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 2c1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFTVGNGQN QHKGVNDGFS YEIWLDNTGG NGSMTLGSGA TFKAEWNAAV DATA SEQUENCE NRGNFLARRG LDFGSQKKAT DYDYIGLDYA ATYKQTASAS GNSRLCVYGW DATA SEQUENCE FQNRGLNGVP LVEYYIIEDW VDWVPDAQGK MVTIDGAQYK IFQMDHTGPT DATA SEQUENCE INGGSETFKQ YFSVRQQKRT SGHITVSDHF KEWAKQGWGI GNLYEVALNA DATA SEQUENCE EGWQSSGVAD VTLLDVYTT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.055 176.300 -0.409 0.000 1.140 1 M CA 0.000 55.110 55.300 -0.317 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.131 0.000 1.302 2 K N 1.479 121.543 120.400 -0.561 0.000 2.292 2 K HA 0.754 5.075 4.320 0.000 0.000 0.257 2 K C -2.007 174.163 176.600 -0.717 0.000 0.940 2 K CA -0.393 55.630 56.287 -0.440 0.000 0.811 2 K CB 1.824 34.201 32.500 -0.205 0.000 1.120 2 K HN 0.126 nan 8.250 nan 0.000 0.428 3 F N 1.102 120.991 119.950 -0.102 0.000 2.540 3 F HA 0.363 4.890 4.527 0.001 0.000 0.317 3 F C 0.001 175.787 175.800 -0.023 0.000 1.104 3 F CA -0.636 57.243 58.000 -0.203 0.000 0.913 3 F CB 2.518 41.342 39.000 -0.293 0.000 1.170 3 F HN 0.288 nan 8.300 nan 0.000 0.450 4 T N 3.033 117.698 114.554 0.183 0.000 2.856 4 T HA 0.691 5.041 4.350 0.000 0.000 0.283 4 T C -0.829 174.091 174.700 0.367 0.000 1.008 4 T CA -0.696 61.551 62.100 0.246 0.000 0.997 4 T CB 1.718 70.676 68.868 0.149 0.000 0.992 4 T HN 0.500 nan 8.240 nan 0.000 0.454 5 V N -0.405 119.689 119.914 0.299 0.000 2.823 5 V HA 0.989 5.109 4.120 0.000 0.000 0.312 5 V C 0.757 176.934 176.094 0.138 0.000 1.072 5 V CA -0.033 62.400 62.300 0.222 0.000 0.937 5 V CB 1.021 32.969 31.823 0.208 0.000 1.013 5 V HN 1.144 nan 8.190 nan 0.000 0.430 6 G N 2.673 111.515 108.800 0.070 0.000 2.201 6 G HA2 -0.190 3.770 3.960 0.000 0.000 0.212 6 G HA3 -0.190 3.770 3.960 0.000 0.000 0.212 6 G C 0.036 174.955 174.900 0.031 0.000 0.994 6 G CA 0.112 45.233 45.100 0.035 0.000 0.644 6 G HN 1.638 nan 8.290 nan 0.000 0.508 7 N N 0.149 118.880 118.700 0.051 0.000 2.791 7 N HA 0.516 5.256 4.740 0.000 0.000 0.265 7 N C 0.957 176.497 175.510 0.050 0.000 1.580 7 N CA 0.282 53.357 53.050 0.042 0.000 0.809 7 N CB 0.673 39.184 38.487 0.041 0.000 1.178 7 N HN 1.507 nan 8.380 nan 0.000 0.499 8 G N 0.824 109.645 108.800 0.035 0.000 2.905 8 G HA2 -0.212 3.748 3.960 0.000 0.000 0.199 8 G HA3 -0.212 3.748 3.960 0.000 0.000 0.199 8 G C -0.751 174.164 174.900 0.025 0.000 1.370 8 G CA -0.410 44.712 45.100 0.036 0.000 0.966 8 G HN 0.443 nan 8.290 nan 0.000 0.522 9 Q N 0.960 120.784 119.800 0.040 0.000 2.312 9 Q HA 0.615 4.955 4.340 0.000 0.000 0.263 9 Q C -0.280 175.685 176.000 -0.058 0.000 0.995 9 Q CA -0.760 55.028 55.803 -0.025 0.000 0.853 9 Q CB 1.588 30.308 28.738 -0.032 0.000 1.300 9 Q HN 0.376 nan 8.270 nan 0.000 0.448 10 N N 0.789 119.415 118.700 -0.123 0.000 2.184 10 N HA 0.053 4.793 4.740 0.000 0.000 0.206 10 N C -0.545 174.850 175.510 -0.192 0.000 1.151 10 N CA 0.215 53.169 53.050 -0.161 0.000 0.878 10 N CB 1.141 39.500 38.487 -0.214 0.000 1.014 10 N HN 0.479 nan 8.380 nan 0.000 0.512 11 Q N 0.170 119.835 119.800 -0.225 0.000 2.353 11 Q HA 0.243 4.584 4.340 0.000 0.000 0.275 11 Q C -1.797 173.929 176.000 -0.456 0.000 1.029 11 Q CA -0.409 55.302 55.803 -0.153 0.000 0.848 11 Q CB 1.870 30.643 28.738 0.058 0.000 1.390 11 Q HN 0.229 nan 8.270 nan 0.000 0.401 12 H N 2.104 121.194 119.070 0.033 0.000 2.856 12 H HA 0.444 5.000 4.556 0.000 0.000 0.355 12 H C -1.011 174.243 175.328 -0.124 0.000 1.079 12 H CA -0.649 55.370 56.048 -0.049 0.000 1.240 12 H CB 2.194 31.889 29.762 -0.113 0.000 1.701 12 H HN 0.626 nan 8.280 nan 0.000 0.527 13 K N 1.336 121.652 120.400 -0.141 0.000 2.498 13 K HA 0.754 5.074 4.320 0.000 0.000 0.254 13 K C -0.947 175.240 176.600 -0.688 0.000 0.933 13 K CA -0.829 55.202 56.287 -0.427 0.000 0.806 13 K CB 2.921 35.263 32.500 -0.263 0.000 1.301 13 K HN 0.729 nan 8.250 nan 0.000 0.432 14 G N 0.559 108.563 108.800 -1.326 0.000 2.500 14 G HA2 0.528 4.488 3.960 0.000 0.000 0.299 14 G HA3 0.528 4.488 3.960 0.000 0.000 0.299 14 G C -1.479 172.945 174.900 -0.794 0.000 1.242 14 G CA -0.223 44.315 45.100 -0.938 0.000 0.859 14 G HN 1.016 nan 8.290 nan 0.000 0.481 15 V N -1.854 117.920 119.914 -0.233 0.000 2.925 15 V HA 0.894 5.014 4.120 0.000 0.000 0.311 15 V C -0.847 175.399 176.094 0.252 0.000 1.104 15 V CA -1.020 61.296 62.300 0.026 0.000 0.954 15 V CB 1.915 33.725 31.823 -0.022 0.000 1.022 15 V HN 1.001 nan 8.190 nan 0.000 0.427 16 N N 1.441 120.308 118.700 0.278 0.000 2.431 16 N HA 0.247 4.987 4.740 0.000 0.000 0.275 16 N C -1.175 174.474 175.510 0.233 0.000 1.091 16 N CA -0.175 53.022 53.050 0.244 0.000 0.922 16 N CB 2.205 40.851 38.487 0.265 0.000 1.666 16 N HN 0.925 nan 8.380 nan 0.000 0.484 17 D N 2.209 122.713 120.400 0.173 0.000 2.811 17 D HA -0.172 4.468 4.640 0.000 0.000 0.231 17 D C 0.920 177.299 176.300 0.132 0.000 1.157 17 D CA 2.011 56.119 54.000 0.179 0.000 0.716 17 D CB -1.339 39.608 40.800 0.245 0.000 1.077 17 D HN 1.042 nan 8.370 nan 0.000 0.428 18 G N -1.763 107.037 108.800 0.000 0.000 2.179 18 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 18 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 18 G C 0.106 174.746 174.900 -0.434 0.000 0.977 18 G CA 0.195 45.151 45.100 -0.239 0.000 0.641 18 G HN 0.399 nan 8.290 nan 0.000 0.533 19 F N 1.814 121.792 119.950 0.047 0.000 2.495 19 F HA 0.642 5.169 4.527 0.000 0.000 0.327 19 F C 1.007 176.837 175.800 0.050 0.000 1.103 19 F CA -0.424 57.605 58.000 0.049 0.000 0.949 19 F CB 1.926 40.980 39.000 0.089 0.000 1.142 19 F HN 0.254 nan 8.300 nan 0.000 0.457 20 S N 2.465 118.264 115.700 0.166 0.000 2.584 20 S HA 0.410 4.880 4.470 0.000 0.000 0.270 20 S C -0.959 173.700 174.600 0.098 0.000 1.346 20 S CA -0.366 57.853 58.200 0.031 0.000 1.018 20 S CB 0.369 63.546 63.200 -0.037 0.000 0.899 20 S HN 0.606 nan 8.310 nan 0.000 0.542 21 Y N -1.552 118.714 120.300 -0.057 0.000 2.512 21 Y HA 0.831 5.382 4.550 0.000 0.000 0.348 21 Y C -0.716 175.091 175.900 -0.156 0.000 0.990 21 Y CA -1.166 56.851 58.100 -0.138 0.000 1.033 21 Y CB 1.427 39.813 38.460 -0.122 0.000 1.259 21 Y HN 0.889 nan 8.280 nan 0.000 0.461 22 E N 3.536 123.709 120.200 -0.046 0.000 2.335 22 E HA 0.619 4.970 4.350 0.000 0.000 0.280 22 E C -2.283 174.294 176.600 -0.038 0.000 0.918 22 E CA -0.888 55.468 56.400 -0.073 0.000 0.765 22 E CB 2.646 32.272 29.700 -0.124 0.000 1.218 22 E HN 0.896 nan 8.360 nan 0.000 0.425 23 I N 4.275 124.865 120.570 0.033 0.000 2.582 23 I HA 0.694 4.864 4.170 0.000 0.000 0.292 23 I C -1.984 174.175 176.117 0.070 0.000 1.066 23 I CA -0.613 60.689 61.300 0.005 0.000 1.053 23 I CB 1.076 39.166 38.000 0.150 0.000 1.241 23 I HN 0.775 nan 8.210 nan 0.000 0.421 24 W N 8.333 129.460 121.300 -0.289 0.000 3.256 24 W HA 0.663 5.323 4.660 0.001 0.000 0.324 24 W C -2.586 173.832 176.519 -0.168 0.000 1.196 24 W CA -0.764 56.470 57.345 -0.185 0.000 1.206 24 W CB 1.582 30.941 29.460 -0.169 0.000 1.385 24 W HN 0.453 nan 8.180 nan 0.000 0.522 25 L N 5.509 126.240 121.223 -0.821 0.000 2.408 25 L HA 0.463 4.803 4.340 0.000 0.000 0.268 25 L C -0.201 175.808 176.870 -1.436 0.000 0.986 25 L CA -0.293 54.054 54.840 -0.822 0.000 0.820 25 L CB 1.392 43.321 42.059 -0.217 0.000 1.303 25 L HN 0.510 nan 8.230 nan 0.000 0.411 26 D N 1.098 120.741 120.400 -1.261 0.000 2.384 26 D HA 0.046 4.686 4.640 0.000 0.000 0.244 26 D C 0.559 176.659 176.300 -0.333 0.000 1.251 26 D CA 0.113 53.676 54.000 -0.728 0.000 0.961 26 D CB 0.890 41.558 40.800 -0.221 0.000 1.116 26 D HN 0.693 nan 8.370 nan 0.000 0.484 27 N N -1.230 117.384 118.700 -0.142 0.000 2.362 27 N HA -0.076 4.665 4.740 0.000 0.000 0.204 27 N C 0.676 176.155 175.510 -0.052 0.000 1.166 27 N CA 0.268 53.270 53.050 -0.080 