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 1oe0_1_D DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.705 174.700 0.008 0.000 1.109 12 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 12 T CB 0.000 68.870 68.868 0.004 0.000 0.612 13 K N 1.166 121.573 120.400 0.012 0.000 2.203 13 K HA 0.568 4.745 4.320 -0.238 0.000 0.251 13 K C -0.765 175.890 176.600 0.092 0.000 0.944 13 K CA -1.056 55.261 56.287 0.050 0.000 0.829 13 K CB 1.610 34.150 32.500 0.066 0.000 1.125 13 K HN 0.632 nan 8.250 nan 0.000 0.430 14 Y N 1.658 121.965 120.300 0.012 0.000 2.702 14 Y HA 0.025 4.432 4.550 -0.237 0.000 0.336 14 Y C 0.945 176.880 175.900 0.060 0.000 1.235 14 Y CA 1.291 59.407 58.100 0.028 0.000 1.492 14 Y CB 0.267 38.743 38.460 0.027 0.000 1.308 14 Y HN 0.915 nan 8.280 nan 0.000 0.589 15 A N 3.333 125.775 122.820 -0.630 0.000 2.945 15 A HA -0.317 3.860 4.320 -0.238 0.000 0.263 15 A C 0.495 178.000 177.584 -0.131 0.000 1.293 15 A CA 1.002 52.782 52.037 -0.429 0.000 0.944 15 A CB -2.612 16.174 19.000 -0.356 0.000 1.093 15 A HN 0.825 nan 8.150 nan 0.000 0.786 16 E N 0.176 120.290 120.200 -0.144 0.000 2.415 16 E HA 0.405 4.612 4.350 -0.238 0.000 0.263 16 E C 1.253 177.706 176.600 -0.245 0.000 0.995 16 E CA 1.431 57.667 56.400 -0.273 0.000 0.915 16 E CB -0.035 29.553 29.700 -0.188 0.000 0.951 16 E HN 1.926 nan 8.360 nan 0.000 0.449 17 G N 3.951 112.552 108.800 -0.331 0.000 2.366 17 G HA2 -0.276 3.542 3.960 -0.238 0.000 0.299 17 G HA3 -0.276 3.542 3.960 -0.238 0.000 0.299 17 G C 0.489 175.340 174.900 -0.082 0.000 1.020 17 G CA 0.831 45.833 45.100 -0.162 0.000 1.026 17 G HN 0.693 nan 8.290 nan 0.000 0.512 18 T N -3.174 111.351 114.554 -0.049 0.000 3.041 18 T HA 0.310 4.517 4.350 -0.238 0.000 0.276 18 T C 0.385 175.093 174.700 0.013 0.000 0.948 18 T CA -0.136 61.946 62.100 -0.029 0.000 0.885 18 T CB 0.822 69.647 68.868 -0.071 0.000 1.175 18 T HN 0.321 nan 8.240 nan 0.000 0.529 19 Q N 2.611 122.445 119.800 0.056 0.000 2.282 19 Q HA 0.474 4.672 4.340 -0.238 0.000 0.260 19 Q C -2.423 173.628 176.000 0.085 0.000 0.964 19 Q CA -2.168 53.682 55.803 0.079 0.000 0.880 19 Q CB 2.063 30.871 28.738 0.116 0.000 1.286 19 Q HN 0.215 nan 8.270 nan 0.000 0.445 20 P HA 0.091 nan 4.420 nan 0.000 0.288 20 P C -0.282 177.108 177.300 0.149 0.000 1.291 20 P CA -0.505 62.666 63.100 0.118 0.000 0.766 20 P CB 0.400 32.167 31.700 0.112 0.000 1.242 21 F N 0.216 120.193 119.950 0.046 0.000 2.578 21 F HA 0.140 4.525 4.527 -0.237 0.000 0.381 21 F C 0.065 175.895 175.800 0.051 0.000 1.069 21 F CA 0.922 58.951 58.000 0.048 0.000 1.231 21 F CB -0.006 39.018 39.000 0.040 0.000 1.086 21 F HN 0.039 nan 8.300 nan 0.000 0.564 22 T N 6.238 120.588 114.554 -0.341 0.000 2.807 22 T HA 0.546 4.753 4.350 -0.238 0.000 0.279 22 T C -0.853 173.714 174.700 -0.222 0.000 0.993 22 T CA -0.597 61.406 62.100 -0.162 0.000 0.970 22 T CB 1.422 70.255 68.868 -0.057 0.000 0.950 22 T HN 0.325 nan 8.240 nan 0.000 0.441 23 V N 4.786 124.671 119.914 -0.047 0.000 2.513 23 V HA 0.532 4.509 4.120 -0.238 0.000 0.299 23 V C -0.361 175.752 176.094 0.031 0.000 1.035 23 V CA -0.893 61.407 62.300 -0.001 0.000 0.889 23 V CB 1.564 33.431 31.823 0.073 0.000 0.988 23 V HN 0.711 nan 8.190 nan 0.000 0.440 24 L N 5.222 126.482 121.223 0.061 0.000 2.313 24 L HA 0.571 4.768 4.340 -0.238 0.000 0.283 24 L C -0.813 176.117 176.870 0.099 0.000 1.013 24 L CA -0.662 54.245 54.840 0.112 0.000 0.816 24 L CB 1.788 43.969 42.059 0.204 0.000 1.236 24 L HN 0.391 nan 8.230 nan 0.000 0.419 25 I N 3.239 123.870 120.570 0.100 0.000 2.297 25 I HA 0.350 4.378 4.170 -0.238 0.000 0.291 25 I C 0.215 176.420 176.117 0.146 0.000 1.033 25 I CA -0.233 61.121 61.300 0.089 0.000 1.253 25 I CB 0.958 39.013 38.000 0.092 0.000 1.396 25 I HN 0.588 nan 8.210 nan 0.000 0.476 26 E N 3.857 124.154 120.200 0.161 0.000 2.281 26 E HA 0.873 5.080 4.350 -0.238 0.000 0.262 26 E C -0.050 176.730 176.600 0.301 0.000 0.933 26 E CA -0.718 55.842 56.400 0.267 0.000 0.809 26 E CB 3.058 32.908 29.700 0.250 0.000 1.242 26 E HN 0.781 nan 8.360 nan 0.000 0.418 27 G N 1.191 110.190 108.800 0.332 0.000 2.358 27 G HA2 0.003 3.820 3.960 -0.238 0.000 0.301 27 G HA3 0.003 3.820 3.960 -0.238 0.000 0.301 27 G C -0.787 174.077 174.900 -0.060 0.000 1.539 27 G CA -0.957 44.264 45.100 0.202 0.000 0.893 27 G HN 0.322 nan 8.290 nan 0.000 0.636 28 N N -0.640 117.921 118.700 -0.232 0.000 2.297 28 N HA 0.159 4.757 4.740 -0.238 0.000 0.232 28 N C 1.003 176.564 175.510 0.086 0.000 1.311 28 N CA -0.252 52.684 53.050 -0.190 0.000 0.897 28 N CB 0.224 38.675 38.487 -0.060 0.000 1.137 28 N HN 0.474 nan 8.380 nan 0.000 0.449 29 I N 0.687 121.374 120.570 0.196 0.000 2.752 29 I HA -0.021 4.007 4.170 -0.238 0.000 0.289 29 I C 1.597 177.801 176.117 0.146 0.000 1.197 29 I CA 0.742 62.187 61.300 0.240 0.000 1.432 29 I CB -0.113 38.072 38.000 0.309 0.000 1.359 29 I HN 0.783 nan 8.210 nan 0.000 0.571 30 G N 4.015 112.888 108.800 0.121 0.000 2.155 30 G HA2 -0.328 3.490 3.960 -0.238 0.000 0.257 30 G HA3 -0.328 3.490 3.960 -0.238 0.000 0.257 30 G C 0.923 175.859 174.900 0.060 0.000 0.983 30 G CA 0.624 45.770 45.100 0.076 0.000 0.676 30 G HN 0.791 nan 8.290 nan 0.000 0.528 31 S N -0.755 114.984 115.700 0.065 0.000 2.522 31 S HA 0.394 4.721 4.470 -0.238 0.000 0.227 31 S C 2.016 176.639 174.600 0.037 0.000 0.986 31 S CA 1.220 59.443 58.200 0.039 0.000 0.929 31 S CB 0.197 63.416 63.200 0.032 0.000 0.769 31 S HN 2.350 nan 8.310 nan 0.000 0.529 32 G N 1.319 110.151 108.800 0.054 0.000 2.167 32 G HA2 -0.206 3.611 3.960 -0.238 0.000 0.194 32 G HA3 -0.206 3.611 3.960 -0.238 0.000 0.194 32 G C 0.532 175.484 174.900 0.085 0.000 1.027 32 G CA 0.176 45.312 45.100 0.060 0.000 0.717 32 G HN 0.475 nan 8.290 nan 0.000 0.501 33 K N -0.537 119.916 120.400 0.088 0.000 2.057 33 K HA -0.058 4.119 4.320 -0.238 0.000 0.207 33 K C 2.570 179.246 176.600 0.127 0.000 1.049 33 K CA 1.846 58.200 56.287 0.111 0.000 0.931 33 K CB -0.199 32.368 32.500 0.111 0.000 0.714 33 K HN 0.355 nan 8.250 nan 0.000 0.440 34 T N 0.619 115.220 114.554 0.078 0.000 2.777 34 T HA -0.099 4.108 4.350 -0.238 0.000 0.266 34 T C 1.943 176.659 174.700 0.027 0.000 1.040 34 T CA 1.605 63.733 62.100 0.046 0.000 1.141 34 T CB -0.326 68.552 68.868 0.018 0.000 0.868 34 T HN 0.242 nan 8.240 nan 0.000 0.444 35 T N 1.085 115.649 114.554 0.016 0.000 2.720 35 T HA -0.147 4.060 4.350 -0.238 0.000 0.268 35 T C 1.618 176.201 174.700 -0.195 0.000 1.037 35 T CA 1.370 63.436 62.100 -0.057 0.000 1.144 35 T CB -0.523 68.335 68.868 -0.017 0.000 0.864 35 T HN 0.474 nan 8.240 nan 0.000 0.444 36 Y N 1.220 121.418 120.300 -0.169 0.000 2.224 36 Y HA -0.010 4.397 4.550 -0.238 0.000 0.289 36 Y C 2.001 177.907 175.900 0.010 0.000 1.146 36 Y CA 1.038 59.052 58.100 -0.143 0.000 1.182 36 Y CB -0.370 38.113 38.460 0.038 0.000 0.983 36 Y HN 0.129 nan 8.280 nan 0.000 0.524 37 L N 0.187 121.489 121.223 0.132 0.000 2.217 37 L HA -0.198 3.999 4.340 -0.238 0.000 