.352 0.000 1.115 27 F HN -0.142 nan 8.300 nan 0.000 0.583 28 A N 0.436 123.299 122.820 0.072 0.000 2.448 28 A HA 0.507 4.826 4.320 -0.000 0.000 0.239 28 A C 0.989 178.429 177.584 -0.240 0.000 1.080 28 A CA 0.604 52.599 52.037 -0.070 0.000 0.779 28 A CB -0.818 18.151 19.000 -0.052 0.000 1.026 28 A HN 0.995 nan 8.150 nan 0.000 0.499 29 G N -0.568 107.954 108.800 -0.465 0.000 2.416 29 G HA2 0.158 4.118 3.960 -0.000 0.000 0.203 29 G HA3 0.158 4.118 3.960 -0.000 0.000 0.203 29 G C -0.256 174.135 174.900 -0.848 0.000 1.227 29 G CA -0.173 44.523 45.100 -0.673 0.000 1.041 29 G HN 1.386 nan 8.290 nan 0.000 0.546 30 T N 0.781 114.991 114.554 -0.574 0.000 2.771 30 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 30 T C -0.961 173.405 174.700 -0.557 0.000 0.982 30 T CA 0.219 62.117 62.100 -0.336 0.000 0.978 30 T CB 0.979 69.777 68.868 -0.117 0.000 0.930 30 T HN 0.505 nan 8.240 nan 0.000 0.447 31 W N 2.652 123.832 121.300 -0.200 0.000 2.736 31 W HA 0.623 5.282 4.660 -0.001 0.000 0.335 31 W C -0.832 175.704 176.519 0.029 0.000 1.059 31 W CA -1.011 56.259 57.345 -0.125 0.000 1.226 31 W CB 1.177 30.469 29.460 -0.279 0.000 1.416 31 W HN 0.354 nan 8.180 nan 0.000 0.505 32 L N 4.384 125.801 121.223 0.322 0.000 2.275 32 L HA 0.404 4.744 4.340 -0.000 0.000 0.288 32 L C -0.135 176.955 176.870 0.367 0.000 1.046 32 L CA -1.228 53.771 54.840 0.264 0.000 0.805 32 L CB 0.634 42.746 42.059 0.089 0.000 1.193 32 L HN 0.209 nan 8.230 nan 0.000 0.426 33 L N 4.055 125.435 121.223 0.263 0.000 2.418 33 L HA 0.123 4.463 4.340 -0.000 0.000 0.274 33 L C 0.502 177.332 176.870 -0.066 0.000 1.135 33 L CA 0.648 55.389 54.840 -0.166 0.000 0.870 33 L CB 1.317 43.149 42.059 -0.378 0.000 1.154 33 L HN 0.461 nan 8.230 nan 0.000 0.462 34 V N 4.579 124.390 119.914 -0.172 0.000 2.690 34 V HA 0.540 4.659 4.120 -0.000 0.000 0.240 34 V C 0.672 176.765 176.094 -0.002 0.000 1.078 34 V CA 0.818 63.115 62.300 -0.006 0.000 1.102 34 V CB -0.095 31.699 31.823 -0.049 0.000 0.800 34 V HN 0.921 nan 8.190 nan 0.000 0.479 35 A N -0.776 121.883 122.820 -0.268 0.000 2.605 35 A HA 0.721 5.041 4.320 -0.000 0.000 0.294 35 A C -1.674 175.781 177.584 -0.216 0.000 1.062 35 A CA -0.336 51.543 52.037 -0.264 0.000 0.682 35 A CB 1.891 20.451 19.000 -0.734 0.000 1.278 35 A HN 0.001 nan 8.150 nan 0.000 0.410 36 V N 0.701 120.692 119.914 0.129 0.000 2.588 36 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 36 V C 0.637 176.909 176.094 0.297 0.000 1.042 36 V CA -0.086 62.337 62.300 0.206 0.000 0.877 36 V CB 1.958 33.928 31.823 0.244 0.000 0.996 36 V HN 1.441 nan 8.190 nan 0.000 0.425 37 G N 1.853 110.803 108.800 0.251 0.000 2.322 37 G HA2 0.603 4.563 3.960 -0.000 0.000 0.309 37 G HA3 0.603 4.563 3.960 -0.000 0.000 0.309 37 G C -0.510 174.460 174.900 0.117 0.000 1.121 37 G CA -0.257 44.892 45.100 0.083 0.000 0.886 37 G HN 0.737 nan 8.290 nan 0.000 0.447 38 S N -0.115 115.693 115.700 0.181 0.000 2.578 38 S HA 0.478 4.948 4.470 -0.000 0.000 0.285 38 S C 0.313 175.038 174.600 0.209 0.000 1.126 38 S CA 0.188 58.497 58.200 0.182 0.000 0.878 38 S CB 1.205 64.517 63.200 0.188 0.000 1.091 38 S HN 1.374 nan 8.310 nan 0.000 0.450 39 A N 2.203 125.100 122.820 0.129 0.000 2.359 39 A HA 0.313 4.633 4.320 -0.000 0.000 0.240 39 A C 0.607 178.239 177.584 0.081 0.000 1.306 39 A CA -0.132 51.972 52.037 0.112 0.000 0.898 39 A CB -1.070 17.978 19.000 0.079 0.000 0.956 39 A HN 0.800 nan 8.150 nan 0.000 0.497 40 C N 0.223 119.565 119.300 0.071 0.000 2.592 40 C HA 0.339 4.799 4.460 -0.000 0.000 0.408 40 C C 2.370 177.348 174.990 -0.020 0.000 1.436 40 C CA 0.502 59.527 59.018 0.013 0.000 1.595 40 C CB -0.709 27.019 27.740 -0.021 0.000 2.487 40 C HN 0.786 nan 8.230 nan 0.000 0.610 41 R N 2.354 122.845 120.500 -0.017 0.000 2.091 41 R HA -0.077 4.262 4.340 -0.000 0.000 0.238 41 R C 2.371 178.630 176.300 -0.068 0.000 1.136 41 R CA 2.660 58.745 56.100 -0.025 0.000 0.959 41 R CB -1.722 28.570 30.300 -0.014 0.000 0.856 41 R HN 1.042 nan 8.270 nan 0.000 0.437 42 F N 0.898 120.799 119.950 -0.082 0.000 2.065 42 F HA 0.012 4.538 4.527 -0.000 0.000 0.298 42 F C 2.657 178.335 175.800 -0.204 0.000 1.112 42 F CA 1.983 59.917 58.000 -0.111 0.000 1.212 42 F CB -0.988 37.959 39.000 -0.089 0.000 0.975 42 F HN 0.241 nan 8.300 nan 0.000 0.476 43 L N -0.003 121.021 121.223 -0.332 0.000 2.362 43 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 43 L C 2.977 179.341 176.870 -0.844 0.000 1.134 43 L CA 1.244 55.646 54.840 -0.731 0.000 0.807 43 L CB -0.881 40.509 42.059 -1.115 0.000 0.927 43 L HN 0.643 nan 8.230 nan 0.000 0.447 44 Q N 0.365 119.952 119.800 -0.356 0.000 2.402 44 Q HA 0.168 4.508 4.340 -0.000 0.000 0.206 44 Q C 1.246 177.238 176.000 -0.013 0.000 0.919 44 Q CA 0.880 56.662 55.803 -0.035 0.000 0.923 44 Q CB -0.736 28.066 28.738 0.106 0.000 1.048 44 Q HN 0.608 nan 