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 2i2r_1_E DATA FIRST_RESID 38 DATA SEQUENCE GLEQLEAQTN FTKRELQVLY RGFKNECPSG VVNEDTFKQI YAQFFPHGDA DATA SEQUENCE STYAHYLFNA FDTTQTGSVK FEDFVTALSI LLRGTVHEKL RWTFNLYDIN DATA SEQUENCE KDGYINKEEM MDIVKAIYDM MGAYTYPVLA EDTPRQHVDV FFQKMDKNKD DATA SEQUENCE GIVTLDEFLE SCQEDDNIMR SLQLFQNVM 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 38 G C 0.000 174.900 174.900 -0.001 0.000 0.946 38 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 39 L N 1.371 122.575 121.223 -0.032 0.000 2.056 39 L HA 0.213 4.551 4.340 -0.003 0.000 0.207 39 L C 2.182 179.069 176.870 0.029 0.000 1.078 39 L CA 2.619 57.456 54.840 -0.006 0.000 0.749 39 L CB -0.191 41.840 42.059 -0.046 0.000 0.901 39 L HN 0.765 nan 8.230 nan 0.000 0.433 40 E N -1.527 118.683 120.200 0.017 0.000 2.427 40 E HA -0.188 4.160 4.350 -0.003 0.000 0.196 40 E C 1.961 178.581 176.600 0.033 0.000 1.028 40 E CA 0.306 56.722 56.400 0.026 0.000 0.864 40 E CB 0.192 29.901 29.700 0.015 0.000 0.813 40 E HN 0.579 nan 8.360 nan 0.000 0.514 41 Q N 0.213 120.034 119.800 0.035 0.000 2.016 41 Q HA -0.090 4.248 4.340 -0.003 0.000 0.200 41 Q C 2.146 178.179 176.000 0.056 0.000 0.978 41 Q CA 1.144 56.971 55.803 0.040 0.000 0.833 41 Q CB -0.152 28.610 28.738 0.040 0.000 0.895 41 Q HN 0.284 nan 8.270 nan 0.000 0.427 42 L N 0.535 121.805 121.223 0.079 0.000 2.043 42 L HA -0.276 4.062 4.340 -0.003 0.000 0.212 42 L C 2.470 179.406 176.870 0.109 0.000 1.075 42 L CA 1.732 56.639 54.840 0.112 0.000 0.752 42 L CB -0.502 41.663 42.059 0.177 0.000 0.891 42 L HN 0.378 nan 8.230 nan 0.000 0.432 43 E N 0.394 120.654 120.200 0.099 0.000 2.058 43 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 43 E C 2.143 178.778 176.600 0.059 0.000 0.997 43 E CA 1.562 58.017 56.400 0.092 0.000 0.801 43 E CB -0.055 29.690 29.700 0.075 0.000 0.746 43 E HN 0.425 nan 8.360 nan 0.000 0.450 44 A N 1.238 124.084 122.820 0.043 0.000 1.841 44 A HA -0.230 4.088 4.320 -0.003 0.000 0.214 44 A C 2.155 179.748 177.584 0.015 0.000 1.195 44 A CA 1.755 53.807 52.037 0.025 0.000 0.611 44 A CB -0.797 18.216 19.000 0.022 0.000 0.835 44 A HN 0.563 nan 8.150 nan 0.000 0.443 45 Q N 0.215 120.027 119.800 0.021 0.000 2.373 45 Q HA 0.094 4.432 4.340 -0.003 0.000 0.206 45 Q C 0.180 176.175 176.000 -0.010 0.000 0.942 45 Q CA 0.763 56.572 55.803 0.009 0.000 0.953 45 Q CB -0.513 28.237 28.738 0.019 0.000 1.022 45 Q HN 0.595 nan 8.270 nan 0.000 0.502 46 T N -3.776 110.766 114.554 -0.020 0.000 2.812 46 T HA 0.319 4.667 4.350 -0.003 0.000 0.294 46 T C -0.305 174.304 174.700 -0.153 0.000 1.159 46 T CA -0.842 61.198 62.100 -0.100 0.000 1.008 46 T CB 0.946 69.771 68.868 -0.072 0.000 1.289 46 T HN 0.205 nan 8.240 nan 0.000 0.514 47 N N -0.631 117.853 118.700 -0.360 0.000 2.362 47 N HA 0.279 5.017 4.740 -0.003 0.000 0.204 47 N C -0.999 174.344 175.510 -0.279 0.000 1.166 47 N CA -0.160 52.697 53.050 -0.322 0.000 0.831 47 N CB -0.107 38.163 38.487 -0.361 0.000 1.008 47 N HN 0.313 nan 8.380 nan 0.000 0.472 48 F N 0.676 120.642 119.950 0.027 0.000 2.425 48 F HA 0.309 4.835 4.527 -0.002 0.000 0.331 48 F C 1.276 177.104 175.800 0.047 0.000 1.085 48 F CA -1.670 56.353 58.000 0.039 0.000 1.028 48 F CB 0.750 39.775 39.000 0.042 0.000 1.177 48 F HN -0.147 nan 8.300 nan 0.000 0.487 49 T N -1.309 113.409 114.554 0.274 0.000 2.828 49 T HA 0.229 4.577 4.350 -0.003 0.000 0.290 49 T C 1.203 175.990 174.700 0.144 0.000 1.019 49 T CA -0.766 61.432 62.100 0.164 0.000 1.031 49 T CB 0.994 69.939 68.868 0.128 0.000 1.001 49 T HN 0.601 nan 8.240 nan 0.000 0.531 50 K N 0.047 120.507 120.400 0.099 0.000 2.044 50 K HA -0.198 4.120 4.320 -0.003 0.000 0.210 50 K C 2.567 179.207 176.600 0.066 0.000 1.049 50 K CA 1.583 57.916 56.287 0.077 0.000 0.927 50 K CB -0.212 32.318 32.500 0.050 0.000 0.713 50 K HN 0.643 nan 8.250 nan 0.000 0.443 51 R N 1.438 121.974 120.500 0.060 0.000 2.094 51 R HA -0.218 4.120 4.340 -0.003 0.000 0.239 51 R C 1.909 178.232 176.300 0.039 0.000 1.137 51 R CA 2.179 58.306 56.100 0.046 0.000 0.943 51 R CB -0.102 30.227 30.300 0.047 0.000 0.850 51 R HN 0.260 nan 8.270 nan 0.000 0.433 52 E N 0.317 120.542 120.200 0.042 0.000 2.031 52 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 52 E C 2.197 178.758 176.600 -0.066 0.000 0.994 52 E CA 1.576 57.960 56.400 -0.028 0.000 0.800 52 E CB -0.205 29.483 29.700 -0.020 0.000 0.752 52 E HN 0.336 nan 8.360 nan 0.000 0.447 53 L N 1.114 122.348 121.223 0.017 0.000 2.081 53 L HA -0.300 4.038 4.340 -0.003 0.000 0.212 53 L C 2.618 179.580 176.870 0.152 0.000 1.080 53 L CA 1.426 56.330 54.840 0.108 0.000 0.754 53 L CB -0.307 41.868 42.059 0.193 0.000 0.893 53 L HN 0.204 nan 8.230 nan 0.000 0.433 54 Q N -1.057 118.796 119.800 0.088 0.000 2.050 54 Q HA -0.204 4.134 4.340 -0.003 0.000 0.202 54 Q C 2.333 178.395 176.000 0.103 0.000 0.980 54 Q CA 1.733 57.585 55.803 0.082 0.000 0.840 54 Q CB -0.206 28.556 28.738 0.040 0.000 0.898 54 Q HN 0.378 nan 8.270 nan 0.000 0.424 55 V N 1.072 121.021 119.914 0.059 0.000 2.343 55 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 55 V C 2.210 178.348 176.094 0.073 0.000 1.051 55 V CA 1.506 63.831 62.300 0.042 0.000 1.036 55 V CB -0.482 31.343 31.823 0.003 0.000 0.654 55 V HN 0.316 nan 8.190 nan 0.000 0.451 56 L N -1.479 119.797 121.223 0.089 0.000 2.017 56 L HA -0.222 4.116 4.340 -0.003 0.000 0.208 56 L C 2.463 179.545 176.870 0.353 0.000 1.073 56 L CA 2.071 57.027 54.840 0.193 0.000 0.745 56 L CB -0.712 41.425 42.059 0.130 0.000 0.894 56 L HN 0.350 nan 8.230 nan 0.000 0.432 57 Y N 0.756 121.196 120.300 0.232 0.000 2.165 57 Y HA -0.271 4.277 4.550 -0.005 0.000 0.286 57 Y C 2.770 178.665 175.900 -0.007 0.000 1.155 57 Y CA 1.582 59.658 58.100 -0.040 0.000 1.164 57 Y CB -0.092 38.122 38.460 -0.410 0.000 0.978 57 Y HN -0.006 nan 8.280 nan 0.000 0.513 58 R N -0.636 119.910 120.500 0.076 0.000 2.115 58 R HA -0.110 4.228 4.340 -0.003 0.000 0.230 58 R C 2.511 178.775 176.300 -0.059 0.000 1.111 58 R CA 0.900 57.001 56.100 0.001 0.000 0.976 58 R CB -0.804 29.520 30.300 0.039 0.000 0.870 58 R HN 0.511 nan 8.270 nan 0.000 0.445 59 G N 0.873 109.669 108.800 -0.007 0.000 2.453 59 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.215 59 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.215 59 G C 1.207 176.052 174.900 -0.093 0.000 1.201 59 G CA 0.511 45.603 45.100 -0.014 0.000 0.784 59 G HN 0.235 nan 8.290 nan 0.000 0.545 60 F N 1.431 121.205 119.950 -0.294 0.000 2.065 60 F HA -0.075 4.450 4.527 -0.004 0.000 0.298 60 F C 2.616 178.130 175.800 -0.477 0.000 1.112 60 F CA 2.140 59.844 58.000 -0.493 0.000 1.212 60 F CB 0.040 38.735 39.000 -0.508 0.000 0.975 60 F HN -0.030 nan 8.300 nan 0.000 0.476 61 K N 0.459 120.598 120.400 -0.435 0.000 2.360 61 K HA -0.147 4.171 4.320 -0.003 0.000 0.201 61 K C 1.496 177.914 176.600 -0.304 0.000 1.046 61 K CA 0.857 56.881 56.287 -0.438 0.000 0.945 61 K CB -0.463 31.762 32.500 -0.458 0.000 0.750 61 K HN 0.410 nan 8.250 nan 0.000 0.464 62 N N 0.256 118.794 118.700 -0.271 0.000 2.402 62 N HA -0.059 4.679 4.740 -0.003 0.000 0.174 62 N C 1.250 176.620 175.510 -0.232 0.000 1.027 62 N CA 0.473 53.402 53.050 -0.201 0.000 0.891 62 N CB 0.323 38.728 38.487 -0.137 0.000 1.016 62 N HN 0.129 nan 8.380 nan 0.000 0.439 63 E N 0.346 120.356 120.200 -0.317 0.000 2.208 63 E HA -0.019 4.329 4.350 -0.003 0.000 0.193 63 E C 0.789 177.168 176.600 -0.369 0.000 0.988 63 E CA 0.337 56.541 56.400 -0.325 0.000 0.828 63 E CB -0.004 29.484 29.700 -0.353 0.000 0.763 63 E HN 0.413 nan 8.360 nan 0.000 0.478 64 C N -1.519 117.487 119.300 -0.490 0.000 2.607 64 C HA 0.498 4.956 4.460 -0.003 0.000 0.350 64 C C -2.190 172.602 174.990 -0.330 0.000 1.101 64 C CA -1.903 56.890 59.018 -0.375 0.000 1.282 64 C CB 2.008 29.516 27.740 -0.387 0.000 1.825 64 C HN -0.076 nan 8.230 nan 0.000 0.460 65 P HA -0.107 nan 4.420 nan 0.000 0.217 65 P C 1.980 179.223 177.300 -0.095 0.000 1.151 65 P CA 2.143 65.162 63.100 -0.136 0.000 0.828 65 P CB 0.161 31.806 31.700 -0.091 0.000 0.788 66 S N -0.978 114.667 115.700 -0.090 0.000 2.509 66 S HA -0.328 4.140 4.470 -0.003 0.000 0.285 66 S C 1.919 176.517 174.600 -0.003 0.000 1.185 66 S CA 2.785 60.956 58.200 -0.047 0.000 1.152 66 S CB -1.444 61.719 63.200 -0.062 0.000 1.088 66 S HN 0.400 nan 8.310 nan 0.000 0.446 67 G N -1.138 107.655 108.800 -0.010 0.000 2.284 67 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.247 67 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.247 67 G C 0.393 175.434 174.900 0.234 0.000 1.012 67 G CA 0.735 45.929 45.100 0.157 0.000 0.618 67 G HN 1.802 nan 8.290 nan 0.000 0.521 68 V N -0.874 119.108 119.914 0.114 0.000 2.378 68 V HA 0.823 4.941 4.120 -0.003 0.000 0.288 68 V C 0.217 176.361 176.094 0.084 0.000 1.016 68 V CA -1.158 61.223 62.300 0.134 0.000 0.840 68 V CB 1.854 33.749 31.823 0.120 0.000 0.994 68 V HN 0.586 nan 8.190 nan 0.000 0.431 69 V N 7.295 127.281 119.914 0.120 0.000 2.353 69 V HA 0.344 4.462 4.120 -0.003 0.000 0.264 69 V C 0.554 176.845 176.094 0.327 0.000 1.049 69 V CA -0.420 61.934 62.300 0.089 0.000 0.896 69 V CB 0.380 32.171 31.823 -0.052 0.000 1.025 69 V HN 1.092 nan 8.190 nan 0.000 0.475 70 N N 3.671 122.532 118.700 0.269 0.000 2.476 70 N HA 0.155 4.893 4.740 -0.003 0.000 0.287 70 N C 0.893 176.557 175.510 0.257 0.000 1.262 70 N CA -0.676 52.546 53.050 0.286 0.000 0.980 70 N CB 1.212 39.752 38.487 0.087 0.000 1.163 70 N HN 0.565 nan 8.380 nan 0.000 0.592 71 E N -0.651 119.465 120.200 -0.140 0.000 2.150 71 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 71 E C 0.232 176.915 176.600 0.138 0.000 0.985 71 E CA 1.176 57.522 56.400 -0.090 0.000 0.814 71 E CB 0.026 29.469 29.700 -0.428 0.000 0.752 71 E HN 0.512 nan 8.360 nan 0.000 0.466 72 D N -0.297 120.142 120.400 0.065 0.000 2.097 72 D HA -0.165 4.473 4.640 -0.003 0.000 0.195 72 D C 2.121 178.489 176.300 0.113 0.000 0.989 72 D CA 2.095 56.141 54.000 0.076 0.000 0.827 72 D CB -0.733 40.086 40.800 0.031 0.000 0.966 72 D HN 0.330 nan 8.370 nan 0.000 0.456 73 T N -1.122 113.492 114.554 0.100 0.000 2.720 73 T HA -0.213 4.135 4.350 -0.003 0.000 0.268 73 T C 1.956 176.731 174.700 0.125 0.000 1.037 73 T CA 0.674 62.807 62.100 0.055 0.000 1.144 73 T CB -0.836 68.013 68.868 -0.032 0.000 0.864 73 T HN -0.028 nan 8.240 nan 0.000 0.444 74 F N 3.261 123.302 119.950 0.153 0.000 2.091 74 F HA -0.044 4.482 4.527 -0.002 0.000 0.299 74 F C 3.029 179.023 175.800 0.324 0.000 1.103 74 F CA 1.722 59.880 58.000 0.265 0.000 1.228 74 F CB -1.098 38.102 39.000 0.334 0.000 0.984 74 F HN 0.373 nan 8.300 nan 0.000 0.477 75 K N 0.521 121.195 120.400 0.457 0.000 1.978 75 K HA -0.246 4.072 4.320 -0.003 0.000 0.214 75 K C 1.795 178.577 176.600 0.303 0.000 1.049 75 K CA 1.942 58.432 56.287 0.337 0.000 0.939 75 K CB -1.687 30.936 32.500 0.203 0.000 0.721 75 K HN 0.669 nan 8.250 nan 0.000 0.441 76 Q N -0.041 119.878 119.800 0.199 0.000 2.364 76 Q HA 0.096 4.434 4.340 -0.003 0.000 0.207 76 Q C 1.957 178.019 176.000 0.104 0.000 0.970 76 Q CA 1.397 57.278 55.803 0.130 0.000 0.888 76 Q CB -0.460 28.320 28.738 0.070 0.000 0.951 76 Q HN 0.608 nan 8.270 nan 0.000 0.469 77 I N -0.454 120.189 120.570 0.123 0.000 2.756 77 I HA -0.183 3.985 4.170 -0.003 0.000 0.262 77 I C 0.992 177.061 176.117 -0.080 0.000 1.225 77 I CA 0.957 62.253 61.300 -0.007 0.000 1.472 77 I CB -0.002 37.944 38.000 -0.090 0.000 1.094 77 I HN 0.183 nan 8.210 nan 0.000 0.454 78 Y N -0.225 120.164 120.300 0.149 0.000 2.458 78 Y HA 0.283 4.832 4.550 -0.002 0.000 0.254 78 Y C 2.413 178.372 175.900 0.099 0.000 1.120 78 Y CA 0.315 58.503 58.100 0.148 0.000 1.282 78 Y CB -0.276 38.317 38.460 0.222 0.000 1.109 78 Y HN 0.023 nan 8.280 nan 0.000 0.526 79 A N 0.408 123.348 122.820 0.201 0.000 1.971 79 A HA -0.365 3.953 4.320 -0.003 0.000 0.222 79 A C 1.931 179.566 177.584 0.086 0.000 1.182 79 A CA 2.512 54.625 52.037 0.126 0.000 0.649 79 A CB -0.540 18.515 19.000 0.090 0.000 0.818 79 A HN 0.483 nan 8.150 nan 0.000 0.458 80 Q N -1.754 118.076 119.800 0.050 0.000 2.020 80 Q HA 0.081 4.419 4.340 -0.003 0.000 0.198 80 Q C 2.204 178.223 176.000 0.032 0.000 0.974 80 Q CA 1.935 57.751 55.803 0.021 0.000 0.829 80 Q CB -0.972 27.755 28.738 -0.018 0.000 0.894 80 Q HN 0.761 nan 8.270 nan 0.000 0.433 81 F N 0.316 120.283 119.950 0.030 0.000 2.065 81 F HA -0.192 4.333 4.527 -0.003 0.000 0.290 81 F C 1.252 177.092 175.800 0.066 0.000 1.079 81 F CA 1.898 59.932 58.000 0.057 0.000 1.261 81 F CB -1.424 37.686 39.000 0.184 0.000 0.968 81 F HN 0.213 nan 8.300 nan 0.000 0.496 82 F N -0.062 119.937 119.950 0.081 0.000 2.563 82 F HA 0.698 5.223 4.527 -0.003 0.000 0.316 82 F C -1.201 174.646 175.800 0.077 0.000 1.076 82 F CA -2.050 55.991 58.000 0.068 0.000 0.921 82 F CB 0.634 39.670 