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 2hff_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL SCAASGFTIS SNSIHWVRQA PGKGLEWVAW DATA SEQUENCE IPSDGNTDYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YCARRVCXXM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.583 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 V N 1.967 121.845 119.914 -0.061 0.000 2.508 2 V HA 0.292 4.410 4.120 -0.005 0.000 0.281 2 V C 0.002 176.004 176.094 -0.155 0.000 1.041 2 V CA 0.480 62.667 62.300 -0.189 0.000 1.016 2 V CB 0.662 32.140 31.823 -0.576 0.000 0.984 2 V HN 0.673 nan 8.190 nan 0.000 0.478 3 Q N 4.192 123.956 119.800 -0.060 0.000 2.426 3 Q HA 0.592 4.929 4.340 -0.005 0.000 0.278 3 Q C -2.090 173.944 176.000 0.057 0.000 1.007 3 Q CA -0.746 55.079 55.803 0.037 0.000 0.850 3 Q CB 2.272 31.026 28.738 0.025 0.000 1.427 3 Q HN 0.678 nan 8.270 nan 0.000 0.391 4 L N 2.687 123.980 121.223 0.117 0.000 2.341 4 L HA 0.708 5.046 4.340 -0.005 0.000 0.278 4 L C -1.012 175.895 176.870 0.063 0.000 1.005 4 L CA -1.005 53.879 54.840 0.073 0.000 0.818 4 L CB 2.050 44.176 42.059 0.113 0.000 1.259 4 L HN 0.379 nan 8.230 nan 0.000 0.418 5 V N 2.638 122.565 119.914 0.022 0.000 2.443 5 V HA 0.321 4.438 4.120 -0.005 0.000 0.293 5 V C -0.244 175.879 176.094 0.047 0.000 1.021 5 V CA -0.747 61.577 62.300 0.041 0.000 0.848 5 V CB 1.740 33.576 31.823 0.022 0.000 0.998 5 V HN 0.711 nan 8.190 nan 0.000 0.424 6 E N 2.546 122.797 120.200 0.086 0.000 2.283 6 E HA 0.727 5.074 4.350 -0.005 0.000 0.271 6 E C -0.220 176.446 176.600 0.109 0.000 1.031 6 E CA -0.304 56.174 56.400 0.130 0.000 0.868 6 E CB 1.838 31.652 29.700 0.190 0.000 1.094 6 E HN 0.836 nan 8.360 nan 0.000 0.401 7 S N -0.390 115.384 115.700 0.123 0.000 2.638 7 S HA 0.724 5.191 4.470 -0.005 0.000 0.274 7 S C 0.455 175.093 174.600 0.063 0.000 1.157 7 S CA -0.298 57.949 58.200 0.077 0.000 0.826 7 S CB 1.773 65.008 63.200 0.059 0.000 1.139 7 S HN 0.817 nan 8.310 nan 0.000 0.474 8 G N -0.570 108.241 108.800 0.019 0.000 2.179 8 G HA2 0.081 4.038 3.960 -0.005 0.000 0.220 8 G HA3 0.081 4.038 3.960 -0.005 0.000 0.220 8 G C 0.565 175.428 174.900 -0.062 0.000 0.990 8 G CA 0.045 45.133 45.100 -0.021 0.000 0.646 8 G HN 1.426 nan 8.290 nan 0.000 0.517 9 G N -0.761 108.010 108.800 -0.047 0.000 2.588 9 G HA2 0.871 4.829 3.960 -0.005 0.000 0.281 9 G HA3 0.871 4.829 3.960 -0.005 0.000 0.281 9 G C 0.632 175.498 174.900 -0.057 0.000 1.236 9 G CA 0.789 45.848 45.100 -0.068 0.000 0.969 9 G HN 1.771 nan 8.290 nan 0.000 0.504 10 G N -1.753 107.015 108.800 -0.054 0.000 2.339 10 G HA2 0.424 4.382 3.960 -0.005 0.000 0.275 10 G HA3 0.424 4.382 3.960 -0.005 0.000 0.275 10 G C -1.674 173.206 174.900 -0.033 0.000 1.323 10 G CA -0.307 44.766 45.100 -0.046 0.000 0.927 10 G HN 1.257 nan 8.290 nan 0.000 0.486 11 L N 0.483 121.693 121.223 -0.022 0.000 2.292 11 L HA 0.867 5.204 4.340 -0.005 0.000 0.284 11 L C 0.043 176.928 176.870 0.024 0.000 1.065 11 L CA -0.624 54.225 54.840 0.015 0.000 0.806 11 L CB 1.306 43.385 42.059 0.033 0.000 1.175 11 L HN 1.230 nan 8.230 nan 0.000 0.431 12 V N 4.784 124.722 119.914 0.041 0.000 3.049 12 V HA 0.473 4.590 4.120 -0.005 0.000 0.309 12 V C -0.785 175.339 176.094 0.051 0.000 1.148 12 V CA -0.719 61.596 62.300 0.026 0.000 0.990 12 V CB 2.392 34.207 31.823 -0.013 0.000 1.039 12 V HN 0.833 nan 8.190 nan 0.000 0.430 13 Q N 3.762 123.585 119.800 0.037 0.000 2.354 13 Q HA 0.353 4.690 4.340 -0.005 0.000 0.244 13 Q C -2.436 173.585 176.000 0.036 0.000 0.969 13 Q CA -1.570 54.257 55.803 0.041 0.000 0.885 13 Q CB 0.901 29.655 28.738 0.026 0.000 1.241 13 Q HN 0.541 nan 8.270 nan 0.000 0.461 14 P HA 0.029 nan 4.420 nan 0.000 0.268 14 P C 0.503 177.818 177.300 0.025 0.000 1.204 14 P CA 0.755 63.878 63.100 0.037 0.000 0.768 14 P CB 0.428 32.150 31.700 0.036 0.000 0.842 15 G N 1.497 110.313 108.800 0.025 0.000 2.195 15 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.246 15 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.246 15 G C 0.636 175.540 174.900 0.007 0.000 0.984 15 G CA -0.089 45.020 45.100 0.016 0.000 0.633 15 G HN 0.884 nan 8.290 nan 0.000 0.525 16 G N -0.451 108.350 108.800 0.003 0.000 2.535 16 G HA2 0.618 4.576 3.960 -0.005 0.000 0.282 16 G HA3 0.618 4.576 3.960 -0.005 0.000 0.282 16 G C -0.009 174.872 174.900 -0.033 0.000 1.350 16 G CA 0.702 45.793 45.100 -0.014 0.000 1.039 16 G HN 1.009 nan 8.290 nan 0.000 0.509 17 S N -1.421 114.245 115.700 -0.058 0.000 2.570 17 S HA 0.702 5.169 4.470 -0.005 0.000 0.286 17 S C -1.345 173.179 174.600 -0.127 0.000 1.099 17 S CA -0.409 57.732 58.200 -0.098 0.000 0.913 17 S CB 1.903 65.048 63.200 -0.092 0.000 1.085 17 S HN 0.542 nan 8.310 nan 0.000 0.480 18 L N 1.667 122.774 121.223 -0.194 0.000 2.506 18 L HA 0.587 4.924 4.340 -0.005 0.000 0.257 18 L C -1.042 175.666 176.870 -0.270 0.000 0.964 18 L CA -0.356 54.358 54.840 -0.209 0.000 0.836 18 L CB 2.032 43.952 42.059 -0.231 0.000 1.384 18 L HN 0.734 nan 8.230 nan 0.000 0.410 19 R N 4.168 124.539 120.500 -0.215 0.000 2.393 19 R HA 0.704 5.041 4.340 -0.005 0.000 0.315 19 R C -1.568 174.626 176.300 -0.176 0.000 0.952 19 R CA -0.599 55.374 56.100 -0.213 0.000 0.842 19 R CB 0.906 31.119 30.300 -0.146 0.000 1.163 19 R HN 0.704 nan 8.270 nan 0.000 0.450 20 L N 2.412 123.472 121.223 -0.272 0.000 2.357 20 L HA 0.470 4.807 4.340 -0.005 0.000 0.273 20 L C -0.020 176.896 176.870 0.077 0.000 1.080 20 L CA -0.628 54.100 54.840 -0.186 0.000 0.803 20 L CB 1.887 43.644 42.059 -0.504 0.000 1.174 20 L HN 0.618 nan 8.230 nan 0.000 0.443 21 S N 0.352 116.195 115.700 0.238 0.000 2.566 21 S HA 0.484 4.951 4.470 -0.005 0.000 0.298 21 S C -1.115 173.651 174.600 0.277 0.000 1.083 21 S CA -0.575 57.782 58.200 0.260 0.000 0.978 21 S CB 2.061 65.381 63.200 0.201 0.000 1.073 21 S HN 0.714 nan 8.310 nan 0.000 0.491 22 C N 3.144 122.500 119.300 0.093 0.000 2.547 22 C HA 0.782 5.239 4.460 -0.005 0.000 0.327 22 C C -0.036 174.878 174.990 -0.127 0.000 1.076 22 C CA -0.452 58.544 59.018 -0.036 0.000 1.390 22 C CB -1.314 26.285 27.740 -0.235 0.000 1.918 22 C HN 0.949 nan 8.230 nan 0.000 0.438 23 A N 4.619 127.381 122.820 -0.096 0.000 2.260 23 A HA 0.792 5.110 4.320 -0.005 0.000 0.308 23 A C 0.319 177.802 177.584 -0.168 0.000 1.254 23 A CA 0.123 52.082 52.037 -0.129 0.000 0.874 23 A CB 0.597 19.549 19.000 -0.080 0.000 1.153 23 A HN 1.733 nan 8.150 nan 0.000 0.527 24 A N 2.540 125.193 122.820 -0.277 0.000 2.301 24 A HA 0.723 5.040 4.320 -0.005 0.000 0.312 24 A C 0.215 177.510 177.584 -0.481 0.000 1.182 24 A CA -0.336 51.401 52.037 -0.500 0.000 0.826 24 A CB 0.551 19.001 19.000 -0.918 0.000 1.134 24 A HN 0.878 nan 8.150 nan 0.000 0.501 25 S N 0.075 115.509 115.700 -0.443 0.000 2.526 25 S HA 0.693 5.160 4.470 -0.005 0.000 0.293 25 S C 0.799 175.230 174.600 -0.282 0.000 1.092 25 S CA 0.155 58.175 58.200 -0.300 0.000 0.980 25 S CB 1.662 64.770 63.200 -0.154 0.000 1.048 25 S HN 2.252 nan 8.310 nan 0.000 0.483 26 G N 1.291 109.976 108.800 -0.192 