8.270 nan 0.000 0.515 50 A N 3.083 125.800 122.820 -0.170 0.000 2.322 50 A HA 0.572 4.892 4.320 -0.000 0.000 0.269 50 A C -0.405 177.133 177.584 -0.078 0.000 1.094 50 A CA -0.395 51.516 52.037 -0.209 0.000 0.807 50 A CB 0.669 19.320 19.000 -0.582 0.000 1.047 50 A HN 0.672 nan 8.150 nan 0.000 0.487 51 E N 0.284 120.526 120.200 0.070 0.000 2.227 51 E HA 0.512 4.862 4.350 -0.000 0.000 0.268 51 E C -0.244 176.425 176.600 0.115 0.000 0.907 51 E CA -0.625 55.809 56.400 0.058 0.000 0.786 51 E CB 1.926 31.678 29.700 0.086 0.000 1.191 51 E HN 0.775 nan 8.360 nan 0.000 0.411 52 A N 2.048 124.819 122.820 -0.082 0.000 2.548 52 A HA 0.285 4.605 4.320 -0.000 0.000 0.247 52 A C -0.067 177.578 177.584 0.102 0.000 1.067 52 A CA 0.447 52.349 52.037 -0.226 0.000 0.757 52 A CB -0.163 18.327 19.000 -0.851 0.000 0.996 52 A HN 0.418 nan 8.150 nan 0.000 0.504 53 T N 2.067 116.793 114.554 0.287 0.000 2.881 53 T HA 0.658 5.007 4.350 -0.000 0.000 0.290 53 T C -0.172 174.783 174.700 0.424 0.000 1.000 53 T CA -0.072 62.212 62.100 0.307 0.000 0.978 53 T CB 1.556 70.490 68.868 0.111 0.000 0.997 53 T HN 0.971 nan 8.240 nan 0.000 0.443 54 T N 0.971 115.763 114.554 0.397 0.000 2.861 54 T HA 0.754 5.104 4.350 -0.000 0.000 0.287 54 T C -0.982 173.910 174.700 0.320 0.000 1.003 54 T CA -0.862 61.428 62.100 0.316 0.000 0.977 54 T CB 1.335 70.310 68.868 0.179 0.000 0.996 54 T HN 0.284 nan 8.240 nan 0.000 0.448 55 L N 2.587 123.962 121.223 0.253 0.000 2.296 55 L HA 0.564 4.904 4.340 -0.000 0.000 0.286 55 L C -0.646 176.323 176.870 0.165 0.000 1.023 55 L CA -0.455 54.483 54.840 0.164 0.000 0.812 55 L CB 1.271 43.311 42.059 -0.031 0.000 1.223 55 L HN 0.914 nan 8.230 nan 0.000 0.421 56 H N 2.734 121.875 119.070 0.117 0.000 2.481 56 H HA 0.721 5.276 4.556 -0.000 0.000 0.333 56 H C -1.318 174.012 175.328 0.003 0.000 1.066 56 H CA -0.489 55.596 56.048 0.063 0.000 1.209 56 H CB 1.432 31.255 29.762 0.102 0.000 1.445 56 H HN 0.340 nan 8.280 nan 0.000 0.488 57 V N 3.911 123.629 119.914 -0.327 0.000 2.487 57 V HA 0.730 4.850 4.120 -0.000 0.000 0.298 57 V C -0.465 175.550 176.094 -0.130 0.000 1.028 57 V CA -0.515 61.677 62.300 -0.180 0.000 0.860 57 V CB 1.359 33.097 31.823 -0.142 0.000 0.991 57 V HN 0.957 nan 8.190 nan 0.000 0.427 58 A N 6.997 129.804 122.820 -0.023 0.000 2.374 58 A HA 0.930 5.250 4.320 -0.000 0.000 0.305 58 A C -2.925 174.669 177.584 0.017 0.000 1.053 58 A CA -1.828 50.220 52.037 0.018 0.000 0.726 58 A CB 1.865 20.901 19.000 0.060 0.000 1.229 58 A HN 0.568 nan 8.150 nan 0.000 0.431 59 P HA 0.210 nan 4.420 nan 0.000 0.271 59 P C -0.946 176.377 177.300 0.038 0.000 1.220 59 P CA 0.211 63.341 63.100 0.050 0.000 0.768 59 P CB 0.824 32.559 31.700 0.059 0.000 0.848 60 Q N 1.625 121.451 119.800 0.042 0.000 2.394 60 Q HA 0.489 4.829 4.340 -0.000 0.000 0.261 60 Q C 0.955 176.987 176.000 0.052 0.000 1.023 60 Q CA 0.333 56.159 55.803 0.038 0.000 0.720 60 Q CB 0.744 29.500 28.738 0.030 0.000 1.241 60 Q HN 0.774 nan 8.270 nan 0.000 0.483 61 G N 2.161 110.990 108.800 0.048 0.000 5.306 61 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.318 61 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.318 61 G C 0.596 175.540 174.900 0.073 0.000 1.413 61 G CA 0.174 45.307 45.100 0.055 0.000 0.981 61 G HN 1.556 nan 8.290 nan 0.000 0.788 65 A N 2.957 125.726 122.820 -0.086 0.000 2.362 65 A HA 0.722 5.042 4.320 -0.000 0.000 0.276 65 A C -0.333 177.163 177.584 -0.146 0.000 1.153 65 A CA -0.359 51.628 52.037 -0.083 0.000 0.813 65 A CB 0.363 19.352 19.000 -0.018 0.000 1.081 65 A HN 0.588 nan 8.150 nan 0.000 0.507 66 V N 3.057 122.849 119.914 -0.203 0.000 2.447 66 V HA 0.306 4.426 4.120 -0.000 0.000 0.292 66 V C 0.086 176.103 176.094 -0.128 0.000 1.021 66 V CA -0.417 61.719 62.300 -0.273 0.000 0.850 66 V CB 1.489 32.897 31.823 -0.691 0.000 1.005 66 V HN 0.836 nan 8.190 nan 0.000 0.426 67 S N 3.103 118.785 115.700 -0.029 0.000 2.438 67 S HA 0.557 5.027 4.470 -0.000 0.000 0.293 67 S C 0.224 174.842 174.600 0.030 0.000 1.141 67 S CA -0.319 57.864 58.200 -0.029 0.000 1.080 67 S CB 1.156 64.384 63.200 0.046 0.000 0.978 67 S HN 0.777 nan 8.310 nan 0.000 0.479 68 T N 4.303 118.823 114.554 -0.056 0.000 2.794 68 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 68 T C -0.682 173.999 174.700 -0.032 0.000 0.987 68 T CA -0.225 61.914 62.100 0.066 0.000 0.993 68 T CB 0.201 69.111 68.868 0.069 0.000 0.939 68 T HN 0.350 nan 8.240 nan 0.000 0.449 69 F N 3.282 123.320 119.950 0.147 0.000 2.469 69 F HA 0.755 5.282 4.527 -0.000 0.000 0.332 69 F C 0.699 176.613 175.800 0.190 0.000 1.103 69 F CA -0.975 57.125 58.000 0.168 0.000 0.979 69 F CB 1.631 40.720 39.000 0.147 0.000 1.137 69 F HN 0.529 nan 8.300 nan 0.000 0.463 70 R N 0.864 121.578 120.500 0.356 0.000 2.753 70 R HA 0.458 4.797 4.340 -0.000 0.000 0.272 70 R C -2.085 174.373 