39.000 0.060 0.000 1.209 82 F HN -0.052 nan 8.300 nan 0.000 0.462 83 P HA -0.112 nan 4.420 nan 0.000 0.198 83 P C 0.279 177.674 177.300 0.159 0.000 1.043 83 P CA 2.222 65.378 63.100 0.094 0.000 0.892 83 P CB -0.274 31.469 31.700 0.072 0.000 0.701 84 H N -0.287 118.788 119.070 0.008 0.000 2.508 84 H HA 0.656 5.210 4.556 -0.003 0.000 0.224 84 H C 0.131 175.464 175.328 0.008 0.000 1.723 84 H CA -1.126 54.927 56.048 0.009 0.000 1.251 84 H CB -0.859 28.906 29.762 0.005 0.000 1.627 84 H HN 0.142 nan 8.280 nan 0.000 0.543 85 G N 0.089 108.913 108.800 0.038 0.000 2.630 85 G HA2 0.323 4.281 3.960 -0.003 0.000 0.296 85 G HA3 0.323 4.281 3.960 -0.003 0.000 0.296 85 G C -1.438 173.474 174.900 0.020 0.000 1.285 85 G CA -0.822 44.265 45.100 -0.021 0.000 0.958 85 G HN 0.401 nan 8.290 nan 0.000 0.479 86 D N 0.160 120.567 120.400 0.013 0.000 2.462 86 D HA 0.436 5.074 4.640 -0.003 0.000 0.245 86 D C 0.425 176.756 176.300 0.053 0.000 1.122 86 D CA -0.572 53.451 54.000 0.039 0.000 0.864 86 D CB 1.656 42.470 40.800 0.023 0.000 1.098 86 D HN 0.372 nan 8.370 nan 0.000 0.541 87 A N 3.211 126.087 122.820 0.093 0.000 2.415 87 A HA 0.070 4.388 4.320 -0.003 0.000 0.248 87 A C 1.849 179.523 177.584 0.149 0.000 1.299 87 A CA 0.145 52.253 52.037 0.118 0.000 0.899 87 A CB 0.064 19.160 19.000 0.158 0.000 0.997 87 A HN 0.500 nan 8.150 nan 0.000 0.506 88 S N 0.858 116.626 115.700 0.113 0.000 2.359 88 S HA -0.230 4.238 4.470 -0.003 0.000 0.223 88 S C 2.331 176.994 174.600 0.105 0.000 1.039 88 S CA 2.978 61.240 58.200 0.105 0.000 1.042 88 S CB -0.604 62.636 63.200 0.068 0.000 0.915 88 S HN 0.842 nan 8.310 nan 0.000 0.439 89 T N -1.568 113.032 114.554 0.077 0.000 2.821 89 T HA -0.138 4.211 4.350 -0.003 0.000 0.267 89 T C 1.751 176.482 174.700 0.051 0.000 1.046 89 T CA 1.436 63.577 62.100 0.069 0.000 1.139 89 T CB -0.974 67.891 68.868 -0.005 0.000 0.871 89 T HN 0.593 nan 8.240 nan 0.000 0.454 90 Y N 2.586 122.816 120.300 -0.118 0.000 2.181 90 Y HA 0.068 4.616 4.550 -0.004 0.000 0.288 90 Y C 2.767 178.637 175.900 -0.050 0.000 1.146 90 Y CA 1.041 59.045 58.100 -0.161 0.000 1.164 90 Y CB -0.952 37.401 38.460 -0.178 0.000 0.982 90 Y HN 0.298 nan 8.280 nan 0.000 0.515 91 A N -0.078 122.730 122.820 -0.020 0.000 1.940 91 A HA -0.386 3.932 4.320 -0.003 0.000 0.221 91 A C 2.063 179.583 177.584 -0.107 0.000 1.190 91 A CA 2.428 54.416 52.037 -0.080 0.000 0.647 91 A CB -1.506 17.586 19.000 0.153 0.000 0.821 91 A HN 0.792 nan 8.150 nan 0.000 0.457 92 H N -1.954 117.104 119.070 -0.020 0.000 2.321 92 H HA -0.158 4.396 4.556 -0.003 0.000 0.300 92 H C 1.744 177.098 175.328 0.044 0.000 1.087 92 H CA 2.242 58.316 56.048 0.045 0.000 1.319 92 H CB -0.329 29.508 29.762 0.125 0.000 1.379 92 H HN 0.533 nan 8.280 nan 0.000 0.501 93 Y N -0.590 119.500 120.300 -0.351 0.000 2.263 93 Y HA -0.077 4.471 4.550 -0.003 0.000 0.292 93 Y C 2.444 178.053 175.900 -0.486 0.000 1.130 93 Y CA 0.793 58.638 58.100 -0.425 0.000 1.179 93 Y CB -0.846 37.430 38.460 -0.307 0.000 0.998 93 Y HN 0.256 nan 8.280 nan 0.000 0.532 94 L N -0.779 120.138 121.223 -0.510 0.000 2.083 94 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 94 L C 2.193 178.879 176.870 -0.306 0.000 1.083 94 L CA 1.457 56.005 54.840 -0.486 0.000 0.752 94 L CB -1.214 40.434 42.059 -0.685 0.000 0.899 94 L HN 0.200 nan 8.230 nan 0.000 0.433 95 F N 1.329 120.958 119.950 -0.536 0.000 2.031 95 F HA -0.272 4.252 4.527 -0.004 0.000 0.295 95 F C 1.968 177.712 175.800 -0.093 0.000 1.133 95 F CA 1.970 59.765 58.000 -0.341 0.000 1.188 95 F CB -0.406 38.440 39.000 -0.258 0.000 0.974 95 F HN 0.481 nan 8.300 nan 0.000 0.473 96 N N 0.442 119.150 118.700 0.013 0.000 2.421 96 N HA 0.134 4.872 4.740 -0.003 0.000 0.201 96 N C 0.846 176.240 175.510 -0.194 0.000 1.198 96 N CA 0.652 53.664 53.050 -0.063 0.000 0.838 96 N CB -0.395 38.055 38.487 -0.062 0.000 1.011 96 N HN 0.295 nan 8.380 nan 0.000 0.463 97 A N -0.347 122.326 122.820 -0.245 0.000 1.970 97 A HA 0.181 4.499 4.320 -0.003 0.000 0.216 97 A C 0.872 178.213 177.584 -0.406 0.000 1.170 97 A CA 0.422 52.211 52.037 -0.414 0.000 0.645 97 A CB -0.369 18.281 19.000 -0.584 0.000 0.816 97 A HN 0.210 nan 8.150 nan 0.000 0.447 98 F N -0.851 118.956 119.950 -0.239 0.000 2.362 98 F HA 0.272 4.797 4.527 -0.003 0.000 0.178 98 F C 1.225 176.908 175.800 -0.195 0.000 0.735 98 F CA 0.542 58.445 58.000 -0.161 0.000 1.023 98 F CB -0.833 38.079 39.000 -0.146 0.000 2.259 98 F HN 0.141 nan 8.300 nan 0.000 0.720 99 D N -0.564 119.857 120.400 0.035 0.000 2.782 99 D HA -0.188 4.450 4.640 -0.003 0.000 0.230 99 D C 1.064 177.388 176.300 0.040 0.000 1.165 99 D CA 1.024 55.030 54.000 0.010 0.000 0.664 99 D CB -0.759 40.059 40.800 0.031 0.000 1.056 99 D HN 0.372 nan 8.370 nan 0.000 0.423 100 T N -2.546 112.042 114.554 0.057 0.000 2.867 100 T HA -0.135 4.213 4.350 -0.003 0.000 0.268 100 T C 1.974 176.701 174.700 0.045 0.000 1.057 100 T CA 1.540 63.659 62.100 0.032 0.000 1.136 100 T CB -0.112 68.774 68.868 0.031 0.000 0.874 100 T HN 0.269 nan 8.240 nan 0.000 0.466 101 T N 1.039 115.632 114.554 0.065 0.000 2.951 101 T HA -0.050 4.298 4.350 -0.003 0.000 0.268 101 T C 0.744 175.478 174.700 0.057 0.000 1.073 101 T CA 0.439 62.576 62.100 0.062 0.000 1.134 101 T CB -0.185 68.727 68.868 0.073 0.000 0.884 101 T HN 0.185 nan 8.240 nan 0.000 0.479 102 Q N 0.438 120.274 119.800 0.060 0.000 2.468 102 Q HA -0.145 4.193 4.340 -0.003 0.000 0.289 102 Q C 0.617 176.661 176.000 0.074 0.000 1.299 102 Q CA 0.852 56.694 55.803 0.065 0.000 0.838 102 Q CB -2.446 26.321 28.738 0.048 0.000 1.195 102 Q HN 0.520 nan 8.270 nan 0.000 0.456 103 T N -2.267 112.338 114.554 0.086 0.000 3.258 103 T HA 0.432 4.780 4.350 -0.003 0.000 0.263 103 T C 1.360 176.128 174.700 0.114 0.000 0.983 103 T CA 1.421 63.574 62.100 0.088 0.000 0.907 103 T CB -0.161 68.756 68.868 0.082 0.000 1.096 103 T HN 0.728 nan 8.240 nan 0.000 0.556 104 G N 1.034 109.917 108.800 0.139 0.000 2.507 104 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.240 104 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.240 104 G C 0.322 175.398 174.900 0.294 0.000 1.119 104 G CA 0.495 45.703 45.100 0.180 0.000 0.664 104 G HN 0.939 nan 8.290 nan 0.000 0.516 105 S N -1.157 114.696 115.700 0.254 0.000 2.627 105 S HA 0.677 5.145 4.470 -0.003 0.000 0.283 105 S C -0.374 174.326 174.600 0.166 0.000 1.127 105 S CA 0.230 58.621 