0.000 0.831 27 N CB -0.388 38.083 38.487 -0.027 0.000 1.008 27 N HN 0.265 nan 8.380 nan 0.000 0.472 28 T N -4.477 110.039 114.554 -0.062 0.000 3.107 28 T HA 0.500 4.851 4.350 0.000 0.000 0.249 28 T C 0.879 175.542 174.700 -0.062 0.000 1.096 28 T CA 0.017 62.087 62.100 -0.049 0.000 1.012 28 T CB -0.231 68.607 68.868 -0.050 0.000 0.977 28 T HN 0.472 nan 8.240 nan 0.000 0.527 29 G N -0.676 108.085 108.800 -0.065 0.000 2.384 29 G HA2 0.460 4.420 3.960 0.000 0.000 0.668 29 G HA3 0.460 4.420 3.960 0.000 0.000 0.668 29 G C -0.012 174.862 174.900 -0.043 0.000 1.280 29 G CA -0.377 44.693 45.100 -0.050 0.000 0.992 29 G HN 1.752 nan 8.290 nan 0.000 0.512 30 G N -0.854 107.931 108.800 -0.025 0.000 2.685 30 G HA2 0.491 4.451 3.960 0.000 0.000 0.387 30 G HA3 0.491 4.451 3.960 0.000 0.000 0.387 30 G C -0.451 174.456 174.900 0.013 0.000 1.324 30 G CA 0.519 45.616 45.100 -0.006 0.000 0.878 30 G HN 2.921 nan 8.290 nan 0.000 0.527 31 N N -1.334 117.383 118.700 0.029 0.000 2.853 31 N HA 0.925 5.665 4.740 0.000 0.000 0.258 31 N C -0.026 175.525 175.510 0.068 0.000 1.444 31 N CA 0.340 53.423 53.050 0.055 0.000 0.837 31 N CB 1.583 40.091 38.487 0.035 0.000 1.489 31 N HN 2.196 nan 8.380 nan 0.000 0.529 32 G N -1.458 107.422 108.800 0.133 0.000 2.451 32 G HA2 0.600 4.560 3.960 0.000 0.000 0.292 32 G HA3 0.600 4.560 3.960 0.000 0.000 0.292 32 G C -1.819 173.252 174.900 0.285 0.000 1.427 32 G CA -0.253 44.943 45.100 0.160 0.000 0.792 32 G HN 1.488 nan 8.290 nan 0.000 0.498 33 S N -1.290 114.612 115.700 0.338 0.000 2.565 33 S HA 0.777 5.247 4.470 0.000 0.000 0.269 33 S C -0.984 173.854 174.600 0.396 0.000 1.153 33 S CA -0.609 57.786 58.200 0.325 0.000 0.835 33 S CB 1.924 65.237 63.200 0.189 0.000 1.122 33 S HN 1.439 nan 8.310 nan 0.000 0.462 34 M N 2.132 121.945 119.600 0.355 0.000 2.263 34 M HA 0.509 4.989 4.480 0.000 0.000 0.295 34 M C -1.669 174.781 176.300 0.250 0.000 1.028 34 M CA -0.086 55.429 55.300 0.358 0.000 0.921 34 M CB 2.089 34.899 32.600 0.350 0.000 1.601 34 M HN 0.835 nan 8.290 nan 0.000 0.440 35 T N 5.765 120.447 114.554 0.213 0.000 2.758 35 T HA 0.504 4.854 4.350 0.000 0.000 0.285 35 T C -0.170 174.620 174.700 0.149 0.000 0.981 35 T CA -0.559 61.606 62.100 0.108 0.000 0.965 35 T CB 0.764 69.673 68.868 0.069 0.000 0.927 35 T HN 0.588 nan 8.240 nan 0.000 0.448 36 L N 2.700 123.973 121.223 0.082 0.000 2.397 36 L HA 0.597 4.937 4.340 0.000 0.000 0.271 36 L C 1.158 178.083 176.870 0.091 0.000 1.148 36 L CA -0.414 54.490 54.840 0.106 0.000 0.825 36 L CB 0.434 42.517 42.059 0.041 0.000 1.117 36 L HN 0.729 nan 8.230 nan 0.000 0.456 37 G N 0.728 109.600 108.800 0.120 0.000 2.887 37 G HA2 0.491 4.451 3.960 0.000 0.000 0.277 37 G HA3 0.491 4.451 3.960 0.000 0.000 0.277 37 G C -0.482 174.471 174.900 0.089 0.000 1.346 37 G CA -0.510 44.640 45.100 0.084 0.000 1.058 37 G HN 0.646 nan 8.290 nan 0.000 0.535 38 S N -0.936 114.808 115.700 0.073 0.000 2.573 38 S HA 0.480 4.950 4.470 0.000 0.000 0.277 38 S C 1.294 175.947 174.600 0.088 0.000 1.346 38 S CA 0.602 58.852 58.200 0.083 0.000 1.034 38 S CB 0.589 63.831 63.200 0.069 0.000 0.879 38 S HN 2.497 nan 8.310 nan 0.000 0.528 39 G N 2.023 110.904 108.800 0.136 0.000 2.561 39 G HA2 -0.116 3.845 3.960 0.000 0.000 0.289 39 G HA3 -0.116 3.845 3.960 0.000 0.000 0.289 39 G C 0.713 175.634 174.900 0.035 0.000 1.169 39 G CA 0.495 45.685 45.100 0.149 0.000 0.980 39 G HN 1.974 nan 8.290 nan 0.000 0.550 40 A N 0.303 122.883 122.820 -0.400 0.000 2.387 40 A HA 0.620 4.940 4.320 0.000 0.000 0.234 40 A C 1.367 178.971 177.584 0.034 0.000 1.253 40 A CA 1.679 53.467 52.037 -0.416 0.000 0.894 40 A CB -0.544 17.809 19.000 -1.078 0.000 0.963 40 A HN 2.155 nan 8.150 nan 0.000 0.508 41 T N -0.886 113.712 114.554 0.072 0.000 2.898 41 T HA 0.560 4.910 4.350 0.000 0.000 0.301 41 T C -0.293 174.603 174.700 0.328 0.000 1.049 41 T CA -0.098 62.092 62.100 0.150 0.000 1.095 41 T CB 0.395 69.294 68.868 0.052 0.000 0.976 41 T HN 0.934 nan 8.240 nan 0.000 0.539 42 F N -1.916 118.069 119.950 0.058 0.000 2.719 42 F HA 0.707 5.234 4.527 0.000 0.000 0.309 42 F C -1.188 174.676 175.800 0.107 0.000 1.138 42 F CA -1.495 56.556 58.000 0.084 0.000 0.943 42 F CB 1.773 40.837 39.000 0.106 0.000 1.304 42 F HN 0.776 nan 8.300 nan 0.000 0.445 43 K N 2.024 122.540 120.400 0.193 0.000 2.292 43 K HA 0.867 5.187 4.320 0.000 0.000 0.257 43 K C -1.561 175.242 176.600 0.339 0.000 0.940 43 K CA -0.760 55.605 56.287 0.130 0.000 0.811 43 K CB 1.901 34.458 32.500 0.096 0.000 1.120 43 K HN 1.069 nan 8.250 nan 0.000 0.428 44 A N 4.042 127.099 122.820 0.395 0.000 2.342 44 A HA 0.527 4.847 4.320 0.000 0.000 0.323 44 A C -1.281 176.586 177.584 0.472 0.000 1.125 44 A CA -0.672 51.703 52.037 0.564 0.000 0.785 44 A CB 1.054 20.525 19.000 0.786 0.000 1.221 44 A HN 0.838 nan 8.150 nan 0.000 0.463 45 E N 0.527 120.954 120.200 0.378 0.000 2.293 45 E HA 0.561 4.911 4.350 0.000 0.000 0.270 45 E C -1.541 175.066 176.600 0.012 0.000 0.879 45 E CA -0.390 56.097 56.400 0.145 0.000 0.756 45 E CB 2.094 31.807 29.700 0.022 0.000 1.208 45 E HN 0.720 nan 8.360 nan 0.000 0.428 46 W N 1.625 122.662 121.300 -0.438 0.000 3.138 46 W HA 0.556 5.216 4.660 0.001 0.000 0.331 46 W C -1.354 174.974 176.519 -0.317 0.000 1.166 46 W CA -0.705 56.221 57.345 -0.699 0.000 1.212 46 W CB 0.949 29.506 29.460 -1.506 0.000 1.399 46 W HN 0.153 nan 8.180 nan 0.000 0.514 47 N N 3.019 121.641 118.700 -0.131 0.000 2.746 47 N HA 0.438 5.178 4.740 0.000 0.000 0.250 47 N C -0.674 174.836 175.510 -0.001 0.000 1.146 47 N CA -0.332 52.656 53.050 -0.103 0.000 0.828 47 N CB 1.697 40.126 38.487 -0.097 0.000 1.158 47 N HN 0.724 nan 8.380 nan 0.000 0.519 48 A N 0.331 123.197 122.820 0.078 0.000 2.610 48 A HA 0.435 4.756 4.320 0.000 0.000 0.290 48 A C 0.754 178.350 177.584 0.021 0.000 1.001 48 A CA -0.366 51.714 52.037 0.073 0.000 1.004 48 A CB 0.154 19.245 19.000 0.152 0.000 1.220 48 A HN 0.447 nan 8.150 nan 0.000 0.507 49 A N 0.945 123.765 122.820 0.000 0.000 3.029 49 A HA 0.497 4.818 4.320 0.000 0.000 0.251 49 A C 0.511 178.059 177.584 -0.059 0.000 1.749 49 A CA 0.523 52.544 52.037 -0.026 0.000 1.386 49 A CB -1.375 17.614 19.000 -0.019 0.000 1.043 49 A HN 1.414 nan 8.150 nan 0.000 0.638 50 V N -1.874 117.981 119.914 -0.097 0.000 3.102 50 V HA 0.552 4.672 4.120 0.000 0.000 0.312 50 V C -0.122 175.867 176.094 -0.175 0.000 1.135 50 V CA -1.523 60.713 62.300 -0.106 0.000 1.022 50 V CB 1.419 33.191 31.823 -0.084 0.000 1.056 50 V HN 0.401 nan 8.190 nan 0.000 0.436 51 N N 1.905 120.520 118.700 -0.141 0.000 2.411 51 N HA 0.139 4.879 4.740 0.000 0.000 0.265 51 N C 0.739 176.106 175.510 -0.239 0.000 1.266 51 N CA 0.943 53.894 53.050 -0.166 0.000 0.889 51 N CB -0.377 38.060 38.487 -0.083 0.000 1.069 51 N HN 0.810 nan 8.380 nan 0.000 0.476 52 R N 0.358 120.601 120.500 -0.429 0.000 3.863 52 R HA -0.164 4.176 4.340 0.000 0.000 0.313 52 R C 0.411 176.360 176.300 -0.585 0.000 1.202 52 R CA 0.736 56.473 56.100 -0.606 0.000 0.852 52 R CB -2.362 27.872 30.300 -0.111 0.000 1.292 52 R HN 0.655 nan 8.270 nan 0.000 0.519 53 G N 0.956 109.433 108.800 -0.538 0.000 2.380 53 G HA2 0.228 4.188 3.960 0.000 0.000 0.242 53 G HA3 0.228 4.188 3.960 0.000 0.000 0.242 53 G C -0.216 174.534 174.900 -0.250 0.000 1.298 53 G CA -0.011 44.912 45.100 -0.295 0.000 0.878 53 G HN 0.192 nan 8.290 nan 0.000 0.542 54 N N 0.665 119.376 118.700 0.018 0.000 2.578 54 N HA 0.388 5.129 4.740 0.000 0.000 0.282 54 N C -2.056 173.613 175.510 0.264 0.000 1.119 54 N CA -0.689 52.527 53.050 0.277 0.000 0.948 54 N CB 1.290 40.059 38.487 0.471 0.000 1.546 54 N HN 0.360 nan 8.380 nan 0.000 0.525 55 F N 3.812 123.848 119.950 0.143 0.000 2.588 55 F HA 0.796 5.323 4.527 0.000 0.000 0.310 55 F C -1.783 174.055 