176.300 0.265 0.000 1.034 70 R CA -1.337 54.925 56.100 0.271 0.000 0.869 70 R CB 1.208 31.634 30.300 0.210 0.000 1.264 70 R HN 0.441 nan 8.270 nan 0.000 0.481 71 K N 0.570 121.092 120.400 0.204 0.000 2.090 71 K HA 0.554 4.873 4.320 -0.000 0.000 0.250 71 K C -1.014 175.702 176.600 0.195 0.000 1.004 71 K CA -0.797 55.615 56.287 0.207 0.000 0.919 71 K CB 0.830 33.408 32.500 0.130 0.000 1.045 71 K HN 0.435 nan 8.250 nan 0.000 0.471 72 L N 1.860 123.227 121.223 0.239 0.000 2.482 72 L HA 0.253 4.593 4.340 -0.000 0.000 0.269 72 L C -1.506 175.457 176.870 0.155 0.000 0.967 72 L CA -0.081 54.843 54.840 0.140 0.000 0.851 72 L CB 1.508 43.589 42.059 0.037 0.000 1.242 72 L HN 0.641 nan 8.230 nan 0.000 0.404 73 D N 4.692 125.146 120.400 0.090 0.000 2.697 73 D HA -0.180 4.460 4.640 -0.000 0.000 0.235 73 D C 1.127 177.472 176.300 0.075 0.000 1.167 73 D CA 1.681 55.725 54.000 0.074 0.000 0.656 73 D CB -1.032 39.813 40.800 0.075 0.000 1.025 73 D HN 1.334 nan 8.370 nan 0.000 0.419 74 G N -0.903 107.938 108.800 0.068 0.000 2.184 74 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 74 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 74 G C 0.357 175.276 174.900 0.032 0.000 0.975 74 G CA 0.394 45.522 45.100 0.048 0.000 0.642 74 G HN 0.569 nan 8.290 nan 0.000 0.536 75 I N 0.567 121.169 120.570 0.052 0.000 2.433 75 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 75 I C 0.626 176.749 176.117 0.011 0.000 1.001 75 I CA -1.123 60.146 61.300 -0.052 0.000 1.119 75 I CB 1.882 39.781 38.000 -0.169 0.000 1.289 75 I HN 0.049 nan 8.210 nan 0.000 0.438 76 c N 5.088 123.646 118.600 -0.071 0.000 2.629 76 c HA 0.191 4.761 4.570 -0.000 0.000 0.410 76 c C -0.365 173.691 174.090 -0.056 0.000 1.339 76 c CA -0.310 56.051 56.329 0.052 0.000 1.810 76 c CB -0.994 41.570 42.510 0.090 0.000 2.549 76 c HN 0.595 nan 8.230 nan 0.000 0.589 77 W N 1.785 123.142 121.300 0.095 0.000 2.666 77 W HA 0.513 5.173 4.660 -0.001 0.000 0.334 77 W C 0.009 176.516 176.519 -0.021 0.000 1.051 77 W CA -0.430 56.966 57.345 0.084 0.000 1.224 77 W CB 0.803 30.304 29.460 0.069 0.000 1.405 77 W HN 0.521 nan 8.180 nan 0.000 0.513 78 Q N 2.377 122.219 119.800 0.070 0.000 2.325 78 Q HA 0.532 4.871 4.340 -0.000 0.000 0.262 78 Q C -1.359 174.574 176.000 -0.111 0.000 0.968 78 Q CA -0.422 55.158 55.803 -0.373 0.000 0.877 78 Q CB 1.332 29.694 28.738 -0.626 0.000 1.253 78 Q HN 0.392 nan 8.270 nan 0.000 0.448 79 V N 5.127 124.958 119.914 -0.137 0.000 2.407 79 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 79 V C 0.063 176.103 176.094 -0.090 0.000 1.037 79 V CA -0.538 61.733 62.300 -0.048 0.000 0.900 79 V CB 1.269 33.084 31.823 -0.013 0.000 0.983 79 V HN 0.750 nan 8.190 nan 0.000 0.459 80 R N 4.363 124.835 120.500 -0.048 0.000 2.346 80 R HA 0.623 4.963 4.340 -0.000 0.000 0.311 80 R C -0.691 175.603 176.300 -0.011 0.000 0.983 80 R CA -0.484 55.591 56.100 -0.042 0.000 0.880 80 R CB 1.910 32.192 30.300 -0.030 0.000 1.100 80 R HN 0.743 nan 8.270 nan 0.000 0.453 81 Q N 1.619 121.413 119.800 -0.009 0.000 2.587 81 Q HA 0.554 4.894 4.340 -0.000 0.000 0.293 81 Q C -1.061 174.959 176.000 0.034 0.000 1.083 81 Q CA -1.045 54.781 55.803 0.038 0.000 0.792 81 Q CB 2.486 31.290 28.738 0.110 0.000 1.484 81 Q HN 0.322 nan 8.270 nan 0.000 0.446 82 L N 0.970 122.250 121.223 0.096 0.000 2.365 82 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 82 L C -1.337 175.690 176.870 0.261 0.000 1.000 82 L CA -0.607 54.294 54.840 0.102 0.000 0.819 82 L CB 1.119 43.218 42.059 0.068 0.000 1.284 82 L HN 0.535 nan 8.230 nan 0.000 0.418 86 T N -2.037 112.556 114.554 0.065 0.000 2.860 86 T HA 0.497 4.846 4.350 -0.000 0.000 0.299 86 T C 1.359 176.030 174.700 -0.049 0.000 1.045 86 T CA 0.457 62.559 62.100 0.002 0.000 1.071 86 T CB 1.617 70.480 68.868 -0.009 0.000 0.985 86 T HN 0.792 nan 8.240 nan 0.000 0.537 87 G N 1.128 109.905 108.800 -0.038 0.000 3.574 87 G HA2 0.469 4.429 3.960 -0.000 0.000 0.262 87 G HA3 0.469 4.429 3.960 -0.000 0.000 0.262 87 G C 0.045 174.907 174.900 -0.064 0.000 1.231 87 G CA -0.537 44.540 45.100 -0.038 0.000 1.608 87 G HN 0.666 nan 8.290 nan 0.000 0.628 88 V N -0.499 119.345 119.914 -0.117 0.000 3.420 88 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 88 V C 1.369 177.355 176.094 -0.180 0.000 1.201 88 V CA -0.714 61.506 62.300 -0.132 0.000 0.995 88 V CB 1.335 33.062 31.823 -0.161 0.000 1.244 88 V HN 0.192 nan 8.190 nan 0.000 0.466 89 L N 0.277 121.397 121.223 -0.170 0.000 2.296 89 L HA 0.289 4.629 4.340 -0.000 0.000 0.193 89 L C 2.119 178.710 176.870 -0.465 0.000 1.123 89 L CA 1.401 56.181 54.840 -0.100 0.000 0.805 89 L CB -0.563 41.580 42.059 0.141 0.000 1.004 89 L HN 0.855 nan 8.230 nan 0.000 0.478 90 G N 0.135 108.621 108.800 -0.524 0.000 3.210 90 G HA2 0.002 3.961 3.960 -0.000 0.000 0.220 90 G HA3 0.002 3.961 3.960 -0.000 