0.000 2.199 26 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.254 26 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.254 26 G C -0.185 174.748 174.900 0.055 0.000 0.982 26 G CA 0.629 45.692 45.100 -0.062 0.000 0.632 26 G HN 1.191 nan 8.290 nan 0.000 0.529 27 F N -0.879 118.997 119.950 -0.124 0.000 2.686 27 F HA 0.765 5.290 4.527 -0.004 0.000 0.311 27 F C -0.174 175.583 175.800 -0.072 0.000 1.128 27 F CA -0.853 57.089 58.000 -0.096 0.000 0.946 27 F CB 0.863 39.794 39.000 -0.115 0.000 1.336 27 F HN 0.440 nan 8.300 nan 0.000 0.457 28 T N 0.175 114.784 114.554 0.091 0.000 2.744 28 T HA 0.398 4.745 4.350 -0.005 0.000 0.291 28 T C 1.115 175.882 174.700 0.113 0.000 0.957 28 T CA -0.225 61.879 62.100 0.007 0.000 1.002 28 T CB 0.787 69.668 68.868 0.021 0.000 0.919 28 T HN 0.957 nan 8.240 nan 0.000 0.468 29 I N 1.557 122.139 120.570 0.021 0.000 2.454 29 I HA -0.075 4.092 4.170 -0.005 0.000 0.254 29 I C 2.196 178.369 176.117 0.093 0.000 1.156 29 I CA 1.258 62.620 61.300 0.103 0.000 1.433 29 I CB -0.687 37.323 38.000 0.017 0.000 1.082 29 I HN 0.684 nan 8.210 nan 0.000 0.432 30 S N 0.378 116.114 115.700 0.059 0.000 2.507 30 S HA -0.042 4.425 4.470 -0.005 0.000 0.235 30 S C 1.787 176.420 174.600 0.055 0.000 0.988 30 S CA 1.073 59.306 58.200 0.054 0.000 0.944 30 S CB -0.640 62.583 63.200 0.038 0.000 0.762 30 S HN 0.544 nan 8.310 nan 0.000 0.526 31 S N 1.923 117.666 115.700 0.070 0.000 2.527 31 S HA 0.214 4.681 4.470 -0.005 0.000 0.222 31 S C 0.285 174.907 174.600 0.036 0.000 0.985 31 S CA 0.085 58.318 58.200 0.054 0.000 0.921 31 S CB -0.210 63.030 63.200 0.066 0.000 0.772 31 S HN 0.788 nan 8.310 nan 0.000 0.529 32 N N -0.024 118.705 118.700 0.048 0.000 3.479 32 N HA 0.457 5.194 4.740 -0.005 0.000 0.336 32 N C -1.157 174.370 175.510 0.027 0.000 1.623 32 N CA -0.801 52.258 53.050 0.014 0.000 0.759 32 N CB 0.734 39.213 38.487 -0.014 0.000 2.016 32 N HN 0.072 nan 8.380 nan 0.000 0.637 33 S N -0.260 115.450 115.700 0.017 0.000 2.621 33 S HA 0.699 5.166 4.470 -0.005 0.000 0.302 33 S C -0.876 173.791 174.600 0.112 0.000 1.093 33 S CA -0.749 57.484 58.200 0.055 0.000 1.017 33 S CB 0.732 63.925 63.200 -0.011 0.000 1.077 33 S HN 0.396 nan 8.310 nan 0.000 0.517 34 I N 2.204 122.842 120.570 0.113 0.000 2.465 34 I HA 0.401 4.568 4.170 -0.005 0.000 0.291 34 I C -0.225 175.925 176.117 0.055 0.000 1.014 34 I CA -0.322 61.019 61.300 0.068 0.000 1.093 34 I CB 1.544 39.542 38.000 -0.003 0.000 1.267 34 I HN 0.780 nan 8.210 nan 0.000 0.431 35 H N 4.015 123.053 119.070 -0.054 0.000 2.569 35 H HA 0.326 4.880 4.556 -0.005 0.000 0.357 35 H C -1.398 173.856 175.328 -0.122 0.000 1.153 35 H CA -0.461 55.643 56.048 0.093 0.000 1.193 35 H CB 2.318 32.176 29.762 0.160 0.000 1.602 35 H HN 0.483 nan 8.280 nan 0.000 0.523 36 W N 1.885 123.287 121.300 0.170 0.000 2.529 36 W HA 0.471 5.128 4.660 -0.004 0.000 0.321 36 W C -0.703 175.907 176.519 0.152 0.000 1.047 36 W CA -0.442 56.994 57.345 0.152 0.000 1.216 36 W CB 1.563 31.096 29.460 0.122 0.000 1.357 36 W HN 0.147 nan 8.180 nan 0.000 0.489 37 V N 4.148 124.346 119.914 0.474 0.000 2.789 37 V HA 0.625 4.742 4.120 -0.005 0.000 0.311 37 V C -0.275 176.054 176.094 0.390 0.000 1.073 37 V CA -1.313 61.241 62.300 0.424 0.000 0.921 37 V CB 1.978 34.103 31.823 0.504 0.000 1.009 37 V HN 0.600 nan 8.190 nan 0.000 0.426 38 R N 2.931 123.543 120.500 0.186 0.000 2.854 38 R HA 0.828 5.165 4.340 -0.005 0.000 0.271 38 R C -1.177 175.154 176.300 0.052 0.000 0.994 38 R CA -0.943 55.109 56.100 -0.080 0.000 0.945 38 R CB 2.389 32.310 30.300 -0.632 0.000 1.194 38 R HN 0.637 nan 8.270 nan 0.000 0.476 39 Q N 1.641 121.450 119.800 0.014 0.000 2.294 39 Q HA 0.485 4.822 4.340 -0.005 0.000 0.264 39 Q C -1.471 174.543 176.000 0.023 0.000 0.992 39 Q CA -0.561 55.288 55.803 0.077 0.000 0.747 39 Q CB 2.182 31.032 28.738 0.188 0.000 1.262 39 Q HN 0.836 nan 8.270 nan 0.000 0.452 40 A N 4.721 127.557 122.820 0.026 0.000 2.351 40 A HA 0.570 4.887 4.320 -0.005 0.000 0.257 40 A C -2.316 175.304 177.584 0.061 0.000 1.087 40 A CA -1.288 50.774 52.037 0.041 0.000 0.798 40 A CB -0.075 18.954 19.000 0.049 0.000 1.033 40 A HN 0.606 nan 8.150 nan 0.000 0.488 41 P HA 0.144 nan 4.420 nan 0.000 0.258 41 P C 0.939 178.283 177.300 0.073 0.000 1.172 41 P CA 2.115 65.262 63.100 0.079 0.000 0.762 41 P CB 0.230 31.990 31.700 0.100 0.000 0.764 42 G N 1.669 110.510 108.800 0.068 0.000 2.203 42 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.263 42 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.263 42 G C 0.214 175.146 174.900 0.054 0.000 1.012 42 G CA 0.173 45.309 45.100 0.060 0.000 0.749 42 G HN 0.478 nan 8.290 nan 0.000 0.512 43 K N -0.406 120.028 120.400 0.056 0.000 2.346 43 K HA 0.720 5.037 4.320 -0.005 0.000 0.238 43 K C 0.932 177.566 176.600 0.056 0.000 1.039 43 K CA -0.080 56.239 56.287 0.054 0.000 0.861 43 K CB 1.133 33.666 32.500 0.055 0.000 1.278 43 K HN 0.294 nan 8.250 nan 0.000 0.460 44 G N 0.168 109.002 108.800 0.057 0.000 2.588 44 G HA2 0.382 4.339 3.960 -0.005 0.000 0.281 44 G HA3 0.382 4.339 3.960 -0.005 0.000 0.281 44 G C -0.188 174.761 174.900 0.082 0.000 1.236 44 G CA -0.710 44.426 45.100 0.060 0.000 0.969 44 G HN 0.340 nan 8.290 nan 0.000 0.504 45 L N -0.061 121.217 121.223 0.093 0.000 2.453 45 L HA 0.269 4.606 4.340 -0.005 0.000 0.272 45 L C 0.517 177.486 176.870 0.165 0.000 1.182 45 L CA 0.257 55.181 54.840 0.140 0.000 0.858 45 L CB 0.752 42.900 42.059 0.148 0.000 1.120 45 L HN 0.570 nan 8.230 nan 0.000 0.474 46 E N 2.837 123.152 120.200 0.192 0.000 2.241 46 E HA 0.130 4.477 4.350 -0.005 0.000 0.263 46 E C -1.361 175.412 176.600 0.289 0.000 0.882 46 E CA -0.822 55.706 56.400 0.212 0.000 0.769 46 E CB 1.150 30.932 29.700 0.136 0.000 1.185 46 E HN 0.470 nan 8.360 nan 0.000 0.415 47 W N 5.766 127.173 121.300 0.179 0.000 2.210 47 W HA 0.184 4.842 4.660 -0.003 0.000 0.330 47 W C -0.412 176.241 176.519 0.223 0.000 1.334 47 W CA 0.011 57.493 57.345 0.228 0.000 1.227 47 W CB 0.933 30.534 29.460 0.234 0.000 1.178 47 W HN 0.385 nan 8.180 nan 0.000 0.560 48 V N 4.644 124.188 119.914 -0.617 0.000 2.743 48 V HA 0.490 4.607 4.120 -0.005 0.000 0.237 48 V C 0.750 176.186 176.094 -1.098 0.000 1.113 48 V CA 0.878 62.842 62.300 -0.560 0.000 1.141 48 V CB -0.513 31.319 31.823 0.014 0.000 0.873 48 V HN 0.769 nan 8.190 nan 0.000 0.486 49 A N -0.345 121.806 122.820 -1.114 0.000 2.586 49 A HA 0.650 4.967 4.320 -0.005 0.000 0.291 49 A C -2.137 175.381 177.584 -0.109 0.000 1.062 49 A CA -0.534 51.030 52.037 -0.788 0.000 0.666 49 A CB 1.016 19.717 19.000 -0.498 0.000 1.281 49 A HN 0.463 nan 8.150 nan 0.000 0.421 50 W N 0.602 121.877 121.300 -0.042 0.000 3.031 50 W HA 0.825 5.482 4.660 -0.004 0.000 0.337 50 W C -1.495 174.929 176.519 -0.160 0.000 1.187 50 W CA -0.690 56.533 57.345 -0.204 0.000 1.166 50 W CB 1.179 30.258 29.460 -0.634 0.000 1.437 50 W HN 0.959 nan 8.180 nan 0.000 0.551 51 I N 0.883 121.660 120.570 0.345 0.000 3.784 51 I HA 0.549 4.716 4.170 -0.005 0.000 