175.800 0.063 0.000 1.082 55 F CA -0.797 57.237 58.000 0.056 0.000 0.929 55 F CB 1.123 40.079 39.000 -0.072 0.000 1.254 55 F HN 0.334 nan 8.300 nan 0.000 0.455 56 L N 3.025 123.764 121.223 -0.807 0.000 2.466 56 L HA 1.035 5.375 4.340 0.000 0.000 0.258 56 L C -1.816 174.526 176.870 -0.880 0.000 0.973 56 L CA -0.870 53.571 54.840 -0.665 0.000 0.826 56 L CB 1.733 43.636 42.059 -0.261 0.000 1.372 56 L HN 0.839 nan 8.230 nan 0.000 0.409 57 A N 2.260 124.806 122.820 -0.457 0.000 2.427 57 A HA 0.988 5.308 4.320 0.000 0.000 0.298 57 A C -0.923 176.543 177.584 -0.197 0.000 1.036 57 A CA -0.620 51.289 52.037 -0.213 0.000 0.701 57 A CB 1.484 20.576 19.000 0.153 0.000 1.250 57 A HN 1.011 nan 8.150 nan 0.000 0.412 58 R N 1.359 121.654 120.500 -0.341 0.000 2.680 58 R HA 0.832 5.172 4.340 0.000 0.000 0.269 58 R C -1.318 174.715 176.300 -0.445 0.000 1.026 58 R CA -1.000 54.883 56.100 -0.362 0.000 0.889 58 R CB 1.673 31.833 30.300 -0.232 0.000 1.241 58 R HN 0.625 nan 8.270 nan 0.000 0.463 59 R N 0.491 120.771 120.500 -0.368 0.000 2.725 59 R HA 0.768 5.108 4.340 0.000 0.000 0.277 59 R C -0.837 175.501 176.300 0.064 0.000 0.987 59 R CA -0.875 55.136 56.100 -0.147 0.000 0.901 59 R CB 2.635 32.823 30.300 -0.186 0.000 1.207 59 R HN 0.952 nan 8.270 nan 0.000 0.463 60 G N 0.822 109.723 108.800 0.169 0.000 2.427 60 G HA2 0.378 4.338 3.960 0.000 0.000 0.306 60 G HA3 0.378 4.338 3.960 0.000 0.000 0.306 60 G C -2.321 172.787 174.900 0.347 0.000 1.280 60 G CA -0.659 44.602 45.100 0.269 0.000 0.837 60 G HN 0.295 nan 8.290 nan 0.000 0.482 61 L N 1.233 122.630 121.223 0.290 0.000 2.305 61 L HA 0.638 4.978 4.340 0.000 0.000 0.284 61 L C -0.728 176.169 176.870 0.046 0.000 1.013 61 L CA -0.818 54.078 54.840 0.093 0.000 0.819 61 L CB 1.449 43.546 42.059 0.064 0.000 1.227 61 L HN 0.527 nan 8.230 nan 0.000 0.417 62 D N 3.194 123.522 120.400 -0.119 0.000 2.308 62 D HA 0.117 4.757 4.640 0.000 0.000 0.251 62 D C 0.222 176.407 176.300 -0.191 0.000 1.127 62 D CA 0.359 54.274 54.000 -0.141 0.000 0.876 62 D CB 0.614 41.284 40.800 -0.217 0.000 1.176 62 D HN 0.475 nan 8.370 nan 0.000 0.446 63 F N 0.954 120.820 119.950 -0.139 0.000 2.704 63 F HA 0.240 4.768 4.527 0.001 0.000 0.304 63 F C 2.060 177.856 175.800 -0.008 0.000 1.094 63 F CA 0.183 58.151 58.000 -0.055 0.000 1.275 63 F CB 0.720 39.684 39.000 -0.059 0.000 1.073 63 F HN 0.644 nan 8.300 nan 0.000 0.586 64 G N 0.092 108.930 108.800 0.064 0.000 2.162 64 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 64 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 64 G C 0.678 175.639 174.900 0.102 0.000 0.976 64 G CA 0.208 45.331 45.100 0.038 0.000 0.655 64 G HN 0.245 nan 8.290 nan 0.000 0.533 65 S N -1.500 114.302 115.700 0.169 0.000 3.631 65 S HA -0.278 4.192 4.470 0.000 0.000 0.366 65 S C 1.314 175.995 174.600 0.136 0.000 0.993 65 S CA 1.846 60.154 58.200 0.181 0.000 1.167 65 S CB -1.213 62.095 63.200 0.179 0.000 0.909 65 S HN 0.925 nan 8.310 nan 0.000 0.478 66 Q N 0.199 120.096 119.800 0.163 0.000 2.324 66 Q HA 0.112 4.452 4.340 0.000 0.000 0.207 66 Q C 0.802 176.850 176.000 0.080 0.000 0.928 66 Q CA 0.731 56.602 55.803 0.114 0.000 0.890 66 Q CB 0.352 29.167 28.738 0.129 0.000 1.001 66 Q HN 0.831 nan 8.270 nan 0.000 0.517 67 K N -0.312 120.155 120.400 0.111 0.000 2.536 67 K HA 0.358 4.678 4.320 0.000 0.000 0.269 67 K C -1.353 175.268 176.600 0.034 0.000 0.965 67 K CA -0.962 55.335 56.287 0.016 0.000 0.860 67 K CB 1.612 34.044 32.500 -0.114 0.000 1.423 67 K HN -0.261 nan 8.250 nan 0.000 0.438 68 K N 0.783 121.157 120.400 -0.043 0.000 2.543 68 K HA -0.100 4.220 4.320 0.000 0.000 0.279 68 K C 1.080 177.636 176.600 -0.072 0.000 1.001 68 K CA 0.906 57.137 56.287 -0.093 0.000 1.088 68 K CB 0.495 32.933 32.500 -0.103 0.000 0.863 68 K HN 0.745 nan 8.250 nan 0.000 0.488 69 A N 3.215 125.888 122.820 -0.245 0.000 1.986 69 A HA -0.173 4.147 4.320 0.000 0.000 0.220 69 A C 1.831 179.425 177.584 0.016 0.000 1.171 69 A CA 2.159 54.045 52.037 -0.252 0.000 0.640 69 A CB -0.768 17.570 19.000 -1.103 0.000 0.811 69 A HN 0.934 nan 8.150 nan 0.000 0.451 70 T N -3.308 111.194 114.554 -0.086 0.000 3.113 70 T HA 0.023 4.373 4.350 0.000 0.000 0.256 70 T C 0.823 175.535 174.700 0.019 0.000 1.131 70 T CA 0.906 63.013 62.100 0.012 0.000 1.074 70 T CB -0.148 68.691 68.868 -0.047 0.000 0.944 70 T HN 0.312 nan 8.240 nan 0.000 0.516 71 D N 0.646 121.031 120.400 -0.026 0.000 2.312 71 D HA 0.039 4.679 4.640 0.000 0.000 0.211 71 D C -0.220 176.004 176.300 -0.127 0.000 0.964 71 D CA 0.464 54.399 54.000 -0.108 0.000 0.877 71 D CB -0.346 40.328 40.800 -0.209 0.000 0.924 71 D HN 0.535 nan 8.370 nan 0.000 0.515 72 Y N 1.607 121.926 120.300 0.032 0.000 2.436 72 Y HA 0.022 4.573 4.550 0.000 0.000 0.336 72 Y C 1.522 177.460 175.900 0.063 0.000 1.049 72 Y CA -0.393 57.750 58.100 0.071 0.000 1.294 72 Y CB 0.696 39.209 38.460 0.087 0.000 1.179 72 Y HN -0.200 nan 8.280 nan 0.000 0.520 73 D N 1.759 122.280 120.400 0.203 0.000 2.144 73 D HA -0.201 4.439 4.640 0.000 0.000 0.199 73 D C -0.385 176.057 176.300 0.237 0.000 0.984 73 D CA 1.773 55.876 54.000 0.171 0.000 0.834 73 D CB 0.073 40.964 40.800 0.152 0.000 0.955 73 D HN 0.533 nan 8.370 nan 0.000 0.465 74 Y N -0.514 119.861 120.300 0.125 0.000 2.399 74 Y HA 0.389 4.939 4.550 0.001 0.000 0.327 74 Y C -1.581 174.354 175.900 0.058 0.000 1.111 74 Y CA -0.765 57.382 58.100 0.079 0.000 1.047 74 Y CB 1.227 39.754 38.460 0.113 0.000 1.259 74 Y HN -0.308 nan 8.280 nan 0.000 0.434 75 I N 5.630 125.938 120.570 -0.436 0.000 2.447 75 I HA 0.634 4.804 4.170 0.000 0.000 0.287 75 I C 0.071 175.769 176.117 -0.698 0.000 1.023 75 I CA -0.754 60.312 61.300 -0.390 0.000 1.083 75 I CB 2.021 39.796 38.000 -0.376 0.000 1.245 75 I HN 0.790 nan 8.210 nan 0.000 0.434 76 G N 6.059 114.406 108.800 -0.755 0.000 2.448 76 G HA2 0.772 4.732 3.960 0.000 0.000 0.324 76 G HA3 0.772 4.732 3.960 0.000 0.000 0.324 76 G C -1.631 172.936 174.900 -0.556 0.000 1.203 76 G CA -0.565 44.091 45.100 -0.741 0.000 0.954 76 G HN 0.515 nan 8.290 nan 0.000 0.480 77 L N 1.476 122.518 121.223 -0.302 0.000 2.439 77 L HA 0.491 4.831 4.340 0.000 0.000 0.270 77 L C -1.455 175.474 176.870 0.098 0.000 0.972 77 L CA -0.836 53.969 54.840 -0.058 0.000 0.836 77 L CB 2.097 44.112 42.059 -0.073 0.000 1.255 77 L HN 0.368 nan 8.230 nan 0.000 0.404 78 D N 4.644 125.194 120.400 0.251 0.000 2.375 78 D HA 0.448 5.088 4.640 0.000 0.000 0.247 78 D C -1.442 175.035 176.300 0.294 0.000 1.061 78 D CA 0.182 54.356 54.000 0.290 0.000 0.834 78 D CB 2.029 43.007 40.800 0.295 0.000 1.247 78 D HN 0.451 nan 8.370 nan 0.000 0.489 79 Y N -0.921 119.428 120.300 0.082 0.000 2.588 79 Y HA 0.748 5.299 4.550 0.001 0.000 0.343 79 Y C -1.845 174.085 175.900 0.050 0.000 1.065 79 Y CA -1.243 56.890 58.100 0.054 0.000 1.038 79 Y CB 1.522 40.009 38.460 0.045 0.000 1.297 79 Y HN 0.389 nan 8.280 nan 0.000 0.467 80 A N 1.838 124.645 122.820 -0.021 0.000 2.459 80 A HA 0.964 5.284 4.320 0.000 0.000 0.296 80 A C -1.500 176.108 177.584 0.039 0.000 1.039 80 A CA -0.156 51.826 52.037 -0.092 0.000 0.698 80 A CB 1.135 20.093 19.000 -0.070 0.000 1.261 80 A HN 1.857 nan 8.150 nan 0.000 0.405 81 A N 0.983 123.845 122.820 0.070 0.000 2.572 81 A HA 0.862 5.183 4.320 0.000 0.000 0.295 81 A C -0.440 177.209 177.584 0.107 0.000 1.072 81 A CA -0.456 51.639 52.037 0.096 0.000 0.691 81 A CB 1.291 20.385 19.000 0.156 0.000 1.291 81 A HN 0.878 nan 8.150 nan 0.000 0.404 82 T N 1.746 116.358 114.554 0.097 0.000 2.767 82 T HA 0.565 4.915 4.350 0.000 0.000 0.284 82 T C -1.435 173.388 174.700 0.205 0.000 0.973 82 T CA 0.245 62.412 62.100 0.112 0.000 0.996 82 T CB 0.350 69.251 68.868 0.056 0.000 0.927 82 T HN 0.682 nan 8.240 nan 0.000 0.456 83 Y N 2.968 123.310 