0.000 0.220 90 G C 0.502 174.942 174.900 -0.766 0.000 1.200 90 G CA -0.244 44.315 45.100 -0.901 0.000 0.834 90 G HN 0.084 nan 8.290 nan 0.000 0.524 91 R N -0.064 119.938 120.500 -0.830 0.000 2.343 91 R HA 0.609 4.949 4.340 -0.000 0.000 0.320 91 R C -1.386 174.415 176.300 -0.831 0.000 0.956 91 R CA -0.604 55.147 56.100 -0.581 0.000 0.836 91 R CB 0.565 30.669 30.300 -0.327 0.000 1.151 91 R HN 0.003 nan 8.270 nan 0.000 0.450 92 F N 3.564 123.446 119.950 -0.114 0.000 2.577 92 F HA 0.423 4.950 4.527 -0.000 0.000 0.318 92 F C -0.711 175.015 175.800 -0.123 0.000 1.065 92 F CA -1.257 56.685 58.000 -0.097 0.000 0.929 92 F CB 1.722 40.662 39.000 -0.099 0.000 1.237 92 F HN 0.269 nan 8.300 nan 0.000 0.468 93 L N 3.501 124.796 121.223 0.120 0.000 2.287 93 L HA 0.604 4.944 4.340 -0.000 0.000 0.287 93 L C -1.359 175.490 176.870 -0.034 0.000 1.022 93 L CA -0.641 54.194 54.840 -0.008 0.000 0.814 93 L CB 1.048 43.113 42.059 0.010 0.000 1.217 93 L HN 0.552 nan 8.230 nan 0.000 0.420 94 L N 5.147 126.288 121.223 -0.137 0.000 2.296 94 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 94 L C -0.303 176.512 176.870 -0.092 0.000 1.023 94 L CA 0.240 55.014 54.840 -0.110 0.000 0.812 94 L CB 1.048 42.989 42.059 -0.197 0.000 1.223 94 L HN 0.636 nan 8.230 nan 0.000 0.421 98 D N -1.163 119.232 120.400 -0.010 0.000 3.635 98 D HA 0.401 5.041 4.640 -0.000 0.000 0.258 98 D C 0.831 177.125 176.300 -0.010 0.000 1.899 98 D CA 1.429 55.424 54.000 -0.009 0.000 1.163 98 D CB -1.665 nan 40.800 nan 0.000 0.848 98 D HN 2.187 nan 8.370 nan 0.000 1.044 99 A N 0.111 122.925 122.820 -0.009 0.000 3.033 99 A HA 0.619 4.939 4.320 -0.000 0.000 0.250 99 A C 1.161 178.739 177.584 -0.010 0.000 1.633 99 A CA 2.085 54.117 52.037 -0.008 0.000 1.290 99 A CB -1.499 17.497 19.000 -0.006 0.000 1.048 99 A HN 1.817 nan 8.150 nan 0.000 0.648 100 R N -0.194 120.298 120.500 -0.013 0.000 2.596 100 R HA 0.698 5.038 4.340 -0.000 0.000 0.267 100 R C 0.589 176.878 176.300 -0.018 0.000 1.026 100 R CA -0.109 55.981 56.100 -0.016 0.000 1.087 100 R CB 0.047 30.335 30.300 -0.020 0.000 1.132 100 R HN 1.097 nan 8.270 nan 0.000 0.531 101 G N -0.176 108.613 108.800 -0.018 0.000 2.467 101 G HA2 0.529 4.489 3.960 -0.000 0.000 0.257 101 G HA3 0.529 4.489 3.960 -0.000 0.000 0.257 101 G C 0.381 175.249 174.900 -0.053 0.000 1.227 101 G CA 0.314 45.400 45.100 -0.022 0.000 0.835 101 G HN 1.307 nan 8.290 nan 0.000 0.556 102 A N 0.788 123.559 122.820 -0.082 0.000 2.445 102 A HA 0.514 4.834 4.320 -0.000 0.000 0.242 102 A C 0.056 177.475 177.584 -0.275 0.000 1.075 102 A CA -0.082 51.853 52.037 -0.169 0.000 0.777 102 A CB 0.643 19.526 19.000 -0.194 0.000 1.013 102 A HN 0.859 nan 8.150 nan 0.000 0.493 103 V N 2.965 122.689 119.914 -0.318 0.000 2.495 103 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 103 V C -0.796 175.052 176.094 -0.411 0.000 1.031 103 V CA -0.537 61.590 62.300 -0.289 0.000 0.871 103 V CB 1.513 33.250 31.823 -0.143 0.000 0.988 103 V HN 0.964 nan 8.190 nan 0.000 0.432 104 H N 2.468 121.502 119.070 -0.061 0.000 2.488 104 H HA 0.645 5.202 4.556 0.000 0.000 0.322 104 H C -0.491 174.790 175.328 -0.079 0.000 1.078 104 H CA -0.595 55.411 56.048 -0.070 0.000 1.260 104 H CB 1.518 31.246 29.762 -0.057 0.000 1.425 104 H HN 0.404 nan 8.280 nan 0.000 0.471 105 V N 4.505 124.407 119.914 -0.020 0.000 2.417 105 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 105 V C -0.328 175.769 176.094 0.005 0.000 1.024 105 V CA -0.797 61.478 62.300 -0.042 0.000 0.861 105 V CB 1.692 33.369 31.823 -0.244 0.000 0.985 105 V HN 0.517 nan 8.190 nan 0.000 0.436 106 V N 5.319 125.245 119.914 0.020 0.000 2.378 106 V HA 0.311 4.431 4.120 -0.000 0.000 0.288 106 V C 0.001 176.071 176.094 -0.041 0.000 1.016 106 V CA -0.628 61.632 62.300 -0.066 0.000 0.840 106 V CB 2.001 33.759 31.823 -0.108 0.000 0.994 106 V HN 0.636 nan 8.190 nan 0.000 0.431 107 V N 5.364 125.141 119.914 -0.229 0.000 2.287 107 V HA 0.204 4.324 4.120 -0.000 0.000 0.246 107 V C 1.362 177.329 176.094 -0.211 0.000 1.165 107 V CA 0.707 62.818 62.300 -0.315 0.000 1.088 107 V CB 0.186 31.517 31.823 -0.820 0.000 1.242 107 V HN 1.042 nan 8.190 nan 0.000 0.497 108 A N 3.914 126.731 122.820 -0.006 0.000 1.872 108 A HA 0.049 4.368 4.320 -0.000 0.000 0.214 108 A C 1.084 178.684 177.584 0.027 0.000 1.187 108 A CA 0.979 53.027 52.037 0.017 0.000 0.614 108 A CB 0.097 19.192 19.000 0.159 0.000 0.826 108 A HN 0.660 nan 8.150 nan 0.000 0.442 109 E N -1.647 118.592 120.200 0.064 0.000 2.290 109 E HA 0.587 4.936 4.350 -0.000 0.000 0.274 109 E C -0.915 175.605 176.600 -0.133 0.000 0.889 109 E CA -0.101 56.325 56.400 0.045 0.000 0.760 109 E CB 1.659 31.493 29.700 0.223 0.000 1.206 109 E HN 0.135 nan 8.360 nan 0.000 0.419 110 T N 2.210 116.561 114.554 -0.338 0.000 2.885 110 T HA 0.292 4.642 4.350 -0.000 0.000 0.322 