0.282 51 I C -2.369 173.949 176.117 0.335 0.000 1.135 51 I CA -1.996 59.487 61.300 0.305 0.000 1.237 51 I CB 2.583 40.669 38.000 0.143 0.000 1.324 51 I HN 0.185 nan 8.210 nan 0.000 0.437 52 P HA 0.145 nan 4.420 nan 0.000 0.507 52 P C 0.627 177.972 177.300 0.076 0.000 1.183 52 P CA 0.458 63.613 63.100 0.091 0.000 2.191 52 P CB 0.697 32.443 31.700 0.075 0.000 1.307 53 S N 1.023 116.765 115.700 0.069 0.000 2.368 53 S HA -0.177 4.291 4.470 -0.005 0.000 0.225 53 S C 1.486 176.121 174.600 0.059 0.000 1.030 53 S CA 2.076 60.309 58.200 0.056 0.000 0.999 53 S CB -1.112 62.117 63.200 0.047 0.000 0.844 53 S HN 0.168 nan 8.310 nan 0.000 0.459 54 D N -1.164 119.280 120.400 0.074 0.000 2.479 54 D HA 0.289 4.926 4.640 -0.005 0.000 0.216 54 D C 1.384 177.734 176.300 0.084 0.000 1.110 54 D CA 0.571 54.615 54.000 0.074 0.000 0.841 54 D CB -0.426 40.418 40.800 0.074 0.000 1.040 54 D HN 0.655 nan 8.370 nan 0.000 0.505 55 G N 0.649 109.508 108.800 0.099 0.000 2.159 55 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.256 55 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.256 55 G C 0.103 175.064 174.900 0.103 0.000 0.977 55 G CA 0.075 45.234 45.100 0.098 0.000 0.652 55 G HN 0.588 nan 8.290 nan 0.000 0.531 56 N N 1.237 120.021 118.700 0.139 0.000 2.492 56 N HA 0.529 5.266 4.740 -0.005 0.000 0.260 56 N C 0.606 176.172 175.510 0.094 0.000 1.215 56 N CA 1.154 54.292 53.050 0.148 0.000 0.923 56 N CB 0.734 39.367 38.487 0.244 0.000 1.092 56 N HN 0.729 nan 8.380 nan 0.000 0.448 57 T N -0.757 113.688 114.554 -0.181 0.000 2.865 57 T HA 0.599 4.946 4.350 -0.005 0.000 0.294 57 T C -1.200 172.866 174.700 -1.056 0.000 1.119 57 T CA -0.911 60.826 62.100 -0.606 0.000 1.007 57 T CB 2.128 70.779 68.868 -0.361 0.000 1.225 57 T HN 0.365 nan 8.240 nan 0.000 0.515 58 D N -1.080 118.452 120.400 -1.448 0.000 2.655 58 D HA 0.563 5.200 4.640 -0.005 0.000 0.229 58 D C -1.960 173.934 176.300 -0.676 0.000 1.229 58 D CA -0.370 53.133 54.000 -0.829 0.000 0.807 58 D CB 1.767 42.154 40.800 -0.688 0.000 1.514 58 D HN 0.624 nan 8.370 nan 0.000 0.444 59 Y N 0.066 120.325 120.300 -0.068 0.000 2.545 59 Y HA 0.673 5.220 4.550 -0.005 0.000 0.348 59 Y C 0.521 176.400 175.900 -0.034 0.000 1.002 59 Y CA -1.213 56.774 58.100 -0.189 0.000 1.039 59 Y CB 1.970 40.337 38.460 -0.154 0.000 1.271 59 Y HN 0.428 nan 8.280 nan 0.000 0.467 60 A N 1.183 123.919 122.820 -0.140 0.000 2.498 60 A HA 0.072 4.389 4.320 -0.005 0.000 0.239 60 A C 0.734 178.363 177.584 0.075 0.000 1.068 60 A CA -0.087 52.016 52.037 0.110 0.000 0.766 60 A CB 0.052 19.041 19.000 -0.018 0.000 1.003 60 A HN 0.914 nan 8.150 nan 0.000 0.497 61 D N 1.118 121.583 120.400 0.108 0.000 2.158 61 D HA -0.155 4.482 4.640 -0.005 0.000 0.197 61 D C 2.265 178.546 176.300 -0.031 0.000 0.995 61 D CA 2.178 56.203 54.000 0.042 0.000 0.846 61 D CB -0.105 40.728 40.800 0.055 0.000 0.941 61 D HN 0.679 nan 8.370 nan 0.000 0.456 62 S N -0.985 114.688 115.700 -0.046 0.000 2.507 62 S HA -0.038 4.429 4.470 -0.005 0.000 0.235 62 S C 1.690 176.153 174.600 -0.228 0.000 0.988 62 S CA 0.319 58.458 58.200 -0.102 0.000 0.944 62 S CB 0.260 63.416 63.200 -0.073 0.000 0.762 62 S HN 0.103 nan 8.310 nan 0.000 0.526 63 V N -0.090 119.650 119.914 -0.291 0.000 3.548 63 V HA 0.333 4.450 4.120 -0.005 0.000 0.279 63 V C 0.535 176.392 176.094 -0.396 0.000 1.446 63 V CA -0.208 61.753 62.300 -0.564 0.000 1.023 63 V CB 0.326 31.750 31.823 -0.664 0.000 0.820 63 V HN 0.246 nan 8.190 nan 0.000 0.438 64 K N 0.812 121.063 120.400 -0.248 0.000 2.484 64 K HA 0.379 4.696 4.320 -0.005 0.000 0.280 64 K C 1.271 177.708 176.600 -0.271 0.000 1.013 64 K CA 1.411 57.529 56.287 -0.282 0.000 1.029 64 K CB 0.391 32.807 32.500 -0.140 0.000 0.902 64 K HN 0.310 nan 8.250 nan 0.000 0.481 65 G N 3.976 112.572 108.800 -0.340 0.000 2.498 65 G HA2 -0.376 3.582 3.960 -0.005 0.000 0.229 65 G HA3 -0.376 3.582 3.960 -0.005 0.000 0.229 65 G C 1.175 175.986 174.900 -0.149 0.000 1.156 65 G CA 0.467 45.439 45.100 -0.214 0.000 0.680 65 G HN 0.631 nan 8.290 nan 0.000 0.512 66 R N -0.601 119.827 120.500 -0.119 0.000 2.093 66 R HA 0.262 4.599 4.340 -0.005 0.000 0.224 66 R C 0.520 176.967 176.300 0.245 0.000 1.101 66 R CA 0.882 56.996 56.100 0.023 0.000 0.979 66 R CB -0.022 30.277 30.300 -0.001 0.000 0.877 66 R HN 0.335 nan 8.270 nan 0.000 0.441 67 F N 0.184 120.020 119.950 -0.189 0.000 2.470 67 F HA 0.381 4.906 4.527 -0.003 0.000 0.329 67 F C 0.186 175.882 175.800 -0.173 0.000 1.072 67 F CA -1.251 56.662 58.000 -0.145 0.000 0.989 67 F CB 1.972 40.934 39.000 -0.064 0.000 1.193 67 F HN -0.324 nan 8.300 nan 0.000 0.481 68 T N 3.678 118.311 114.554 0.132 0.000 2.937 68 T HA 0.447 4.795 4.350 -0.005 0.000 0.297 68 T C -0.670 174.153 174.700 0.204 0.000 0.991 68 T CA -0.371 61.837 62.100 0.180 0.000 0.990 68 T CB 1.405 70.302 68.868 0.049 0.000 0.991 68 T HN 0.484 nan 8.240 nan 0.000 0.440 69 I N 3.815 124.572 120.570 0.313 0.000 2.385 69 I HA 0.655 4.822 4.170 -0.005 0.000 0.294 69 I C 0.067 176.287 176.117 0.171 0.000 0.988 69 I CA 0.092 61.487 61.300 0.158 0.000 1.265 69 I CB 0.713 38.745 38.000 0.052 0.000 1.388 69 I HN 0.810 nan 8.210 nan 0.000 0.480 70 S N 5.824 121.655 115.700 0.219 0.000 2.671 70 S HA 0.958 5.426 4.470 -0.005 0.000 0.277 70 S C -0.986 173.782 174.600 0.280 0.000 1.165 70 S CA -0.688 57.649 58.200 0.228 0.000 0.822 70 S CB 1.861 65.184 63.200 0.206 0.000 1.150 70 S HN 0.924 nan 8.310 nan 0.000 0.479 71 A N 0.245 123.212 122.820 0.244 0.000 2.549 71 A HA 0.753 5.070 4.320 -0.005 0.000 0.297 71 A C -2.002 175.706 177.584 0.207 0.000 1.061 71 A CA -0.488 51.659 52.037 0.183 0.000 0.690 71 A CB 1.803 20.865 19.000 0.104 0.000 1.287 71 A HN 0.770 nan 8.150 nan 0.000 0.402 72 D N 1.670 122.183 120.400 0.188 0.000 2.440 72 D HA 0.339 4.977 4.640 -0.005 0.000 0.252 72 D C 1.276 177.619 176.300 0.072 0.000 1.180 72 D CA 0.446 54.544 54.000 0.162 0.000 0.894 72 D CB 1.496 42.452 40.800 0.261 0.000 1.111 72 D HN 0.565 nan 8.370 nan 0.000 0.544 73 T N -0.377 114.208 114.554 0.053 0.000 3.007 73 T HA -0.142 4.205 4.350 -0.005 0.000 0.270 73 T C 1.716 176.424 174.700 0.013 0.000 1.107 73 T CA 1.265 63.379 62.100 0.024 0.000 1.118 73 T CB -0.075 68.810 68.868 0.028 0.000 0.889 73 T HN 0.245 nan 8.240 nan 0.000 0.506 74 S N 1.463 117.179 115.700 0.027 0.000 2.436 74 S HA 0.090 4.557 4.470 -0.005 0.000 0.228 74 S C 1.790 176.398 174.600 0.012 0.000 1.014 74 S CA 0.214 58.424 58.200 0.018 0.000 0.950 74 S CB -0.299 62.915 63.200 0.024 0.000 0.784 74 S HN 0.575 nan 8.310 nan 0.000 0.504 75 K N 0.721 121.135 120.400 0.024 0.000 2.358 75 K HA 0.266 4.584 4.320 -0.005 0.000 0.197 75 K C 0.109 176.686 176.600 -0.039 0.000 1.025 75 K CA 0.075 56.370 56.287 0.013 0.000 1.104 75 K CB -0.008 32.535 32.500 0.070 0.000 0.855 75 K HN 0.284 nan 8.250 nan 0.000 0.531 76 N N 1.606 120.274 118.700 -0.054 0.000 2.727 76 N HA -0.148 4.590 4.740 -0.005 0.000 0.249 76 N C -1.674 173.743 175.510 -0.155 0.000 1.048 76 N CA 1.047 