0.211 37 L C 1.666 178.624 176.870 0.147 0.000 1.107 37 L CA 0.777 55.711 54.840 0.155 0.000 0.783 37 L CB -0.454 41.660 42.059 0.091 0.000 0.919 37 L HN 0.241 nan 8.230 nan 0.000 0.442 38 N N -0.647 118.052 118.700 -0.001 0.000 2.573 38 N HA -0.158 4.439 4.740 -0.238 0.000 0.187 38 N C 1.424 176.975 175.510 0.068 0.000 1.107 38 N CA 0.933 53.989 53.050 0.012 0.000 0.918 38 N CB -0.264 38.207 38.487 -0.026 0.000 0.966 38 N HN 0.563 nan 8.380 nan 0.000 0.448 39 H N -1.700 117.358 119.070 -0.020 0.000 2.502 39 H HA 0.063 4.477 4.556 -0.237 0.000 0.283 39 H C 0.584 175.717 175.328 -0.324 0.000 1.015 39 H CA 0.405 56.320 56.048 -0.221 0.000 1.298 39 H CB 0.143 29.669 29.762 -0.394 0.000 1.411 39 H HN 0.163 nan 8.280 nan 0.000 0.556 40 F N 0.362 120.307 119.950 -0.008 0.000 2.727 40 F HA 0.088 4.473 4.527 -0.237 0.000 0.302 40 F C 1.974 177.725 175.800 -0.082 0.000 1.097 40 F CA 0.004 58.023 58.000 0.031 0.000 1.330 40 F CB 0.087 39.163 39.000 0.127 0.000 1.084 40 F HN 0.124 nan 8.300 nan 0.000 0.578 41 E N 1.812 122.038 120.200 0.044 0.000 2.114 41 E HA -0.275 3.932 4.350 -0.238 0.000 0.199 41 E C 2.069 178.609 176.600 -0.101 0.000 1.008 41 E CA 1.907 58.300 56.400 -0.013 0.000 0.810 41 E CB 0.024 29.710 29.700 -0.023 0.000 0.739 41 E HN 0.493 nan 8.360 nan 0.000 0.456 42 K N -0.640 119.582 120.400 -0.298 0.000 2.365 42 K HA -0.135 4.043 4.320 -0.238 0.000 0.199 42 K C 0.821 177.279 176.600 -0.237 0.000 1.045 42 K CA 1.084 57.175 56.287 -0.327 0.000 0.962 42 K CB -0.135 32.092 32.500 -0.455 0.000 0.759 42 K HN 0.329 nan 8.250 nan 0.000 0.469 43 Y N 1.035 121.369 120.300 0.057 0.000 2.532 43 Y HA 0.207 4.614 4.550 -0.238 0.000 0.283 43 Y C 1.834 177.777 175.900 0.072 0.000 1.181 43 Y CA -0.848 57.291 58.100 0.066 0.000 1.256 43 Y CB 0.334 38.852 38.460 0.096 0.000 1.112 43 Y HN -0.102 nan 8.280 nan 0.000 0.521 44 K N 1.576 122.057 120.400 0.136 0.000 2.107 44 K HA -0.242 3.935 4.320 -0.238 0.000 0.211 44 K C 0.363 177.019 176.600 0.093 0.000 1.049 44 K CA 1.562 57.907 56.287 0.097 0.000 0.927 44 K CB -0.376 32.152 32.500 0.047 0.000 0.714 44 K HN 0.573 nan 8.250 nan 0.000 0.452 45 N N 0.308 119.064 118.700 0.093 0.000 2.362 45 N HA -0.015 4.582 4.740 -0.238 0.000 0.204 45 N C 0.003 175.562 175.510 0.081 0.000 1.166 45 N CA -0.065 53.030 53.050 0.074 0.000 0.831 45 N CB 0.398 38.921 38.487 0.059 0.000 1.008 45 N HN 0.176 nan 8.380 nan 0.000 0.472 46 D N -0.130 120.335 120.400 0.107 0.000 2.401 46 D HA 0.211 4.708 4.640 -0.238 0.000 0.269 46 D C -0.015 176.343 176.300 0.097 0.000 1.117 46 D CA 0.282 54.336 54.000 0.091 0.000 0.829 46 D CB 1.782 42.635 40.800 0.089 0.000 1.350 46 D HN 0.108 nan 8.370 nan 0.000 0.529 47 I N 1.219 121.863 120.570 0.125 0.000 2.533 47 I HA 0.208 4.235 4.170 -0.238 0.000 0.290 47 I C -0.330 175.840 176.117 0.088 0.000 1.056 47 I CA -0.804 60.566 61.300 0.117 0.000 1.057 47 I CB 2.989 41.091 38.000 0.171 0.000 1.240 47 I HN -0.094 nan 8.210 nan 0.000 0.423 48 C N 7.932 127.269 119.300 0.062 0.000 2.464 48 C HA 0.438 4.755 4.460 -0.238 0.000 0.370 48 C C 0.113 175.118 174.990 0.024 0.000 1.267 48 C CA -0.324 58.718 59.018 0.041 0.000 1.781 48 C CB -1.193 26.567 27.740 0.033 0.000 2.431 48 C HN 0.574 nan 8.230 nan 0.000 0.556 49 L N 7.609 128.843 121.223 0.020 0.000 2.276 49 L HA 0.458 4.655 4.340 -0.238 0.000 0.286 49 L C -0.330 176.531 176.870 -0.015 0.000 1.024 49 L CA -0.210 54.630 54.840 0.000 0.000 0.826 49 L CB 0.947 43.019 42.059 0.022 0.000 1.211 49 L HN 0.533 nan 8.230 nan 0.000 0.422 50 L N 4.300 125.503 121.223 -0.033 0.000 2.313 50 L HA 0.440 4.637 4.340 -0.238 0.000 0.273 50 L C 0.316 177.151 176.870 -0.058 0.000 1.028 50 L CA -0.252 54.557 54.840 -0.051 0.000 0.871 50 L CB 1.246 43.264 42.059 -0.068 0.000 1.242 50 L HN 0.625 nan 8.230 nan 0.000 0.434 51 T N -1.980 112.539 114.554 -0.057 0.000 2.940 51 T HA 0.444 4.651 4.350 -0.238 0.000 0.288 51 T C 0.171 174.811 174.700 -0.099 0.000 1.045 51 T CA -0.691 61.374 62.100 -0.058 0.000 1.018 51 T CB 1.911 70.761 68.868 -0.030 0.000 1.151 51 T HN 0.409 nan 8.240 nan 0.000 0.529 52 E N 0.973 121.111 120.200 -0.103 0.000 2.197 52 E HA -0.121 4.086 4.350 -0.238 0.000 0.184 52 E C -2.059 174.366 176.600 -0.291 0.000 1.439 52 E CA 0.355 56.660 56.400 -0.158 0.000 0.688 52 E CB -1.276 28.356 29.700 -0.113 0.000 1.090 52 E HN 0.586 nan 8.360 nan 0.000 0.341 53 P HA -0.128 nan 4.420 nan 0.000 0.222 53 P C 1.272 177.781 177.300 -1.318 0.000 1.147 53 P CA 1.018 63.703 63.100 -0.691 0.000 0.790 53 P CB 0.211 31.573 31.700 -0.563 0.000 0.780 54 V N 0.138 119.366 119.914 -1.144 0.000 2.453 54 V HA -0.250 3.727 4.120 -0.238 0.000 0.252 54 V C 2.297 178.119 176.094 -0.453 0.000 1.068 54 V CA 1.714 63.487 62.300 -0.879 0.000 1.070 54 V CB -1.184 30.484 31.823 -0.259 0.000 0.664 54 V HN 0.136 nan 8.190 nan 0.000 0.461 55 E N 0.851 120.843 120.200 -0.348 0.000 2.118 55 E HA -0.208 3.999 4.350 -0.238 0.000 0.195 55 E C 2.203 178.729 176.600 -0.123 0.000 0.992 55 E CA 1.317 57.615 56.400 -0.170 0.000 0.804 55 E CB -0.273 29.346 29.700 -0.134 0.000 0.741 55 E HN 0.680 nan 8.360 nan 0.000 0.458 56 K N -0.366 119.903 120.400 -0.218 0.000 2.097 56 K HA -0.106 4.071 4.320 -0.238 0.000 0.205 56 K C 2.010 178.769 176.600 0.266 0.000 1.050 56 K CA 1.087 57.374 56.287 -0.000 0.000 0.938 56 K CB -0.134 32.361 32.500 -0.009 0.000 0.718 56 K HN 0.177 nan 8.250 nan 0.000 0.442 57 W N 1.442 122.865 121.300 0.205 0.000 2.519 57 W HA 0.016 4.538 4.660 -0.230 0.000 0.266 57 W C 1.496 178.117 176.519 0.169 0.000 1.253 57 W CA 0.350 57.858 57.345 0.272 0.000 1.274 57 W CB -0.569 29.097 29.460 0.344 0.000 1.114 57 W HN 0.064 nan 8.180 nan 0.000 0.596 58 R N 0.048 120.703 120.500 0.258 0.000 2.299 58 R HA -0.024 4.174 4.340 -0.238 0.000 0.197 58 R C 0.219 176.559 176.300 0.065 0.000 0.971 58 R CA 0.464 56.646 56.100 0.136 0.000 1.030 58 R CB -0.231 30.117 30.300 0.081 0.000 0.932 58 R HN -0.109 nan 8.270 nan 0.000 0.477 59 N N 0.040 118.781 118.700 0.068 0.000 2.701 59 N HA 0.054 4.651 4.740 -0.238 0.000 0.258 59 N C -1.828 173.695 175.510 0.021 0.000 1.262 59 N CA -0.260 52.804 53.050 0.023 0.000 0.780 59 N CB 1.462 39.956 38.487 0.012 0.000 1.380 59 N HN -0.238 nan 8.380 nan 0.000 0.548 60 V N 3.750 123.644 119.914 -0.034 0.000 2.259 60 V HA 0.387 4.365 4.120 -0.238 0.000 0.267 60 V C 0.179 176.234 176.094 -0.066 0.000 1.051 60 V CA -0.802 61.443 62.300 -0.092 0.000 0.830 60 V CB 0.316 31.948 31.823 -0.319 0.000 1.080 60 V HN 0.737 nan 8.190 nan 0.000 0.467 61 N N 4.255 122.941 118.700 -0.024 0.000 2.725 61 N HA -0.232 4.366 4.740 -0.238 0.000 0.251 61 N C 1.254 176.749 175.510 -0.025 0.000 1.031 61 N CA 1.339 54.379 53.050 -0.018 0.000 0.720 61 N CB -1.031 37.445 38.487 -0.019 0.000 0.930 61 N HN 1.328 nan 8.380 nan 0.000 0.543 62 G N -2.860 105.925 108.800 -0.025 0.000 2.241 62 G HA2 -0.336 3.482 3.960 -0.238 0.000 0.244 62 G HA3 -0.336 3.482 3.960 -0.238 0.000 