110 T C -1.100 173.169 174.700 -0.717 0.000 1.387 110 T CA -0.276 61.406 62.100 -0.697 0.000 1.041 110 T CB 0.761 69.396 68.868 -0.388 0.000 1.287 110 T HN 0.520 nan 8.240 nan 0.000 0.491 111 D N 1.386 121.353 120.400 -0.721 0.000 2.369 111 D HA 0.107 4.747 4.640 -0.000 0.000 0.211 111 D C 0.615 176.860 176.300 -0.092 0.000 1.077 111 D CA 0.006 53.821 54.000 -0.308 0.000 0.842 111 D CB -0.278 40.516 40.800 -0.010 0.000 0.947 111 D HN 0.641 nan 8.370 nan 0.000 0.509 112 Y N -0.203 120.200 120.300 0.172 0.000 4.155 112 Y HA -0.314 4.236 4.550 -0.000 0.000 0.345 112 Y C 1.498 177.501 175.900 0.173 0.000 1.140 112 Y CA 1.408 59.681 58.100 0.290 0.000 2.047 112 Y CB -1.680 36.877 38.460 0.162 0.000 0.946 112 Y HN 0.250 nan 8.280 nan 0.000 0.456 113 Q N -1.393 118.540 119.800 0.221 0.000 2.185 113 Q HA 0.241 4.581 4.340 -0.000 0.000 0.234 113 Q C 1.592 177.625 176.000 0.054 0.000 0.819 113 Q CA 0.748 56.597 55.803 0.077 0.000 0.961 113 Q CB 0.917 29.710 28.738 0.093 0.000 1.140 113 Q HN 0.546 nan 8.270 nan 0.000 0.492 114 S N -1.057 114.750 115.700 0.178 0.000 2.699 114 S HA 0.186 4.656 4.470 -0.000 0.000 0.277 114 S C -0.061 174.828 174.600 0.482 0.000 1.062 114 S CA -0.570 57.780 58.200 0.250 0.000 1.116 114 S CB 0.315 63.676 63.200 0.269 0.000 0.977 114 S HN 0.256 nan 8.310 nan 0.000 0.498 115 F N 0.550 120.748 119.950 0.413 0.000 2.711 115 F HA 0.941 5.468 4.527 0.000 0.000 0.313 115 F C -1.306 174.695 175.800 0.335 0.000 1.141 115 F CA -0.785 57.467 58.000 0.421 0.000 0.941 115 F CB 1.159 40.286 39.000 0.212 0.000 1.349 115 F HN 0.341 nan 8.300 nan 0.000 0.464 116 A N 1.280 124.184 122.820 0.141 0.000 2.555 116 A HA 0.663 4.982 4.320 -0.000 0.000 0.297 116 A C -2.310 175.360 177.584 0.144 0.000 1.060 116 A CA -0.709 51.258 52.037 -0.116 0.000 0.710 116 A CB 1.462 20.184 19.000 -0.464 0.000 1.282 116 A HN 1.076 nan 8.150 nan 0.000 0.399 117 V N 3.007 123.011 119.914 0.150 0.000 2.350 117 V HA 0.505 4.625 4.120 -0.000 0.000 0.285 117 V C -0.851 175.332 176.094 0.147 0.000 1.014 117 V CA -0.343 62.067 62.300 0.183 0.000 0.831 117 V CB 0.948 32.941 31.823 0.283 0.000 1.000 117 V HN 0.712 nan 8.190 nan 0.000 0.433 118 L N 5.553 126.851 121.223 0.124 0.000 2.329 118 L HA 0.593 4.933 4.340 -0.000 0.000 0.279 118 L C -0.774 176.149 176.870 0.089 0.000 1.014 118 L CA -0.321 54.610 54.840 0.150 0.000 0.814 118 L CB 1.482 43.662 42.059 0.203 0.000 1.257 118 L HN 0.459 nan 8.230 nan 0.000 0.424 119 Y N 3.589 123.912 120.300 0.039 0.000 2.352 119 Y HA 0.612 5.162 4.550 -0.000 0.000 0.339 119 Y C -0.593 175.318 175.900 0.018 0.000 0.992 119 Y CA -0.746 57.374 58.100 0.033 0.000 1.100 119 Y CB 1.498 39.959 38.460 0.003 0.000 1.192 119 Y HN 0.255 nan 8.280 nan 0.000 0.458 120 L N 3.233 124.547 121.223 0.151 0.000 2.319 120 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 120 L C -0.051 176.883 176.870 0.108 0.000 1.005 120 L CA -0.683 54.211 54.840 0.091 0.000 0.828 120 L CB 1.400 43.488 42.059 0.049 0.000 1.227 120 L HN 0.760 nan 8.230 nan 0.000 0.415 121 E N 1.866 122.141 120.200 0.125 0.000 2.186 121 E HA 0.483 4.833 4.350 -0.000 0.000 0.255 121 E C 0.682 177.394 176.600 0.187 0.000 0.881 121 E CA -0.307 56.176 56.400 0.138 0.000 0.752 121 E CB 0.838 30.605 29.700 0.111 0.000 1.176 121 E HN 0.529 nan 8.360 nan 0.000 0.421 122 R N 0.565 121.129 120.500 0.106 0.000 2.065 122 R HA 0.616 4.956 4.340 -0.000 0.000 0.224 122 R C 1.218 177.583 176.300 0.109 0.000 1.161 122 R CA 1.090 57.240 56.100 0.083 0.000 0.923 122 R CB -0.725 29.598 30.300 0.038 0.000 0.822 122 R HN 1.841 nan 8.270 nan 0.000 0.437 123 A N -0.205 122.658 122.820 0.072 0.000 2.541 123 A HA 0.642 4.962 4.320 -0.000 0.000 0.285 123 A C 0.430 178.038 177.584 0.040 0.000 1.058 123 A CA -0.143 51.926 52.037 0.054 0.000 0.886 123 A CB 0.659 19.684 19.000 0.042 0.000 1.411 123 A HN 1.898 nan 8.150 nan 0.000 0.403 127 S N 3.542 119.285 115.700 0.071 0.000 2.542 127 S HA 0.952 5.422 4.470 -0.000 0.000 0.293 127 S C -0.948 173.647 174.600 -0.009 0.000 1.089 127 S CA -0.638 57.591 58.200 0.049 0.000 0.961 127 S CB 2.137 65.374 63.200 0.061 0.000 1.062 127 S HN 0.661 nan 8.310 nan 0.000 0.483 128 V N 2.709 122.585 119.914 -0.064 0.000 2.417 128 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 128 V C -0.247 175.878 176.094 0.052 0.000 1.024 128 V CA -0.684 61.497 62.300 -0.198 0.000 0.861 128 V CB 1.115 32.710 31.823 -0.379 0.000 0.985 128 V HN 0.904 nan 8.190 nan 0.000 0.436 129 K N 4.023 124.408 120.400 -0.025 0.000 2.221 129 K HA 0.682 5.002 4.320 -0.000 0.000 0.258 129 K C -1.256 175.173 176.600 -0.286 0.000 0.944 129 K CA -0.911 55.279 56.287 -0.163 0.000 0.823 129 K CB 2.597 34.975 32.500 -0.203 0.000 1.113 129 K HN 0.468 nan 8.250 nan 0.000 0.431 130 L N 3.405 124.216 121.223 -0.686 0.000 2.296 130 L HA 