58.200 0.318 0.000 0.863 105 S CB 1.899 65.247 63.200 0.246 0.000 1.121 105 S HN 1.743 nan 8.310 nan 0.000 0.479 106 V N 0.863 120.846 119.914 0.115 0.000 2.364 106 V HA 0.916 5.034 4.120 -0.003 0.000 0.272 106 V C 0.138 176.305 176.094 0.121 0.000 1.036 106 V CA -0.478 61.832 62.300 0.017 0.000 0.880 106 V CB -0.023 31.669 31.823 -0.218 0.000 0.991 106 V HN 1.065 nan 8.190 nan 0.000 0.460 107 K N 3.273 123.747 120.400 0.123 0.000 2.107 107 K HA 0.516 4.834 4.320 -0.003 0.000 0.251 107 K C 0.414 177.051 176.600 0.062 0.000 1.012 107 K CA 0.038 56.415 56.287 0.150 0.000 0.920 107 K CB 0.283 32.864 32.500 0.136 0.000 1.033 107 K HN 0.912 nan 8.250 nan 0.000 0.478 108 F N 1.487 121.278 119.950 -0.265 0.000 2.126 108 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 108 F C 2.335 178.017 175.800 -0.197 0.000 1.096 108 F CA 2.692 60.255 58.000 -0.729 0.000 1.255 108 F CB 0.270 38.798 39.000 -0.787 0.000 0.997 108 F HN 0.792 nan 8.300 nan 0.000 0.479 109 E N 0.093 120.315 120.200 0.035 0.000 2.118 109 E HA -0.245 4.103 4.350 -0.003 0.000 0.195 109 E C 1.633 178.234 176.600 0.001 0.000 0.992 109 E CA 1.570 57.979 56.400 0.015 0.000 0.804 109 E CB -0.978 28.791 29.700 0.116 0.000 0.741 109 E HN 0.485 nan 8.360 nan 0.000 0.458 110 D N 0.930 121.371 120.400 0.068 0.000 2.084 110 D HA -0.150 4.488 4.640 -0.003 0.000 0.194 110 D C 1.835 178.291 176.300 0.259 0.000 0.990 110 D CA 0.939 55.053 54.000 0.190 0.000 0.826 110 D CB -0.767 40.183 40.800 0.250 0.000 0.971 110 D HN 0.224 nan 8.370 nan 0.000 0.453 111 F N 1.883 121.805 119.950 -0.048 0.000 2.120 111 F HA -0.277 4.248 4.527 -0.002 0.000 0.300 111 F C 2.208 177.920 175.800 -0.147 0.000 1.095 111 F CA 1.786 59.749 58.000 -0.062 0.000 1.249 111 F CB -0.054 38.761 39.000 -0.308 0.000 0.995 111 F HN -0.078 nan 8.300 nan 0.000 0.480 112 V N -2.809 116.987 119.914 -0.197 0.000 2.591 112 V HA -0.138 3.980 4.120 -0.003 0.000 0.249 112 V C 2.032 178.113 176.094 -0.022 0.000 1.053 112 V CA 1.827 64.032 62.300 -0.158 0.000 1.068 112 V CB -1.518 30.176 31.823 -0.215 0.000 0.689 112 V HN 0.397 nan 8.190 nan 0.000 0.462 113 T N 1.691 116.232 114.554 -0.022 0.000 2.622 113 T HA -0.149 4.200 4.350 -0.003 0.000 0.266 113 T C 2.268 176.923 174.700 -0.074 0.000 1.047 113 T CA 2.227 64.314 62.100 -0.021 0.000 1.159 113 T CB -0.872 68.014 68.868 0.030 0.000 0.863 113 T HN 0.789 nan 8.240 nan 0.000 0.422 114 A N 1.432 124.228 122.820 -0.039 0.000 1.896 114 A HA -0.168 4.150 4.320 -0.003 0.000 0.220 114 A C 2.379 179.716 177.584 -0.412 0.000 1.206 114 A CA 1.906 53.818 52.037 -0.208 0.000 0.647 114 A CB -1.199 17.813 19.000 0.020 0.000 0.828 114 A HN 0.482 nan 8.150 nan 0.000 0.455 115 L N -0.938 120.108 121.223 -0.295 0.000 2.141 115 L HA -0.116 4.222 4.340 -0.003 0.000 0.209 115 L C 2.915 179.731 176.870 -0.091 0.000 1.094 115 L CA 1.356 56.066 54.840 -0.217 0.000 0.763 115 L CB -0.223 41.731 42.059 -0.176 0.000 0.908 115 L HN 0.532 nan 8.230 nan 0.000 0.437 116 S N -0.083 115.534 115.700 -0.138 0.000 2.382 116 S HA -0.135 4.333 4.470 -0.003 0.000 0.228 116 S C 1.898 176.310 174.600 -0.314 0.000 1.027 116 S CA 1.087 59.016 58.200 -0.452 0.000 0.991 116 S CB -0.166 62.751 63.200 -0.472 0.000 0.823 116 S HN 0.315 nan 8.310 nan 0.000 0.469 117 I N 0.616 121.032 120.570 -0.256 0.000 2.193 117 I HA -0.090 4.078 4.170 -0.003 0.000 0.240 117 I C 2.058 178.030 176.117 -0.243 0.000 1.084 117 I CA 0.685 61.854 61.300 -0.218 0.000 1.365 117 I CB -0.298 37.589 38.000 -0.190 0.000 1.064 117 I HN 0.268 nan 8.210 nan 0.000 0.410 118 L N 0.138 121.142 121.223 -0.366 0.000 2.131 118 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 118 L C 2.087 178.846 176.870 -0.185 0.000 1.092 118 L CA 1.840 56.483 54.840 -0.329 0.000 0.759 118 L CB -0.557 41.213 42.059 -0.482 0.000 0.903 118 L HN 0.225 nan 8.230 nan 0.000 0.435 119 L N -2.449 118.683 121.223 -0.152 0.000 2.556 119 L HA 0.121 4.459 4.340 -0.003 0.000 0.226 119 L C 1.932 178.739 176.870 -0.105 0.000 1.089 119 L CA -0.002 54.776 54.840 -0.103 0.000 0.864 119 L CB -0.002 42.039 42.059 -0.030 0.000 1.067 119 L HN 0.111 nan 8.230 nan 0.000 0.477 120 R N -0.167 120.254 120.500 -0.131 0.000 2.573 120 R HA 0.251 4.589 4.340 -0.003 0.000 0.224 120 R C 0.916 177.167 176.300 -0.082 0.000 0.904 120 R CA 0.492 56.529 56.100 -0.106 0.000 0.995 120 R CB -0.026 30.150 30.300 -0.206 0.000 1.430 120 R HN 0.168 nan 8.270 nan 0.000 0.631 121 G N 1.226 109.963 108.800 -0.105 0.000 2.732 121 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.244 121 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.244 121 G C 0.105 174.992 174.900 -0.021 0.000 1.226 121 G CA 0.176 45.237 45.100 -0.065 0.000 0.860 121 G HN 0.098 nan 8.290 nan 0.000 0.583 122 T N -1.287 113.266 114.554 -0.002 0.000 2.855 122 T HA 0.042 4.390 4.350 -0.003 0.000 0.314 122 T C 1.796 176.525 174.700 0.049 0.000 1.077 122 T CA 0.033 62.146 62.100 0.022 0.000 1.095 122 T CB 0.782 69.661 68.868 0.019 0.000 0.987 122 T HN 0.293 nan 8.240 nan 0.000 0.546 123 V N 3.729 123.672 119.914 0.048 0.000 2.252 123 V HA -0.196 3.922 4.120 -0.003 0.000 0.249 123 V C 2.476 178.608 176.094 0.064 0.000 1.056 123 V CA 2.445 64.768 62.300 0.039 0.000 1.022 123 V CB -1.220 30.614 31.823 0.018 0.000 0.641 123 V HN 0.994 nan 8.190 nan 0.000 0.445 124 H N 0.362 119.423 119.070 -0.015 0.000 2.321 124 H HA -0.232 4.322 4.556 -0.003 0.000 0.295 124 H C 2.432 177.770 175.328 0.018 0.000 1.102 124 H CA 2.564 58.605 56.048 -0.012 0.000 1.266 124 H CB -0.033 29.717 29.762 -0.020 0.000 1.363 124 H HN 0.570 nan 8.280 nan 0.000 0.492 125 E N -0.234 120.112 120.200 0.244 0.000 2.077 125 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 125 E C 2.648 179.342 176.600 0.157 0.000 0.989 125 E CA 1.526 58.037 56.400 0.186 0.000 0.800 125 E CB 0.051 29.807 29.700 0.094 0.000 0.746 125 E HN 0.575 nan 8.360 nan 0.000 0.452 126 K N 0.855 121.315 120.400 0.100 0.000 2.097 126 K HA -0.064 4.254 4.320 -0.003 0.000 0.205 126 K C 1.870 178.567 176.600 0.161 0.000 1.050 126 K CA 1.011 57.350 56.287 0.086 0.000 0.938 126 K CB -0.803 31.711 32.500 0.024 0.000 0.718 126 K HN 0.060 nan 8.250 nan 0.000 0.442 127 L N -0.423 120.869 121.223 0.115 0.000 2.072 127 L HA -0.038 4.300 4.340 -0.003 0.000 0.205 127 L C 3.005 180.012 176.870 0.228 0.000 1.079 127 L CA 1.057 55.978 54.840 0.135 