54.030 53.050 -0.111 0.000 0.714 76 N CB -0.960 37.435 38.487 -0.153 0.000 0.959 76 N HN 0.078 nan 8.380 nan 0.000 0.544 77 T N -0.523 113.938 114.554 -0.155 0.000 2.912 77 T HA 0.810 5.158 4.350 -0.005 0.000 0.299 77 T C -0.344 174.098 174.700 -0.430 0.000 1.052 77 T CA 0.001 61.927 62.100 -0.290 0.000 0.996 77 T CB 1.855 70.545 68.868 -0.297 0.000 1.070 77 T HN 0.377 nan 8.240 nan 0.000 0.465 78 A N 2.192 124.759 122.820 -0.421 0.000 2.330 78 A HA 0.933 5.250 4.320 -0.005 0.000 0.329 78 A C -1.727 175.635 177.584 -0.368 0.000 1.135 78 A CA -0.663 51.200 52.037 -0.289 0.000 0.817 78 A CB 0.863 19.861 19.000 -0.003 0.000 1.269 78 A HN 0.783 nan 8.150 nan 0.000 0.469 79 Y N -0.783 119.697 120.300 0.299 0.000 2.524 79 Y HA 0.614 5.162 4.550 -0.004 0.000 0.347 79 Y C -0.670 175.252 175.900 0.037 0.000 1.005 79 Y CA -0.853 57.358 58.100 0.186 0.000 1.025 79 Y CB 2.149 40.639 38.460 0.050 0.000 1.275 79 Y HN 0.521 nan 8.280 nan 0.000 0.460 80 L N 2.979 124.069 121.223 -0.222 0.000 2.377 80 L HA 0.512 4.850 4.340 -0.005 0.000 0.270 80 L C -0.743 175.843 176.870 -0.473 0.000 0.991 80 L CA -0.614 53.876 54.840 -0.583 0.000 0.851 80 L CB 1.129 42.334 42.059 -1.424 0.000 1.218 80 L HN 0.691 nan 8.230 nan 0.000 0.420 81 Q N 4.007 123.627 119.800 -0.300 0.000 2.299 81 Q HA 0.812 5.149 4.340 -0.005 0.000 0.246 81 Q C -1.688 174.039 176.000 -0.455 0.000 0.935 81 Q CA 0.149 55.773 55.803 -0.298 0.000 0.887 81 Q CB 1.170 29.811 28.738 -0.161 0.000 1.223 81 Q HN 0.715 nan 8.270 nan 0.000 0.439 82 L N 2.585 123.855 121.223 0.077 0.000 2.700 82 L HA 0.501 4.839 4.340 -0.005 0.000 0.255 82 L C -1.022 175.897 176.870 0.082 0.000 0.933 82 L CA -0.571 54.332 54.840 0.105 0.000 0.920 82 L CB 2.142 44.237 42.059 0.061 0.000 1.472 82 L HN 0.692 nan 8.230 nan 0.000 0.426 83 R N 0.768 121.327 120.500 0.097 0.000 2.919 83 R HA 0.712 5.049 4.340 -0.005 0.000 0.260 83 R C 0.652 177.006 176.300 0.090 0.000 1.067 83 R CA -0.306 55.839 56.100 0.074 0.000 1.003 83 R CB 1.453 31.786 30.300 0.055 0.000 1.192 83 R HN 0.694 nan 8.270 nan 0.000 0.488 84 A N 1.241 124.107 122.820 0.078 0.000 1.978 84 A HA -0.187 4.130 4.320 -0.005 0.000 0.220 84 A C 1.636 179.278 177.584 0.097 0.000 1.170 84 A CA 1.673 53.764 52.037 0.090 0.000 0.636 84 A CB -0.519 18.525 19.000 0.074 0.000 0.810 84 A HN 0.839 nan 8.150 nan 0.000 0.448 85 E N 0.165 120.415 120.200 0.082 0.000 2.418 85 E HA -0.167 4.181 4.350 -0.005 0.000 0.197 85 E C 0.156 176.822 176.600 0.111 0.000 1.026 85 E CA 1.079 57.527 56.400 0.081 0.000 0.862 85 E CB -0.459 29.274 29.700 0.055 0.000 0.799 85 E HN 0.570 nan 8.360 nan 0.000 0.518 86 D N 1.554 122.045 120.400 0.152 0.000 2.355 86 D HA -0.013 4.625 4.640 -0.005 0.000 0.218 86 D C 0.026 176.499 176.300 0.289 0.000 1.004 86 D CA 0.444 54.599 54.000 0.258 0.000 0.880 86 D CB -0.020 40.970 40.800 0.315 0.000 0.911 86 D HN 0.052 nan 8.370 nan 0.000 0.528 87 T N 1.557 116.229 114.554 0.197 0.000 2.829 87 T HA 0.393 4.740 4.350 -0.005 0.000 0.293 87 T C 0.226 175.021 174.700 0.158 0.000 0.970 87 T CA 0.090 62.301 62.100 0.184 0.000 1.168 87 T CB 0.692 69.650 68.868 0.150 0.000 0.911 87 T HN 0.158 nan 8.240 nan 0.000 0.535 88 A N 3.150 126.077 122.820 0.178 0.000 2.549 88 A HA 0.559 4.876 4.320 -0.005 0.000 0.291 88 A C -0.974 176.646 177.584 0.059 0.000 1.034 88 A CA -0.855 51.205 52.037 0.039 0.000 0.655 88 A CB 0.783 19.674 19.000 -0.183 0.000 1.299 88 A HN 0.556 nan 8.150 nan 0.000 0.427 89 V N 1.420 121.305 119.914 -0.049 0.000 2.488 89 V HA 0.369 4.486 4.120 -0.005 0.000 0.277 89 V C -0.908 175.015 176.094 -0.284 0.000 1.046 89 V CA 0.190 62.417 62.300 -0.121 0.000 0.986 89 V CB 0.288 31.992 31.823 -0.198 0.000 0.989 89 V HN 0.645 nan 8.190 nan 0.000 0.475 90 Y N 4.476 124.667 120.300 -0.182 0.000 2.331 90 Y HA 0.596 5.144 4.550 -0.003 0.000 0.338 90 Y C -0.288 175.605 175.900 -0.012 0.000 0.992 90 Y CA -0.566 57.547 58.100 0.021 0.000 1.121 90 Y CB 1.253 39.789 38.460 0.127 0.000 1.184 90 Y HN 0.529 nan 8.280 nan 0.000 0.469 91 Y N 1.778 122.370 120.300 0.488 0.000 2.429 91 Y HA 0.553 5.101 4.550 -0.004 0.000 0.342 91 Y C 0.181 176.192 175.900 0.186 0.000 1.004 91 Y CA -1.449 56.882 58.100 0.384 0.000 1.075 91 Y CB 1.271 40.028 38.460 0.496 0.000 1.214 91 Y HN 0.698 nan 8.280 nan 0.000 0.455 92 C N 0.676 119.956 119.300 -0.032 0.000 2.397 92 C HA 1.034 5.491 4.460 -0.005 0.000 0.343 92 C C -0.062 174.737 174.990 -0.319 0.000 1.188 92 C CA -0.749 57.932 59.018 -0.561 0.000 1.992 92 C CB 0.414 27.484 27.740 -1.116 0.000 2.358 92 C HN 1.056 nan 8.230 nan 0.000 0.518 93 A N 2.025 124.581 122.820 -0.440 0.000 2.594 93 A HA 0.838 5.155 4.320 -0.005 0.000 0.295 93 A C -0.878 176.512 177.584 -0.324 0.000 1.071 93 A CA -0.696 51.014 52.037 -0.546 0.000 0.685 93 A CB 1.210 19.423 19.000 -1.312 0.000 1.285 93 A HN 1.118 nan 8.150 nan 0.000 0.405 94 R N 0.918 121.252 120.500 -0.276 0.000 2.368 94 R HA 0.625 4.962 4.340 -0.005 0.000 0.302 94 R C -0.296 175.861 176.300 -0.239 0.000 1.002 94 R CA -0.491 55.499 56.100 -0.184 0.000 0.929 94 R CB 0.996 31.130 30.300 -0.277 0.000 1.073 94 R HN 0.822 nan 8.270 nan 0.000 0.464 95 R N 3.236 123.641 120.500 -0.158 0.000 2.514 95 R HA 0.432 4.769 4.340 -0.005 0.000 0.301 95 R C -1.734 174.480 176.300 -0.144 0.000 0.962 95 R CA -0.660 55.319 56.100 -0.200 0.000 0.882 95 R CB 2.021 32.161 30.300 -0.268 0.000 1.143 95 R HN 0.407 nan 8.270 nan 0.000 0.452 96 V N 5.217 125.043 119.914 -0.147 0.000 2.409 96 V HA 0.760 4.878 4.120 -0.005 0.000 0.290 96 V C -0.666 175.363 176.094 -0.109 0.000 1.017 96 V CA 0.023 62.254 62.300 -0.115 0.000 0.841 96 V CB 0.462 32.221 31.823 -0.107 0.000 1.003 96 V HN 1.108 nan 8.190 nan 0.000 0.426 101 D N 0.938 121.241 120.400 -0.162 0.000 2.216 101 D HA -0.010 4.627 4.640 -0.005 0.000 0.208 101 D C -0.133 175.988 176.300 -0.298 0.000 0.960 101 D CA 1.483 55.352 54.000 -0.217 0.000 0.861 101 D CB 0.088 40.691 40.800 -0.328 0.000 0.985 101 D HN 0.408 nan 8.370 nan 0.000 0.493 102 Y N -0.843 119.409 120.300 -0.081 0.000 2.352 102 Y HA 0.445 4.992 4.550 -0.004 0.000 0.339 102 Y C -0.692 175.177 175.900 -0.051 0.000 0.992 102 Y CA -1.038 57.063 58.100 0.001 0.000 1.100 102 Y CB 1.263 39.673 38.460 -0.083 0.000 1.192 102 Y HN -0.174 nan 8.280 nan 0.000 0.458 103 W N 1.271 122.641 121.300 0.117 0.000 2.819 103 W HA 0.653 5.310 4.660 -0.005 0.000 0.337 103 W C 0.378 176.969 176.519 0.119 0.000 1.077 103 W CA -1.151 56.237 57.345 0.072 0.000 1.226 103 W CB 1.611 31.064 29.460 -0.012 0.000 1.419 103 W HN 0.714 nan 8.180 nan 0.000 0.502 104 G N 1.660 110.658 108.800 0.330 0.000 2.684 104 G HA2 0.128 4.085 3.960 -0.005 0.000 0.255 104 G HA3 0.128 4.085 3.960 -0.005 0.000 0.255 104 G C 0.792 175.915 174.900 0.372 0.000 1.219 104 G CA -0.290 44.975 45.100 0.275 0.000 0.901 104 G HN 0.554 nan 8.290 nan 0.000 0.548 105 Q N -0.102 119.862 119.800 0.273 0.000 2.378 105 Q HA 0.206 4.543 4.340 -0.005 0.000 0.205 105 Q C 0.868 177.052 176.000 