0.426 4.766 4.340 -0.000 0.000 0.286 130 L C -1.612 174.952 176.870 -0.510 0.000 1.023 130 L CA -0.238 54.212 54.840 -0.649 0.000 0.812 130 L CB 0.400 41.720 42.059 -1.231 0.000 1.223 130 L HN 0.470 nan 8.230 nan 0.000 0.421 131 Y N 3.511 123.772 120.300 -0.065 0.000 2.509 131 Y HA 0.851 5.401 4.550 0.000 0.000 0.341 131 Y C 0.219 176.296 175.900 0.296 0.000 1.038 131 Y CA -0.310 57.843 58.100 0.089 0.000 1.089 131 Y CB 2.160 40.631 38.460 0.018 0.000 1.241 131 Y HN 0.784 nan 8.280 nan 0.000 0.468 132 A N 1.632 124.778 122.820 0.543 0.000 2.527 132 A HA 0.616 4.936 4.320 -0.000 0.000 0.293 132 A C 0.195 177.951 177.584 0.287 0.000 1.117 132 A CA -0.949 51.372 52.037 0.473 0.000 0.723 132 A CB 1.572 20.734 19.000 0.269 0.000 1.313 132 A HN 0.865 nan 8.150 nan 0.000 0.411 133 R N 0.180 120.689 120.500 0.015 0.000 2.161 133 R HA 0.093 4.432 4.340 -0.000 0.000 0.213 133 R C 0.391 176.607 176.300 -0.141 0.000 1.055 133 R CA 1.383 57.310 56.100 -0.289 0.000 0.996 133 R CB -0.045 30.008 30.300 -0.412 0.000 0.901 133 R HN 0.862 nan 8.270 nan 0.000 0.456 134 S N -0.445 115.240 115.700 -0.025 0.000 2.588 134 S HA 0.550 5.020 4.470 -0.000 0.000 0.269 134 S C -0.923 173.709 174.600 0.053 0.000 1.157 134 S CA -1.064 57.129 58.200 -0.011 0.000 0.824 134 S CB 1.647 64.835 63.200 -0.021 0.000 1.126 134 S HN 0.021 nan 8.310 nan 0.000 0.464 135 L N 1.583 122.843 121.223 0.062 0.000 2.354 135 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 135 L C -2.074 174.840 176.870 0.073 0.000 1.005 135 L CA -1.925 52.970 54.840 0.092 0.000 0.819 135 L CB 1.527 43.667 42.059 0.135 0.000 1.311 135 L HN 0.657 nan 8.230 nan 0.000 0.423 136 P HA 0.277 nan 4.420 nan 0.000 0.274 136 P C -0.725 176.619 177.300 0.075 0.000 1.237 136 P CA -0.435 62.709 63.100 0.074 0.000 0.793 136 P CB 1.013 32.746 31.700 0.055 0.000 0.977 137 V N 0.695 120.658 119.914 0.082 0.000 2.834 137 V HA 0.231 4.351 4.120 -0.000 0.000 0.301 137 V C 1.117 177.239 176.094 0.046 0.000 1.066 137 V CA -0.560 61.785 62.300 0.075 0.000 1.052 137 V CB 0.776 32.646 31.823 0.078 0.000 1.021 137 V HN 0.836 nan 8.190 nan 0.000 0.480 138 S N 1.381 117.096 115.700 0.025 0.000 2.593 138 S HA 0.091 4.560 4.470 -0.000 0.000 0.269 138 S C 0.628 175.227 174.600 -0.002 0.000 1.334 138 S CA -0.372 57.833 58.200 0.009 0.000 1.015 138 S CB 0.686 63.884 63.200 -0.003 0.000 0.912 138 S HN 0.702 nan 8.310 nan 0.000 0.541 139 D N 1.483 121.885 120.400 0.003 0.000 2.149 139 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 139 D C 2.198 178.495 176.300 -0.006 0.000 0.990 139 D CA 1.933 55.936 54.000 0.006 0.000 0.839 139 D CB -0.561 40.243 40.800 0.007 0.000 0.948 139 D HN 0.701 nan 8.370 nan 0.000 0.460 140 S N -0.310 115.373 115.700 -0.029 0.000 2.395 140 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 140 S C 2.132 176.666 174.600 -0.111 0.000 1.027 140 S CA 0.595 58.766 58.200 -0.049 0.000 0.965 140 S CB -0.447 62.727 63.200 -0.043 0.000 0.812 140 S HN 0.089 nan 8.310 nan 0.000 0.482 141 V N 1.532 121.331 119.914 -0.191 0.000 2.343 141 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 141 V C 2.548 178.573 176.094 -0.114 0.000 1.051 141 V CA 1.741 63.829 62.300 -0.353 0.000 1.036 141 V CB -0.785 30.747 31.823 -0.484 0.000 0.654 141 V HN 0.440 nan 8.190 nan 0.000 0.451 142 L N -0.390 120.827 121.223 -0.010 0.000 2.056 142 L HA -0.077 4.262 4.340 -0.000 0.000 0.207 142 L C 2.554 179.509 176.870 0.141 0.000 1.078 142 L CA 1.883 56.791 54.840 0.113 0.000 0.749 142 L CB -0.535 41.594 42.059 0.118 0.000 0.901 142 L HN 0.250 nan 8.230 nan 0.000 0.433 143 S N -0.548 115.191 115.700 0.064 0.000 2.355 143 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 143 S C 1.945 176.571 174.600 0.044 0.000 1.031 143 S CA 1.099 59.328 58.200 0.048 0.000 0.993 143 S CB -0.933 62.279 63.200 0.021 0.000 0.859 143 S HN 0.645 nan 8.310 nan 0.000 0.453 144 G N 0.961 109.780 108.800 0.031 0.000 2.469 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 144 G C 1.264 176.215 174.900 0.085 0.000 1.150 144 G CA 0.999 46.123 45.100 0.039 0.000 0.763 144 G HN 0.495 nan 8.290 nan 0.000 0.561 145 F N 1.673 121.610 119.950 -0.021 0.000 2.102 145 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 145 F C 2.632 178.418 175.800 -0.023 0.000 1.105 145 F CA 2.028 60.018 58.000 -0.017 0.000 1.239 145 F CB -0.306 38.680 39.000 -0.023 0.000 0.991 145 F HN 0.287 nan 8.300 nan 0.000 0.474 146 E N -0.558 119.550 120.200 -0.155 0.000 2.110 146 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 146 E C 2.237 178.716 176.600 -0.201 0.000 0.988 146 E CA 1.314 57.572 56.400 -0.237 0.000 0.804 146 E CB -0.380 29.300 29.700 -0.033 0.000 0.745 146 E HN 0.398 nan 8.360 nan 0.000 0.458 147 Q N 0.569 120.304 119.800 -0.108 0.000 2.124 147 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 