0.000 0.752 127 L CB -0.168 41.866 42.059 -0.042 0.000 0.906 127 L HN 0.389 nan 8.230 nan 0.000 0.436 128 R N -0.703 119.874 120.500 0.127 0.000 2.120 128 R HA -0.244 4.094 4.340 -0.003 0.000 0.234 128 R C 2.175 178.580 176.300 0.175 0.000 1.123 128 R CA 1.754 57.930 56.100 0.127 0.000 0.975 128 R CB -0.317 30.041 30.300 0.097 0.000 0.866 128 R HN 0.386 nan 8.270 nan 0.000 0.446 129 W N 0.581 121.897 121.300 0.025 0.000 2.381 129 W HA -0.135 4.523 4.660 -0.003 0.000 0.301 129 W C 2.099 178.567 176.519 -0.086 0.000 1.205 129 W CA 1.836 59.155 57.345 -0.045 0.000 1.285 129 W CB -0.342 29.073 29.460 -0.076 0.000 1.133 129 W HN -0.049 nan 8.180 nan 0.000 0.521 130 T N 0.334 115.031 114.554 0.238 0.000 2.788 130 T HA -0.247 4.101 4.350 -0.003 0.000 0.268 130 T C 1.471 175.940 174.700 -0.385 0.000 1.044 130 T CA 1.557 63.617 62.100 -0.065 0.000 1.139 130 T CB -0.659 68.221 68.868 0.020 0.000 0.867 130 T HN 0.181 nan 8.240 nan 0.000 0.454 131 F N 2.456 122.252 119.950 -0.256 0.000 2.134 131 F HA -0.091 4.434 4.527 -0.003 0.000 0.299 131 F C 2.199 177.819 175.800 -0.301 0.000 1.097 131 F CA 1.199 59.000 58.000 -0.331 0.000 1.264 131 F CB -0.322 38.603 39.000 -0.125 0.000 1.001 131 F HN 0.123 nan 8.300 nan 0.000 0.479 132 N N 0.453 119.037 118.700 -0.194 0.000 2.309 132 N HA -0.151 4.587 4.740 -0.003 0.000 0.182 132 N C 1.854 177.080 175.510 -0.474 0.000 1.018 132 N CA 1.050 53.904 53.050 -0.327 0.000 0.876 132 N CB -0.184 38.094 38.487 -0.348 0.000 0.972 132 N HN 0.298 nan 8.380 nan 0.000 0.434 133 L N 0.494 121.366 121.223 -0.584 0.000 2.072 133 L HA -0.089 4.249 4.340 -0.003 0.000 0.205 133 L C 1.663 178.388 176.870 -0.242 0.000 1.079 133 L CA 1.576 56.121 54.840 -0.493 0.000 0.752 133 L CB -0.872 40.883 42.059 -0.506 0.000 0.906 133 L HN 0.066 nan 8.230 nan 0.000 0.436 134 Y N -0.551 119.544 120.300 -0.342 0.000 2.263 134 Y HA -0.033 4.515 4.550 -0.003 0.000 0.292 134 Y C 1.049 176.725 175.900 -0.373 0.000 1.130 134 Y CA 0.322 58.218 58.100 -0.341 0.000 1.179 134 Y CB -0.982 37.206 38.460 -0.452 0.000 0.998 134 Y HN 0.284 nan 8.280 nan 0.000 0.532 135 D N 0.913 121.094 120.400 -0.366 0.000 2.489 135 D HA 0.057 4.695 4.640 -0.003 0.000 0.237 135 D C 1.079 177.243 176.300 -0.227 0.000 1.212 135 D CA 0.161 53.959 54.000 -0.337 0.000 1.058 135 D CB -0.463 40.062 40.800 -0.459 0.000 1.098 135 D HN 0.205 nan 8.370 nan 0.000 0.509 136 I N 2.413 122.876 120.570 -0.179 0.000 2.127 136 I HA -0.284 3.884 4.170 -0.003 0.000 0.241 136 I C 1.714 177.706 176.117 -0.208 0.000 1.075 136 I CA 1.321 62.482 61.300 -0.233 0.000 1.334 136 I CB -0.459 37.376 38.000 -0.275 0.000 1.040 136 I HN 0.473 nan 8.210 nan 0.000 0.405 137 N N 0.955 119.568 118.700 -0.144 0.000 2.421 137 N HA 0.044 4.782 4.740 -0.003 0.000 0.201 137 N C -0.157 175.301 175.510 -0.087 0.000 1.198 137 N CA -0.207 52.777 53.050 -0.111 0.000 0.838 137 N CB -0.047 38.393 38.487 -0.078 0.000 1.011 137 N HN 0.078 nan 8.380 nan 0.000 0.463 138 K N 0.974 121.315 120.400 -0.098 0.000 4.838 138 K HA -0.186 4.132 4.320 -0.003 0.000 0.300 138 K C -0.840 175.751 176.600 -0.016 0.000 0.861 138 K CA 1.112 57.361 56.287 -0.063 0.000 0.929 138 K CB -0.857 31.601 32.500 -0.069 0.000 1.772 138 K HN 0.734 nan 8.250 nan 0.000 0.422 139 D N -0.248 120.166 120.400 0.024 0.000 2.530 139 D HA 0.178 4.817 4.640 -0.003 0.000 0.253 139 D C 0.840 177.284 176.300 0.239 0.000 1.338 139 D CA 0.305 54.348 54.000 0.071 0.000 0.806 139 D CB 0.072 40.869 40.800 -0.005 0.000 1.160 139 D HN 0.453 nan 8.370 nan 0.000 0.514 140 G N -0.060 108.905 108.800 0.276 0.000 2.148 140 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.254 140 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.254 140 G C -0.432 174.796 174.900 0.547 0.000 0.981 140 G CA 0.376 45.752 45.100 0.459 0.000 0.670 140 G HN 0.446 nan 8.290 nan 0.000 0.528 141 Y N -0.825 119.561 120.300 0.142 0.000 2.406 141 Y HA 0.637 5.185 4.550 -0.003 0.000 0.340 141 Y C 0.469 176.361 175.900 -0.014 0.000 0.975 141 Y CA -1.236 56.939 58.100 0.125 0.000 1.056 141 Y CB 1.670 40.182 38.460 0.087 0.000 1.210 141 Y HN 0.078 nan 8.280 nan 0.000 0.448 142 I N 5.229 125.854 120.570 0.092 0.000 2.330 142 I HA 0.285 4.453 4.170 -0.003 0.000 0.289 142 I C -0.892 175.391 176.117 0.277 0.000 1.001 142 I CA -0.726 60.593 61.300 0.033 0.000 1.193 142 I CB 0.958 38.878 38.000 -0.134 0.000 1.345 142 I HN 0.605 nan 8.210 nan 0.000 0.461 143 N N 4.986 123.846 118.700 0.267 0.000 2.362 143 N HA 0.399 5.137 4.740 -0.003 0.000 0.299 143 N C 0.610 176.259 175.510 0.233 0.000 1.170 143 N CA -0.550 52.685 53.050 0.310 0.000 0.825 143 N CB 1.179 39.750 38.487 0.140 0.000 1.299 143 N HN 0.413 nan 8.380 nan 0.000 0.502 144 K N 0.773 121.139 120.400 -0.055 0.000 2.077 144 K HA -0.248 4.070 4.320 -0.003 0.000 0.213 144 K C 1.527 178.112 176.600 -0.024 0.000 1.051 144 K CA 2.094 58.282 56.287 -0.165 0.000 0.929 144 K CB -1.411 30.851 32.500 -0.397 0.000 0.715 144 K HN 0.781 nan 8.250 nan 0.000 0.451 145 E N 0.186 120.368 120.200 -0.029 0.000 2.113 145 E HA -0.266 4.082 4.350 -0.003 0.000 0.210 145 E C 2.161 178.766 176.600 0.010 0.000 1.040 145 E CA 2.281 58.674 56.400 -0.011 0.000 0.847 145 E CB -0.041 29.655 29.700 -0.007 0.000 0.755 145 E HN 0.946 nan 8.360 nan 0.000 0.459 146 E N -0.715 119.501 120.200 0.027 0.000 2.400 146 E HA -0.064 4.284 4.350 -0.003 0.000 0.195 146 E C 2.031 178.629 176.600 -0.002 0.000 1.012 146 E CA 0.143 56.562 56.400 0.031 0.000 0.875 146 E CB -0.153 29.555 29.700 0.014 0.000 0.859 146 E HN 0.060 nan 8.360 nan 0.000 0.498 147 M N 0.953 120.534 119.600 -0.031 0.000 2.132 147 M HA -0.025 4.454 4.480 -0.003 0.000 0.263 147 M C 2.125 178.319 176.300 -0.177 0.000 1.065 147 M CA 1.408 56.605 55.300 -0.172 0.000 1.122 147 M CB -0.170 32.386 32.600 -0.073 0.000 1.365 147 M HN 0.087 nan 8.290 nan 0.000 0.411 148 M N 0.121 119.667 119.600 -0.090 0.000 2.088 148 M HA -0.297 4.181 4.480 -0.003 0.000 0.256 148 M C 1.756 177.985 176.300 -0.117 0.000 1.071 148 M CA 1.951 57.188 55.300 -0.105 0.000 1.097 148 M CB -1.665 30.897 32.600 -0.062 0.000 1.315 148 M HN 0.287 nan 8.290 nan 0.000 0.406 149 D N 0.501 120.871 120.400 -0.049 0.000 2.126 149 D HA -0.189 4.449 4.640 -0.003 0.000 0.190 149 D C 2.027 178.212 176.300 -0.191 0.000 1.001 149 D CA 1.355 55.337 54.000 -0.031 0.000 0.841 149 D CB -0.246 