120.300 0.070 0.000 2.361 83 Y HA 0.623 5.173 4.550 0.000 0.000 0.328 83 Y C -1.033 174.918 175.900 0.085 0.000 1.044 83 Y CA -1.342 56.827 58.100 0.116 0.000 1.085 83 Y CB 1.271 39.831 38.460 0.165 0.000 1.194 83 Y HN 0.545 nan 8.280 nan 0.000 0.438 84 K N 5.055 125.314 120.400 -0.235 0.000 2.535 84 K HA 0.324 4.644 4.320 0.000 0.000 0.251 84 K C -1.775 174.649 176.600 -0.293 0.000 0.942 84 K CA -0.724 55.378 56.287 -0.307 0.000 0.798 84 K CB 1.944 34.347 32.500 -0.162 0.000 1.267 84 K HN 0.838 nan 8.250 nan 0.000 0.434 85 Q N 2.188 121.833 119.800 -0.259 0.000 2.314 85 Q HA 0.206 4.547 4.340 0.000 0.000 0.259 85 Q C -0.003 175.915 176.000 -0.136 0.000 0.951 85 Q CA -0.265 55.460 55.803 -0.129 0.000 0.909 85 Q CB 1.208 29.966 28.738 0.034 0.000 1.236 85 Q HN 0.793 nan 8.270 nan 0.000 0.444 86 T N 0.012 114.459 114.554 -0.178 0.000 3.001 86 T HA 0.563 4.914 4.350 0.000 0.000 0.251 86 T C 0.241 174.881 174.700 -0.100 0.000 1.040 86 T CA 0.230 62.243 62.100 -0.145 0.000 0.985 86 T CB 0.646 69.404 68.868 -0.182 0.000 1.011 86 T HN 0.466 nan 8.240 nan 0.000 0.509 87 A N 0.355 123.126 122.820 -0.082 0.000 2.572 87 A HA 0.789 5.109 4.320 0.000 0.000 0.295 87 A C -0.879 176.717 177.584 0.019 0.000 1.072 87 A CA -0.737 51.278 52.037 -0.037 0.000 0.691 87 A CB 1.850 20.817 19.000 -0.055 0.000 1.291 87 A HN 0.201 nan 8.150 nan 0.000 0.404 88 S N 0.281 116.001 115.700 0.035 0.000 2.750 88 S HA 0.572 5.043 4.470 0.000 0.000 0.276 88 S C -0.579 174.050 174.600 0.047 0.000 1.165 88 S CA 0.320 58.564 58.200 0.074 0.000 1.047 88 S CB 0.818 64.084 63.200 0.109 0.000 1.056 88 S HN 2.036 nan 8.310 nan 0.000 0.481 89 A N 3.444 126.281 122.820 0.028 0.000 3.016 89 A HA 0.597 4.917 4.320 0.000 0.000 0.303 89 A C 0.837 178.431 177.584 0.016 0.000 1.507 89 A CA -0.257 51.783 52.037 0.004 0.000 1.196 89 A CB -0.921 18.059 19.000 -0.033 0.000 1.169 89 A HN 1.525 nan 8.150 nan 0.000 0.544 90 S N -0.079 115.652 115.700 0.051 0.000 3.559 90 S HA -0.149 4.321 4.470 0.000 0.000 0.369 90 S C 0.798 175.476 174.600 0.130 0.000 0.987 90 S CA 0.802 59.049 58.200 0.080 0.000 1.187 90 S CB -1.395 61.841 63.200 0.060 0.000 0.914 90 S HN 1.554 nan 8.310 nan 0.000 0.480 91 G N 0.655 109.551 108.800 0.160 0.000 3.108 91 G HA2 0.818 4.778 3.960 0.000 0.000 0.268 91 G HA3 0.818 4.778 3.960 0.000 0.000 0.268 91 G C -0.618 174.484 174.900 0.335 0.000 1.361 91 G CA -0.287 44.964 45.100 0.251 0.000 1.047 91 G HN 0.706 nan 8.290 nan 0.000 0.540 92 N N -2.654 116.303 118.700 0.428 0.000 3.116 92 N HA 0.626 5.366 4.740 0.000 0.000 0.244 92 N C -0.945 174.877 175.510 0.520 0.000 1.485 92 N CA -0.120 53.222 53.050 0.487 0.000 0.884 92 N CB 1.831 40.659 38.487 0.567 0.000 1.415 92 N HN 0.913 nan 8.380 nan 0.000 0.524 93 S N -1.465 114.566 115.700 0.552 0.000 2.588 93 S HA 0.828 5.298 4.470 0.000 0.000 0.269 93 S C -1.499 173.446 174.600 0.575 0.000 1.157 93 S CA -1.155 57.377 58.200 0.553 0.000 0.824 93 S CB 1.948 65.588 63.200 0.734 0.000 1.126 93 S HN 1.110 nan 8.310 nan 0.000 0.464 94 R N -0.043 120.711 120.500 0.423 0.000 2.739 94 R HA 0.824 5.164 4.340 0.000 0.000 0.271 94 R C -2.264 174.041 176.300 0.008 0.000 1.010 94 R CA -1.106 55.190 56.100 0.326 0.000 0.897 94 R CB 1.192 31.665 30.300 0.289 0.000 1.236 94 R HN 0.618 nan 8.270 nan 0.000 0.466 95 L N 2.317 123.468 121.223 -0.120 0.000 2.349 95 L HA 0.705 5.046 4.340 0.000 0.000 0.278 95 L C -1.224 175.619 176.870 -0.045 0.000 0.996 95 L CA -0.113 54.585 54.840 -0.236 0.000 0.825 95 L CB 1.448 43.207 42.059 -0.500 0.000 1.243 95 L HN 1.012 nan 8.230 nan 0.000 0.412 96 C N 2.182 121.465 119.300 -0.028 0.000 3.239 96 C HA 0.767 5.227 4.460 0.000 0.000 0.317 96 C C -0.302 174.677 174.990 -0.018 0.000 1.310 96 C CA -1.133 57.901 59.018 0.027 0.000 1.371 96 C CB 0.773 28.624 27.740 0.185 0.000 1.714 96 C HN 0.579 nan 8.230 nan 0.000 0.473 97 V N 1.860 121.759 119.914 -0.025 0.000 2.686 97 V HA 0.432 4.552 4.120 0.000 0.000 0.295 97 V C -0.385 175.720 176.094 0.018 0.000 1.055 97 V CA 0.296 62.593 62.300 -0.005 0.000 1.050 97 V CB 0.798 32.601 31.823 -0.033 0.000 0.984 97 V HN 0.940 nan 8.190 nan 0.000 0.482 98 Y N 2.241 122.384 120.300 -0.262 0.000 2.544 98 Y HA 0.781 5.331 4.550 0.000 0.000 0.342 98 Y C 0.037 175.419 175.900 -0.864 0.000 1.062 98 Y CA 0.233 57.935 58.100 -0.663 0.000 1.023 98 Y CB 2.161 40.326 38.460 -0.492 0.000 1.308 98 Y HN 0.902 nan 8.280 nan 0.000 0.457 99 G N 1.832 109.250 108.800 -2.305 0.000 2.341 99 G HA2 0.343 4.304 3.960 0.000 0.000 0.299 99 G HA3 0.343 4.304 3.960 0.000 0.000 0.299 99 G C -2.557 171.421 174.900 -1.536 0.000 1.274 99 G CA -0.922 43.308 45.100 -1.450 0.000 0.853 99 G HN 0.566 nan 8.290 nan 0.000 0.493 100 W N -0.891 120.064 121.300 -0.575 0.000 2.950 100 W HA 0.754 5.413 4.660 -0.000 0.000 0.340 100 W C -1.294 175.146 176.519 -0.132 0.000 1.139 100 W CA -0.731 56.321 57.345 -0.488 0.000 1.188 100 W CB 1.809 30.941 29.460 -0.546 0.000 1.426 100 W HN 0.286 nan 8.180 nan 0.000 0.531 101 F N 1.915 121.909 119.950 0.074 0.000 2.388 101 F HA 0.324 4.850 4.527 -0.000 0.000 0.358 101 F C 0.385 176.194 175.800 0.014 0.000 1.122 101 F CA -1.620 56.381 58.000 0.001 0.000 1.056 101 F CB 0.841 39.775 39.000 -0.111 0.000 1.155 101 F HN 0.112 nan 8.300 nan 0.000 0.461 102 Q N 2.994 122.917 119.800 0.206 0.000 2.286 102 Q HA 0.203 4.544 4.340 0.000 0.000 0.257 102 Q C 0.556 176.592 176.000 0.061 0.000 0.941 102 Q CA 0.100 55.944 55.803 0.068 0.000 0.912 102 Q CB 0.693 29.466 28.738 0.059 0.000 1.192 102 Q HN 0.592 nan 8.270 nan 0.000 0.410 103 N N 3.405 122.118 118.700 0.022 0.000 2.203 103 N HA 0.011 4.752 4.740 0.000 0.000 0.207 103 N C -0.380 175.131 175.510 0.003 0.000 1.130 103 N CA -0.220 52.844 53.050 0.022 0.000 0.861 103 N CB 0.176 38.681 38.487 0.030 0.000 1.005 103 N HN 0.508 nan 8.380 nan 0.000 0.507 104 R N 0.860 121.352 120.500 -0.013 0.000 2.473 104 R HA 0.241 4.582 4.340 0.000 0.000 0.315 104 R C 0.669 176.965 176.300 -0.006 0.000 0.972 104 R CA 1.366 57.454 56.100 -0.020 0.000 1.047 104 R CB -0.452 29.827 30.300 -0.034 0.000 0.932 104 R HN 0.356 nan 8.270 nan 0.000 0.411 105 G N 3.697 112.493 108.800 -0.006 0.000 2.176 105 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 105 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 105 G C -0.122 174.779 174.900 0.002 0.000 0.979 105 G CA 0.097 45.195 45.100 -0.002 0.000 0.641 105 G HN 0.518 nan 8.290 nan 0.000 0.530 106 L N 1.053 122.279 121.223 0.005 0.000 2.316 106 L HA 0.430 4.770 4.340 0.000 0.000 0.280 106 L C -0.231 176.647 176.870 0.013 0.000 1.006 106 L CA -1.000 53.845 54.840 0.009 0.000 0.836 106 L CB 1.396 43.463 42.059 0.013 0.000 1.221 106 L HN 0.010 nan 8.230 nan 0.000 0.418 107 N N 2.078 120.785 118.700 0.011 0.000 2.458 107 N HA 0.237 4.977 4.740 0.000 0.000 0.270 107 N C 0.980 176.502 175.510 0.020 0.000 1.102 107 N CA 1.089 54.147 53.050 0.014 0.000 0.967 107 N CB 1.776 40.269 38.487 0.010 0.000 1.078 107 N HN 0.868 nan 8.380 nan 0.000 0.471 108 G N 1.423 110.238 108.800 0.026 0.000 2.143 108 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 108 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 108 G C -0.306 174.623 174.900 0.048 0.000 0.981 108 G CA 0.273 45.394 45.100 0.034 0.000 0.665 108 G HN 0.479 nan 8.290 nan 0.000 0.528 109 V N 2.380 122.322 119.914 0.048 0.000 2.448 109 V HA 0.601 4.722 4.120 0.000 0.000 0.295 109 V C -1.482 174.653 176.094 0.068 0.000 1.025 109 V CA -1.547 60.792 62.300 0.064 0.000 0.859 109 V CB 2.026 33.879 31.823 0.050 0.000 0.988 109 V HN 0.210 nan 8.190 nan 0.000 0.431 110 P HA 0.280 nan 4.420 nan 0.000 0.276 110 P C -0.715 176.624 177.300 0.065 0.000 1.244 110 P CA -0.575 62.571 63.100 0.077 0.000 