147 Q C 2.067 178.012 176.000 -0.091 0.000 0.977 147 Q CA 1.522 57.283 55.803 -0.071 0.000 0.850 147 Q CB -0.120 28.605 28.738 -0.022 0.000 0.901 147 Q HN 0.344 nan 8.270 nan 0.000 0.429 148 R N -0.899 119.531 120.500 -0.116 0.000 2.075 148 R HA -0.016 4.323 4.340 -0.000 0.000 0.232 148 R C 2.428 178.629 176.300 -0.166 0.000 1.126 148 R CA 1.448 57.503 56.100 -0.076 0.000 0.963 148 R CB -0.462 29.831 30.300 -0.012 0.000 0.858 148 R HN 0.293 nan 8.270 nan 0.000 0.435 149 V N 1.063 120.759 119.914 -0.364 0.000 2.332 149 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 149 V C 2.338 178.322 176.094 -0.184 0.000 1.055 149 V CA 1.951 64.040 62.300 -0.352 0.000 1.038 149 V CB -0.433 31.064 31.823 -0.543 0.000 0.651 149 V HN 0.284 nan 8.190 nan 0.000 0.450 150 Q N 0.414 120.125 119.800 -0.148 0.000 2.167 150 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 150 Q C 1.964 177.937 176.000 -0.044 0.000 0.970 150 Q CA 1.768 57.531 55.803 -0.067 0.000 0.855 150 Q CB -0.213 28.495 28.738 -0.050 0.000 0.911 150 Q HN 0.741 nan 8.270 nan 0.000 0.438 151 E N -1.065 119.084 120.200 -0.086 0.000 2.481 151 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 151 E C 0.842 177.281 176.600 -0.267 0.000 1.047 151 E CA 0.480 56.798 56.400 -0.136 0.000 0.867 151 E CB 0.192 29.845 29.700 -0.079 0.000 0.858 151 E HN 0.376 nan 8.360 nan 0.000 0.513 152 A N 0.668 123.382 122.820 -0.177 0.000 2.379 152 A HA 0.045 4.364 4.320 -0.000 0.000 0.236 152 A C -0.327 177.187 177.584 -0.116 0.000 1.272 152 A CA -0.199 51.744 52.037 -0.157 0.000 0.886 152 A CB -0.191 18.802 19.000 -0.012 0.000 0.962 152 A HN 0.252 nan 8.150 nan 0.000 0.504 153 H N -1.775 117.292 119.070 -0.007 0.000 2.886 153 H HA -0.125 4.431 4.556 -0.000 0.000 0.294 153 H C -0.548 174.772 175.328 -0.013 0.000 1.246 153 H CA 0.919 56.962 56.048 -0.009 0.000 1.142 153 H CB -2.325 27.437 29.762 -0.001 0.000 1.358 153 H HN 0.481 nan 8.280 nan 0.000 0.406 154 L N 0.348 121.609 121.223 0.064 0.000 2.342 154 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 154 L C 1.148 178.007 176.870 -0.018 0.000 1.008 154 L CA -0.612 54.237 54.840 0.015 0.000 0.818 154 L CB 2.074 44.119 42.059 -0.024 0.000 1.296 154 L HN 0.263 nan 8.230 nan 0.000 0.427 155 T N -2.712 111.827 114.554 -0.026 0.000 2.912 155 T HA 0.388 4.738 4.350 -0.000 0.000 0.280 155 T C 1.010 175.661 174.700 -0.082 0.000 0.989 155 T CA 0.060 62.135 62.100 -0.041 0.000 0.995 155 T CB 1.538 70.390 68.868 -0.027 0.000 1.077 155 T HN 0.702 nan 8.240 nan 0.000 0.531 156 E N 0.264 120.421 120.200 -0.073 0.000 2.204 156 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 156 E C 1.654 178.178 176.600 -0.127 0.000 0.990 156 E CA 1.492 57.843 56.400 -0.083 0.000 0.821 156 E CB -1.160 28.516 29.700 -0.041 0.000 0.750 156 E HN 0.818 nan 8.360 nan 0.000 0.477 157 D N 0.351 120.682 120.400 -0.116 0.000 2.158 157 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 157 D C 1.662 177.758 176.300 -0.340 0.000 0.995 157 D CA 1.533 55.444 54.000 -0.149 0.000 0.846 157 D CB -0.125 40.637 40.800 -0.064 0.000 0.941 157 D HN 0.595 nan 8.370 nan 0.000 0.456 158 Q N -0.140 119.482 119.800 -0.297 0.000 2.282 158 Q HA 0.210 4.550 4.340 -0.000 0.000 0.205 158 Q C 0.044 175.700 176.000 -0.572 0.000 0.915 158 Q CA -0.035 55.548 55.803 -0.365 0.000 0.949 158 Q CB 0.628 29.352 28.738 -0.023 0.000 1.035 158 Q HN 0.294 nan 8.270 nan 0.000 0.484 159 I N 0.948 121.138 120.570 -0.633 0.000 2.321 159 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 159 I C -0.728 175.002 176.117 -0.645 0.000 0.998 159 I CA -0.645 60.390 61.300 -0.442 0.000 1.227 159 I CB 0.688 38.580 38.000 -0.181 0.000 1.368 159 I HN -0.060 nan 8.210 nan 0.000 0.466 160 F N 5.566 125.494 119.950 -0.036 0.000 2.449 160 F HA 0.452 4.979 4.527 -0.000 0.000 0.342 160 F C -0.370 175.366 175.800 -0.107 0.000 1.127 160 F CA -0.702 57.273 58.000 -0.041 0.000 0.975 160 F CB 0.967 39.917 39.000 -0.082 0.000 1.146 160 F HN 0.251 nan 8.300 nan 0.000 0.444 161 Y N 2.570 122.925 120.300 0.093 0.000 2.323 161 Y HA 0.480 5.030 4.550 -0.000 0.000 0.331 161 Y C -0.235 175.647 175.900 -0.030 0.000 1.092 161 Y CA -0.659 57.508 58.100 0.112 0.000 1.150 161 Y CB 1.007 39.505 38.460 0.063 0.000 1.200 161 Y HN 0.432 nan 8.280 nan 0.000 0.472 162 F N 3.447 123.472 119.950 0.124 0.000 2.403 162 F HA 0.482 5.009 4.527 0.000 0.000 0.326 162 F C -1.798 174.008 175.800 0.010 0.000 1.081 162 F CA -2.215 55.812 58.000 0.045 0.000 1.041 162 F CB 0.574 39.580 39.000 0.011 0.000 1.234 162 F HN 0.345 nan 8.300 nan 0.000 0.503 163 P HA 0.130 nan 4.420 nan 0.000 0.272 163 P C -0.676 176.523 177.300 -0.169 0.000 1.230 163 P CA -0.225 62.773 63.100 -0.170 0.000 0.788 163 P CB 0.585 32.044 31.700 -0.403 0.000 0.949 164 K N 0.699 121.012 120.400 -0.146 