0.308 0.000 0.954 105 Q CA 1.087 57.046 55.803 0.260 0.000 0.901 105 Q CB -0.343 28.489 28.738 0.157 0.000 0.981 105 Q HN 1.901 nan 8.270 nan 0.000 0.483 106 G N 0.279 109.226 108.800 0.246 0.000 2.785 106 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.686 106 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.686 106 G C -1.078 173.807 174.900 -0.024 0.000 1.155 106 G CA -0.111 44.930 45.100 -0.099 0.000 0.760 106 G HN 0.354 nan 8.290 nan 0.000 0.624 107 T N 1.969 116.510 114.554 -0.021 0.000 2.886 107 T HA 0.614 4.962 4.350 -0.005 0.000 0.292 107 T C 0.076 174.800 174.700 0.041 0.000 1.012 107 T CA -0.628 61.490 62.100 0.031 0.000 0.982 107 T CB 1.159 70.069 68.868 0.070 0.000 1.018 107 T HN 0.956 nan 8.240 nan 0.000 0.451 108 L N 5.735 126.971 121.223 0.021 0.000 2.290 108 L HA 0.627 4.965 4.340 -0.005 0.000 0.284 108 L C -0.854 176.044 176.870 0.046 0.000 1.078 108 L CA -0.506 54.357 54.840 0.038 0.000 0.815 108 L CB 0.969 43.027 42.059 -0.001 0.000 1.162 108 L HN 0.442 nan 8.230 nan 0.000 0.435 109 V N 4.032 124.014 119.914 0.113 0.000 2.384 109 V HA 0.352 4.469 4.120 -0.005 0.000 0.287 109 V C -0.025 176.126 176.094 0.095 0.000 1.020 109 V CA -0.419 61.919 62.300 0.064 0.000 0.850 109 V CB 1.860 33.683 31.823 -0.000 0.000 0.987 109 V HN 0.775 nan 8.190 nan 0.000 0.436 110 T N 4.674 119.259 114.554 0.051 0.000 2.786 110 T HA 0.485 4.832 4.350 -0.005 0.000 0.283 110 T C -0.320 174.441 174.700 0.102 0.000 0.992 110 T CA -0.364 61.782 62.100 0.077 0.000 0.954 110 T CB 1.480 70.356 68.868 0.014 0.000 0.934 110 T HN 0.304 nan 8.240 nan 0.000 0.440 111 V N 3.453 123.446 119.914 0.131 0.000 2.311 111 V HA 0.734 4.851 4.120 -0.005 0.000 0.275 111 V C 0.105 176.291 176.094 0.153 0.000 1.022 111 V CA -0.350 62.023 62.300 0.120 0.000 0.830 111 V CB 0.879 32.766 31.823 0.106 0.000 1.012 111 V HN 0.924 nan 8.190 nan 0.000 0.452 112 S N 2.708 118.508 115.700 0.166 0.000 2.552 112 S HA 0.362 4.830 4.470 -0.005 0.000 0.272 112 S C 0.692 175.359 174.600 0.112 0.000 1.150 112 S CA 0.142 58.444 58.200 0.169 0.000 0.849 112 S CB 2.154 65.560 63.200 0.344 0.000 1.113 112 S HN 0.887 nan 8.310 nan 0.000 0.458 113 S N 2.030 117.754 115.700 0.040 0.000 2.593 113 S HA 0.436 4.903 4.470 -0.005 0.000 0.217 113 S C 0.812 175.398 174.600 -0.023 0.000 0.966 113 S CA 0.248 58.456 58.200 0.014 0.000 0.914 113 S CB -0.203 62.993 63.200 -0.006 0.000 0.776 113 S HN 1.141 nan 8.310 nan 0.000 0.523 114 A N 1.703 124.463 122.820 -0.101 0.000 2.425 114 A HA 0.602 4.919 4.320 -0.005 0.000 0.249 114 A C 0.537 178.103 177.584 -0.031 0.000 1.084 114 A CA -0.371 51.517 52.037 -0.247 0.000 0.781 114 A CB 0.206 18.706 19.000 -0.833 0.000 1.019 114 A HN 0.375 nan 8.150 nan 0.000 0.490 115 S N 0.350 116.048 115.700 -0.004 0.000 2.603 115 S HA 0.434 4.901 4.470 -0.005 0.000 0.268 115 S C 0.888 175.638 174.600 0.249 0.000 1.317 115 S CA 0.086 58.351 58.200 0.109 0.000 1.012 115 S CB 0.670 63.908 63.200 0.064 0.000 0.926 115 S HN 1.025 nan 8.310 nan 0.000 0.539 116 T N 0.231 114.936 114.554 0.251 0.000 2.926 116 T HA 0.384 4.731 4.350 -0.005 0.000 0.307 116 T C -0.437 174.421 174.700 0.263 0.000 1.059 116 T CA -0.437 61.845 62.100 0.303 0.000 1.122 116 T CB 0.207 69.190 68.868 0.192 0.000 0.972 116 T HN 0.582 nan 8.240 nan 0.000 0.545 117 K N 1.417 122.016 120.400 0.331 0.000 2.565 117 K HA 0.515 4.833 4.320 -0.005 0.000 0.251 117 K C 0.085 176.830 176.600 0.242 0.000 0.956 117 K CA -0.708 55.722 56.287 0.238 0.000 0.809 117 K CB 1.502 34.114 32.500 0.188 0.000 1.267 117 K HN 0.951 nan 8.250 nan 0.000 0.438 118 G N 3.665 112.578 108.800 0.189 0.000 2.539 118 G HA2 0.364 4.321 3.960 -0.005 0.000 0.258 118 G HA3 0.364 4.321 3.960 -0.005 0.000 0.258 118 G C -2.419 172.492 174.900 0.018 0.000 1.202 118 G CA -1.019 44.156 45.100 0.126 0.000 0.851 118 G HN 0.424 nan 8.290 nan 0.000 0.556 119 P HA 0.248 nan 4.420 nan 0.000 0.276 119 P C -0.482 176.754 177.300 -0.106 0.000 1.244 119 P CA -0.404 62.667 63.100 -0.048 0.000 0.801 119 P CB 1.380 32.995 31.700 -0.142 0.000 1.006 120 S N 0.368 115.972 115.700 -0.160 0.000 2.508 120 S HA 0.394 4.861 4.470 -0.005 0.000 0.284 120 S C -0.026 174.184 174.600 -0.651 0.000 1.192 120 S CA -0.648 57.304 58.200 -0.413 0.000 1.070 120 S CB 0.784 63.717 63.200 -0.445 0.000 1.004 120 S HN 0.208 nan 8.310 nan 0.000 0.493 121 V N 4.291 123.810 119.914 -0.658 0.000 2.357 121 V HA 0.503 4.620 4.120 -0.005 0.000 0.284 121 V C -1.106 174.684 176.094 -0.506 0.000 1.018 121 V CA -0.552 61.465 62.300 -0.471 0.000 0.841 121 V CB 0.209 31.885 31.823 -0.245 0.000 0.991 121 V HN 0.724 nan 8.190 nan 0.000 0.437 122 F N 6.165 126.138 119.950 0.038 0.000 2.508 122 F HA 0.649 5.174 4.527 -0.004 0.000 0.325 122 F C -2.093 173.745 175.800 0.063 0.000 1.090 122 F CA -3.052 54.976 58.000 0.046 0.000 0.945 122 F CB 1.824 40.852 39.000 0.047 0.000 1.156 122 F HN 0.279 nan 8.300 nan 0.000 0.463 123 P HA 0.233 nan 4.420 nan 0.000 0.275 123 P C -0.904 176.508 177.300 0.186 0.000 1.228 123 P CA -0.175 63.044 63.100 0.198 0.000 0.786 123 P CB 1.242 33.041 31.700 0.165 0.000 0.927 124 L N 1.985 123.318 121.223 0.183 0.000 2.313 124 L HA 0.455 4.792 4.340 -0.005 0.000 0.273 124 L C 0.754 177.690 176.870 0.109 0.000 1.028 124 L CA -0.848 54.075 54.840 0.138 0.000 0.871 124 L CB 0.805 42.952 42.059 0.146 0.000 1.242 124 L HN 0.363 nan 8.230 nan 0.000 0.434 125 A N 5.519 128.390 122.820 0.086 0.000 2.440 125 A HA 0.594 4.912 4.320 -0.005 0.000 0.251 125 A C -1.952 175.656 177.584 0.041 0.000 1.089 125 A CA -0.904 51.175 52.037 0.070 0.000 0.779 125 A CB -0.243 18.795 19.000 0.063 0.000 1.022 125 A HN 0.419 nan 8.150 nan 0.000 0.492 126 P HA 0.342 nan 4.420 nan 0.000 0.277 126 P C 0.290 177.595 177.300 0.008 0.000 1.276 126 P CA 0.355 63.454 63.100 -0.000 0.000 0.788 126 P CB 0.644 32.327 31.700 -0.027 0.000 1.114 135 T N -0.589 113.956 114.554 -0.016 0.000 2.909 135 T HA 0.690 5.038 4.350 -0.005 0.000 0.289 135 T C 0.127 174.806 174.700 -0.035 0.000 1.005 135 T CA 0.783 62.866 62.100 -0.028 0.000 1.084 135 T CB 0.738 69.589 68.868 -0.028 0.000 0.975 135 T HN 1.712 nan 8.240 nan 0.000 0.509 136 A N 2.572 125.357 122.820 -0.058 0.000 2.401 136 A HA 0.883 5.200 4.320 -0.005 0.000 0.310 136 A C -0.445 177.073 177.584 -0.109 0.000 1.075 136 A CA -0.691 51.305 52.037 -0.068 0.000 0.746 136 A CB 1.518 20.479 19.000 -0.064 0.000 1.277 136 A HN 1.221 nan 8.150 nan 0.000 0.425 137 A N 0.867 123.632 122.820 -0.090 0.000 2.337 137 A HA 0.846 5.163 4.320 -0.005 0.000 0.329 137 A C -0.597 176.919 177.584 -0.114 0.000 1.146 137 A CA -0.404 51.568 52.037 -0.108 0.000 0.800 137 A CB 0.551 19.524 19.000 -0.045 0.000 1.220 137 A HN 2.037 nan 8.150 nan 0.000 0.472 138 L N -0.729 120.392 121.223 -0.170 0.000 2.491 138 L HA 1.080 5.417 4.340 -0.005 0.000 0.254 138 L C -0.044 176.784 176.870 -0.070 0.000 1.048 138 L CA -0.090 54.686 54.840 -0.107 0.000 0.855 138 L CB 1.525 43.493 42.059 -0.152 0.000 