0.801 110 P CB 1.272 33.023 31.700 0.085 0.000 1.006 111 L N 2.522 123.786 121.223 0.068 0.000 2.367 111 L HA 0.290 4.630 4.340 0.000 0.000 0.275 111 L C -0.717 176.172 176.870 0.031 0.000 1.129 111 L CA -0.025 54.854 54.840 0.064 0.000 0.839 111 L CB 0.488 42.578 42.059 0.051 0.000 1.133 111 L HN 0.074 nan 8.230 nan 0.000 0.453 112 V N 5.134 124.996 119.914 -0.087 0.000 2.588 112 V HA 0.429 4.549 4.120 0.000 0.000 0.304 112 V C -0.478 175.160 176.094 -0.760 0.000 1.042 112 V CA -0.750 61.271 62.300 -0.465 0.000 0.877 112 V CB 1.793 33.132 31.823 -0.807 0.000 0.996 112 V HN 0.798 nan 8.190 nan 0.000 0.425 113 E N 3.810 123.354 120.200 -1.093 0.000 2.133 113 E HA 0.510 4.860 4.350 0.000 0.000 0.274 113 E C -1.667 174.148 176.600 -1.308 0.000 0.930 113 E CA -0.581 54.750 56.400 -1.782 0.000 0.770 113 E CB 1.330 29.906 29.700 -1.874 0.000 1.104 113 E HN 0.691 nan 8.360 nan 0.000 0.403 114 Y N 2.520 121.942 120.300 -1.463 0.000 2.487 114 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 114 Y C -1.696 173.593 175.900 -1.019 0.000 1.076 114 Y CA -1.123 56.322 58.100 -1.093 0.000 1.115 114 Y CB 0.935 38.893 38.460 -0.837 0.000 1.235 114 Y HN 0.312 nan 8.280 nan 0.000 0.468 115 Y N 2.948 123.032 120.300 -0.360 0.000 2.421 115 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 115 Y C -0.976 175.015 175.900 0.151 0.000 0.996 115 Y CA -1.146 56.870 58.100 -0.139 0.000 1.046 115 Y CB 2.100 40.427 38.460 -0.222 0.000 1.226 115 Y HN 0.547 nan 8.280 nan 0.000 0.445 116 I N 5.326 126.072 120.570 0.294 0.000 2.428 116 I HA 0.347 4.517 4.170 0.000 0.000 0.279 116 I C -0.752 175.489 176.117 0.208 0.000 1.040 116 I CA -0.290 61.117 61.300 0.178 0.000 1.171 116 I CB 0.617 38.496 38.000 -0.201 0.000 1.312 116 I HN 0.479 nan 8.210 nan 0.000 0.470 117 I N 5.949 126.709 120.570 0.317 0.000 2.312 117 I HA 0.176 4.346 4.170 0.000 0.000 0.291 117 I C 1.103 177.410 176.117 0.316 0.000 1.031 117 I CA -0.198 61.281 61.300 0.299 0.000 1.293 117 I CB 1.044 39.228 38.000 0.306 0.000 1.403 117 I HN 0.573 nan 8.210 nan 0.000 0.484 118 E N 3.076 123.419 120.200 0.238 0.000 2.216 118 E HA 0.067 4.417 4.350 0.000 0.000 0.192 118 E C -0.175 176.567 176.600 0.237 0.000 0.973 118 E CA 0.699 57.241 56.400 0.237 0.000 0.851 118 E CB 0.432 30.243 29.700 0.186 0.000 0.804 118 E HN 0.598 nan 8.360 nan 0.000 0.477 119 D N -1.210 119.347 120.400 0.262 0.000 2.655 119 D HA 0.262 4.902 4.640 0.000 0.000 0.229 119 D C -1.450 175.117 176.300 0.446 0.000 1.229 119 D CA -0.639 53.527 54.000 0.276 0.000 0.807 119 D CB 1.344 42.352 40.800 0.347 0.000 1.514 119 D HN -0.074 nan 8.370 nan 0.000 0.444 120 W N 0.962 122.457 121.300 0.325 0.000 3.066 120 W HA 0.689 5.349 4.660 0.001 0.000 0.330 120 W C -2.000 174.690 176.519 0.284 0.000 1.253 120 W CA -0.902 56.637 57.345 0.323 0.000 1.187 120 W CB 0.257 29.824 29.460 0.179 0.000 1.434 120 W HN 0.236 nan 8.180 nan 0.000 0.572 121 V N 2.417 122.692 119.914 0.601 0.000 2.638 121 V HA 0.321 4.441 4.120 0.000 0.000 0.306 121 V C 0.181 176.636 176.094 0.601 0.000 1.052 121 V CA -0.201 62.325 62.300 0.378 0.000 0.885 121 V CB 1.563 33.509 31.823 0.206 0.000 0.999 121 V HN 0.801 nan 8.190 nan 0.000 0.424 122 D N 1.427 122.176 120.400 0.582 0.000 2.884 122 D HA -0.205 4.436 4.640 0.000 0.000 0.186 122 D C -0.235 176.445 176.300 0.634 0.000 1.520 122 D CA 2.650 56.971 54.000 0.534 0.000 1.997 122 D CB -0.464 40.564 40.800 0.381 0.000 1.362 122 D HN 0.652 nan 8.370 nan 0.000 0.474 123 W N 0.505 122.017 121.300 0.353 0.000 3.296 123 W HA 0.558 5.218 4.660 -0.000 0.000 0.314 123 W C -1.831 174.530 176.519 -0.263 0.000 1.238 123 W CA -0.757 56.566 57.345 -0.038 0.000 1.193 123 W CB 1.353 30.819 29.460 0.010 0.000 1.383 123 W HN -0.041 nan 8.180 nan 0.000 0.545 124 V N 6.481 125.470 119.914 -1.543 0.000 2.971 124 V HA 0.616 4.736 4.120 0.000 0.000 0.309 124 V C -2.310 172.563 176.094 -2.035 0.000 1.130 124 V CA -2.441 58.925 62.300 -1.556 0.000 0.964 124 V CB 2.530 33.326 31.823 -1.713 0.000 1.029 124 V HN 0.431 nan 8.190 nan 0.000 0.427 125 P HA 0.341 nan 4.420 nan 0.000 0.267 125 P C -1.529 175.268 177.300 -0.838 0.000 1.200 125 P CA 0.370 62.773 63.100 -1.161 0.000 0.772 125 P CB 0.374 31.497 31.700 -0.962 0.000 0.855 126 D N 0.237 120.141 120.400 -0.826 0.000 2.655 126 D HA 0.726 5.366 4.640 0.000 0.000 0.229 126 D C -1.744 173.922 176.300 -1.057 0.000 1.229 126 D CA -0.393 52.984 54.000 -1.038 0.000 0.807 126 D CB 1.641 42.035 40.800 -0.677 0.000 1.514 126 D HN 0.379 nan 8.370 nan 0.000 0.444 127 A N 1.774 123.789 122.820 -1.341 0.000 2.566 127 A HA 0.528 4.848 4.320 0.000 0.000 0.290 127 A C -1.198 176.066 177.584 -0.533 0.000 1.071 127 A CA -0.718 50.877 52.037 -0.736 0.000 0.658 127 A CB 1.118 19.789 19.000 -0.548 0.000 1.285 127 A HN 0.486 nan 8.150 nan 0.000 0.427 128 Q N -0.073 119.577 119.800 -0.251 0.000 2.339 128 Q HA 0.348 4.688 4.340 0.000 0.000 0.308 128 Q C 0.474 176.467 176.000 -0.012 0.000 1.097 128 Q CA 1.372 57.110 55.803 -0.108 0.000 1.007 128 Q CB 0.213 28.920 28.738 -0.052 0.000 1.051 128 Q HN 1.089 nan 8.270 nan 0.000 0.381 129 G N 3.225 112.054 108.800 0.049 0.000 2.911 129 G HA2 0.525 4.485 3.960 0.000 0.000 0.299 129 G HA3 0.525 4.485 3.960 0.000 0.000 0.299 129 G C -1.668 173.337 174.900 0.175 0.000 1.283 129 G CA -0.641 44.586 45.100 0.211 0.000 0.805 129 G HN 0.483 nan 8.290 nan 0.000 0.548 130 K N -0.070 120.462 120.400 0.221 0.000 2.468 130 K HA 0.539 4.860 4.320 0.000 0.000 0.252 130 K C -0.601 176.099 176.600 0.168 0.000 0.932 130 K CA -0.763 55.616 56.287 0.154 0.000 0.794 130 K CB 1.697 34.274 32.500 0.128 0.000 1.241 130 K HN 0.276 nan 8.250 nan 0.000 0.428 131 M N 4.038 123.713 119.600 0.125 0.000 2.216 131 M HA 0.266 4.747 4.480 0.000 0.000 0.356 131 M C -0.222 176.140 176.300 0.104 0.000 1.205 131 M CA -0.659 54.718 55.300 0.129 0.000 1.122 131 M CB 0.747 33.406 32.600 0.099 0.000 1.571 131 M HN 0.490 nan 8.290 nan 0.000 0.464 132 V N 0.528 120.516 119.914 0.125 0.000 3.102 132 V HA 0.788 4.909 4.120 0.000 0.000 0.312 132 V C -0.347 175.805 176.094 0.098 0.000 1.135 132 V CA -0.699 61.644 62.300 0.073 0.000 1.022 132 V CB 2.003 33.837 31.823 0.018 0.000 1.056 132 V HN 0.781 nan 8.190 nan 0.000 0.436 133 T N 3.872 118.453 114.554 0.046 0.000 2.756 133 T HA 0.762 5.112 4.350 0.000 0.000 0.290 133 T C -0.408 174.294 174.700 0.003 0.000 0.985 133 T CA 0.100 62.236 62.100 0.062 0.000 0.955 133 T CB 0.275 69.167 68.868 0.041 0.000 0.930 133 T HN 0.624 nan 8.240 nan 0.000 0.451 134 I N 2.137 122.732 120.570 0.041 0.000 2.582 134 I HA 0.301 4.471 4.170 0.000 0.000 0.292 134 I C -0.377 175.781 176.117 0.068 0.000 1.066 134 I CA -0.893 60.344 61.300 -0.105 0.000 1.053 134 I CB 2.042 39.715 38.000 -0.545 0.000 1.241 134 I HN 0.515 nan 8.210 nan 0.000 0.421 135 D N 4.902 125.333 120.400 0.051 0.000 2.751 135 D HA -0.205 4.435 4.640 0.000 0.000 0.233 135 D C 1.117 177.505 176.300 0.147 0.000 1.149 135 D CA 1.613 55.697 54.000 0.139 0.000 0.682 135 D CB -0.898 40.026 40.800 0.208 0.000 1.068 135 D HN 1.199 nan 8.370 nan 0.000 0.429 136 G N -1.547 107.317 108.800 0.107 0.000 2.184 136 G HA2 -0.088 3.872 3.960 0.000 0.000 0.264 136 G HA3 -0.088 3.872 3.960 0.000 0.000 0.264 136 G C 0.332 175.292 174.900 0.100 0.000 0.975 136 G CA 0.751 45.905 45.100 0.091 0.000 0.642 136 G HN 1.245 nan 8.290 nan 0.000 0.536 137 A N -0.488 122.422 122.820 0.149 0.000 2.380 137 A HA 0.810 5.130 4.320 0.000 0.000 0.315 137 A C -0.138 177.538 177.584 0.152 0.000 1.101 137 A CA -0.489 51.624 52.037 0.127 0.000 0.771 137 A CB 1.179 20.255 19.000 0.125 0.000 1.287 137 A HN 0.213 nan 8.150 nan 0.000 0.436 138 Q N 0.554 120.383 119.800 0.049 0.000 2.286 138 Q HA 