0.244 62 G C 0.065 174.937 174.900 -0.047 0.000 0.998 62 G CA 0.267 45.349 45.100 -0.029 0.000 0.621 62 G HN 0.466 nan 8.290 nan 0.000 0.519 63 V N 1.781 121.658 119.914 -0.063 0.000 2.498 63 V HA 0.485 4.462 4.120 -0.238 0.000 0.279 63 V C 0.393 176.428 176.094 -0.098 0.000 1.048 63 V CA -0.620 61.621 62.300 -0.098 0.000 0.967 63 V CB 1.697 33.452 31.823 -0.114 0.000 0.988 63 V HN 0.357 nan 8.190 nan 0.000 0.473 64 N N 4.480 123.106 118.700 -0.123 0.000 2.767 64 N HA 0.267 4.864 4.740 -0.238 0.000 0.238 64 N C 0.827 176.254 175.510 -0.138 0.000 1.083 64 N CA -0.097 52.901 53.050 -0.086 0.000 0.964 64 N CB 0.749 39.191 38.487 -0.076 0.000 1.252 64 N HN 0.681 nan 8.380 nan 0.000 0.512 65 L N 1.753 122.943 121.223 -0.056 0.000 2.083 65 L HA -0.194 4.003 4.340 -0.238 0.000 0.209 65 L C 2.018 178.834 176.870 -0.089 0.000 1.083 65 L CA 0.791 55.622 54.840 -0.015 0.000 0.752 65 L CB -0.217 41.985 42.059 0.238 0.000 0.899 65 L HN 0.421 nan 8.230 nan 0.000 0.433 66 L N 0.277 121.498 121.223 -0.003 0.000 2.042 66 L HA -0.250 3.947 4.340 -0.238 0.000 0.210 66 L C 2.477 179.203 176.870 -0.238 0.000 1.076 66 L CA 1.941 56.629 54.840 -0.253 0.000 0.749 66 L CB -0.509 41.620 42.059 0.118 0.000 0.893 66 L HN 0.278 nan 8.230 nan 0.000 0.432 67 E N -0.678 119.459 120.200 -0.105 0.000 2.047 67 E HA -0.222 3.985 4.350 -0.238 0.000 0.191 67 E C 2.272 178.768 176.600 -0.173 0.000 0.987 67 E CA 1.409 57.765 56.400 -0.073 0.000 0.799 67 E CB -0.257 29.395 29.700 -0.079 0.000 0.752 67 E HN 0.576 nan 8.360 nan 0.000 0.449 68 L N 0.738 121.757 121.223 -0.340 0.000 2.079 68 L HA -0.220 3.978 4.340 -0.238 0.000 0.210 68 L C 2.849 179.536 176.870 -0.305 0.000 1.081 68 L CA 1.110 55.624 54.840 -0.543 0.000 0.752 68 L CB -0.471 40.857 42.059 -1.219 0.000 0.896 68 L HN 0.418 nan 8.230 nan 0.000 0.433 69 M N -0.806 118.615 119.600 -0.298 0.000 2.086 69 M HA -0.260 4.078 4.480 -0.238 0.000 0.261 69 M C 2.311 178.467 176.300 -0.240 0.000 1.067 69 M CA 2.049 57.187 55.300 -0.271 0.000 1.116 69 M CB -0.584 31.568 32.600 -0.747 0.000 1.348 69 M HN 0.174 nan 8.290 nan 0.000 0.407 70 Y N 0.409 120.594 120.300 -0.191 0.000 2.293 70 Y HA -0.191 4.219 4.550 -0.233 0.000 0.291 70 Y C 2.450 178.296 175.900 -0.090 0.000 1.137 70 Y CA 1.225 59.242 58.100 -0.140 0.000 1.202 70 Y CB -0.082 38.294 38.460 -0.140 0.000 0.990 70 Y HN 0.283 nan 8.280 nan 0.000 0.537 71 K N -0.853 119.584 120.400 0.062 0.000 2.167 71 K HA -0.110 4.067 4.320 -0.238 0.000 0.203 71 K C 0.035 176.670 176.600 0.058 0.000 1.052 71 K CA 1.245 57.553 56.287 0.035 0.000 0.956 71 K CB 0.188 32.680 32.500 -0.012 0.000 0.735 71 K HN 0.015 nan 8.250 nan 0.000 0.451 72 D N -0.743 119.713 120.400 0.094 0.000 2.621 72 D HA 0.163 4.661 4.640 -0.238 0.000 0.274 72 D C -2.347 174.064 176.300 0.185 0.000 1.215 72 D CA -2.053 52.044 54.000 0.161 0.000 0.810 72 D CB 1.084 42.039 40.800 0.258 0.000 1.248 72 D HN -0.219 nan 8.370 nan 0.000 0.517 73 P HA -0.180 nan 4.420 nan 0.000 0.215 73 P C 1.384 178.731 177.300 0.077 0.000 1.157 73 P CA 1.111 64.257 63.100 0.077 0.000 0.874 73 P CB 0.332 32.060 31.700 0.046 0.000 0.790 74 K N -0.262 120.174 120.400 0.060 0.000 2.160 74 K HA -0.191 3.986 4.320 -0.238 0.000 0.206 74 K C 1.989 178.586 176.600 -0.005 0.000 1.047 74 K CA 1.329 57.635 56.287 0.032 0.000 0.930 74 K CB -0.252 32.263 32.500 0.025 0.000 0.720 74 K HN 0.267 nan 8.250 nan 0.000 0.450 75 K N -1.152 119.240 120.400 -0.014 0.000 2.287 75 K HA -0.017 4.160 4.320 -0.238 0.000 0.199 75 K C 1.256 177.651 176.600 -0.342 0.000 1.061 75 K CA 0.148 56.326 56.287 -0.181 0.000 0.976 75 K CB 0.232 32.609 32.500 -0.206 0.000 0.898 75 K HN 0.043 nan 8.250 nan 0.000 0.492 76 W N 0.280 121.576 121.300 -0.007 0.000 3.107 76 W HA 0.331 4.990 4.660 -0.001 0.000 0.293 76 W C 1.758 178.291 176.519 0.023 0.000 1.239 76 W CA 0.144 57.486 57.345 -0.005 0.000 1.653 76 W CB 0.517 29.955 29.460 -0.036 0.000 1.068 76 W HN 0.112 nan 8.180 nan 0.000 0.615 77 A N 0.443 123.370 122.820 0.179 0.000 1.933 77 A HA -0.221 3.956 4.320 -0.238 0.000 0.218 77 A C 2.031 179.721 177.584 0.176 0.000 1.175 77 A CA 1.566 53.706 52.037 0.172 0.000 0.628 77 A CB -0.575 18.499 19.000 0.123 0.000 0.814 77 A HN 0.209 nan 8.150 nan 0.000 0.444 78 M N 0.021 119.675 119.600 0.090 0.000 2.077 78 M HA -0.058 4.280 4.480 -0.238 0.000 0.261 78 M C -0.807 175.506 176.300 0.021 0.000 1.070 78 M CA 1.933 57.257 55.300 0.040 0.000 1.125 78 M CB -1.457 31.140 32.600 -0.005 0.000 1.339 78 M HN 0.223 nan 8.290 nan 0.000 0.409 79 P HA -0.183 nan 4.420 nan 0.000 0.218 79 P C 1.674 179.041 177.300 0.112 0.000 1.149 79 P CA 1.282 64.408 63.100 0.042 0.000 0.817 79 P CB -0.556 31.168 31.700 0.040 0.000 0.785 80 F N 1.679 121.658 119.950 0.048 0.000 2.075 80 F HA -0.156 4.224 4.527 -0.245 0.000 0.297 80 F C 2.327 178.046 175.800 -0.135 0.000 1.113 80 F CA 1.685 59.674 58.000 -0.018 0.000 1.218 80 F CB -0.927 38.050 39.000 -0.037 0.000 0.984 80 F HN -0.218 nan 8.300 nan 0.000 0.472 81 Q N -0.171 119.500 119.800 -0.215 0.000 2.170 81 Q HA -0.171 4.026 4.340 -0.238 0.000 0.203 81 Q C 2.553 178.336 176.000 -0.361 0.000 0.976 81 Q CA 1.467 57.057 55.803 -0.354 0.000 0.858 81 Q CB -0.943 27.755 28.738 -0.068 0.000 0.907 81 Q HN 0.479 nan 8.270 nan 0.000 0.433 82 S N -0.379 115.162 115.700 -0.265 0.000 2.402 82 S HA -0.156 4.171 4.470 -0.238 0.000 0.229 82 S C 1.770 176.179 174.600 -0.318 0.000 1.021 82 S CA 0.701 58.708 58.200 -0.321 0.000 0.974 82 S CB -0.147 62.894 63.200 -0.264 0.000 0.800 82 S HN 0.454 nan 8.310 nan 0.000 0.484 83 Y N 1.507 121.565 120.300 -0.403 0.000 2.286 83 Y HA 0.094 4.503 4.550 -0.236 0.000 0.293 83 Y C 2.158 177.773 175.900 -0.475 0.000 1.124 83 Y CA 0.952 58.836 58.100 -0.360 0.000 1.178 83 Y CB -0.438 37.867 38.460 -0.257 0.000 1.010 83 Y HN 0.099 nan 8.280 nan 0.000 0.536 84 V N -0.508 118.910 119.914 -0.826 0.000 2.295 84 V HA -0.339 3.639 4.120 -0.238 0.000 0.246 84 V C 2.259 178.043 176.094 -0.517 0.000 1.049 84 V CA 2.504 64.187 62.300 -1.028 0.000 1.024 84 V CB -1.075 29.936 31.823 -1.354 0.000 0.648 84 V HN 0.434 nan 8.190 nan 0.000 0.447 85 T N 0.492 114.792 114.554 -0.424 0.000 2.684 85 T HA -0.238 3.969 4.350 -0.238 0.000 0.267 85 T C 1.877 176.413 174.700 -0.274 0.000 1.036 85 T CA 2.081 64.021 62.100 -0.266 0.000 1.148 85 T CB -0.399 68.273 68.868 -0.327 0.000 0.863 85 T HN 0.326 nan 8.240 nan 0.000 0.436 86 L N 1.631 122.631 121.223 -0.372 0.000 2.017 86 L HA -0.122 4.076 4.340 -0.238 0.000 0.208 86 L C 2.748 179.441 176.870 -0.295 0.000 1.073 86 L CA 2.501 57.136 54.840 -0.342 0.000 0.745 86 L CB -1.344 40.483 42.059 -0.387 0.000 0.894 86 L HN 0.458 nan 8.230 nan 0.000 0.432 87 T N -3.782 110.541 114.554 -0.384 0.000 2.867 87 T HA -0.175 4.033 4.350 -0.238 0.000 0.268 87 T C 1.885 176.512 174.700 -0.121 0.000 1.057 87 T CA 1.353 63.310 62.100 -0.238 0.000 1.136 87 T CB -0.379 68.397 68.868 -0.152 0.000 0.874 87 T HN 