1.466 138 L HN 1.253 nan 8.230 nan 0.000 0.409 139 G N -1.253 107.633 108.800 0.143 0.000 2.554 139 G HA2 0.592 4.549 3.960 -0.005 0.000 0.306 139 G HA3 0.592 4.549 3.960 -0.005 0.000 0.306 139 G C -2.009 173.173 174.900 0.470 0.000 1.320 139 G CA -0.457 44.873 45.100 0.382 0.000 0.800 139 G HN 0.806 nan 8.290 nan 0.000 0.481 140 c N -0.412 118.446 118.600 0.431 0.000 2.482 140 c HA 0.680 5.248 4.570 -0.005 0.000 0.317 140 c C -0.418 173.794 174.090 0.203 0.000 1.197 140 c CA -0.554 55.913 56.329 0.230 0.000 1.432 140 c CB 0.716 43.254 42.510 0.046 0.000 2.062 140 c HN 0.758 nan 8.230 nan 0.000 0.471 141 L N 4.519 125.859 121.223 0.196 0.000 2.257 141 L HA 0.607 4.945 4.340 -0.005 0.000 0.290 141 L C -0.462 176.491 176.870 0.138 0.000 1.044 141 L CA 0.291 55.254 54.840 0.204 0.000 0.810 141 L CB 0.929 43.146 42.059 0.263 0.000 1.193 141 L HN 0.535 nan 8.230 nan 0.000 0.425 142 V N 6.085 126.074 119.914 0.126 0.000 2.288 142 V HA 0.389 4.506 4.120 -0.005 0.000 0.266 142 V C 0.304 176.520 176.094 0.204 0.000 1.048 142 V CA -0.596 61.750 62.300 0.077 0.000 0.842 142 V CB 0.321 32.166 31.823 0.036 0.000 1.064 142 V HN 0.666 nan 8.190 nan 0.000 0.472 143 K N 2.580 123.068 120.400 0.147 0.000 2.164 143 K HA 0.422 4.739 4.320 -0.005 0.000 0.258 143 K C -0.583 176.122 176.600 0.175 0.000 0.951 143 K CA -0.641 55.764 56.287 0.195 0.000 0.844 143 K CB 1.180 33.846 32.500 0.277 0.000 1.099 143 K HN 0.630 nan 8.250 nan 0.000 0.435 144 D N 1.545 122.016 120.400 0.118 0.000 2.778 144 D HA -0.196 4.441 4.640 -0.005 0.000 0.246 144 D C -1.080 175.290 176.300 0.116 0.000 1.107 144 D CA 1.080 55.123 54.000 0.072 0.000 0.732 144 D CB -1.550 39.303 40.800 0.088 0.000 1.055 144 D HN 0.469 nan 8.370 nan 0.000 0.429 145 Y N -1.544 118.790 120.300 0.056 0.000 2.598 145 Y HA 0.820 5.367 4.550 -0.005 0.000 0.340 145 Y C -0.916 175.136 175.900 0.254 0.000 1.038 145 Y CA -1.729 56.366 58.100 -0.008 0.000 1.100 145 Y CB 1.596 39.840 38.460 -0.362 0.000 1.281 145 Y HN -0.037 nan 8.280 nan 0.000 0.488 146 F N 3.030 123.132 119.950 0.254 0.000 2.654 146 F HA 0.593 5.117 4.527 -0.006 0.000 0.314 146 F C -2.969 173.086 175.800 0.425 0.000 1.116 146 F CA -2.035 56.159 58.000 0.323 0.000 1.017 146 F CB 2.226 41.338 39.000 0.187 0.000 1.285 146 F HN 0.456 nan 8.300 nan 0.000 0.448 147 P HA 0.224 nan 4.420 nan 0.000 0.302 147 P C -0.937 176.295 177.300 -0.114 0.000 1.307 147 P CA -0.215 62.378 63.100 -0.845 0.000 0.754 147 P CB 0.958 32.186 31.700 -0.787 0.000 1.298 148 E N 0.148 120.151 120.200 -0.329 0.000 2.408 148 E HA 0.183 4.530 4.350 -0.005 0.000 0.259 148 E C -1.787 174.767 176.600 -0.076 0.000 1.110 148 E CA -1.095 55.201 56.400 -0.173 0.000 0.929 148 E CB -0.290 29.187 29.700 -0.370 0.000 0.971 148 E HN 0.440 nan 8.360 nan 0.000 0.438 149 P HA 0.301 nan 4.420 nan 0.000 0.287 149 P C -1.046 176.254 177.300 0.000 0.000 1.292 149 P CA -0.578 62.514 63.100 -0.013 0.000 0.879 149 P CB 1.309 32.987 31.700 -0.037 0.000 1.214 150 V N 0.099 119.945 119.914 -0.112 0.000 2.715 150 V HA 0.460 4.578 4.120 -0.005 0.000 0.310 150 V C -0.018 176.005 176.094 -0.119 0.000 1.054 150 V CA -0.214 61.956 62.300 -0.217 0.000 0.928 150 V CB 2.089 33.539 31.823 -0.623 0.000 1.007 150 V HN 0.606 nan 8.190 nan 0.000 0.437 151 T N 3.773 118.262 114.554 -0.107 0.000 2.797 151 T HA 0.649 4.996 4.350 -0.005 0.000 0.279 151 T C -0.777 173.864 174.700 -0.098 0.000 0.991 151 T CA -0.305 61.749 62.100 -0.077 0.000 0.979 151 T CB 1.480 70.311 68.868 -0.062 0.000 0.943 151 T HN 0.385 nan 8.240 nan 0.000 0.444 152 V N 3.370 123.238 119.914 -0.078 0.000 2.540 152 V HA 0.768 4.885 4.120 -0.005 0.000 0.302 152 V C -0.032 176.005 176.094 -0.095 0.000 1.035 152 V CA -0.829 61.396 62.300 -0.124 0.000 0.873 152 V CB 1.767 33.530 31.823 -0.100 0.000 0.992 152 V HN 1.049 nan 8.190 nan 0.000 0.428 153 S N 2.608 118.205 115.700 -0.171 0.000 2.667 153 S HA 0.824 5.291 4.470 -0.005 0.000 0.292 153 S C -1.729 172.732 174.600 -0.231 0.000 1.126 153 S CA -0.807 57.346 58.200 -0.078 0.000 0.881 153 S CB 1.908 65.092 63.200 -0.027 0.000 1.132 153 S HN 0.527 nan 8.310 nan 0.000 0.492 154 W N 0.884 122.193 121.300 0.015 0.000 2.587 154 W HA 0.531 5.189 4.660 -0.003 0.000 0.324 154 W C -0.190 176.353 176.519 0.040 0.000 1.040 154 W CA -0.213 57.156 57.345 0.041 0.000 1.222 154 W CB 0.951 30.445 29.460 0.056 0.000 1.381 154 W HN 0.841 nan 8.180 nan 0.000 0.483 155 N N 1.966 120.811 118.700 0.241 0.000 2.714 155 N HA -0.242 4.495 4.740 -0.005 0.000 0.252 155 N C 0.141 175.695 175.510 0.074 0.000 1.014 155 N CA 1.682 54.815 53.050 0.138 0.000 0.735 155 N CB -1.685 36.894 38.487 0.152 0.000 0.924 155 N HN 0.525 nan 8.380 nan 0.000 0.540 156 S N -2.793 112.928 115.700 0.035 0.000 3.587 156 S HA -0.140 4.327 4.470 -0.005 0.000 0.337 156 S C 1.331 175.949 174.600 0.030 0.000 1.119 156 S CA 1.787 59.995 58.200 0.013 0.000 0.976 156 S CB -1.616 61.586 63.200 0.004 0.000 0.922 156 S HN 1.676 nan 8.310 nan 0.000 0.503 157 G N -0.528 108.308 108.800 0.060 0.000 2.176 157 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.253 157 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.253 157 G C 0.865 175.803 174.900 0.064 0.000 0.979 157 G CA 0.906 46.044 45.100 0.064 0.000 0.641 157 G HN 1.690 nan 8.290 nan 0.000 0.530 158 A N -0.709 122.153 122.820 0.070 0.000 1.968 158 A HA 0.483 4.800 4.320 -0.005 0.000 0.217 158 A C 1.306 178.933 177.584 0.072 0.000 1.169 158 A CA 1.257 53.329 52.037 0.058 0.000 0.638 158 A CB 0.085 19.113 19.000 0.047 0.000 0.812 158 A HN 0.905 nan 8.150 nan 0.000 0.446 159 L N 1.132 122.426 121.223 0.119 0.000 2.262 159 L HA 0.297 4.634 4.340 -0.005 0.000 0.288 159 L C 1.034 177.958 176.870 0.090 0.000 1.035 159 L CA 0.345 55.251 54.840 0.111 0.000 0.820 159 L CB 1.550 43.714 42.059 0.175 0.000 1.204 159 L HN 0.512 nan 8.230 nan 0.000 0.424 160 T N -1.703 112.867 114.554 0.026 0.000 3.010 160 T HA 0.044 4.391 4.350 -0.005 0.000 0.252 160 T C 0.889 175.551 174.700 -0.064 0.000 0.963 160 T CA -0.090 62.009 62.100 -0.002 0.000 0.952 160 T CB 0.271 69.142 68.868 0.006 0.000 1.182 160 T HN 0.369 nan 8.240 nan 0.000 0.495 161 S N 0.982 116.645 115.700 -0.063 0.000 2.537 161 S HA 0.437 4.905 4.470 -0.005 0.000 0.286 161 S C 1.599 176.110 174.600 -0.148 0.000 1.299 161 S CA 0.800 58.946 58.200 -0.090 0.000 1.067 161 S CB -0.447 62.718 63.200 -0.057 0.000 0.864 161 S HN 1.453 nan 8.310 nan 0.000 0.494 162 G N 2.986 111.665 108.800 -0.201 0.000 2.148 162 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.254 162 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.254 162 G C 0.094 174.739 174.900 -0.424 0.000 0.981 162 G CA 0.186 45.122 45.100 -0.273 0.000 0.670 162 G HN 0.919 nan 8.290 nan 0.000 0.528 163 V N 2.340 122.003 119.914 -0.418 0.000 2.498 163 V HA 0.485 4.603 4.120 -0.005 0.000 0.279 163 V C 0.162 175.937 176.094 -0.532 0.000 1.048 163 V CA -0.470 61.604 62.300 -0.376 0.000 0.967 163 V CB 1.292 