0.419 4.759 4.340 0.000 0.000 0.257 138 Q C -1.675 174.321 176.000 -0.006 0.000 0.941 138 Q CA 0.631 56.478 55.803 0.074 0.000 0.912 138 Q CB 0.862 29.628 28.738 0.048 0.000 1.192 138 Q HN 0.603 nan 8.270 nan 0.000 0.410 139 Y N 0.215 120.588 120.300 0.122 0.000 2.425 139 Y HA 0.298 4.848 4.550 0.000 0.000 0.344 139 Y C 0.237 176.249 175.900 0.187 0.000 0.969 139 Y CA -0.793 57.415 58.100 0.179 0.000 1.052 139 Y CB 2.145 40.734 38.460 0.215 0.000 1.215 139 Y HN 0.357 nan 8.280 nan 0.000 0.451 140 K N 5.284 125.902 120.400 0.364 0.000 2.227 140 K HA 0.539 4.859 4.320 0.000 0.000 0.280 140 K C -0.931 175.939 176.600 0.449 0.000 1.041 140 K CA -0.436 56.069 56.287 0.364 0.000 0.905 140 K CB 0.491 33.190 32.500 0.331 0.000 1.068 140 K HN 0.751 nan 8.250 nan 0.000 0.470 141 I N 2.127 122.959 120.570 0.437 0.000 2.493 141 I HA 0.702 4.872 4.170 0.000 0.000 0.298 141 I C -0.917 175.545 176.117 0.574 0.000 0.998 141 I CA -0.917 60.652 61.300 0.448 0.000 1.137 141 I CB 1.008 39.296 38.000 0.480 0.000 1.310 141 I HN 0.623 nan 8.210 nan 0.000 0.445 142 F N 2.528 122.755 119.950 0.462 0.000 2.770 142 F HA 0.674 5.201 4.527 -0.000 0.000 0.313 142 F C -1.487 174.308 175.800 -0.009 0.000 1.154 142 F CA -0.927 57.242 58.000 0.282 0.000 0.923 142 F CB 1.091 40.140 39.000 0.082 0.000 1.301 142 F HN 0.713 nan 8.300 nan 0.000 0.449 143 Q N 2.323 122.001 119.800 -0.202 0.000 2.451 143 Q HA 0.881 5.221 4.340 0.000 0.000 0.281 143 Q C -1.121 174.843 176.000 -0.061 0.000 1.099 143 Q CA -1.016 54.545 55.803 -0.404 0.000 0.806 143 Q CB 3.396 31.382 28.738 -1.254 0.000 1.419 143 Q HN 0.991 nan 8.270 nan 0.000 0.427 144 M N -0.774 118.833 119.600 0.013 0.000 2.603 144 M HA 0.590 5.070 4.480 0.000 0.000 0.275 144 M C -1.801 174.474 176.300 -0.042 0.000 1.226 144 M CA -0.966 54.338 55.300 0.007 0.000 0.870 144 M CB 2.184 34.825 32.600 0.068 0.000 1.716 144 M HN 0.473 nan 8.290 nan 0.000 0.482 145 D N 1.676 122.031 120.400 -0.075 0.000 2.341 145 D HA 0.413 5.053 4.640 0.000 0.000 0.245 145 D C -0.994 175.215 176.300 -0.151 0.000 1.106 145 D CA 0.555 54.476 54.000 -0.132 0.000 0.905 145 D CB 0.693 41.422 40.800 -0.119 0.000 1.202 145 D HN 0.551 nan 8.370 nan 0.000 0.426 146 H N -0.120 118.662 119.070 -0.480 0.000 2.894 146 H HA 0.354 4.910 4.556 0.000 0.000 0.367 146 H C -1.237 173.716 175.328 -0.626 0.000 1.144 146 H CA -0.510 55.198 56.048 -0.567 0.000 1.180 146 H CB 1.685 31.002 29.762 -0.741 0.000 1.758 146 H HN 0.194 nan 8.280 nan 0.000 0.541 147 T N 2.597 116.734 114.554 -0.695 0.000 2.786 147 T HA 0.620 4.971 4.350 0.000 0.000 0.283 147 T C 0.034 174.597 174.700 -0.227 0.000 0.992 147 T CA -0.256 61.646 62.100 -0.329 0.000 0.954 147 T CB 1.437 70.169 68.868 -0.226 0.000 0.934 147 T HN 0.833 nan 8.240 nan 0.000 0.440 148 G N 3.545 112.435 108.800 0.150 0.000 2.315 148 G HA2 0.527 4.488 3.960 0.000 0.000 0.294 148 G HA3 0.527 4.488 3.960 0.000 0.000 0.294 148 G C -3.349 171.742 174.900 0.318 0.000 1.300 148 G CA -0.961 44.290 45.100 0.251 0.000 0.843 148 G HN 0.484 nan 8.290 nan 0.000 0.527 149 P HA 0.474 nan 4.420 nan 0.000 0.272 149 P C -0.422 176.889 177.300 0.019 0.000 1.240 149 P CA 0.348 63.487 63.100 0.064 0.000 0.791 149 P CB 1.446 33.148 31.700 0.004 0.000 0.978 150 T N -0.103 114.335 114.554 -0.194 0.000 2.821 150 T HA 0.278 4.629 4.350 0.000 0.000 0.306 150 T C 1.347 175.617 174.700 -0.717 0.000 1.313 150 T CA -0.466 61.332 62.100 -0.503 0.000 1.012 150 T CB 0.797 69.400 68.868 -0.442 0.000 1.298 150 T HN 0.379 nan 8.240 nan 0.000 0.502 151 I N 0.196 119.975 120.570 -1.319 0.000 2.567 151 I HA -0.059 4.111 4.170 0.000 0.000 0.257 151 I C 1.397 177.101 176.117 -0.689 0.000 1.184 151 I CA 1.424 62.049 61.300 -1.124 0.000 1.451 151 I CB -0.227 36.730 38.000 -1.738 0.000 1.089 151 I HN 0.284 nan 8.210 nan 0.000 0.441 152 N N 1.044 119.388 118.700 -0.593 0.000 2.373 152 N HA 0.268 5.008 4.740 0.000 0.000 0.181 152 N C 0.761 176.123 175.510 -0.247 0.000 1.082 152 N CA 0.929 53.764 53.050 -0.357 0.000 0.885 152 N CB 1.072 39.377 38.487 -0.303 0.000 0.977 152 N HN 0.673 nan 8.380 nan 0.000 0.462 153 G N -1.448 107.202 108.800 -0.249 0.000 2.441 153 G HA2 0.337 4.297 3.960 0.000 0.000 0.222 153 G HA3 0.337 4.297 3.960 0.000 0.000 0.222 153 G C -0.759 174.066 174.900 -0.125 0.000 1.254 153 G CA -0.314 44.692 45.100 -0.157 0.000 0.959 153 G HN 0.251 nan 8.290 nan 0.000 0.474 154 G N -0.636 108.122 108.800 -0.070 0.000 2.531 154 G HA2 0.529 4.489 3.960 0.000 0.000 0.313 154 G HA3 0.529 4.489 3.960 0.000 0.000 0.313 154 G C 0.460 175.361 174.900 0.002 0.000 1.238 154 G CA 0.776 45.858 45.100 -0.030 0.000 0.994 154 G HN 1.452 nan 8.290 nan 0.000 0.493 155 S N 0.527 116.247 115.700 0.033 0.000 4.357 155 S HA -0.059 4.411 4.470 0.000 0.000 0.524 155 S C 0.431 175.069 174.600 0.063 0.000 1.014 155 S CA 1.304 59.540 58.200 0.061 0.000 1.149 155 S CB -0.799 62.422 63.200 0.035 0.000 0.837 155 S HN 0.643 nan 8.310 nan 0.000 0.497 156 E N 2.104 122.381 120.200 0.128 0.000 2.433 156 E HA 0.536 4.886 4.350 0.000 0.000 0.273 156 E C -1.169 175.554 176.600 0.206 0.000 0.950 156 E CA -1.179 55.300 56.400 0.132 0.000 0.796 156 E CB 1.066 30.832 29.700 0.110 0.000 1.330 156 E HN 0.230 nan 8.360 nan 0.000 0.455 157 T N 1.845 116.475 114.554 0.125 0.000 2.744 157 T HA 0.475 4.826 4.350 0.000 0.000 0.291 157 T C -0.796 173.986 174.700 0.137 0.000 0.957 157 T CA -0.443 61.684 62.100 0.045 0.000 1.002 157 T CB -0.291 68.562 68.868 -0.025 0.000 0.919 157 T HN 0.398 nan 8.240 nan 0.000 0.468 158 F N 0.604 120.568 119.950 0.023 0.000 2.814 158 F HA 0.828 5.355 4.527 0.000 0.000 0.353 158 F C -0.622 175.157 175.800 -0.035 0.000 1.177 158 F CA -1.549 56.453 58.000 0.004 0.000 1.036 158 F CB 1.094 40.121 39.000 0.045 0.000 1.455 158 F HN -0.055 nan 8.300 nan 0.000 0.520 159 K N 0.897 121.351 120.400 0.091 0.000 2.156 159 K HA 0.434 4.754 4.320 0.000 0.000 0.254 159 K C -1.354 175.126 176.600 -0.199 0.000 0.950 159 K CA -0.610 55.611 56.287 -0.111 0.000 0.849 159 K CB 1.891 34.327 32.500 -0.107 0.000 1.100 159 K HN 0.771 nan 8.250 nan 0.000 0.434 160 Q N 1.768 121.429 119.800 -0.233 0.000 2.333 160 Q HA 0.371 4.711 4.340 0.000 0.000 0.267 160 Q C -1.098 174.715 176.000 -0.311 0.000 1.012 160 Q CA -0.849 54.737 55.803 -0.362 0.000 0.824 160 Q CB 1.558 30.159 28.738 -0.229 0.000 1.290 160 Q HN 0.320 nan 8.270 nan 0.000 0.449 161 Y N 1.449 121.264 120.300 -0.808 0.000 2.360 161 Y HA 0.508 5.057 4.550 -0.000 0.000 0.337 161 Y C -0.569 174.638 175.900 -1.155 0.000 1.039 161 Y CA -1.515 55.978 58.100 -1.011 0.000 1.109 161 Y CB 0.755 38.424 38.460 -1.319 0.000 1.201 161 Y HN 0.479 nan 8.280 nan 0.000 0.458 162 F N 0.505 120.086 119.950 -0.616 0.000 2.540 162 F HA 0.552 5.079 4.527 -0.000 0.000 0.317 162 F C -0.110 175.645 175.800 -0.076 0.000 1.104 162 F CA -0.681 57.045 58.000 -0.458 0.000 0.913 162 F CB 2.157 40.461 39.000 -1.161 0.000 1.170 162 F HN 0.196 nan 8.300 nan 0.000 0.450 163 S N 2.202 118.215 115.700 0.521 0.000 2.552 163 S HA 0.661 5.132 4.470 0.000 0.000 0.314 163 S C -0.902 174.020 174.600 0.536 0.000 1.099 163 S CA -0.711 57.839 58.200 0.583 0.000 1.070 163 S CB 1.702 65.285 63.200 0.639 0.000 0.998 163 S HN 0.304 nan 8.310 nan 0.000 0.474 164 V N 4.029 124.244 119.914 0.501 0.000 2.378 164 V HA 0.411 4.532 4.120 0.000 0.000 0.288 164 V C 0.414 176.687 176.094 0.298 0.000 1.016 164 V CA -0.826 61.711 62.300 0.396 0.000 0.840 164 V CB 1.247 33.241 31.823 0.284 0.000 0.994 164 V HN 0.781 nan 8.190 nan 0.000 0.431 165 R N 3.321 123.900 120.500 0.133 0.000 2.489 165 R HA 0.109 4.449 4.340 0.000 0.000 0.287 165 R C 0.975 177.229 176.300 -0.078 0.000 1.053 165 R CA -0.191 55.674 56.100 -0.392 0.000 1.036 