0.000 2.373 164 K HA 0.167 4.487 4.320 -0.000 0.000 0.202 164 K C -0.216 176.455 176.600 0.118 0.000 1.025 164 K CA -0.037 56.303 56.287 0.089 0.000 1.115 164 K CB 0.035 32.648 32.500 0.187 0.000 0.858 164 K HN 0.576 nan 8.250 nan 0.000 0.525 165 Y N -3.984 116.178 120.300 -0.230 0.000 2.638 165 Y HA 0.527 5.077 4.550 -0.000 0.000 0.335 165 Y C 0.333 176.025 175.900 -0.346 0.000 1.155 165 Y CA -0.972 57.022 58.100 -0.176 0.000 1.046 165 Y CB 1.035 39.484 38.460 -0.017 0.000 1.303 165 Y HN 0.001 nan 8.280 nan 0.000 0.460 166 G N 0.675 109.519 108.800 0.074 0.000 2.165 166 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 166 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 166 G C -0.634 174.207 174.900 -0.099 0.000 1.035 166 G CA -0.288 44.821 45.100 0.015 0.000 0.744 166 G HN 0.647 nan 8.290 nan 0.000 0.501 167 F N -0.327 119.683 119.950 0.101 0.000 2.496 167 F HA 0.420 4.946 4.527 -0.000 0.000 0.344 167 F C 1.545 177.390 175.800 0.075 0.000 1.155 167 F CA -0.242 57.809 58.000 0.085 0.000 1.302 167 F CB 0.685 39.724 39.000 0.065 0.000 1.159 167 F HN 0.129 nan 8.300 nan 0.000 0.595 168 c N 2.493 121.268 118.600 0.292 0.000 2.246 168 c HA 0.125 4.695 4.570 -0.000 0.000 0.329 168 c C 1.576 175.696 174.090 0.050 0.000 1.221 168 c CA -0.610 55.839 56.329 0.199 0.000 1.697 168 c CB -0.343 42.345 42.510 0.296 0.000 2.312 168 c HN 0.995 nan 8.230 nan 0.000 0.509 169 E N 2.530 122.724 120.200 -0.011 0.000 2.299 169 E HA 0.225 4.575 4.350 -0.000 0.000 0.193 169 E C 0.546 177.002 176.600 -0.240 0.000 0.998 169 E CA 0.817 57.129 56.400 -0.146 0.000 0.851 169 E CB 0.340 30.001 29.700 -0.066 0.000 0.795 169 E HN 0.793 nan 8.360 nan 0.000 0.492 170 A N -0.150 122.633 122.820 -0.062 0.000 2.601 170 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 170 A C -1.580 176.148 177.584 0.239 0.000 1.075 170 A CA -0.323 51.758 52.037 0.072 0.000 0.671 170 A CB 1.440 20.458 19.000 0.029 0.000 1.277 170 A HN 0.225 nan 8.150 nan 0.000 0.417 171 A N 0.978 123.985 122.820 0.311 0.000 2.386 171 A HA 0.746 5.066 4.320 -0.000 0.000 0.311 171 A C -0.517 177.128 177.584 0.101 0.000 1.068 171 A CA -0.086 52.048 52.037 0.161 0.000 0.743 171 A CB 0.813 19.895 19.000 0.137 0.000 1.258 171 A HN 1.242 nan 8.150 nan 0.000 0.429 172 D N 1.120 121.573 120.400 0.088 0.000 2.447 172 D HA 0.288 4.928 4.640 -0.000 0.000 0.265 172 D C 0.532 176.839 176.300 0.013 0.000 1.250 172 D CA -0.189 53.868 54.000 0.095 0.000 1.046 172 D CB 0.358 41.265 40.800 0.177 0.000 1.095 172 D HN 0.254 nan 8.370 nan 0.000 0.555 173 Q N -1.184 118.565 119.800 -0.085 0.000 2.378 173 Q HA 0.165 4.504 4.340 -0.000 0.000 0.205 173 Q C 1.196 176.939 176.000 -0.429 0.000 0.954 173 Q CA 0.748 56.389 55.803 -0.271 0.000 0.901 173 Q CB -0.380 28.136 28.738 -0.370 0.000 0.981 173 Q HN 0.518 nan 8.270 nan 0.000 0.483 174 F N -1.321 118.475 119.950 -0.257 0.000 2.780 174 F HA 0.077 4.605 4.527 0.001 0.000 0.299 174 F C 0.558 175.831 175.800 -0.878 0.000 1.146 174 F CA 0.542 58.254 58.000 -0.480 0.000 1.428 174 F CB 0.127 38.795 39.000 -0.553 0.000 1.115 174 F HN 0.166 nan 8.300 nan 0.000 0.583 175 H N -1.541 117.317 119.070 -0.354 0.000 2.549 175 H HA 0.342 4.899 4.556 0.001 0.000 0.253 175 H C -0.689 174.416 175.328 -0.371 0.000 1.170 175 H CA -0.226 55.197 56.048 -1.042 0.000 0.943 175 H CB 0.375 29.379 29.762 -1.263 0.000 1.849 175 H HN -0.178 nan 8.280 nan 0.000 0.603 176 V N 2.361 122.260 119.914 -0.026 0.000 2.364 176 V HA 0.086 4.206 4.120 -0.000 0.000 0.272 176 V C 0.090 176.330 176.094 0.244 0.000 1.036 176 V CA -0.555 61.808 62.300 0.105 0.000 0.880 176 V CB 1.618 33.439 31.823 -0.004 0.000 0.991 176 V HN 0.423 nan 8.190 nan 0.000 0.460 177 L N 4.979 126.391 121.223 0.315 0.000 2.282 177 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 177 L C -0.489 176.425 176.870 0.075 0.000 1.075 177 L CA -0.167 54.785 54.840 0.186 0.000 0.839 177 L CB 0.768 42.887 42.059 0.101 0.000 1.219 177 L HN 0.640 nan 8.230 nan 0.000 0.434 178 D N 4.095 124.526 120.400 0.052 0.000 2.427 178 D HA 0.140 4.780 4.640 -0.000 0.000 0.226 178 D C 0.486 176.795 176.300 0.016 0.000 1.076 178 D CA -0.201 53.812 54.000 0.021 0.000 0.849 178 D CB 1.119 41.925 40.800 0.010 0.000 1.052 178 D HN 0.579 nan 8.370 nan 0.000 0.515 179 E N 1.756 121.964 120.200 0.013 0.000 2.479 179 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 179 E C 0.530 177.139 176.600 0.014 0.000 1.049 179 E CA -0.080 56.328 56.400 0.014 0.000 0.870 179 E CB 0.974 30.684 29.700 0.016 0.000 0.944 179 E HN 0.262 nan 8.360 nan 0.000 0.492 180 V N 0.000 119.921 119.914 0.012 0.000 2.409 180 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 180 V CA 0.000 62.307 62.300 0.012 0.000 1.235 180 V CB 0.000 31.829 31.823 0.010 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556