33.018 31.823 -0.162 0.000 0.988 163 V HN 0.363 nan 8.190 nan 0.000 0.473 164 H N 2.367 121.343 119.070 -0.157 0.000 2.906 164 H HA 0.302 4.855 4.556 -0.005 0.000 0.324 164 H C -0.114 175.031 175.328 -0.305 0.000 0.973 164 H CA -0.309 55.561 56.048 -0.298 0.000 1.321 164 H CB 1.912 31.406 29.762 -0.447 0.000 1.535 164 H HN 0.597 nan 8.280 nan 0.000 0.518 165 T N 4.430 118.917 114.554 -0.112 0.000 2.749 165 T HA 0.400 4.748 4.350 -0.005 0.000 0.287 165 T C -0.143 174.488 174.700 -0.115 0.000 0.970 165 T CA -0.460 61.629 62.100 -0.017 0.000 0.980 165 T CB -0.225 68.691 68.868 0.080 0.000 0.924 165 T HN 0.164 nan 8.240 nan 0.000 0.456 166 F N 5.459 125.489 119.950 0.135 0.000 2.382 166 F HA 0.420 4.944 4.527 -0.005 0.000 0.331 166 F C -1.459 174.402 175.800 0.103 0.000 1.121 166 F CA -2.100 55.964 58.000 0.107 0.000 1.183 166 F CB 0.134 39.191 39.000 0.095 0.000 1.207 166 F HN 0.445 nan 8.300 nan 0.000 0.555 167 P HA 0.088 nan 4.420 nan 0.000 0.265 167 P C -0.886 176.545 177.300 0.219 0.000 1.187 167 P CA -0.212 63.006 63.100 0.196 0.000 0.766 167 P CB 0.345 32.144 31.700 0.165 0.000 0.820 168 A N 2.750 125.688 122.820 0.197 0.000 2.445 168 A HA 0.357 4.675 4.320 -0.005 0.000 0.242 168 A C -0.191 177.546 177.584 0.255 0.000 1.075 168 A CA -0.038 52.144 52.037 0.242 0.000 0.777 168 A CB 0.036 19.162 19.000 0.210 0.000 1.013 168 A HN 0.378 nan 8.150 nan 0.000 0.493 169 V N 3.290 123.348 119.914 0.240 0.000 2.540 169 V HA 0.289 4.406 4.120 -0.005 0.000 0.302 169 V C -0.204 175.945 176.094 0.091 0.000 1.035 169 V CA -0.616 61.781 62.300 0.162 0.000 0.873 169 V CB 1.437 33.310 31.823 0.083 0.000 0.992 169 V HN 0.837 nan 8.190 nan 0.000 0.428 170 L N 5.116 126.322 121.223 -0.029 0.000 2.410 170 L HA 0.311 4.649 4.340 -0.005 0.000 0.273 170 L C 0.403 177.170 176.870 -0.172 0.000 1.152 170 L CA 0.826 55.476 54.840 -0.317 0.000 0.855 170 L CB 0.729 42.576 42.059 -0.353 0.000 1.129 170 L HN 0.716 nan 8.230 nan 0.000 0.463 171 Q N 1.570 121.258 119.800 -0.187 0.000 2.185 171 Q HA 0.238 4.576 4.340 -0.005 0.000 0.225 171 Q C 1.176 177.109 176.000 -0.112 0.000 0.983 171 Q CA 0.205 55.942 55.803 -0.110 0.000 0.950 171 Q CB 1.038 29.726 28.738 -0.083 0.000 1.176 171 Q HN 0.798 nan 8.270 nan 0.000 0.510 172 S N -0.945 114.709 115.700 -0.076 0.000 2.507 172 S HA -0.135 4.332 4.470 -0.005 0.000 0.235 172 S C 1.613 176.166 174.600 -0.078 0.000 0.988 172 S CA 1.076 59.234 58.200 -0.069 0.000 0.944 172 S CB -0.269 62.902 63.200 -0.048 0.000 0.762 172 S HN 0.619 nan 8.310 nan 0.000 0.526 173 S N 0.404 116.054 115.700 -0.084 0.000 2.522 173 S HA 0.402 4.869 4.470 -0.005 0.000 0.227 173 S C 1.687 176.211 174.600 -0.127 0.000 0.986 173 S CA 0.477 58.625 58.200 -0.086 0.000 0.929 173 S CB -0.670 62.491 63.200 -0.065 0.000 0.769 173 S HN 1.433 nan 8.310 nan 0.000 0.529 174 G N 0.505 109.205 108.800 -0.166 0.000 2.175 174 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.244 174 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.244 174 G C -0.157 174.582 174.900 -0.268 0.000 0.982 174 G CA 0.202 45.163 45.100 -0.232 0.000 0.641 174 G HN 0.532 nan 8.290 nan 0.000 0.527 175 L N -0.159 120.937 121.223 -0.213 0.000 2.334 175 L HA 0.696 5.033 4.340 -0.005 0.000 0.273 175 L C 0.488 177.184 176.870 -0.290 0.000 1.013 175 L CA -1.572 53.176 54.840 -0.153 0.000 0.816 175 L CB 1.087 43.108 42.059 -0.063 0.000 1.278 175 L HN 0.060 nan 8.230 nan 0.000 0.431 176 Y N 0.414 120.508 120.300 -0.343 0.000 2.298 176 Y HA 0.436 4.983 4.550 -0.005 0.000 0.329 176 Y C 0.664 176.280 175.900 -0.474 0.000 1.293 176 Y CA 0.228 58.024 58.100 -0.507 0.000 1.388 176 Y CB 1.598 39.529 38.460 -0.881 0.000 1.309 176 Y HN 0.498 nan 8.280 nan 0.000 0.544 177 S N 1.377 117.073 115.700 -0.006 0.000 2.537 177 S HA 0.776 5.243 4.470 -0.005 0.000 0.270 177 S C -1.988 172.752 174.600 0.234 0.000 1.142 177 S CA -0.686 57.599 58.200 0.143 0.000 0.870 177 S CB 0.688 63.949 63.200 0.102 0.000 1.112 177 S HN 0.585 nan 8.310 nan 0.000 0.466 178 L N 0.697 122.094 121.223 0.289 0.000 2.540 178 L HA 0.910 5.247 4.340 -0.005 0.000 0.256 178 L C -0.796 176.221 176.870 0.244 0.000 1.001 178 L CA -0.437 54.562 54.840 0.265 0.000 0.843 178 L CB 1.538 43.773 42.059 0.293 0.000 1.436 178 L HN 0.418 nan 8.230 nan 0.000 0.410 179 S N 0.379 116.248 115.700 0.283 0.000 2.537 179 S HA 0.806 5.273 4.470 -0.005 0.000 0.301 179 S C -0.790 174.063 174.600 0.423 0.000 1.092 179 S CA -0.568 57.820 58.200 0.314 0.000 1.048 179 S CB 1.637 64.996 63.200 0.265 0.000 1.053 179 S HN 0.831 nan 8.310 nan 0.000 0.501 180 S N 1.809 117.737 115.700 0.381 0.000 2.519 180 S HA 0.750 5.218 4.470 -0.005 0.000 0.309 180 S C -0.652 174.239 174.600 0.484 0.000 1.100 180 S CA -0.614 57.839 58.200 0.422 0.000 1.059 180 S CB 0.472 63.932 63.200 0.433 0.000 1.008 180 S HN 0.685 nan 8.310 nan 0.000 0.478 181 V N 2.405 122.506 119.914 0.312 0.000 3.074 181 V HA 1.013 5.130 4.120 -0.005 0.000 0.314 181 V C -0.677 175.312 176.094 -0.176 0.000 1.117 181 V CA -0.711 61.660 62.300 0.118 0.000 1.014 181 V CB 1.530 33.471 31.823 0.197 0.000 1.057 181 V HN 0.731 nan 8.190 nan 0.000 0.438 182 V N 1.821 121.499 119.914 -0.392 0.000 2.969 182 V HA 0.789 4.907 4.120 -0.005 0.000 0.304 182 V C -0.209 175.669 176.094 -0.360 0.000 1.192 182 V CA 0.523 62.532 62.300 -0.485 0.000 0.962 182 V CB 2.647 33.944 31.823 -0.876 0.000 1.045 182 V HN 1.537 nan 8.190 nan 0.000 0.428 183 T N 3.440 117.843 114.554 -0.252 0.000 2.829 183 T HA 0.833 5.180 4.350 -0.005 0.000 0.282 183 T C -0.451 174.126 174.700 -0.204 0.000 0.990 183 T CA -0.163 61.824 62.100 -0.189 0.000 1.028 183 T CB 1.306 70.118 68.868 -0.094 0.000 0.951 183 T HN 1.684 nan 8.240 nan 0.000 0.460 184 V N -0.767 119.026 119.914 -0.201 0.000 3.114 184 V HA 0.778 4.895 4.120 -0.005 0.000 0.308 184 V C -3.223 172.822 176.094 -0.082 0.000 1.168 184 V CA -3.274 58.936 62.300 -0.149 0.000 1.015 184 V CB 1.492 33.175 31.823 -0.233 0.000 1.050 184 V HN 0.650 nan 8.190 nan 0.000 0.433 185 P HA 0.160 nan 4.420 nan 0.000 0.264 185 P C 0.984 178.286 177.300 0.003 0.000 1.193 185 P CA 0.590 63.686 63.100 -0.006 0.000 0.763 185 P CB 0.876 32.585 31.700 0.014 0.000 0.810 186 S N 1.318 117.015 115.700 -0.004 0.000 2.447 186 S HA -0.138 4.329 4.470 -0.005 0.000 0.233 186 S C 1.687 176.302 174.600 0.024 0.000 1.006 186 S CA 1.156 59.357 58.200 0.003 0.000 0.957 186 S CB -1.119 62.079 63.200 -0.004 0.000 0.773 186 S HN 0.493 nan 8.310 nan 0.000 0.507 187 S N 2.189 117.904 115.700 0.025 0.000 2.474 187 S HA -0.058 4.409 4.470 -0.005 0.000 0.235 187 S C 1.819 176.447 174.600 0.047 0.000 0.997 187 S CA 0.840 59.059 58.200 0.031 0.000 0.949 187 S CB -0.787 62.427 63.200 0.022 0.000 0.766 187 S HN 0.772 nan 8.310 nan 0.000 0.517 188 S N 1.174 116.917 115.700 0.071 0.000 2.558 188 S HA 0.270 4.737 4.470 -0.005 0.000 0.217 188 S C 1.561 176.256 174.600 0.160 0.000 0.975 188 S CA -0.199 58.066 58.200 0.108 0.000 0.912 188 S CB -0.705 62.586 