165 R CB 0.674 30.784 30.300 -0.317 0.000 0.966 165 R HN 0.657 nan 8.270 nan 0.000 0.432 166 Q N 1.976 121.699 119.800 -0.128 0.000 2.187 166 Q HA -0.120 4.220 4.340 0.000 0.000 0.199 166 Q C 0.173 176.182 176.000 0.015 0.000 0.957 166 Q CA 1.183 56.994 55.803 0.014 0.000 0.857 166 Q CB 0.183 28.929 28.738 0.015 0.000 0.929 166 Q HN 0.607 nan 8.270 nan 0.000 0.453 167 Q N 1.460 121.238 119.800 -0.037 0.000 2.465 167 Q HA 0.189 4.529 4.340 0.000 0.000 0.237 167 Q C -1.010 174.982 176.000 -0.013 0.000 1.051 167 Q CA -0.221 55.570 55.803 -0.019 0.000 0.874 167 Q CB 0.516 29.244 28.738 -0.016 0.000 1.207 167 Q HN -0.089 nan 8.270 nan 0.000 0.508 168 K N 3.134 123.523 120.400 -0.018 0.000 2.527 168 K HA -0.019 4.301 4.320 0.000 0.000 0.278 168 K C -0.100 176.523 176.600 0.039 0.000 0.981 168 K CA 0.784 57.068 56.287 -0.005 0.000 1.009 168 K CB 0.398 32.829 32.500 -0.114 0.000 0.895 168 K HN 0.664 nan 8.250 nan 0.000 0.493 169 R N -0.804 119.762 120.500 0.110 0.000 2.733 169 R HA 0.294 4.635 4.340 0.000 0.000 0.272 169 R C -0.511 175.925 176.300 0.226 0.000 1.029 169 R CA -0.854 55.324 56.100 0.130 0.000 0.888 169 R CB 0.963 31.328 30.300 0.108 0.000 1.251 169 R HN 0.583 nan 8.270 nan 0.000 0.464 170 T N -2.498 112.169 114.554 0.187 0.000 3.145 170 T HA 0.270 4.621 4.350 0.000 0.000 0.281 170 T C -0.211 174.524 174.700 0.058 0.000 1.003 170 T CA 0.210 62.471 62.100 0.267 0.000 0.901 170 T CB -0.213 68.795 68.868 0.235 0.000 1.112 170 T HN 0.742 nan 8.240 nan 0.000 0.535 171 S N -1.025 114.529 115.700 -0.243 0.000 2.537 171 S HA 0.865 5.335 4.470 0.000 0.000 0.271 171 S C -0.272 173.955 174.600 -0.623 0.000 1.148 171 S CA -0.253 57.520 58.200 -0.712 0.000 0.868 171 S CB 1.628 64.646 63.200 -0.302 0.000 1.115 171 S HN 1.365 nan 8.310 nan 0.000 0.461 172 G N 1.087 109.449 108.800 -0.731 0.000 2.356 172 G HA2 0.245 4.205 3.960 0.000 0.000 0.288 172 G HA3 0.245 4.205 3.960 0.000 0.000 0.288 172 G C -1.799 173.120 174.900 0.032 0.000 1.302 172 G CA -0.777 44.215 45.100 -0.181 0.000 0.887 172 G HN 1.190 nan 8.290 nan 0.000 0.521 173 H N -0.096 119.029 119.070 0.090 0.000 2.473 173 H HA 0.707 5.263 4.556 0.000 0.000 0.327 173 H C -0.712 174.730 175.328 0.190 0.000 1.105 173 H CA -0.285 55.858 56.048 0.159 0.000 1.280 173 H CB 1.065 30.913 29.762 0.144 0.000 1.450 173 H HN 0.405 nan 8.280 nan 0.000 0.492 174 I N 4.160 124.454 120.570 -0.459 0.000 2.436 174 I HA 0.056 4.227 4.170 0.000 0.000 0.289 174 I C 0.093 175.802 176.117 -0.680 0.000 1.010 174 I CA -0.638 60.442 61.300 -0.368 0.000 1.098 174 I CB 2.023 39.923 38.000 -0.167 0.000 1.266 174 I HN 0.536 nan 8.210 nan 0.000 0.434 175 T N 5.738 120.026 114.554 -0.444 0.000 3.414 175 T HA 0.096 4.446 4.350 0.000 0.000 0.304 175 T C 1.523 175.947 174.700 -0.459 0.000 1.241 175 T CA -0.304 61.533 62.100 -0.438 0.000 1.076 175 T CB 0.404 69.148 68.868 -0.206 0.000 1.134 175 T HN 0.359 nan 8.240 nan 0.000 0.759 176 V N 2.663 122.228 119.914 -0.582 0.000 2.324 176 V HA -0.233 3.887 4.120 0.000 0.000 0.250 176 V C 2.722 178.148 176.094 -1.114 0.000 1.060 176 V CA 2.431 64.268 62.300 -0.773 0.000 1.042 176 V CB -0.826 30.543 31.823 -0.757 0.000 0.650 176 V HN 0.906 nan 8.190 nan 0.000 0.450 177 S N -0.254 114.917 115.700 -0.881 0.000 2.399 177 S HA -0.248 4.222 4.470 0.000 0.000 0.231 177 S C 1.625 175.934 174.600 -0.484 0.000 1.022 177 S CA 1.588 59.396 58.200 -0.653 0.000 0.983 177 S CB -0.502 62.451 63.200 -0.411 0.000 0.803 177 S HN 0.576 nan 8.310 nan 0.000 0.480 178 D N 1.323 121.432 120.400 -0.486 0.000 2.144 178 D HA -0.017 4.623 4.640 0.000 0.000 0.200 178 D C 1.793 177.746 176.300 -0.579 0.000 0.978 178 D CA 1.166 54.907 54.000 -0.433 0.000 0.833 178 D CB -0.492 40.068 40.800 -0.399 0.000 0.961 178 D HN 0.576 nan 8.370 nan 0.000 0.470 179 H N -0.501 118.135 119.070 -0.723 0.000 2.321 179 H HA -0.079 4.477 4.556 0.000 0.000 0.300 179 H C 1.815 176.448 175.328 -1.159 0.000 1.087 179 H CA 1.098 56.541 56.048 -1.009 0.000 1.319 179 H CB -0.198 28.888 29.762 -1.127 0.000 1.379 179 H HN 0.094 nan 8.280 nan 0.000 0.501 180 F N 1.238 120.712 119.950 -0.794 0.000 2.126 180 F HA -0.148 4.379 4.527 0.001 0.000 0.299 180 F C 2.193 177.816 175.800 -0.296 0.000 1.096 180 F CA 1.180 58.909 58.000 -0.453 0.000 1.255 180 F CB -0.756 38.077 39.000 -0.279 0.000 0.997 180 F HN 0.113 nan 8.300 nan 0.000 0.479 181 K N -0.135 120.187 120.400 -0.129 0.000 2.097 181 K HA -0.148 4.172 4.320 0.000 0.000 0.205 181 K C 1.963 178.455 176.600 -0.180 0.000 1.050 181 K CA 1.144 57.352 56.287 -0.132 0.000 0.938 181 K CB -0.140 32.272 32.500 -0.148 0.000 0.718 181 K HN 0.143 nan 8.250 nan 0.000 0.442 182 E N 0.004 120.029 120.200 -0.292 0.000 2.072 182 E HA -0.171 4.179 4.350 0.000 0.000 0.191 182 E C 1.883 178.337 176.600 -0.243 0.000 0.985 182 E CA 0.946 57.179 56.400 -0.279 0.000 0.801 182 E CB -0.101 29.401 29.700 -0.329 0.000 0.750 182 E HN 0.403 nan 8.360 nan 0.000 0.452 183 W N 0.918 122.060 121.300 -0.264 0.000 2.358 183 W HA -0.020 4.641 4.660 0.001 0.000 0.303 183 W C 2.449 178.665 176.519 -0.505 0.000 1.208 183 W CA 0.818 57.874 57.345 -0.482 0.000 1.274 183 W CB -1.364 28.103 29.460 0.010 0.000 1.138 183 W HN 0.072 nan 8.180 nan 0.000 0.515 184 A N 0.371 123.182 122.820 -0.015 0.000 1.972 184 A HA -0.196 4.124 4.320 0.000 0.000 0.219 184 A C 2.039 179.537 177.584 -0.144 0.000 1.169 184 A CA 1.689 53.697 52.037 -0.049 0.000 0.635 184 A CB -0.700 18.285 19.000 -0.024 0.000 0.810 184 A HN 0.264 nan 8.150 nan 0.000 0.446 185 K N -0.556 119.730 120.400 -0.190 0.000 2.362 185 K HA -0.087 4.233 4.320 0.000 0.000 0.200 185 K C 1.533 177.987 176.600 -0.243 0.000 1.046 185 K CA 0.890 57.068 56.287 -0.181 0.000 0.952 185 K CB 0.003 32.407 32.500 -0.160 0.000 0.753 185 K HN 0.430 nan 8.250 nan 0.000 0.466 186 Q N -0.721 118.805 119.800 -0.456 0.000 2.472 186 Q HA 0.014 4.354 4.340 0.000 0.000 0.208 186 Q C 1.146 176.949 176.000 -0.328 0.000 0.958 186 Q CA 0.885 56.350 55.803 -0.563 0.000 0.932 186 Q CB 0.539 28.464 28.738 -1.356 0.000 1.007 186 Q HN 0.505 nan 8.270 nan 0.000 0.508 187 G N -0.086 108.594 108.800 -0.201 0.000 2.141 187 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 187 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 187 G C -0.568 174.445 174.900 0.189 0.000 0.982 187 G CA -0.154 44.952 45.100 0.010 0.000 0.662 187 G HN 0.129 nan 8.290 nan 0.000 0.527 188 W N 0.998 122.285 121.300 -0.021 0.000 2.238 188 W HA 0.623 5.283 4.660 -0.000 0.000 0.321 188 W C 1.004 177.581 176.519 0.096 0.000 1.293 188 W CA -1.000 56.330 57.345 -0.025 0.000 1.204 188 W CB 0.072 29.329 29.460 -0.338 0.000 1.167 188 W HN 0.499 nan 8.180 nan 0.000 0.553 189 G N 3.897 112.929 108.800 0.388 0.000 2.380 189 G HA2 0.383 4.343 3.960 0.000 0.000 0.242 189 G HA3 0.383 4.343 3.960 0.000 0.000 0.242 189 G C -0.582 174.513 174.900 0.325 0.000 1.298 189 G CA -0.523 44.742 45.100 0.275 0.000 0.878 189 G HN 0.325 nan 8.290 nan 0.000 0.542 190 I N 2.816 123.461 120.570 0.126 0.000 2.411 190 I HA 0.343 4.513 4.170 0.000 0.000 0.284 190 I C 0.934 176.952 176.117 -0.165 0.000 1.012 190 I CA -0.455 60.786 61.300 -0.098 0.000 1.119 190 I CB 0.913 38.762 38.000 -0.251 0.000 1.261 190 I HN 0.580 nan 8.210 nan 0.000 0.448 191 G N 5.722 114.437 108.800 -0.143 0.000 2.574 191 G HA2 0.262 4.222 3.960 0.000 0.000 0.248 191 G HA3 0.262 4.222 3.960 0.000 0.000 0.248 191 G C -0.003 174.826 174.900 -0.118 0.000 1.422 191 G CA -0.504 44.563 45.100 -0.054 0.000 1.051 191 G HN 0.534 nan 8.290 nan 0.000 0.560 192 N N -0.100 118.609 118.700 0.016 0.000 2.514 192 N HA 0.213 4.953 4.740 0.000 0.000 0.277 192 N C -0.427 175.172 175.510 0.149 0.000 1.126 192 N CA -0.506 52.578 53.050 