0.217 nan 8.240 nan 0.000 0.466 88 M N 0.549 120.086 119.600 -0.105 0.000 2.099 88 M HA 0.176 4.513 4.480 -0.238 0.000 0.262 88 M C 2.304 178.558 176.300 -0.077 0.000 1.067 88 M CA 0.941 56.172 55.300 -0.115 0.000 1.124 88 M CB -1.436 31.123 32.600 -0.069 0.000 1.353 88 M HN 0.301 nan 8.290 nan 0.000 0.410 89 L N 0.807 122.024 121.223 -0.010 0.000 2.079 89 L HA -0.215 3.982 4.340 -0.238 0.000 0.210 89 L C 2.374 179.274 176.870 0.049 0.000 1.081 89 L CA 1.900 56.773 54.840 0.056 0.000 0.752 89 L CB -0.751 41.300 42.059 -0.014 0.000 0.896 89 L HN 0.399 nan 8.230 nan 0.000 0.433 90 Q N -1.723 118.065 119.800 -0.019 0.000 2.124 90 Q HA -0.161 4.036 4.340 -0.238 0.000 0.202 90 Q C 2.233 178.232 176.000 -0.001 0.000 0.977 90 Q CA 1.755 57.559 55.803 0.000 0.000 0.850 90 Q CB -0.153 28.559 28.738 -0.043 0.000 0.901 90 Q HN 0.482 nan 8.270 nan 0.000 0.429 91 S N -0.278 115.382 115.700 -0.066 0.000 2.371 91 S HA -0.109 4.219 4.470 -0.238 0.000 0.224 91 S C 1.675 176.228 174.600 -0.077 0.000 1.029 91 S CA 0.630 58.769 58.200 -0.102 0.000 0.978 91 S CB -0.203 62.885 63.200 -0.187 0.000 0.833 91 S HN 0.419 nan 8.310 nan 0.000 0.466 92 H N 1.400 120.453 119.070 -0.030 0.000 2.352 92 H HA -0.057 4.356 4.556 -0.239 0.000 0.299 92 H C 2.415 177.732 175.328 -0.017 0.000 1.097 92 H CA 1.872 57.897 56.048 -0.038 0.000 1.311 92 H CB -0.633 29.082 29.762 -0.078 0.000 1.377 92 H HN 0.550 nan 8.280 nan 0.000 0.504 93 T N -1.845 112.793 114.554 0.140 0.000 3.122 93 T HA 0.462 4.670 4.350 -0.238 0.000 0.250 93 T C 0.871 175.605 174.700 0.057 0.000 1.067 93 T CA 0.116 62.273 62.100 0.094 0.000 0.966 93 T CB -0.134 68.856 68.868 0.203 0.000 1.002 93 T HN 0.335 nan 8.240 nan 0.000 0.542 94 A N 3.075 125.926 122.820 0.052 0.000 2.520 94 A HA 0.517 4.695 4.320 -0.238 0.000 0.245 94 A C -2.366 175.230 177.584 0.020 0.000 1.072 94 A CA -1.198 50.860 52.037 0.036 0.000 0.761 94 A CB -0.201 18.809 19.000 0.017 0.000 1.004 94 A HN 0.311 nan 8.150 nan 0.000 0.499 95 P HA 0.395 nan 4.420 nan 0.000 0.271 95 P C -0.157 177.151 177.300 0.014 0.000 1.216 95 P CA 0.190 63.294 63.100 0.007 0.000 0.776 95 P CB 1.135 32.840 31.700 0.008 0.000 0.881 96 T N 1.337 115.901 114.554 0.016 0.000 2.886 96 T HA 0.240 4.448 4.350 -0.238 0.000 0.330 96 T C 0.441 175.156 174.700 0.025 0.000 1.488 96 T CA -0.562 61.551 62.100 0.022 0.000 1.054 96 T CB 0.686 69.571 68.868 0.028 0.000 1.348 96 T HN 0.167 nan 8.240 nan 0.000 0.489 97 N N 1.307 120.022 118.700 0.026 0.000 2.387 97 N HA 0.113 4.711 4.740 -0.238 0.000 0.176 97 N C 0.224 175.755 175.510 0.034 0.000 1.022 97 N CA 0.404 53.470 53.050 0.027 0.000 0.883 97 N CB 0.078 38.579 38.487 0.023 0.000 1.019 97 N HN 0.554 nan 8.380 nan 0.000 0.435 98 K N 1.428 121.852 120.400 0.039 0.000 2.552 98 K HA -0.090 4.087 4.320 -0.238 0.000 0.276 98 K C 0.984 177.616 176.600 0.055 0.000 0.960 98 K CA 0.651 56.967 56.287 0.047 0.000 0.961 98 K CB 0.675 33.208 32.500 0.054 0.000 0.902 98 K HN 0.098 nan 8.250 nan 0.000 0.515 99 K N 0.646 121.080 120.400 0.057 0.000 2.400 99 K HA 0.022 4.199 4.320 -0.238 0.000 0.194 99 K C 0.039 176.699 176.600 0.101 0.000 1.033 99 K CA 0.225 56.551 56.287 0.066 0.000 1.021 99 K CB 0.087 32.613 32.500 0.042 0.000 0.808 99 K HN 0.250 nan 8.250 nan 0.000 0.505 100 L N 0.652 121.937 121.223 0.104 0.000 2.401 100 L HA 0.380 4.577 4.340 -0.238 0.000 0.266 100 L C -1.669 175.268 176.870 0.111 0.000 0.991 100 L CA -0.557 54.369 54.840 0.144 0.000 0.818 100 L CB 1.911 44.050 42.059 0.133 0.000 1.321 100 L HN -0.233 nan 8.230 nan 0.000 0.413 101 K N 5.059 125.526 120.400 0.112 0.000 2.471 101 K HA 0.680 4.857 4.320 -0.238 0.000 0.252 101 K C -1.800 174.818 176.600 0.030 0.000 0.938 101 K CA -0.459 55.863 56.287 0.058 0.000 0.796 101 K CB 1.287 33.818 32.500 0.051 0.000 1.161 101 K HN 0.664 nan 8.250 nan 0.000 0.425 102 I N 4.887 125.447 120.570 -0.016 0.000 2.436 102 I HA 0.393 4.420 4.170 -0.238 0.000 0.289 102 I C -0.499 175.589 176.117 -0.049 0.000 1.010 102 I CA -0.791 60.472 61.300 -0.061 0.000 1.098 102 I CB 1.973 39.850 38.000 -0.204 0.000 1.266 102 I HN 0.496 nan 8.210 nan 0.000 0.434 103 M N 4.579 124.164 119.600 -0.024 0.000 2.535 103 M HA 0.370 4.707 4.480 -0.238 0.000 0.314 103 M C -0.478 175.826 176.300 0.007 0.000 1.153 103 M CA -0.603 54.680 55.300 -0.029 0.000 0.924 103 M CB 2.633 35.197 32.600 -0.061 0.000 1.710 103 M HN 0.493 nan 8.290 nan 0.000 0.451 104 E N 3.364 123.565 120.200 0.001 0.000 2.130 104 E HA 0.315 4.523 4.350 -0.238 0.000 0.284 104 E C -0.654 175.985 176.600 0.064 0.000 1.018 104 E CA -0.279 56.146 56.400 0.042 0.000 0.817 104 E CB 0.589 30.301 29.700 0.019 0.000 1.078 104 E HN 0.467 nan 8.360 nan 0.000 0.396 105 R N 0.932 121.515 120.500 0.139 0.000 3.967 105 R HA -0.159 4.039 4.340 -0.238 0.000 0.450 105 R C -1.044 175.349 176.300 0.155 0.000 0.241 105 R CA 0.888 57.105 56.100 0.195 0.000 1.421 105 R CB -1.842 28.578 30.300 0.201 0.000 1.115 105 R HN 0.935 nan 8.270 nan 0.000 0.508 106 S N -1.865 113.942 115.700 0.178 0.000 2.636 106 S HA 0.447 4.774 4.470 -0.238 0.000 0.266 106 S C 0.710 175.342 174.600 0.055 0.000 1.147 106 S CA -0.372 57.934 58.200 0.176 0.000 0.815 106 S CB 1.171 64.610 63.200 0.398 0.000 1.119 106 S HN 0.726 nan 8.310 nan 0.000 0.470 107 I N 0.255 120.812 120.570 -0.022 0.000 2.493 107 I HA -0.022 4.005 4.170 -0.238 0.000 0.254 107 I C 1.409 177.175 176.117 -0.585 0.000 1.160 107 I CA 1.235 62.345 61.300 -0.316 0.000 1.445 107 I CB -0.245 37.514 38.000 -0.401 0.000 1.086 107 I HN 0.685 nan 8.210 nan 0.000 0.433 108 F N 0.739 120.521 119.950 -0.279 0.000 2.146 108 F HA -0.194 4.191 4.527 -0.237 0.000 0.298 108 F C 2.854 178.119 175.800 -0.891 0.000 1.096 108 F CA 1.252 58.840 58.000 -0.687 0.000 1.275 108 F CB -0.714 38.090 39.000 -0.328 0.000 1.008 108 F HN 0.151 nan 8.300 nan 0.000 0.480 109 S N 0.338 115.867 115.700 -0.285 0.000 2.428 109 S HA -0.024 4.304 4.470 -0.238 0.000 0.230 109 S C 2.132 176.720 174.600 -0.022 0.000 1.014 109 S CA 0.534 58.614 58.200 -0.199 0.000 0.957 109 S CB -0.752 62.637 63.200 0.316 0.000 0.784 109 S HN 0.269 nan 8.310 nan 0.000 0.499 110 A N 2.473 125.250 122.820 -0.071 0.000 1.898 110 A HA -0.021 4.156 4.320 -0.238 0.000 0.216 110 A C 2.314 179.826 177.584 -0.121 0.000 1.181 110 A CA 1.440 53.460 52.037 -0.028 0.000 0.620 110 A CB -0.628 18.292 19.000 -0.134 0.000 0.819 110 A HN 0.541 nan 8.150 nan 0.000 0.442 111 R N -1.581 118.616 120.500 -0.505 0.000 2.055 111 R HA -0.074 4.124 4.340 -0.238 0.000 0.228 111 R C 2.019 178.079 176.300 -0.401 0.000 1.143 111 R CA 1.602 57.268 56.100 -0.723 0.000 0.945 111 R CB -0.470 28.922 30.300 -1.513 0.000 0.841 111 R HN 0.634 nan 8.270 nan 0.000 0.429 112 Y N -0.623 119.404 120.300 -0.455 0.000 2.352 112 Y HA -0.209 4.198 4.550 -0.237 0.000 0.292 112 Y C 2.371 178.054 175.900 -0.362 0.000 1.136 112 Y CA 0.345 58.167 58.100 -0.462 0.000 1.227 112 Y CB 0.168 38.125 38.460 -0.840 0.000 0.991 112 Y HN 0.237 nan 8.280 nan 0.000 0.545 113 C N -1.919 117.246 119.300 -0.225 0.000 2.426 113 C HA 0.089 4.407 4.460 -0.238 0.000 0.318 113 C C 2.269 177.077 174.990 -0.303 0.000 1.451 113 C CA -0.266 58.557 59.018 -0.325 0.000 2.090 113 C CB -1.090 26.299 27.740 -0.586 0.000 2.151 113 C HN 0.358 nan 8.230 nan 0.000 0.608 114 F N 1.484 121.412 119.950 -0.037 0.000 2.128 114 F HA -0.070 4.312 4.527 -0.242 0.000 0.295 114 F C 2.443 178.286 175.800 0.070 0.000 1.100 114 F CA 1.354 59.378 58.000 0.041 0.000 1.260 114 F CB -1.059 37.983 39.000 0.069 0.000 1.009 114 F HN -0.060 nan 8.300 nan 0.000 0.476 115 V N 0.006 120.059 119.914 0.231 0.000 2.343 115 V HA -0.269 3.708 4.120 -0.238 0.000 0.247 115 V C 2.392 178.614 176.094 0.212 0.000 1.051 115 V CA 2.132 64.572 62.300 0.233 0.000 1.036 115 V CB -0.526 31.448 31.823 0.251 0.000 0.654 115 V HN 0.240 nan 8.190 nan 0.000 0.451 116 E N 1.143 121.427 120.200 0.140 0.000 2.058 116 E HA -0.249 3.958 4.350 -0.238 0.000 0.194 116 E C 1.951 178.560 176.600 0.015 0.000 0.997 116 E CA 1.997 58.441 56.400 0.074 0.000 0.801 116 E CB -0.572 29.149 29.700 0.035 0.000 0.746 116 E HN 0.606 nan 8.360 nan 0.000 0.450 117 N N -0.702 118.003 118.700 0.009 0.000 2.166 117 N HA -0.093 4.505 4.740 -0.238 0.000 0.186 117 N C 1.696 177.261 175.510 0.091 0.000 1.019 117 N CA 1.562 54.621 53.050 0.015 0.000 0.856 117 N CB -0.104 38.350 38.487 -0.054 0.000 0.993 117 N HN 0.235 nan 8.380 nan 0.000 0.426 118 M N -0.535 119.151 119.600 0.142 0.000 2.296 118 M HA -0.055 4.282 4.480 -0.238 0.000 0.265 118 M C 2.183 178.539 176.300 0.093 0.000 1.064 118 M CA 0.811 56.209 55.300 0.163 0.000 1.109 118 M CB -0.050 32.673 32.600 0.204 0.000 1.396 118 M HN 0.174 nan 8.290 nan 0.000 0.430 119 R N 0.734 121.256 120.500 0.035 0.000 2.062 119 R HA -0.076 4.121 4.340 -0.238 0.000 0.229 119 R C 2.135 178.391 176.300 -0.074 0.000 1.128 119 R CA 1.320 57.370 56.100 -0.084 0.000 0.960 119 R CB 0.010 30.078 30.300 -0.387 0.000 0.855 119 R HN 0.277 nan 8.270 nan 0.000 0.432 120 R N 0.654 121.122 120.500 -0.052 0.000 2.081 120 R HA -0.112 4.086 4.340 -0.238 0.000 0.235 120 R C 1.768 178.077 176.300 0.015 0.000 1.131 120 R CA 1.848 57.932 56.100 -0.027 0.000 0.960 120 R CB -0.476 29.815 30.300 -0.015 0.000 0.856 120 R HN 0.604 nan 8.270 nan 0.000 0.436 121 N N -0.543 118.189 118.700 0.053 0.000 2.383 121 N HA 0.010 4.607 4.740 -0.238 0.000 0.192 121 N C 0.747 176.291 175.510 0.056 0.000 1.141 121 N CA 0.473 53.565 53.050 0.071 0.000 0.851 121 N CB 0.755 39.316 38.487 0.123 0.000 0.976 121 N HN 0.235 nan 8.380 nan 0.000 0.465 122 G N 0.281 109.105 108.800 0.040 0.000 2.179 122 G HA2 -0.349 3.468 3.960 -0.238 0.000 0.260 122 G HA3 -0.349 3.468 3.960 -0.238 0.000 0.260 122 G C 0.950 175.879 174.900 0.048 0.000 0.977 122 G CA 0.461 45.582 45.100 0.035 0.000 0.641 122 G HN 0.397 nan 8.290 nan 0.000 0.533 123 S N -0.507 115.233 115.700 0.067 0.000 2.382 123 S HA 0.104 4.431 4.470 -0.238 0.000 0.228 123 S C 1.102 175.746 174.600 0.074 0.000 1.027 123 S CA 0.861 59.105 58.200 0.074 0.000 0.991 123 S CB -0.011 63.248 63.200 0.098 0.000 0.823 123 S HN 0.503 nan 8.310 nan 0.000 0.469 124 L N 2.608 123.881 121.223 0.084 0.000 2.276 124 L HA 0.315 4.512 4.340 -0.238 0.000 0.286 124 L C 0.045 176.964 176.870 0.082 0.000 1.024 124 L CA -0.617 54.281 54.840 0.097 0.000 0.826 124 L CB 1.044 43.195 42.059 0.154 0.000 1.211 124 L HN 0.093 nan 8.230 nan 0.000 0.422 125 E N 2.278 122.518 120.200 0.065 0.000 2.422 125 E HA -0.102 4.105 4.350 -0.238 0.000 0.260 125 E C 0.568 177.222 176.600 0.090 0.000 1.108 125 E CA -0.011 56.422 56.400 0.055 0.000 0.943 125 E CB 0.927 30.648 29.700 0.036 0.000 0.961 125 E HN 0.559 nan 8.360 nan 0.000 0.443 126 Q N 1.640 121.487 119.800 0.079 0.000 2.152 126 Q HA -0.174 4.024 4.340 -0.238 0.000 0.206 126 Q C 1.829 177.916 176.000 0.146 0.000 0.985 126 Q CA 1.970 57.848 55.803 0.125 0.000 0.863 126 Q CB -0.364 28.426 28.738 0.087 0.000 0.904 126 Q HN 0.769 nan 8.270 nan 0.000 0.422 127 G N 0.322 109.172 108.800 0.084 0.000 2.432 127 G HA2 -0.241 3.576 3.960 -0.238 0.000 0.219 127 G HA3 -0.241 3.576 3.960 -0.238 0.000 0.219 127 G C 1.274 176.209 174.900 0.059 0.000 1.135 127 G CA 0.885 46.020 45.100 0.058 0.000 0.767 127 G HN 0.310 nan 8.290 nan 0.000 0.550 128 M N -1.101 118.545 119.600 0.076 0.000 2.156 128 M HA 0.080 4.418 4.480 -0.238 0.000 0.264 128 M C 2.314 178.676 176.300 0.103 0.000 1.067 128 M CA 0.959 56.301 55.300 0.070 0.000 1.131 128 M CB -0.322 32.318 32.600 0.067 0.000 1.368 128 M HN 0.284 nan 8.290 nan 0.000 0.416 129 Y N 1.843 122.168 120.300 0.041 0.000 2.128 129 Y HA -0.269 4.134 4.550 -0.244 0.000 0.284 129 Y C 2.097 178.036 175.900 0.065 0.000 1.154 129 Y CA 1.752 59.888 58.100 0.060 0.000 1.149 129 Y CB -0.496 37.998 38.460 0.057 0.000 0.976 129 Y HN 0.260 nan 8.280 nan 0.000 0.505 130 N N -0.555 118.114 118.700 -0.052 0.000 2.120 130 N HA -0.160 4.438 4.740 -0.238 0.000 0.188 130 N C 1.795 177.232 175.510 -0.122 0.000 1.024 130 N CA 1.988 54.960 53.050 -0.131 0.000 0.852 130 N CB -0.830 37.657 38.487 -0.000 0.000 1.003 130 N HN 0.395 nan 8.380 nan 0.000 0.424 131 T N 2.342 116.865 114.554 -0.051 0.000 2.684 131 T HA -0.027 4.181 4.350 -0.238 0.000 0.267 131 T C 2.205 176.919 174.700 0.023 0.000 1.036 131 T CA 0.744 62.838 62.100 -0.010 0.000 1.148 131 T CB -0.304 68.586 68.868 0.037 0.000 0.863 131 T HN 0.128 nan 8.240 nan 0.000 0.436 132 L N 0.736 121.938 121.223 -0.035 0.000 2.012 132 L HA -0.105 4.093 4.340 -0.238 0.000 0.210 132 L C 2.955 179.739 176.870 -0.142 0.000 1.073 132 L CA 1.217 55.988 54.840 -0.114 0.000 0.748 132 L CB -0.525 41.483 42.059 -0.086 0.000 0.891 132 L HN 0.162 nan 8.230 nan 0.000 0.431 133 E N 0.016 120.126 120.200 -0.151 0.000 2.077 133 E HA -0.201 4.007 4.350 -0.238 0.000 0.193 133 E C 2.141 178.739 176.600 -0.003 0.000 0.989 133 E CA 0.999 57.361 56.400 -0.064 0.000 0.800 133 E CB -0.105 29.395 29.700 -0.332 0.000 0.746 133 E HN 0.439 nan 8.360 nan 0.000 0.452 134 E N -0.480 119.679 120.200 -0.069 0.000 2.153 134 E HA -0.171 4.036 4.350 -0.238 0.000 0.194 134 E C 1.958 178.508 176.600 -0.083 0.000 0.988 134 E CA 0.530 56.877 56.400 -0.089 0.000 0.811 134 E CB -0.377 29.223 29.700 -0.167 0.000 0.746 134 E HN 0.405 nan 8.360 nan 0.000 0.466 135 W N 0.301 121.515 121.300 -0.144 0.000 2.379 135 W HA -0.151 4.365 4.660 -0.239 0.000 0.307 135 W C 2.164 178.628 176.519 -0.093 0.000 1.200 135 W CA 0.956 58.211 57.345 -0.151 0.000 1.297 135 W CB -0.632 28.634 29.460 -0.322 0.000 1.140 135 W HN 0.147 nan 8.180 nan 0.000 0.507 136 Y N 0.426 120.839 120.300 0.188 0.000 2.165 136 Y HA -0.300 4.107 4.550 -0.238 0.000 0.286 136 Y C 2.328 178.264 175.900 0.061 0.000 1.155 136 Y CA 1.529 59.668 58.100 0.066 0.000 1.164 136 Y CB -0.470 37.970 38.460 -0.034 0.000 0.978 136 Y HN -0.122 nan 8.280 nan 0.000 0.513 137 K N -0.570 119.953 120.400 