40.685 40.800 0.217 0.000 0.949 149 D HN 0.286 nan 8.370 nan 0.000 0.446 150 I N 1.024 121.500 120.570 -0.157 0.000 2.127 150 I HA -0.207 3.961 4.170 -0.003 0.000 0.241 150 I C 2.706 178.692 176.117 -0.219 0.000 1.075 150 I CA 0.810 61.994 61.300 -0.195 0.000 1.334 150 I CB -1.231 36.682 38.000 -0.145 0.000 1.040 150 I HN -0.075 nan 8.210 nan 0.000 0.405 151 V N 1.170 120.913 119.914 -0.285 0.000 2.295 151 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 151 V C 2.525 178.387 176.094 -0.387 0.000 1.049 151 V CA 1.727 63.799 62.300 -0.379 0.000 1.024 151 V CB -0.797 30.732 31.823 -0.489 0.000 0.648 151 V HN 0.394 nan 8.190 nan 0.000 0.447 152 K N 0.657 120.871 120.400 -0.308 0.000 2.063 152 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 152 K C 2.303 178.840 176.600 -0.105 0.000 1.048 152 K CA 1.643 57.815 56.287 -0.190 0.000 0.928 152 K CB -0.524 31.895 32.500 -0.135 0.000 0.713 152 K HN 0.473 nan 8.250 nan 0.000 0.442 153 A N 1.064 123.785 122.820 -0.167 0.000 1.972 153 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 153 A C 2.112 179.666 177.584 -0.051 0.000 1.169 153 A CA 1.340 53.286 52.037 -0.151 0.000 0.635 153 A CB -0.462 18.314 19.000 -0.372 0.000 0.810 153 A HN 0.194 nan 8.150 nan 0.000 0.446 154 I N -2.421 118.118 120.570 -0.052 0.000 2.333 154 I HA -0.142 4.026 4.170 -0.003 0.000 0.246 154 I C 2.239 178.393 176.117 0.060 0.000 1.106 154 I CA 0.743 62.009 61.300 -0.057 0.000 1.411 154 I CB -0.266 37.696 38.000 -0.063 0.000 1.082 154 I HN 0.316 nan 8.210 nan 0.000 0.420 155 Y N 1.445 121.667 120.300 -0.130 0.000 2.151 155 Y HA -0.343 4.205 4.550 -0.003 0.000 0.284 155 Y C 2.369 178.217 175.900 -0.087 0.000 1.166 155 Y CA 1.370 59.406 58.100 -0.107 0.000 1.163 155 Y CB -0.857 37.542 38.460 -0.102 0.000 0.974 155 Y HN 0.247 nan 8.280 nan 0.000 0.511 156 D N -0.662 119.790 120.400 0.087 0.000 2.117 156 D HA -0.219 4.419 4.640 -0.003 0.000 0.197 156 D C 2.369 178.666 176.300 -0.006 0.000 0.987 156 D CA 1.450 55.462 54.000 0.020 0.000 0.829 156 D CB -0.576 40.230 40.800 0.010 0.000 0.961 156 D HN 0.378 nan 8.370 nan 0.000 0.460 157 M N -0.019 119.572 119.600 -0.015 0.000 2.108 157 M HA -0.227 4.251 4.480 -0.003 0.000 0.261 157 M C 2.351 178.636 176.300 -0.026 0.000 1.066 157 M CA 2.224 57.509 55.300 -0.025 0.000 1.107 157 M CB -0.005 32.531 32.600 -0.107 0.000 1.356 157 M HN 0.111 nan 8.290 nan 0.000 0.406 158 M N -0.818 118.752 119.600 -0.050 0.000 2.257 158 M HA 0.367 4.845 4.480 -0.003 0.000 0.260 158 M C 1.529 177.780 176.300 -0.081 0.000 1.102 158 M CA 1.525 56.788 55.300 -0.062 0.000 1.169 158 M CB -1.253 31.293 32.600 -0.090 0.000 1.323 158 M HN 0.749 nan 8.290 nan 0.000 0.447 159 G N -0.862 107.864 108.800 -0.123 0.000 2.508 159 G HA2 0.456 4.414 3.960 -0.003 0.000 0.232 159 G HA3 0.456 4.414 3.960 -0.003 0.000 0.232 159 G C 0.647 175.448 174.900 -0.166 0.000 1.450 159 G CA 0.563 45.577 45.100 -0.144 0.000 0.923 159 G HN 1.700 nan 8.290 nan 0.000 0.559 160 A N -0.068 122.639 122.820 -0.189 0.000 1.985 160 A HA 0.078 4.396 4.320 -0.003 0.000 0.223 160 A C 2.322 179.834 177.584 -0.120 0.000 1.189 160 A CA 3.412 55.326 52.037 -0.206 0.000 0.658 160 A CB -0.625 18.291 19.000 -0.140 0.000 0.820 160 A HN 2.127 nan 8.150 nan 0.000 0.464 161 Y N -2.310 117.932 120.300 -0.097 0.000 2.458 161 Y HA 0.389 4.937 4.550 -0.003 0.000 0.254 161 Y C 2.827 178.681 175.900 -0.076 0.000 1.120 161 Y CA 1.193 59.252 58.100 -0.069 0.000 1.282 161 Y CB -1.560 36.869 38.460 -0.050 0.000 1.109 161 Y HN 0.658 nan 8.280 nan 0.000 0.526 162 T N -0.584 113.891 114.554 -0.133 0.000 2.527 162 T HA -0.235 4.113 4.350 -0.003 0.000 0.258 162 T C 1.668 176.396 174.700 0.046 0.000 1.175 162 T CA 4.269 66.282 62.100 -0.145 0.000 1.168 162 T CB -1.127 67.654 68.868 -0.145 0.000 0.860 162 T HN 1.713 nan 8.240 nan 0.000 0.429 163 Y N -0.406 119.916 120.300 0.037 0.000 2.831 163 Y HA 0.460 5.008 4.550 -0.003 0.000 0.296 163 Y C 0.082 175.989 175.900 0.012 0.000 0.958 163 Y CA 0.302 58.427 58.100 0.042 0.000 1.179 163 Y CB -1.119 37.382 38.460 0.069 0.000 1.436 163 Y HN 0.523 nan 8.280 nan 0.000 0.588 164 P HA 0.394 nan 4.420 nan 0.000 0.209 164 P C 0.140 177.431 177.300 -0.015 0.000 1.053 164 P CA 2.273 65.361 63.100 -0.020 0.000 0.855 164 P CB -0.182 31.488 31.700 -0.050 0.000 0.566 165 V N -1.800 118.100 119.914 -0.023 0.000 3.077 165 V HA 0.343 4.462 4.120 -0.003 0.000 0.299 165 V C -0.583 175.502 176.094 -0.015 0.000 1.276 165 V CA -1.190 61.103 62.300 -0.012 0.000 0.993 165 V CB 1.342 33.164 31.823 -0.002 0.000 1.076 165 V HN 0.264 nan 8.190 nan 0.000 0.434 166 L N 4.409 125.628 121.223 -0.006 0.000 3.036 166 L HA 0.486 4.824 4.340 -0.003 0.000 0.304 166 L C 0.967 177.845 176.870 0.012 0.000 1.203 166 L CA 1.536 56.375 54.840 -0.002 0.000 1.194 166 L CB -1.213 40.848 42.059 0.003 0.000 1.517 166 L HN 2.647 nan 8.230 nan 0.000 0.423 167 A N 1.654 124.478 122.820 0.008 0.000 2.406 167 A HA 0.130 4.448 4.320 -0.003 0.000 0.675 167 A C 0.930 178.538 177.584 0.041 0.000 0.167 167 A CA 0.752 52.816 52.037 0.044 0.000 0.098 167 A CB -1.641 17.417 19.000 0.097 0.000 3.910 167 A HN 0.990 nan 8.150 nan 0.000 0.539 168 E N 1.349 121.567 120.200 0.029 0.000 1.996 168 E HA 0.275 4.623 4.350 -0.003 0.000 0.197 168 E C 1.207 177.870 176.600 0.104 0.000 1.002 168 E CA 2.675 59.106 56.400 0.051 0.000 0.840 168 E CB -0.848 28.875 29.700 0.038 0.000 0.786 168 E HN 2.516 nan 8.360 nan 0.000 0.469 169 D N -1.336 119.178 120.400 0.191 0.000 2.269 169 D HA 0.613 5.251 4.640 -0.003 0.000 0.244 169 D C 0.455 176.908 176.300 0.255 0.000 0.992 169 D CA 0.100 54.216 54.000 0.194 0.000 0.894 169 D CB 0.682 41.589 40.800 0.180 0.000 1.248 169 D HN 0.794 nan 8.370 nan 0.000 0.468 170 T N 0.368 115.014 114.554 0.153 0.000 2.937 170 T HA 0.426 4.774 4.350 -0.003 0.000 0.316 170 T C -1.120 173.623 174.700 0.071 0.000 1.079 170 T CA -0.601 61.566 62.100 0.111 0.000 1.131 170 T CB -0.233 68.669 68.868 0.057 0.000 1.000 170 T HN 0.236 nan 8.240 nan 0.000 0.549 171 P HA -0.058 nan 4.420 nan 0.000 0.222 171 P C 1.953 179.209 177.300 -0.074 0.000 1.142 171 P CA 1.426 64.386 63.100 -0.234 0.000 0.788 171 P CB 0.122 31.636 31.700 -0.310 0.000 0.767 172 R N -0.215 120.273 120.500 -0.020 0.000 2.056 172 R HA -0.056 4.282 4.340 -0.003 0.000 0.227 172 R C 2.405 178.724 176.300 0.032 0.000 