63.200 0.152 0.000 0.776 188 S HN 0.517 nan 8.310 nan 0.000 0.526 189 L N 0.902 122.211 121.223 0.144 0.000 2.275 189 L HA 0.085 4.423 4.340 -0.005 0.000 0.215 189 L C 2.373 179.314 176.870 0.118 0.000 1.119 189 L CA 1.133 56.074 54.840 0.168 0.000 0.790 189 L CB -0.632 41.486 42.059 0.098 0.000 0.919 189 L HN 0.586 nan 8.230 nan 0.000 0.443 190 G N -1.678 107.167 108.800 0.075 0.000 3.233 190 G HA2 0.031 3.988 3.960 -0.005 0.000 0.234 190 G HA3 0.031 3.988 3.960 -0.005 0.000 0.234 190 G C 1.228 176.147 174.900 0.030 0.000 1.137 190 G CA 0.767 45.896 45.100 0.048 0.000 0.763 190 G HN 0.391 nan 8.290 nan 0.000 0.549 191 T N -3.197 111.372 114.554 0.025 0.000 3.321 191 T HA 0.227 4.574 4.350 -0.005 0.000 0.251 191 T C 0.807 175.480 174.700 -0.045 0.000 0.999 191 T CA -0.067 62.031 62.100 -0.003 0.000 1.186 191 T CB 0.002 68.870 68.868 0.000 0.000 1.163 191 T HN 0.087 nan 8.240 nan 0.000 0.399 192 Q N 2.688 122.439 119.800 -0.082 0.000 2.288 192 Q HA 0.467 4.804 4.340 -0.005 0.000 0.254 192 Q C -0.498 175.269 176.000 -0.389 0.000 0.932 192 Q CA -0.407 55.243 55.803 -0.255 0.000 0.902 192 Q CB 1.138 29.674 28.738 -0.336 0.000 1.203 192 Q HN 0.686 nan 8.270 nan 0.000 0.415 193 T N 0.521 114.850 114.554 -0.376 0.000 2.907 193 T HA 0.459 4.806 4.350 -0.005 0.000 0.284 193 T C -0.888 173.545 174.700 -0.445 0.000 1.004 193 T CA -0.450 61.493 62.100 -0.261 0.000 1.063 193 T CB 0.587 69.401 68.868 -0.089 0.000 0.992 193 T HN 0.387 nan 8.240 nan 0.000 0.483 194 Y N 0.993 121.369 120.300 0.126 0.000 2.350 194 Y HA 0.651 5.198 4.550 -0.005 0.000 0.338 194 Y C -0.109 175.950 175.900 0.265 0.000 0.961 194 Y CA -1.376 56.859 58.100 0.225 0.000 1.100 194 Y CB 1.624 40.216 38.460 0.220 0.000 1.179 194 Y HN 0.597 nan 8.280 nan 0.000 0.454 195 I N 3.788 124.590 120.570 0.387 0.000 2.512 195 I HA 0.317 4.484 4.170 -0.005 0.000 0.287 195 I C -0.751 175.284 176.117 -0.136 0.000 1.069 195 I CA -0.886 60.486 61.300 0.121 0.000 1.056 195 I CB 1.367 39.391 38.000 0.041 0.000 1.229 195 I HN 0.676 nan 8.210 nan 0.000 0.429 196 c N 2.815 121.086 118.600 -0.549 0.000 2.415 196 c HA 0.535 5.103 4.570 -0.005 0.000 0.369 196 c C 0.034 173.827 174.090 -0.496 0.000 1.279 196 c CA -0.801 54.906 56.329 -1.036 0.000 1.886 196 c CB -0.948 40.776 42.510 -1.309 0.000 2.468 196 c HN 0.779 nan 8.230 nan 0.000 0.553 197 N N 2.144 120.595 118.700 -0.415 0.000 2.437 197 N HA 0.551 5.289 4.740 -0.005 0.000 0.259 197 N C -0.905 174.466 175.510 -0.232 0.000 0.983 197 N CA -0.460 52.446 53.050 -0.240 0.000 0.937 197 N CB 1.578 39.971 38.487 -0.157 0.000 1.122 197 N HN 0.644 nan 8.380 nan 0.000 0.499 198 V N 2.227 122.024 119.914 -0.194 0.000 2.459 198 V HA 0.390 4.507 4.120 -0.005 0.000 0.295 198 V C -0.243 175.776 176.094 -0.126 0.000 1.029 198 V CA -0.807 61.388 62.300 -0.175 0.000 0.874 198 V CB 1.417 33.127 31.823 -0.188 0.000 0.985 198 V HN 0.708 nan 8.190 nan 0.000 0.438 199 N N 2.227 120.861 118.700 -0.111 0.000 2.354 199 N HA 0.357 5.095 4.740 -0.005 0.000 0.287 199 N C -1.541 173.941 175.510 -0.048 0.000 1.016 199 N CA -0.463 52.542 53.050 -0.074 0.000 0.871 199 N CB 1.761 40.206 38.487 -0.071 0.000 1.299 199 N HN 0.851 nan 8.380 nan 0.000 0.482 200 H N 3.016 121.997 119.070 -0.149 0.000 2.675 200 H HA 0.198 4.752 4.556 -0.004 0.000 0.258 200 H C 0.933 176.205 175.328 -0.093 0.000 1.271 200 H CA -0.462 55.492 56.048 -0.157 0.000 1.462 200 H CB 0.694 30.350 29.762 -0.177 0.000 1.467 200 H HN 0.454 nan 8.280 nan 0.000 0.501 201 K N 4.061 124.295 120.400 -0.276 0.000 2.032 201 K HA -0.047 4.270 4.320 -0.005 0.000 0.209 201 K C -1.109 175.311 176.600 -0.301 0.000 1.048 201 K CA 1.517 57.668 56.287 -0.227 0.000 0.927 201 K CB -0.943 31.462 32.500 -0.158 0.000 0.712 201 K HN 0.473 nan 8.250 nan 0.000 0.441 202 P HA -0.095 nan 4.420 nan 0.000 0.218 202 P C 1.054 178.219 177.300 -0.224 0.000 1.146 202 P CA 1.731 64.621 63.100 -0.350 0.000 0.813 202 P CB -0.075 31.385 31.700 -0.400 0.000 0.778 203 S N -2.920 112.630 115.700 -0.250 0.000 2.540 203 S HA 0.159 4.627 4.470 -0.005 0.000 0.218 203 S C 0.804 175.402 174.600 -0.004 0.000 0.977 203 S CA -0.012 58.189 58.200 0.001 0.000 0.918 203 S CB -1.051 62.283 63.200 0.225 0.000 0.806 203 S HN -0.006 nan 8.310 nan 0.000 0.496 204 N N 1.036 119.700 118.700 -0.060 0.000 2.740 204 N HA -0.146 4.591 4.740 -0.005 0.000 0.248 204 N C -1.127 174.377 175.510 -0.010 0.000 1.062 204 N CA 1.137 54.164 53.050 -0.038 0.000 0.704 204 N CB -1.854 36.618 38.487 -0.024 0.000 0.968 204 N HN 0.533 nan 8.380 nan 0.000 0.547 205 T N 1.109 115.669 114.554 0.010 0.000 2.767 205 T HA 0.377 4.724 4.350 -0.005 0.000 0.284 205 T C -0.011 174.686 174.700 -0.005 0.000 0.973 205 T CA -0.471 61.644 62.100 0.024 0.000 0.996 205 T CB 1.680 70.593 68.868 0.075 0.000 0.927 205 T HN 0.177 nan 8.240 nan 0.000 0.456 206 K N 3.119 123.504 120.400 -0.025 0.000 2.545 206 K HA 0.622 4.939 4.320 -0.005 0.000 0.252 206 K C -1.721 174.846 176.600 -0.054 0.000 0.948 206 K CA -0.563 55.697 56.287 -0.044 0.000 0.827 206 K CB 1.374 33.850 32.500 -0.040 0.000 1.128 206 K HN 0.368 nan 8.250 nan 0.000 0.429 207 V N 3.368 123.236 119.914 -0.076 0.000 2.638 207 V HA 0.343 4.460 4.120 -0.005 0.000 0.306 207 V C -1.173 174.859 176.094 -0.104 0.000 1.052 207 V CA -0.949 61.299 62.300 -0.086 0.000 0.885 207 V CB 2.064 33.824 31.823 -0.106 0.000 0.999 207 V HN 0.729 nan 8.190 nan 0.000 0.424 208 D N 3.609 123.957 120.400 -0.087 0.000 2.425 208 D HA 0.443 5.080 4.640 -0.005 0.000 0.240 208 D C -0.477 175.777 176.300 -0.076 0.000 1.080 208 D CA -0.565 53.378 54.000 -0.094 0.000 0.836 208 D CB 2.242 43.001 40.800 -0.068 0.000 1.125 208 D HN 0.341 nan 8.370 nan 0.000 0.525 209 K N 1.766 122.110 120.400 -0.094 0.000 2.307 209 K HA 0.236 4.553 4.320 -0.005 0.000 0.263 209 K C -0.524 176.073 176.600 -0.005 0.000 0.973 209 K CA -0.772 55.486 56.287 -0.048 0.000 0.846 209 K CB 1.111 33.575 32.500 -0.060 0.000 1.100 209 K HN 0.113 nan 8.250 nan 0.000 0.438 210 K N 3.268 123.689 120.400 0.035 0.000 2.322 210 K HA 0.249 4.566 4.320 -0.005 0.000 0.283 210 K C -1.026 175.648 176.600 0.124 0.000 1.042 210 K CA -0.520 55.816 56.287 0.082 0.000 0.958 210 K CB 0.658 33.197 32.500 0.065 0.000 0.984 210 K HN 0.348 nan 8.250 nan 0.000 0.473 211 V N 4.860 124.892 119.914 0.196 0.000 2.347 211 V HA 0.286 4.403 4.120 -0.005 0.000 0.280 211 V C -0.502 175.712 176.094 0.198 0.000 1.021 211 V CA -0.632 61.798 62.300 0.217 0.000 0.847 211 V CB 1.129 33.141 31.823 0.315 0.000 0.990 211 V HN 0.878 nan 8.190 nan 0.000 0.444 212 E N 5.245 125.531 120.200 0.144 0.000 2.320 212 E HA 0.605 4.952 4.350 -0.005 0.000 0.264 212 E C -2.555 174.102 176.600 0.095 0.000 0.923 212 E CA -1.821 54.651 56.400 0.120 0.000 0.796 212 E CB 2.023 31.778 29.700 0.093 0.000 1.262 212 E HN 0.476 nan 8.360 nan 0.000 0.428 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.135 63.100 0.059 0.000 0.800 213 P CB 0.000 31.731 31.700 0.052 0.000 0.726