0.204 0.000 2.026 137 K HA -0.207 3.971 4.320 -0.238 0.000 0.208 137 K C 1.875 178.551 176.600 0.127 0.000 1.048 137 K CA 1.742 58.109 56.287 0.132 0.000 0.929 137 K CB -0.500 32.052 32.500 0.086 0.000 0.713 137 K HN 0.202 nan 8.250 nan 0.000 0.439 138 F N 1.832 121.769 119.950 -0.021 0.000 2.216 138 F HA -0.128 4.257 4.527 -0.238 0.000 0.300 138 F C 1.763 177.581 175.800 0.030 0.000 1.085 138 F CA 1.145 59.116 58.000 -0.048 0.000 1.326 138 F CB -0.066 38.824 39.000 -0.184 0.000 1.027 138 F HN -0.076 nan 8.300 nan 0.000 0.497 139 I N 0.160 120.775 120.570 0.074 0.000 2.315 139 I HA -0.247 3.781 4.170 -0.238 0.000 0.248 139 I C 2.148 178.229 176.117 -0.061 0.000 1.117 139 I CA 1.364 62.662 61.300 -0.002 0.000 1.404 139 I CB -0.522 37.560 38.000 0.136 0.000 1.071 139 I HN 0.163 nan 8.210 nan 0.000 0.419 140 E N 0.769 120.968 120.200 -0.002 0.000 2.153 140 E HA -0.244 3.963 4.350 -0.238 0.000 0.194 140 E C 1.762 178.340 176.600 -0.037 0.000 0.988 140 E CA 1.242 57.647 56.400 0.009 0.000 0.811 140 E CB -0.067 29.666 29.700 0.055 0.000 0.746 140 E HN 0.612 nan 8.360 nan 0.000 0.466 141 E N -0.018 120.113 120.200 -0.113 0.000 2.340 141 E HA -0.030 4.177 4.350 -0.238 0.000 0.194 141 E C 1.889 178.360 176.600 -0.216 0.000 0.996 141 E CA 0.860 57.177 56.400 -0.138 0.000 0.869 141 E CB 0.377 30.001 29.700 -0.127 0.000 0.835 141 E HN 0.129 nan 8.360 nan 0.000 0.493 142 S N -0.184 115.291 115.700 -0.376 0.000 2.505 142 S HA 0.236 4.563 4.470 -0.238 0.000 0.216 142 S C 0.628 175.156 174.600 -0.120 0.000 1.018 142 S CA -0.358 57.631 58.200 -0.352 0.000 0.911 142 S CB 0.387 63.119 63.200 -0.781 0.000 0.818 142 S HN -0.003 nan 8.310 nan 0.000 0.497 143 I N 1.799 122.328 120.570 -0.068 0.000 2.647 143 I HA 0.366 4.393 4.170 -0.238 0.000 0.295 143 I C -0.921 175.240 176.117 0.075 0.000 1.078 143 I CA -0.950 60.390 61.300 0.066 0.000 1.048 143 I CB 2.022 40.073 38.000 0.085 0.000 1.239 143 I HN 0.165 nan 8.210 nan 0.000 0.421 144 H N 5.430 124.509 119.070 0.015 0.000 2.668 144 H HA 0.465 4.879 4.556 -0.237 0.000 0.303 144 H C -1.263 174.050 175.328 -0.024 0.000 1.074 144 H CA -0.156 55.885 56.048 -0.012 0.000 1.406 144 H CB 1.010 30.756 29.762 -0.026 0.000 1.442 144 H HN 0.210 nan 8.280 nan 0.000 0.482 145 V N 6.327 125.906 119.914 -0.558 0.000 2.304 145 V HA 0.110 4.088 4.120 -0.238 0.000 0.278 145 V C -0.089 175.679 176.094 -0.543 0.000 1.018 145 V CA -0.909 61.086 62.300 -0.509 0.000 0.814 145 V CB 0.776 32.321 31.823 -0.463 0.000 1.021 145 V HN 0.751 nan 8.190 nan 0.000 0.440 146 Q N 3.531 123.042 119.800 -0.483 0.000 2.271 146 Q HA 0.517 4.715 4.340 -0.238 0.000 0.273 146 Q C -0.061 175.887 176.000 -0.088 0.000 1.051 146 Q CA 0.433 56.097 55.803 -0.233 0.000 0.901 146 Q CB 1.000 29.710 28.738 -0.046 0.000 1.174 146 Q HN 0.920 nan 8.270 nan 0.000 0.385 147 A N 4.929 127.700 122.820 -0.082 0.000 2.651 147 A HA 0.341 4.518 4.320 -0.238 0.000 0.290 147 A C -0.567 176.928 177.584 -0.149 0.000 1.185 147 A CA -0.677 51.329 52.037 -0.052 0.000 0.746 147 A CB 0.727 19.746 19.000 0.033 0.000 1.213 147 A HN 0.834 nan 8.150 nan 0.000 0.429 148 D N 0.734 120.952 120.400 -0.304 0.000 2.338 148 D HA 0.160 4.657 4.640 -0.238 0.000 0.224 148 D C 0.109 176.241 176.300 -0.280 0.000 0.967 148 D CA 0.919 54.647 54.000 -0.453 0.000 0.896 148 D CB 0.504 40.535 40.800 -1.282 0.000 1.028 148 D HN 0.449 nan 8.370 nan 0.000 0.493 149 L N 0.418 121.498 121.223 -0.238 0.000 2.434 149 L HA 0.471 4.668 4.340 -0.238 0.000 0.260 149 L C -1.822 175.038 176.870 -0.016 0.000 0.983 149 L CA -0.614 54.201 54.840 -0.043 0.000 0.820 149 L CB 2.589 44.715 42.059 0.111 0.000 1.361 149 L HN -0.203 nan 8.230 nan 0.000 0.410 150 I N 5.363 125.926 120.570 -0.012 0.000 2.418 150 I HA 0.424 4.452 4.170 -0.238 0.000 0.287 150 I C -0.745 175.370 176.117 -0.003 0.000 1.008 150 I CA -0.422 60.869 61.300 -0.015 0.000 1.104 150 I CB 1.797 39.736 38.000 -0.101 0.000 1.264 150 I HN 0.479 nan 8.210 nan 0.000 0.438 151 I N 6.684 127.267 120.570 0.021 0.000 2.297 151 I HA 0.138 4.165 4.170 -0.238 0.000 0.291 151 I C -0.834 175.297 176.117 0.024 0.000 1.033 151 I CA -0.662 60.639 61.300 0.002 0.000 1.253 151 I CB 0.697 38.671 38.000 -0.043 0.000 1.396 151 I HN 0.455 nan 8.210 nan 0.000 0.476 152 Y N 8.104 128.326 120.300 -0.130 0.000 2.454 152 Y HA 0.381 4.789 4.550 -0.238 0.000 0.345 152 Y C -0.422 175.409 175.900 -0.115 0.000 0.970 152 Y CA -1.341 56.687 58.100 -0.121 0.000 1.204 152 Y CB 0.583 38.954 38.460 -0.148 0.000 1.122 152 Y HN 0.380 nan 8.280 nan 0.000 0.514 153 L N 8.090 129.263 121.223 -0.083 0.000 2.404 153 L HA 0.312 4.509 4.340 -0.238 0.000 0.277 153 L C 0.607 177.229 176.870 -0.414 0.000 1.184 153 L CA -0.103 54.590 54.840 -0.244 0.000 1.013 153 L CB -0.121 41.857 42.059 -0.134 0.000 1.318 153 L HN 0.510 nan 8.230 nan 0.000 0.435 154 R N 2.425 122.485 120.500 -0.733 0.000 2.401 154 R HA 0.271 4.468 4.340 -0.238 0.000 0.299 154 R C 0.145 176.295 176.300 -0.250 0.000 1.064 154 R CA 0.186 55.852 56.100 -0.724 0.000 1.000 154 R CB 0.705 30.570 30.300 -0.724 0.000 0.973 154 R HN 0.678 nan 8.270 nan 0.000 0.438 155 T N -0.281 114.217 114.554 -0.094 0.000 2.778 155 T HA 0.457 4.664 4.350 -0.238 0.000 0.293 155 T C -0.475 174.162 174.700 -0.104 0.000 1.144 155 T CA -0.872 61.190 62.100 -0.062 0.000 1.010 155 T CB 1.443 70.287 68.868 -0.042 0.000 1.325 155 T HN 0.493 nan 8.240 nan 0.000 0.515 156 S N -0.086 115.529 115.700 -0.142 0.000 2.565 156 S HA 0.539 4.867 4.470 -0.238 0.000 0.290 156 S C -2.102 172.373 174.600 -0.207 0.000 1.150 156 S CA -1.400 56.646 58.200 -0.256 0.000 1.058 156 S CB 1.197 64.313 63.200 -0.140 0.000 1.032 156 S HN 0.498 nan 8.310 nan 0.000 0.510 157 P HA -0.148 nan 4.420 nan 0.000 0.217 157 P C 0.956 178.262 177.300 0.009 0.000 1.151 157 P CA 1.407 64.451 63.100 -0.095 0.000 0.849 157 P CB 0.051 31.700 31.700 -0.086 0.000 0.787 158 E N -0.927 119.261 120.200 -0.019 0.000 2.051 158 E HA -0.122 4.086 4.350 -0.238 0.000 0.192 158 E C 2.013 178.659 176.600 0.076 0.000 0.991 158 E CA 1.027 57.443 56.400 0.027 0.000 0.799 158 E CB -1.089 28.603 29.700 -0.012 0.000 0.748 158 E HN 0.016 nan 8.360 nan 0.000 0.449 159 V N 1.141 121.072 119.914 0.030 0.000 2.295 159 V HA -0.295 3.682 4.120 -0.238 0.000 0.246 159 V C 2.259 178.387 176.094 0.058 0.000 1.049 159 V CA 1.857 64.179 62.300 0.036 0.000 1.024 159 V CB -0.912 30.914 31.823 0.005 0.000 0.648 159 V HN 0.370 nan 8.190 nan 0.000 0.447 160 A N -0.879 121.974 122.820 0.055 0.000 1.908 160 A HA -0.307 3.871 4.320 -0.238 0.000 0.218 160 A C 2.178 179.820 177.584 0.097 0.000 1.181 160 A CA 2.270 54.348 52.037 0.069 0.000 0.627 160 A CB -0.877 18.165 19.000 0.070 0.000 0.818 160 A HN 0.656 nan 8.150 nan 0.000 0.445 161 Y N 0.943 121.256 120.300 0.022 0.000 2.207 161 Y HA -0.221 4.186 4.550 -0.239 0.000 0.287 161 Y C 2.279 178.192 175.900 0.022 0.000 1.156 161 Y CA 2.230 60.348 58.100 0.030 0.000 1.182 