1.149 172 R CA 2.120 58.219 56.100 -0.002 0.000 0.937 172 R CB -2.331 27.967 30.300 -0.004 0.000 0.835 172 R HN 0.336 nan 8.270 nan 0.000 0.430 173 Q N 0.383 120.207 119.800 0.040 0.000 2.576 173 Q HA -0.017 4.321 4.340 -0.003 0.000 0.219 173 Q C 1.515 177.526 176.000 0.018 0.000 0.976 173 Q CA 1.761 57.582 55.803 0.030 0.000 0.977 173 Q CB -1.090 27.660 28.738 0.019 0.000 0.988 173 Q HN 0.973 nan 8.270 nan 0.000 0.555 174 H N -2.911 116.163 119.070 0.007 0.000 2.735 174 H HA 0.231 4.785 4.556 -0.003 0.000 0.250 174 H C 1.854 177.204 175.328 0.035 0.000 0.948 174 H CA 0.679 56.732 56.048 0.008 0.000 1.137 174 H CB 1.267 30.986 29.762 -0.071 0.000 1.440 174 H HN 0.276 nan 8.280 nan 0.000 0.444 175 V N 0.945 120.955 119.914 0.160 0.000 2.427 175 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 175 V C 1.481 177.781 176.094 0.343 0.000 1.051 175 V CA 2.117 64.541 62.300 0.207 0.000 1.048 175 V CB -0.206 31.689 31.823 0.120 0.000 0.666 175 V HN 0.477 nan 8.190 nan 0.000 0.456 176 D N 0.193 120.711 120.400 0.196 0.000 2.117 176 D HA -0.145 4.493 4.640 -0.003 0.000 0.197 176 D C 2.197 178.608 176.300 0.186 0.000 0.987 176 D CA 1.811 55.910 54.000 0.166 0.000 0.829 176 D CB -0.490 40.354 40.800 0.073 0.000 0.961 176 D HN 0.485 nan 8.370 nan 0.000 0.460 177 V N -0.849 119.152 119.914 0.144 0.000 2.407 177 V HA -0.204 3.915 4.120 -0.003 0.000 0.248 177 V C 2.183 178.384 176.094 0.179 0.000 1.055 177 V CA 1.264 63.631 62.300 0.112 0.000 1.049 177 V CB -1.139 30.701 31.823 0.028 0.000 0.662 177 V HN 0.087 nan 8.190 nan 0.000 0.455 178 F N 0.894 120.897 119.950 0.088 0.000 2.026 178 F HA -0.157 4.368 4.527 -0.003 0.000 0.296 178 F C 2.095 177.916 175.800 0.034 0.000 1.133 178 F CA 2.564 60.599 58.000 0.057 0.000 1.188 178 F CB -0.431 38.586 39.000 0.028 0.000 0.968 178 F HN 0.162 nan 8.300 nan 0.000 0.476 179 F N 0.627 120.627 119.950 0.083 0.000 2.095 179 F HA -0.225 4.300 4.527 -0.003 0.000 0.298 179 F C 2.966 178.731 175.800 -0.058 0.000 1.104 179 F CA 2.181 60.159 58.000 -0.036 0.000 1.232 179 F CB -1.359 37.680 39.000 0.064 0.000 0.987 179 F HN 0.165 nan 8.300 nan 0.000 0.475 180 Q N 0.466 120.371 119.800 0.175 0.000 2.437 180 Q HA 0.052 4.391 4.340 -0.003 0.000 0.210 180 Q C 1.508 177.521 176.000 0.022 0.000 0.972 180 Q CA 1.674 57.530 55.803 0.088 0.000 0.903 180 Q CB -1.255 27.527 28.738 0.074 0.000 0.967 180 Q HN 0.478 nan 8.270 nan 0.000 0.486 181 K N -1.441 118.945 120.400 -0.024 0.000 2.592 181 K HA 0.720 5.038 4.320 -0.003 0.000 0.203 181 K C 0.998 177.505 176.600 -0.155 0.000 1.070 181 K CA 0.508 56.757 56.287 -0.063 0.000 1.062 181 K CB 0.193 32.676 32.500 -0.028 0.000 0.814 181 K HN 0.444 nan 8.250 nan 0.000 0.502 182 M N -0.555 118.901 119.600 -0.239 0.000 2.069 182 M HA 0.238 4.716 4.480 -0.003 0.000 0.208 182 M C -0.671 175.495 176.300 -0.223 0.000 1.459 182 M CA 0.172 55.269 55.300 -0.337 0.000 0.992 182 M CB 1.255 33.385 32.600 -0.783 0.000 1.566 182 M HN 0.235 nan 8.290 nan 0.000 0.571 183 D N 1.885 122.179 120.400 -0.177 0.000 2.367 183 D HA 0.032 4.670 4.640 -0.003 0.000 0.255 183 D C 0.905 177.203 176.300 -0.002 0.000 1.300 183 D CA 0.524 54.508 54.000 -0.028 0.000 0.959 183 D CB 0.587 41.492 40.800 0.174 0.000 1.064 183 D HN 0.143 nan 8.370 nan 0.000 0.509 184 K N 2.897 123.283 120.400 -0.023 0.000 1.991 184 K HA -0.163 4.155 4.320 -0.003 0.000 0.212 184 K C 1.380 177.982 176.600 0.003 0.000 1.049 184 K CA 1.298 57.575 56.287 -0.018 0.000 0.932 184 K CB 0.003 32.487 32.500 -0.028 0.000 0.717 184 K HN 0.575 nan 8.250 nan 0.000 0.441 185 N N 0.579 119.286 118.700 0.012 0.000 2.467 185 N HA -0.087 4.651 4.740 -0.003 0.000 0.184 185 N C -0.181 175.346 175.510 0.029 0.000 1.106 185 N CA 0.511 53.572 53.050 0.017 0.000 0.892 185 N CB 0.316 38.812 38.487 0.016 0.000 0.969 185 N HN -0.031 nan 8.380 nan 0.000 0.454 186 K N 0.643 121.071 120.400 0.046 0.000 3.299 186 K HA -0.101 4.217 4.320 -0.003 0.000 0.284 186 K C -0.319 176.314 176.600 0.055 0.000 1.235 186 K CA 0.965 57.286 56.287 0.056 0.000 0.833 186 K CB -1.751 30.771 32.500 0.037 0.000 1.330 186 K HN 0.583 nan 8.250 nan 0.000 0.510 187 D N -0.878 119.564 120.400 0.069 0.000 2.328 187 D HA 0.195 4.833 4.640 -0.003 0.000 0.221 187 D C 1.200 177.549 176.300 0.081 0.000 1.072 187 D CA 0.624 54.664 54.000 0.067 0.000 0.850 187 D CB -0.153 40.690 40.800 0.071 0.000 0.922 187 D HN 0.420 nan 8.370 nan 0.000 0.516 188 G N 0.349 109.209 108.800 0.100 0.000 2.155 188 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.257 188 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.257 188 G C -0.062 174.954 174.900 0.194 0.000 0.983 188 G CA 0.378 45.511 45.100 0.056 0.000 0.676 188 G HN 0.434 nan 8.290 nan 0.000 0.528 189 I N 0.481 121.228 120.570 0.294 0.000 2.478 189 I HA 0.560 4.728 4.170 -0.003 0.000 0.287 189 I C -0.434 175.824 176.117 0.235 0.000 1.042 189 I CA -1.128 60.371 61.300 0.332 0.000 1.067 189 I CB 1.929 40.098 38.000 0.282 0.000 1.233 189 I HN -0.050 nan 8.210 nan 0.000 0.431 190 V N 8.197 128.233 119.914 0.203 0.000 2.347 190 V HA 0.528 4.646 4.120 -0.003 0.000 0.280 190 V C 0.367 176.498 176.094 0.061 0.000 1.021 190 V CA -0.098 62.219 62.300 0.029 0.000 0.847 190 V CB 1.841 33.550 31.823 -0.189 0.000 0.990 190 V HN 0.929 nan 8.190 nan 0.000 0.444 191 T N 3.868 118.401 114.554 -0.035 0.000 2.912 191 T HA 0.348 4.696 4.350 -0.003 0.000 0.280 191 T C 0.980 175.594 174.700 -0.145 0.000 0.989 191 T CA -0.471 61.560 62.100 -0.115 0.000 0.995 191 T CB 1.401 70.092 68.868 -0.294 0.000 1.077 191 T HN 0.440 nan 8.240 nan 0.000 0.531 192 L N 0.671 121.567 121.223 -0.544 0.000 2.012 192 L HA -0.043 4.295 4.340 -0.003 0.000 0.210 192 L C 1.960 178.587 176.870 -0.406 0.000 1.073 192 L CA 2.014 56.246 54.840 -1.012 0.000 0.748 192 L CB -1.284 40.161 42.059 -1.023 0.000 0.891 192 L HN 0.726 nan 8.230 nan 0.000 0.431 193 D N -0.550 119.691 120.400 -0.265 0.000 2.144 193 D HA -0.214 4.424 4.640 -0.003 0.000 0.199 193 D C 2.133 178.360 176.300 -0.121 0.000 0.984 193 D CA 1.293 55.193 54.000 -0.166 0.000 0.834 193 D CB 0.068 40.798 40.800 -0.117 0.000 0.955 193 D HN 0.534 nan 8.370 nan 0.000 0.465 194 E N -0.821 119.321 120.200 -0.095 0.000 2.077 194 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 194 E C 1.850 178.437 176.600 -0.022 0.000 0.989 194 E CA 0.584 56.950 56.400 -0.057 