0.056 0.000 0.978 192 N CB 1.697 40.234 38.487 0.084 0.000 1.106 192 N HN 0.227 nan 8.380 nan 0.000 0.461 193 L N 3.512 124.824 121.223 0.148 0.000 2.433 193 L HA 0.031 4.371 4.340 0.000 0.000 0.275 193 L C 0.737 177.764 176.870 0.261 0.000 1.128 193 L CA 0.323 55.268 54.840 0.175 0.000 0.875 193 L CB -0.194 41.815 42.059 -0.085 0.000 1.171 193 L HN 0.526 nan 8.230 nan 0.000 0.463 194 Y N 4.879 125.288 120.300 0.181 0.000 2.201 194 Y HA 0.128 4.678 4.550 0.001 0.000 0.292 194 Y C 0.702 176.721 175.900 0.198 0.000 1.119 194 Y CA 1.235 59.424 58.100 0.149 0.000 1.127 194 Y CB 0.419 38.935 38.460 0.093 0.000 1.019 194 Y HN 0.716 nan 8.280 nan 0.000 0.514 195 E N -1.100 119.251 120.200 0.251 0.000 2.423 195 E HA 0.515 4.866 4.350 0.000 0.000 0.280 195 E C -2.036 174.722 176.600 0.264 0.000 1.030 195 E CA -0.990 55.545 56.400 0.224 0.000 0.812 195 E CB 1.930 31.684 29.700 0.090 0.000 1.313 195 E HN -0.168 nan 8.360 nan 0.000 0.456 196 V N 0.543 120.650 119.914 0.322 0.000 2.409 196 V HA 0.758 4.878 4.120 0.000 0.000 0.290 196 V C -0.597 175.632 176.094 0.226 0.000 1.017 196 V CA -0.139 62.327 62.300 0.277 0.000 0.841 196 V CB 0.833 32.802 31.823 0.243 0.000 1.003 196 V HN 0.850 nan 8.190 nan 0.000 0.426 197 A N 4.504 127.416 122.820 0.153 0.000 2.413 197 A HA 0.943 5.263 4.320 0.000 0.000 0.307 197 A C -1.348 176.292 177.584 0.094 0.000 1.087 197 A CA -0.695 51.423 52.037 0.136 0.000 0.750 197 A CB 1.806 20.893 19.000 0.146 0.000 1.296 197 A HN 0.780 nan 8.150 nan 0.000 0.423 198 L N 1.576 122.857 121.223 0.096 0.000 2.289 198 L HA 0.616 4.956 4.340 0.000 0.000 0.285 198 L C -0.358 176.577 176.870 0.108 0.000 1.049 198 L CA -0.032 54.853 54.840 0.076 0.000 0.804 198 L CB 1.080 43.200 42.059 0.101 0.000 1.195 198 L HN 0.793 nan 8.230 nan 0.000 0.428 199 N N 3.695 122.419 118.700 0.039 0.000 2.352 199 N HA 0.769 5.509 4.740 0.000 0.000 0.291 199 N C -1.600 173.902 175.510 -0.013 0.000 1.040 199 N CA -0.301 52.727 53.050 -0.037 0.000 0.864 199 N CB 1.981 40.344 38.487 -0.207 0.000 1.440 199 N HN 0.736 nan 8.380 nan 0.000 0.483 200 A N 2.516 125.348 122.820 0.020 0.000 2.303 200 A HA 0.626 4.946 4.320 0.000 0.000 0.320 200 A C -0.655 176.844 177.584 -0.142 0.000 1.192 200 A CA -0.516 51.500 52.037 -0.034 0.000 0.821 200 A CB 0.683 19.746 19.000 0.105 0.000 1.188 200 A HN 0.733 nan 8.150 nan 0.000 0.492 201 E N 1.098 121.210 120.200 -0.148 0.000 2.272 201 E HA 0.602 4.952 4.350 0.000 0.000 0.269 201 E C -0.455 176.098 176.600 -0.079 0.000 0.877 201 E CA -0.597 55.743 56.400 -0.100 0.000 0.755 201 E CB 2.230 31.943 29.700 0.021 0.000 1.192 201 E HN 0.871 nan 8.360 nan 0.000 0.422 202 G N 2.958 111.724 108.800 -0.056 0.000 2.662 202 G HA2 0.379 4.339 3.960 0.000 0.000 0.302 202 G HA3 0.379 4.339 3.960 0.000 0.000 0.302 202 G C -1.945 173.164 174.900 0.347 0.000 1.389 202 G CA -0.552 44.608 45.100 0.100 0.000 0.998 202 G HN 0.416 nan 8.290 nan 0.000 0.502 203 W N 3.833 125.258 121.300 0.209 0.000 2.475 203 W HA 0.376 5.036 4.660 0.001 0.000 0.320 203 W C 0.024 176.647 176.519 0.173 0.000 1.022 203 W CA -0.672 56.775 57.345 0.171 0.000 1.240 203 W CB 0.990 30.521 29.460 0.118 0.000 1.328 203 W HN 0.817 nan 8.180 nan 0.000 0.439 204 Q N 2.827 122.408 119.800 -0.365 0.000 2.453 204 Q HA -0.258 4.083 4.340 0.000 0.000 0.294 204 Q C -0.162 175.845 176.000 0.011 0.000 1.295 204 Q CA 1.469 57.096 55.803 -0.293 0.000 0.853 204 Q CB -1.654 26.808 28.738 -0.460 0.000 1.193 204 Q HN 0.497 nan 8.270 nan 0.000 0.461 205 S N -2.359 113.439 115.700 0.163 0.000 2.685 205 S HA 0.839 5.310 4.470 0.000 0.000 0.282 205 S C -0.547 174.212 174.600 0.265 0.000 1.159 205 S CA -0.708 57.644 58.200 0.253 0.000 0.833 205 S CB 2.770 66.221 63.200 0.417 0.000 1.151 205 S HN 0.087 nan 8.310 nan 0.000 0.485 206 S N -0.846 114.867 115.700 0.022 0.000 2.570 206 S HA 1.006 5.476 4.470 0.000 0.000 0.286 206 S C -0.006 174.123 174.600 -0.785 0.000 1.099 206 S CA -0.257 57.687 58.200 -0.427 0.000 0.913 206 S CB 1.539 64.567 63.200 -0.286 0.000 1.085 206 S HN 1.500 nan 8.310 nan 0.000 0.480 207 G N -0.186 107.622 108.800 -1.652 0.000 2.427 207 G HA2 0.573 4.533 3.960 0.000 0.000 0.306 207 G HA3 0.573 4.533 3.960 0.000 0.000 0.306 207 G C -2.095 171.967 174.900 -1.397 0.000 1.280 207 G CA -0.150 44.113 45.100 -1.395 0.000 0.837 207 G HN 1.046 nan 8.290 nan 0.000 0.482 208 V N -0.876 118.615 119.914 -0.705 0.000 2.932 208 V HA 0.856 4.976 4.120 0.000 0.000 0.307 208 V C -1.130 175.125 176.094 0.268 0.000 1.147 208 V CA 0.090 62.295 62.300 -0.159 0.000 0.951 208 V CB 1.729 33.487 31.823 -0.109 0.000 1.031 208 V HN 2.302 nan 8.190 nan 0.000 0.426 209 A N 3.995 127.066 122.820 0.418 0.000 2.410 209 A HA 0.684 5.004 4.320 0.000 0.000 0.289 209 A C -1.187 176.470 177.584 0.121 0.000 1.200 209 A CA -0.384 51.868 52.037 0.358 0.000 0.751 209 A CB 1.116 20.366 19.000 0.416 0.000 1.161 209 A HN 0.835 nan 8.150 nan 0.000 0.459 210 D N 2.862 123.297 120.400 0.058 0.000 2.467 210 D HA 0.379 5.019 4.640 0.000 0.000 0.220 210 D C -0.722 175.519 176.300 -0.099 0.000 1.103 210 D CA 0.024 54.006 54.000 -0.030 0.000 0.886 210 D CB 1.080 41.887 40.800 0.011 0.000 1.025 210 D HN 0.148 nan 8.370 nan 0.000 0.514 211 V N 4.540 124.281 119.914 -0.288 0.000 2.322 211 V HA 0.138 4.258 4.120 0.000 0.000 0.258 211 V C 1.719 177.725 176.094 -0.148 0.000 1.074 211 V CA -0.035 62.097 62.300 -0.279 0.000 0.909 211 V CB 0.454 31.895 31.823 -0.637 0.000 1.090 211 V HN 0.691 nan 8.190 nan 0.000 0.486 212 T N 1.804 116.325 114.554 -0.054 0.000 3.067 212 T HA 0.241 4.591 4.350 0.000 0.000 0.257 212 T C 0.348 175.047 174.700 -0.001 0.000 1.105 212 T CA 0.373 62.461 62.100 -0.021 0.000 1.104 212 T CB 0.297 69.160 68.868 -0.008 0.000 0.925 212 T HN 0.339 nan 8.240 nan 0.000 0.498 213 L N 0.741 121.970 121.223 0.010 0.000 2.438 213 L HA 0.716 5.056 4.340 0.000 0.000 0.270 213 L C -2.137 174.772 176.870 0.065 0.000 0.972 213 L CA -1.390 53.468 54.840 0.031 0.000 0.831 213 L CB 2.196 44.271 42.059 0.026 0.000 1.273 213 L HN 0.191 nan 8.230 nan 0.000 0.405 214 L N 4.566 125.816 121.223 0.046 0.000 2.639 214 L HA 0.579 4.919 4.340 0.000 0.000 0.264 214 L C -1.933 174.926 176.870 -0.020 0.000 0.948 214 L CA -0.016 54.858 54.840 0.057 0.000 0.912 214 L CB 1.798 43.890 42.059 0.054 0.000 1.294 214 L HN 0.562 nan 8.230 nan 0.000 0.412 215 D N 3.264 123.718 120.400 0.090 0.000 2.757 215 D HA 0.708 5.348 4.640 0.000 0.000 0.249 215 D C -1.518 174.938 176.300 0.259 0.000 1.168 215 D CA -0.029 54.067 54.000 0.160 0.000 0.870 215 D CB 2.450 43.393 40.800 0.240 0.000 1.411 215 D HN 0.275 nan 8.370 nan 0.000 0.525 216 V N 4.505 124.624 119.914 0.341 0.000 2.604 216 V HA 0.694 4.814 4.120 0.000 0.000 0.305 216 V C -0.821 175.517 176.094 0.407 0.000 1.043 216 V CA -0.766 61.719 62.300 0.308 0.000 0.888 216 V CB 1.100 33.123 31.823 0.332 0.000 0.995 216 V HN 0.568 nan 8.190 nan 0.000 0.429 217 Y N 1.088 121.536 120.300 0.247 0.000 2.638 217 Y HA 0.863 5.413 4.550 0.001 0.000 0.335 217 Y C -0.386 175.669 175.900 0.258 0.000 1.155 217 Y CA -0.950 57.285 58.100 0.224 0.000 1.046 217 Y CB 1.544 40.129 38.460 0.208 0.000 1.303 217 Y HN 0.647 nan 8.280 nan 0.000 0.460 218 T N -0.872 113.943 114.554 0.435 0.000 2.924 218 T HA 0.907 5.257 4.350 0.000 0.000 0.291 218 T C -0.661 174.321 174.700 0.470 0.000 1.045 218 T CA -0.534 61.818 62.100 0.420 0.000 1.015 218 T CB 1.983 71.094 68.868 0.405 0.000 1.103 218 T HN 0.886 nan 8.240 nan 0.000 0.496 219 T N 0.000 114.816 114.554 0.436 0.000 3.816 219 T HA 0.000 4.350 4.350 0.000 0.000 0.228 219 T CA 0.000 62.276 62.100 0.293 0.000 1.349 219 T CB 0.000 69.000 68.868 0.219 0.000 0.612 219 T HN 0.000 nan 8.240 nan 0.000 0.658