161 Y CB -0.176 38.298 38.460 0.023 0.000 0.979 161 Y HN 0.515 nan 8.280 nan 0.000 0.521 162 E N -0.166 120.116 120.200 0.137 0.000 2.031 162 E HA -0.226 3.982 4.350 -0.238 0.000 0.193 162 E C 2.260 178.846 176.600 -0.024 0.000 0.994 162 E CA 1.394 57.832 56.400 0.062 0.000 0.800 162 E CB -0.239 29.511 29.700 0.083 0.000 0.752 162 E HN 0.485 nan 8.360 nan 0.000 0.447 163 R N 0.535 121.032 120.500 -0.006 0.000 2.096 163 R HA -0.110 4.087 4.340 -0.238 0.000 0.235 163 R C 2.437 178.710 176.300 -0.044 0.000 1.127 163 R CA 1.024 57.116 56.100 -0.013 0.000 0.968 163 R CB -0.364 29.942 30.300 0.011 0.000 0.861 163 R HN 0.214 nan 8.270 nan 0.000 0.440 164 I N 0.433 120.955 120.570 -0.081 0.000 2.099 164 I HA -0.305 3.722 4.170 -0.238 0.000 0.239 164 I C 2.426 178.453 176.117 -0.150 0.000 1.066 164 I CA 1.166 62.401 61.300 -0.108 0.000 1.324 164 I CB -0.239 37.675 38.000 -0.144 0.000 1.037 164 I HN 0.060 nan 8.210 nan 0.000 0.401 165 R N 1.011 121.358 120.500 -0.255 0.000 2.115 165 R HA -0.229 3.968 4.340 -0.238 0.000 0.239 165 R C 2.170 178.405 176.300 -0.108 0.000 1.133 165 R CA 1.658 57.627 56.100 -0.219 0.000 0.935 165 R CB -1.154 29.004 30.300 -0.237 0.000 0.853 165 R HN 0.516 nan 8.270 nan 0.000 0.433 166 Q N -0.485 119.270 119.800 -0.075 0.000 2.152 166 Q HA -0.188 4.009 4.340 -0.238 0.000 0.206 166 Q C 2.224 178.204 176.000 -0.034 0.000 0.985 166 Q CA 1.732 57.512 55.803 -0.039 0.000 0.863 166 Q CB -0.238 28.487 28.738 -0.022 0.000 0.904 166 Q HN 0.312 nan 8.270 nan 0.000 0.422 167 R N 0.324 120.802 120.500 -0.037 0.000 2.090 167 R HA -0.036 4.161 4.340 -0.238 0.000 0.228 167 R C 0.667 176.948 176.300 -0.032 0.000 1.110 167 R CA 0.969 57.053 56.100 -0.026 0.000 0.973 167 R CB -0.094 30.195 30.300 -0.018 0.000 0.869 167 R HN 0.191 nan 8.270 nan 0.000 0.440 168 A N 1.054 123.844 122.820 -0.050 0.000 2.739 168 A HA -0.217 3.961 4.320 -0.238 0.000 0.296 168 A C -0.476 177.083 177.584 -0.043 0.000 1.488 168 A CA 0.978 52.984 52.037 -0.052 0.000 0.746 168 A CB -1.835 17.141 19.000 -0.041 0.000 1.047 168 A HN 0.508 nan 8.150 nan 0.000 0.477 169 R N 0.516 120.993 120.500 -0.039 0.000 2.449 169 R HA 0.263 4.461 4.340 -0.238 0.000 0.296 169 R C 1.877 178.152 176.300 -0.041 0.000 1.047 169 R CA 0.395 56.480 56.100 -0.024 0.000 1.018 169 R CB 0.460 30.760 30.300 0.001 0.000 0.962 169 R HN 0.902 nan 8.270 nan 0.000 0.428 170 S N 2.611 118.291 115.700 -0.033 0.000 2.387 170 S HA -0.242 4.085 4.470 -0.238 0.000 0.230 170 S C 1.233 175.798 174.600 -0.058 0.000 1.035 170 S CA 1.458 59.632 58.200 -0.042 0.000 1.014 170 S CB -0.122 63.059 63.200 -0.030 0.000 0.836 170 S HN 0.635 nan 8.310 nan 0.000 0.466 171 E N 1.599 121.780 120.200 -0.033 0.000 2.153 171 E HA -0.053 4.154 4.350 -0.238 0.000 0.194 171 E C 1.821 178.294 176.600 -0.213 0.000 0.988 171 E CA 1.280 57.667 56.400 -0.022 0.000 0.811 171 E CB -0.246 29.521 29.700 0.112 0.000 0.746 171 E HN 0.736 nan 8.360 nan 0.000 0.466 172 E N -0.008 120.061 120.200 -0.218 0.000 2.465 172 E HA 0.001 4.208 4.350 -0.238 0.000 0.191 172 E C 1.394 177.826 176.600 -0.279 0.000 1.053 172 E CA 0.368 56.552 56.400 -0.359 0.000 0.869 172 E CB 0.222 29.823 29.700 -0.164 0.000 0.977 172 E HN 0.229 nan 8.360 nan 0.000 0.483 173 S N -0.578 115.001 115.700 -0.202 0.000 2.440 173 S HA -0.175 4.152 4.470 -0.238 0.000 0.238 173 S C 1.723 176.245 174.600 -0.129 0.000 1.010 173 S CA 0.734 58.849 58.200 -0.141 0.000 0.972 173 S CB -0.258 62.885 63.200 -0.095 0.000 0.774 173 S HN 0.326 nan 8.310 nan 0.000 0.501 174 C N 1.591 120.783 119.300 -0.179 0.000 2.974 174 C HA 0.467 4.785 4.460 -0.238 0.000 0.282 174 C C 0.648 175.565 174.990 -0.122 0.000 1.292 174 C CA -0.843 58.102 59.018 -0.122 0.000 1.710 174 C CB -1.003 26.672 27.740 -0.109 0.000 2.036 174 C HN 0.406 nan 8.230 nan 0.000 0.629 175 V N 5.201 125.007 119.914 -0.180 0.000 2.425 175 V HA 0.119 4.096 4.120 -0.238 0.000 0.276 175 V C -1.428 174.749 176.094 0.138 0.000 1.017 175 V CA -0.270 61.980 62.300 -0.082 0.000 1.062 175 V CB -0.243 31.547 31.823 -0.056 0.000 0.997 175 V HN 0.389 nan 8.190 nan 0.000 0.476 176 P HA 0.152 nan 4.420 nan 0.000 0.276 176 P C 0.718 178.174 177.300 0.260 0.000 1.244 176 P CA -0.609 62.611 63.100 0.200 0.000 0.801 176 P CB 1.538 33.305 31.700 0.112 0.000 1.006 177 L N 2.415 123.710 121.223 0.121 0.000 2.127 177 L HA -0.173 4.024 4.340 -0.238 0.000 0.211 177 L C 2.265 179.199 176.870 0.106 0.000 1.089 177 L CA 1.949 56.821 54.840 0.054 0.000 0.757 177 L CB -0.895 41.042 42.059 -0.204 0.000 0.899 177 L HN 0.309 nan 8.230 nan 0.000 0.434 178 K N -1.671 118.794 120.400 0.108 0.000 2.057 178 K HA -0.247 3.930 4.320 -0.238 0.000 0.207 178 K C 2.126 178.837 176.600 0.186 0.000 1.049 178 K CA 1.804 58.162 56.287 0.119 0.000 0.931 178 K CB -0.557 32.008 32.500 0.110 0.000 0.714 178 K HN 0.319 nan 8.250 nan 0.000 0.440 179 Y N 1.903 122.262 120.300 0.098 0.000 2.128 179 Y HA -0.194 4.215 4.550 -0.234 0.000 0.284 179 Y C 1.809 177.787 175.900 0.131 0.000 1.154 179 Y CA 1.355 59.529 58.100 0.122 0.000 1.149 179 Y CB -0.297 38.257 38.460 0.157 0.000 0.976 179 Y HN -0.061 nan 8.280 nan 0.000 0.505 180 L N -0.358 120.977 121.223 0.186 0.000 2.141 180 L HA -0.238 3.960 4.340 -0.238 0.000 0.209 180 L C 2.394 179.311 176.870 0.079 0.000 1.094 180 L CA 1.360 56.261 54.840 0.101 0.000 0.763 180 L CB -0.547 41.621 42.059 0.182 0.000 0.908 180 L HN 0.297 nan 8.230 nan 0.000 0.437 181 Q N -0.080 119.772 119.800 0.088 0.000 2.079 181 Q HA -0.194 4.004 4.340 -0.238 0.000 0.200 181 Q C 2.049 178.111 176.000 0.103 0.000 0.974 181 Q CA 1.349 57.211 55.803 0.098 0.000 0.840 181 Q CB -0.060 28.721 28.738 0.072 0.000 0.898 181 Q HN 0.556 nan 8.270 nan 0.000 0.430 182 E N 0.856 121.083 120.200 0.046 0.000 2.051 182 E HA -0.170 4.037 4.350 -0.238 0.000 0.192 182 E C 2.062 178.639 176.600 -0.038 0.000 0.991 182 E CA 0.904 57.307 56.400 0.006 0.000 0.799 182 E CB -0.117 29.580 29.700 -0.006 0.000 0.748 182 E HN 0.287 nan 8.360 nan 0.000 0.449 183 L N 0.322 121.477 121.223 -0.113 0.000 2.083 183 L HA -0.206 3.991 4.340 -0.238 0.000 0.209 183 L C 2.640 179.595 176.870 0.141 0.000 1.083 183 L CA 1.305 56.078 54.840 -0.112 0.000 0.752 183 L CB -0.498 41.411 42.059 -0.251 0.000 0.899 183 L HN 0.226 nan 8.230 nan 0.000 0.433 184 H N 0.398 119.494 119.070 0.045 0.000 2.267 184 H HA -0.188 4.225 4.556 -0.239 0.000 0.297 184 H C 2.192 177.585 175.328 0.107 0.000 1.080 184 H CA 1.910 58.010 56.048 0.086 0.000 1.278 184 H CB 0.118 29.910 29.762 0.050 0.000 1.365 184 H HN 0.139 nan 8.280 nan 0.000 0.489 185 E N 0.505 120.703 120.200 -0.003 0.000 2.097 185 E HA -0.173 4.034 4.350 -0.238 0.000 0.196 185 E C 2.661 179.213 176.600 -0.080 0.000 1.000 185 E CA 1.143 57.503 56.400 -0.068 0.000 0.804 185 E CB -0.525 29.189 29.700 0.023 0.000 0.740 185 E HN 0.530 nan 8.360 nan 0.000 0.454 186 L N -0.053 121.145 121.223 -0.042 0.000 2.083 186 L HA -0.208 3.989 4.340 -0.238 0.000 0.209 186 L C 2.398 179.228 176.870 -0.068 0.000 1.083 186 L CA 1.241 56.040 54.840 -0.069 0.000 0.752 186 L CB -0.370 41.616 42.059 -0.123 0.000 0.899 186 L HN 0.182 nan 8.230 nan 0.000 0.433 187 H N -0.844 118.171 119.070 -0.092 0.000 2.395 187 H HA -0.107 4.306 4.556 -0.239 0.000 0.299 187 H C 2.273 177.411 175.328 -0.317 0.000 1.070 187 H CA 1.067 57.045 56.048 -0.117 0.000 1.356 187 H CB 0.189 29.874 29.762 -0.127 0.000 1.401 187 H HN 0.186 nan 8.280 nan 0.000 0.524 188 E N 0.674 120.747 120.200 -0.212 0.000 2.038 188 E HA -0.162 4.046 4.350 -0.238 0.000 0.195 188 E C 1.737 178.084 176.600 -0.421 0.000 1.000 188 E CA 1.195 57.383 56.400 -0.354 0.000 0.803 188 E CB -0.251 29.196 29.700 -0.423 0.000 0.750 188 E HN 0.560 nan 8.360 nan 0.000 0.448 189 D N -0.206 120.048 120.400 -0.244 0.000 2.158 189 D HA -0.179 4.318 4.640 -0.238 0.000 0.197 189 D C 1.724 178.009 176.300 -0.025 0.000 0.995 189 D CA 0.945 54.891 54.000 -0.090 0.000 0.846 189 D CB -0.404 40.395 40.800 -0.002 0.000 0.941 189 D HN 0.293 nan 8.370 nan 0.000 0.456 190 W N 1.205 122.356 121.300 -0.250 0.000 2.480 190 W HA 0.075 4.595 4.660 -0.234 0.000 0.299 190 W C 1.843 178.218 176.519 -0.241 0.000 1.187 190 W CA 0.651 57.842 57.345 -0.256 0.000 1.347 190 W CB -0.574 28.736 29.460 -0.251 0.000 1.121 190 W HN -0.129 nan 8.180 nan 0.000 0.533 191 L N -0.043 120.805 121.223 -0.625 0.000 2.375 191 L HA 0.026 4.224 4.340 -0.238 0.000 0.215 191 L C 2.102 178.741 176.870 -0.386 0.000 1.108 191 L CA 0.594 54.955 54.840 -0.799 0.000 0.830 191 L CB -0.269 41.108 42.059 -1.136 0.000 0.959 191 L HN 0.010 nan 8.230 nan 0.000 0.457 192 I N -1.533 118.869 120.570 -0.280 0.000 3.196 192 I HA -0.085 3.942 4.170 -0.238 0.000 0.248 192 I C 2.142 178.254 176.117 -0.009 0.000 1.105 192 I CA 0.361 61.583 61.300 -0.130 0.000 1.482 192 I CB -0.107 37.800 38.000 -0.155 0.000 1.400 192 I HN 0.133 nan 8.210 nan 0.000 0.464 193 H N 1.175 120.214 119.070 -0.053 0.000 2.495 193 H HA 0.036 4.449 4.556 -0.238 0.000 0.287 193 H C -0.076 175.222 175.328 -0.050 0.000 1.033 193 H CA 0.032 56.056 56.048 -0.040 0.000 1.307 193 H CB 0.136 29.880 29.762 -0.030 0.000 1.401 193 H HN 0.271 nan 8.280 nan 0.000 0.555 194 Q N 0.214 120.033 119.800 0.032 0.000 2.455 194 Q HA -0.194 4.004 4.340 -0.238 0.000 0.343 194 Q C -0.099 175.903 176.000 0.002 0.000 1.458 194 Q CA 0.135 55.933 55.803 -0.008 0.000 0.923 194 Q CB -0.868 27.852 28.738 -0.031 0.000 1.149 194 Q HN 0.566 nan 8.270 nan 0.000 0.357 195 R N 0.551 121.050 120.500 -0.000 0.000 2.507 195 R HA 0.199 4.396 4.340 -0.238 0.000 0.298 195 R C -0.126 176.105 176.300 -0.116 0.000 0.999 195 R CA -0.146 55.934 56.100 -0.034 0.000 1.082 195 R CB 0.664 30.959 30.300 -0.008 0.000 1.246 195 R HN 0.107 nan 8.270 nan 0.000 0.553 196 R N 0.311 120.712 120.500 -0.164 0.000 2.651 196 R HA 0.323 4.521 4.340 -0.238 0.000 0.278 196 R C -2.916 173.204 176.300 -0.301 0.000 1.010 196 R CA -2.781 53.063 56.100 -0.427 0.000 0.896 196 R CB 1.028 30.741 30.300 -0.979 0.000 1.211 196 R HN -0.179 nan 8.270 nan 0.000 0.456 197 P HA 0.025 nan 4.420 nan 0.000 0.260 197 P C -0.375 176.902 177.300 -0.040 0.000 1.207 197 P CA 0.273 63.315 63.100 -0.096 0.000 0.780 197 P CB 0.303 31.990 31.700 -0.022 0.000 0.789 198 Q N 0.884 120.665 119.800 -0.033 0.000 2.354 198 Q HA 0.107 4.305 4.340 -0.238 0.000 0.276 198 Q C -0.534 175.413 176.000 -0.090 0.000 0.774 198 Q CA -0.473 55.291 55.803 -0.064 0.000 1.046 198 Q CB -0.948 27.895 28.738 0.174 0.000 1.381 198 Q HN 0.192 nan 8.270 nan 0.000 0.378 199 S N -0.445 115.211 115.700 -0.074 0.000 2.965 199 S HA 0.265 4.592 4.470 -0.238 0.000 0.322 199 S C 0.271 174.832 174.600 -0.065 0.000 1.010 199 S CA 0.017 58.182 58.200 -0.058 0.000 1.797 199 S CB -0.642 62.536 63.200 -0.038 0.000 1.410 199 S HN 0.654 nan 8.310 nan 0.000 0.640 200 C N 2.562 121.819 119.300 -0.071 0.000 3.249 200 C HA 0.467 4.784 4.460 -0.238 0.000 0.350 200 C C -1.478 173.476 174.990 -0.060 0.000 1.431 200 C CA -0.985 57.995 59.018 -0.064 0.000 1.209 200 C CB 1.084 28.772 27.740 -0.088 0.000 1.546 200 C HN 0.786 nan 8.230 nan 0.000 0.450 201 K N 1.875 122.253 120.400 -0.037 0.000 2.276 201 K HA 0.567 4.745 4.320 -0.238 0.000 0.283 201 K C -0.824 175.753 176.600 -0.039 0.000 1.044 201 K CA -0.107 56.169 56.287 -0.019 0.000 0.944 201 K CB 0.766 33.283 32.500 0.029 0.000 1.012 201 K HN 0.468 nan 8.250 nan 0.000 0.472 202 V N 3.784 123.668 119.914 -0.049 0.000 2.495 202 V HA 0.296 4.274 4.120 -0.238 0.000 0.298 202 V C -0.708 175.380 176.094 -0.010 0.000 1.031 202 V CA -1.105 61.159 62.300 -0.060 0.000 0.871 202 V CB 1.704 33.449 31.823 -0.131 0.000 0.988 202 V HN 0.569 nan 8.190 nan 0.000 0.432 203 L N 6.725 127.956 121.223 0.013 0.000 2.294 203 L HA 0.640 4.838 4.340 -0.238 0.000 0.283 203 L C -0.398 176.484 176.870 0.020 0.000 1.015 203 L CA 0.048 54.904 54.840 0.027 0.000 0.831 203 L CB 1.543 43.632 42.059 0.050 0.000 1.217 203 L HN 0.450 nan 8.230 nan 0.000 0.420 204 V N 6.252 126.172 119.914 0.010 0.000 2.498 204 V HA 0.419 4.396 4.120 -0.238 0.000 0.279 204 V C -0.163 175.884 176.094 -0.079 0.000 1.048 204 V CA -0.394 61.884 62.300 -0.037 0.000 0.967 204 V CB 1.230 33.036 31.823 -0.028 0.000 0.988 204 V HN 0.540 nan 8.190 nan 0.000 0.473 205 L N 3.727 124.859 121.223 -0.152 0.000 2.385 205 L HA 0.457 4.654 4.340 -0.238 0.000 0.273 205 L C 0.005 176.782 176.870 -0.155 0.000 0.990 205 L CA -0.180 54.590 54.840 -0.117 0.000 0.821 205 L CB 1.778 43.770 42.059 -0.113 0.000 1.279 205 L HN 0.602 nan 8.230 nan 0.000 0.412 206 D N 2.888 123.233 120.400 -0.092 0.000 2.359 206 D HA 0.180 4.677 4.640 -0.238 0.000 0.250 206 D C 0.273 176.536 176.300 -0.063 0.000 1.264 206 D CA 0.095 54.043 54.000 -0.085 0.000 0.911 206 D CB 1.379 42.152 40.800 -0.045 0.000 1.056 206 D HN 0.656 nan 8.370 nan 0.000 0.499 207 A N 3.944 126.710 122.820 -0.089 0.000 2.476 207 A HA 0.046 4.223 4.320 -0.238 0.000 0.263 207 A C 0.687 178.258 177.584 -0.022 0.000 1.342 207 A CA -0.277 51.731 52.037 -0.048 0.000 0.926 207 A CB 0.160 19.117 19.000 -0.071 0.000 1.019 207 A HN 0.434 nan 8.150 nan 0.000 0.515 208 D N 0.623 121.010 120.400 -0.022 0.000 2.690 208 D HA 0.227 4.724 4.640 -0.238 0.000 0.236 208 D C -0.014 176.289 176.300 0.006 0.000 1.218 208 D CA 0.059 54.053 54.000 -0.010 0.000 0.829 208 D CB -0.127 40.663 40.800 -0.017 0.000 1.009 208 D HN 0.409 nan 8.370 nan 0.000 0.482 209 L N -0.433 120.801 121.223 0.018 0.000 3.573 209 L HA -0.341 3.856 4.340 -0.238 0.000 0.578 209 L C 0.244 177.129 176.870 0.026 0.000 1.299 209 L CA 0.565 55.424 54.840 0.031 0.000 0.914 209 L CB -2.376 39.700 42.059 0.028 0.000 1.563 209 L HN 0.458 nan 8.230 nan 0.000 0.860 210 N N 0.000 118.716 118.700 0.027 0.000 1.763 210 N HA 0.000 4.597 4.740 -0.238 0.000 0.220 210 N CA 0.000 nan 53.050 nan 0.000 0.885 210 N CB 0.000 nan 38.487 nan 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667