0.000 0.800 194 E CB -0.092 29.581 29.700 -0.045 0.000 0.746 194 E HN 0.186 nan 8.360 nan 0.000 0.452 195 F N 0.743 120.607 119.950 -0.144 0.000 2.206 195 F HA -0.057 4.468 4.527 -0.003 0.000 0.298 195 F C 1.709 177.446 175.800 -0.104 0.000 1.090 195 F CA 0.970 58.917 58.000 -0.088 0.000 1.323 195 F CB -0.116 38.929 39.000 0.076 0.000 1.028 195 F HN -0.022 nan 8.300 nan 0.000 0.492 196 L N 0.163 121.257 121.223 -0.215 0.000 1.976 196 L HA -0.228 4.110 4.340 -0.003 0.000 0.209 196 L C 2.590 179.307 176.870 -0.255 0.000 1.071 196 L CA 2.144 56.799 54.840 -0.310 0.000 0.746 196 L CB -0.946 40.941 42.059 -0.287 0.000 0.890 196 L HN 0.189 nan 8.230 nan 0.000 0.432 197 E N -0.546 119.550 120.200 -0.175 0.000 2.153 197 E HA -0.240 4.108 4.350 -0.003 0.000 0.194 197 E C 2.255 178.773 176.600 -0.137 0.000 0.988 197 E CA 1.340 57.663 56.400 -0.129 0.000 0.811 197 E CB 0.078 29.722 29.700 -0.093 0.000 0.746 197 E HN 0.292 nan 8.360 nan 0.000 0.466 198 S N -0.826 114.776 115.700 -0.164 0.000 2.383 198 S HA -0.120 4.348 4.470 -0.003 0.000 0.227 198 S C 1.933 176.422 174.600 -0.185 0.000 1.026 198 S CA 1.184 59.288 58.200 -0.161 0.000 0.981 198 S CB -0.230 62.871 63.200 -0.165 0.000 0.818 198 S HN 0.523 nan 8.310 nan 0.000 0.472 199 C N 1.743 120.876 119.300 -0.278 0.000 2.485 199 C HA 0.104 4.562 4.460 -0.003 0.000 0.278 199 C C 2.714 177.609 174.990 -0.159 0.000 1.356 199 C CA -0.062 58.804 59.018 -0.253 0.000 1.747 199 C CB -0.960 26.533 27.740 -0.411 0.000 2.001 199 C HN 0.616 nan 8.230 nan 0.000 0.501 200 Q N 1.142 120.852 119.800 -0.151 0.000 2.181 200 Q HA -0.217 4.121 4.340 -0.003 0.000 0.205 200 Q C 1.681 177.639 176.000 -0.070 0.000 0.980 200 Q CA 1.198 56.944 55.803 -0.095 0.000 0.862 200 Q CB -0.524 28.163 28.738 -0.084 0.000 0.905 200 Q HN 0.723 nan 8.270 nan 0.000 0.429 201 E N 0.923 121.077 120.200 -0.076 0.000 2.268 201 E HA -0.099 4.249 4.350 -0.003 0.000 0.195 201 E C 0.200 176.774 176.600 -0.044 0.000 0.995 201 E CA 0.053 56.420 56.400 -0.055 0.000 0.836 201 E CB 0.221 29.887 29.700 -0.057 0.000 0.763 201 E HN 0.188 nan 8.360 nan 0.000 0.491 202 D N 1.125 121.495 120.400 -0.051 0.000 2.468 202 D HA -0.034 4.604 4.640 -0.003 0.000 0.218 202 D C 0.184 176.472 176.300 -0.019 0.000 1.155 202 D CA -0.108 53.874 54.000 -0.031 0.000 0.924 202 D CB 0.531 41.312 40.800 -0.032 0.000 1.029 202 D HN 0.091 nan 8.370 nan 0.000 0.515 203 D N 2.703 123.096 120.400 -0.012 0.000 2.191 203 D HA -0.222 4.416 4.640 -0.003 0.000 0.195 203 D C 1.156 177.457 176.300 0.002 0.000 1.003 203 D CA 1.087 55.083 54.000 -0.005 0.000 0.867 203 D CB 0.397 41.196 40.800 -0.001 0.000 0.926 203 D HN 0.443 nan 8.370 nan 0.000 0.450 204 N N 0.301 119.006 118.700 0.009 0.000 2.305 204 N HA -0.062 4.676 4.740 -0.003 0.000 0.179 204 N C 2.143 177.666 175.510 0.023 0.000 1.019 204 N CA 0.830 53.892 53.050 0.018 0.000 0.869 204 N CB -0.397 38.105 38.487 0.026 0.000 1.000 204 N HN 0.258 nan 8.380 nan 0.000 0.431 205 I N 0.395 120.979 120.570 0.022 0.000 2.657 205 I HA -0.108 4.060 4.170 -0.003 0.000 0.261 205 I C 2.229 178.352 176.117 0.009 0.000 1.212 205 I CA 1.233 62.549 61.300 0.026 0.000 1.453 205 I CB -0.722 37.290 38.000 0.020 0.000 1.092 205 I HN 0.100 nan 8.210 nan 0.000 0.452 206 M N -1.151 118.449 119.600 -0.001 0.000 2.325 206 M HA 0.032 4.510 4.480 -0.003 0.000 0.265 206 M C 2.425 178.730 176.300 0.008 0.000 1.094 206 M CA 0.938 56.234 55.300 -0.006 0.000 1.161 206 M CB -0.714 31.877 32.600 -0.015 0.000 1.358 206 M HN 0.421 nan 8.290 nan 0.000 0.446 207 R N 0.490 120.998 120.500 0.014 0.000 2.092 207 R HA 0.017 4.355 4.340 -0.003 0.000 0.231 207 R C 2.338 178.654 176.300 0.027 0.000 1.119 207 R CA 1.624 57.736 56.100 0.021 0.000 0.970 207 R CB -1.233 29.080 30.300 0.021 0.000 0.864 207 R HN 0.494 nan 8.270 nan 0.000 0.440 208 S N 0.974 116.691 115.700 0.029 0.000 2.399 208 S HA -0.045 4.424 4.470 -0.003 0.000 0.231 208 S C 2.024 176.642 174.600 0.030 0.000 1.022 208 S CA 0.949 59.169 58.200 0.034 0.000 0.983 208 S CB -0.182 63.043 63.200 0.042 0.000 0.803 208 S HN 0.157 nan 8.310 nan 0.000 0.480 209 L N -0.243 120.996 121.223 0.026 0.000 2.492 209 L HA -0.031 4.307 4.340 -0.003 0.000 0.223 209 L C 2.326 179.208 176.870 0.021 0.000 1.132 209 L CA 0.547 55.400 54.840 0.021 0.000 0.850 209 L CB 0.039 42.107 42.059 0.015 0.000 0.966 209 L HN 0.529 nan 8.230 nan 0.000 0.454 210 Q N -0.273 119.545 119.800 0.030 0.000 2.481 210 Q HA 0.166 4.504 4.340 -0.003 0.000 0.219 210 Q C 1.012 177.054 176.000 0.070 0.000 0.920 210 Q CA 0.185 56.014 55.803 0.044 0.000 0.915 210 Q CB 0.063 28.824 28.738 0.039 0.000 1.057 210 Q HN 0.298 nan 8.270 nan 0.000 0.581 211 L N 2.072 123.335 121.223 0.066 0.000 3.184 211 L HA -0.156 4.182 4.340 -0.003 0.000 0.341 211 L C 0.172 177.110 176.870 0.112 0.000 1.112 211 L CA 0.729 55.622 54.840 0.088 0.000 0.842 211 L CB -1.713 40.381 42.059 0.058 0.000 1.260 211 L HN 0.319 nan 8.230 nan 0.000 0.573 212 F N 4.066 124.023 119.950 0.011 0.000 2.502 212 F HA 0.479 5.004 4.527 -0.003 0.000 0.361 212 F C 0.871 176.685 175.800 0.023 0.000 1.157 212 F CA 0.544 58.553 58.000 0.015 0.000 1.096 212 F CB -0.121 38.888 39.000 0.015 0.000 1.141 212 F HN 1.100 nan 8.300 nan 0.000 0.579 213 Q N 5.008 124.534 119.800 -0.456 0.000 2.327 213 Q HA 0.318 4.656 4.340 -0.003 0.000 0.254 213 Q C -0.538 174.984 176.000 -0.797 0.000 0.952 213 Q CA -0.555 54.989 55.803 -0.430 0.000 0.884 213 Q CB 0.364 28.966 28.738 -0.225 0.000 1.224 213 Q HN 0.748 nan 8.270 nan 0.000 0.422 214 N N 0.153 118.583 118.700 -0.451 0.000 2.518 214 N HA 0.499 5.237 4.740 -0.003 0.000 0.254 214 N C -0.304 175.127 175.510 -0.130 0.000 0.979 214 N CA -0.016 52.849 53.050 -0.309 0.000 0.930 214 N CB 0.749 39.197 38.487 -0.066 0.000 1.152 214 N HN 0.798 nan 8.380 nan 0.000 0.505 215 V N 1.370 121.219 119.914 -0.109 0.000 2.788 215 V HA 0.481 4.599 4.120 -0.003 0.000 0.307 215 V C 0.445 176.506 176.094 -0.056 0.000 1.069 215 V CA 0.383 62.623 62.300 -0.102 0.000 1.173 215 V CB -0.124 31.570 31.823 -0.215 0.000 0.925 215 V HN 0.936 nan 8.190 nan 0.000 0.492 216 M N 0.000 119.577 119.600 -0.039 0.000 2.572 216 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 216 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 216 M CB 0.000 32.611 32.600 0.018 0.000 1.302 216 M HN 0.000 nan 8.290 nan 0.000 0.411