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 3c09_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScKASGYTFT SHWMHWVRQA PGQGLEWIGE DATA SEQUENCE FNPSNGRTNY NEKFKSKATM TVDTSTNTAY MELSSLRSED TAVYYcASRD DATA SEQUENCE YDYAGRYFDY WGQGTLVTVS SASTKGPSVF PLAPSXXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 2 V N 2.795 122.639 119.914 -0.117 0.000 2.493 2 V HA 0.431 4.544 4.120 -0.011 0.000 0.292 2 V C -0.133 175.863 176.094 -0.165 0.000 1.016 2 V CA 0.527 62.678 62.300 -0.248 0.000 1.097 2 V CB 0.124 31.388 31.823 -0.932 0.000 0.947 2 V HN 0.631 nan 8.190 nan 0.000 0.479 3 Q N 4.480 124.259 119.800 -0.036 0.000 2.379 3 Q HA 0.707 5.040 4.340 -0.011 0.000 0.278 3 Q C -1.446 174.582 176.000 0.048 0.000 1.068 3 Q CA -0.788 55.022 55.803 0.012 0.000 0.816 3 Q CB 3.031 31.778 28.738 0.015 0.000 1.387 3 Q HN 0.662 nan 8.270 nan 0.000 0.413 4 L N 1.820 123.076 121.223 0.055 0.000 2.372 4 L HA 0.531 4.865 4.340 -0.011 0.000 0.273 4 L C -0.991 175.898 176.870 0.032 0.000 0.989 4 L CA -0.876 53.990 54.840 0.044 0.000 0.841 4 L CB 1.729 43.814 42.059 0.043 0.000 1.225 4 L HN 0.301 nan 8.230 nan 0.000 0.414 5 V N 3.294 123.210 119.914 0.004 0.000 2.311 5 V HA 0.300 4.413 4.120 -0.011 0.000 0.275 5 V C 0.112 176.203 176.094 -0.006 0.000 1.022 5 V CA -0.507 61.796 62.300 0.004 0.000 0.830 5 V CB 1.097 32.915 31.823 -0.008 0.000 1.012 5 V HN 0.728 nan 8.190 nan 0.000 0.452 6 Q N 2.157 121.970 119.800 0.021 0.000 2.227 6 Q HA 0.439 4.772 4.340 -0.011 0.000 0.245 6 Q C 0.620 176.639 176.000 0.033 0.000 0.926 6 Q CA -0.340 55.484 55.803 0.036 0.000 0.895 6 Q CB 1.802 30.586 28.738 0.076 0.000 1.230 6 Q HN 0.842 nan 8.270 nan 0.000 0.450 7 S N 0.681 116.405 115.700 0.040 0.000 2.572 7 S HA 0.137 4.600 4.470 -0.011 0.000 0.267 7 S C 0.533 175.149 174.600 0.027 0.000 1.361 7 S CA -0.169 58.048 58.200 0.029 0.000 1.009 7 S CB 0.395 63.618 63.200 0.038 0.000 0.888 7 S HN 0.689 nan 8.310 nan 0.000 0.553 8 G N 0.542 109.349 108.800 0.012 0.000 2.636 8 G HA2 0.514 4.467 3.960 -0.011 0.000 0.246 8 G HA3 0.514 4.467 3.960 -0.011 0.000 0.246 8 G C 0.320 175.223 174.900 0.004 0.000 1.216 8 G CA -0.362 44.737 45.100 -0.001 0.000 0.854 8 G HN 1.288 nan 8.290 nan 0.000 0.572 9 A N 0.243 123.058 122.820 -0.008 0.000 2.386 9 A HA 0.602 4.915 4.320 -0.011 0.000 0.246 9 A C 0.481 178.065 177.584 -0.000 0.000 1.089 9 A CA 0.172 52.210 52.037 0.002 0.000 0.790 9 A CB 0.222 19.217 19.000 -0.009 0.000 1.042 9 A HN 0.898 nan 8.150 nan 0.000 0.497 10 E N -0.781 119.433 120.200 0.023 0.000 2.423 10 E HA 0.543 4.886 4.350 -0.011 0.000 0.280 10 E C -1.686 174.953 176.600 0.066 0.000 1.030 10 E CA -0.886 55.534 56.400 0.034 0.000 0.812 10 E CB 1.561 31.276 29.700 0.026 0.000 1.313 10 E HN 0.662 nan 8.360 nan 0.000 0.456 11 V N 0.962 120.931 119.914 0.093 0.000 2.581 11 V HA 0.606 4.720 4.120 -0.011 0.000 0.303 11 V C -1.337 174.824 176.094 0.111 0.000 1.041 11 V CA -0.338 62.046 62.300 0.140 0.000 0.907 11 V CB 1.407 33.370 31.823 0.234 0.000 0.994 11 V HN 0.581 nan 8.190 nan 0.000 0.442 12 K N 4.330 124.796 120.400 0.111 0.000 2.464 12 K HA 0.599 4.912 4.320 -0.011 0.000 0.253 12 K C -0.411 176.237 176.600 0.080 0.000 0.933 12 K CA -0.569 55.765 56.287 0.078 0.000 0.801 12 K CB 1.852 34.386 32.500 0.056 0.000 1.271 12 K HN 0.827 nan 8.250 nan 0.000 0.430 13 K N 2.283 122.718 120.400 0.057 0.000 2.144 13 K HA 0.449 4.763 4.320 -0.011 0.000 0.270 13 K C -2.565 174.060 176.600 0.041 0.000 1.005 13 K CA -1.645 54.670 56.287 0.047 0.000 0.932 13 K CB -0.421 32.097 32.500 0.031 0.000 1.021 13 K HN 0.256 nan 8.250 nan 0.000 0.462 14 P HA 0.209 nan 4.420 nan 0.000 0.265 14 P C 0.994 178.310 177.300 0.026 0.000 1.193 14 P CA 1.624 64.746 63.100 0.037 0.000 0.765 14 P CB 0.936 32.657 31.700 0.036 0.000 0.823 15 G N 1.338 110.151 108.800 0.023 0.000 2.339 15 G HA2 -0.117 3.837 3.960 -0.011 0.000 0.209 15 G HA3 -0.117 3.837 3.960 -0.011 0.000 0.209 15 G C 0.510 175.416 174.900 0.010 0.000 1.015 15 G CA 0.044 45.153 45.100 0.014 0.000 0.635 15 G HN 0.822 nan 8.290 nan 0.000 0.499 16 A N 0.420 123.248 122.820 0.013 0.000 2.325 16 A HA 0.799 5.113 4.320 -0.011 0.000 0.260 16 A C 1.129 178.712 177.584 -0.002 0.000 1.133 16 A CA 1.306 53.347 52.037 0.006 0.000 0.801 16 A CB 0.277 19.284 19.000 0.012 0.000 1.092 16 A HN 2.020 nan 8.150 nan 0.000 0.504 17 S N -1.921 113.772 115.700 -0.011 0.000 2.776 17 S HA 0.770 5.233 4.470 -0.011 0.000 0.306 17 S C -0.531 174.049 174.600 -0.034 0.000 1.114 17 S CA -0.053 58.131 58.200 -0.027 0.000 0.973 17 S CB 1.225 64.405 63.200 -0.033 0.000 1.250 17 S HN 2.176 nan 8.310 nan 0.000 0.549 18 V N -0.550 119.328 119.914 -0.059 0.000 2.871 18 V HA 0.664 4.777 4.120 -0.011 0.000 0.283 18 V C -1.195 174.844 176.094 -0.093 0.000 1.422 18 V CA 0.070 62.331 62.300 -0.065 0.000 0.943 18 V CB 1.241 33.022 31.823 -0.070 0.000 1.125 18 V HN 1.470 nan 8.190 nan 0.000 0.440 19 K N 5.131 125.496 120.400 -0.057 0.000 2.367 19 K HA 0.804 5.117 4.320 -0.011 0.000 0.263 19 K C -0.900 175.705 176.600 0.008 0.000 1.000 19 K CA -0.134 56.128 56.287 -0.040 0.000 0.891 19 K CB 1.579 34.073 32.500 -0.010 0.000 1.117 19 K HN 1.114 nan 8.250 nan 0.000 0.443 20 V N 3.088 122.964 119.914 -0.062 0.000 2.406 20 V HA 0.401 4.514 4.120 -0.011 0.000 0.272 20 V C 0.838 176.974 176.094 0.071 0.000 1.043 20 V CA -0.423 61.870 62.300 -0.011 0.000 0.915 20 V CB 0.906 32.688 31.823 -0.069 0.000 0.988 20 V HN 0.994 nan 8.190 nan 0.000 0.466 21 S N 4.110 119.853 115.700 0.071 0.000 2.687 21 S HA 0.596 5.060 4.470 -0.011 0.000 0.283 21 S C -0.380 174.218 174.600 -0.004 0.000 1.170 21 S CA -0.661 57.479 58.200 -0.100 0.000 1.008 21 S CB 1.724 64.824 63.200 -0.166 0.000 1.026 21 S HN 0.925 nan 8.310 nan 0.000 0.541 22 c N 1.913 120.430 118.600 -0.139 0.000 3.027 22 c HA 0.742 5.306 4.570 -0.011 0.000 0.350 22 c C -0.021 173.964 174.090 -0.175 0.000 1.042 22 c CA -0.088 56.186 56.329 -0.092 0.000 1.350 22 c CB -0.471 41.989 42.510 -0.084 0.000 1.809 22 c HN 1.219 nan 8.230 nan 0.000 0.513 23 K N 3.076 123.384 120.400 -0.153 0.000 2.310 23 K HA 0.710 5.024 4.320 -0.011 0.000 0.290 23 K C 0.259 176.773 176.600 -0.143 0.000 1.077 23 K CA 0.491 56.668 56.287 -0.184 0.000 0.922 23 K CB 0.792 33.208 32.500 -0.140 0.000 1.057 23 K HN 1.660 nan 8.250 nan 0.000 0.479 24 A N 2.229 124.923 122.820 -0.209 0.000 2.343 24 A HA 0.625 4.939 4.320 -0.011 0.000 0.305 24 A C 0.731 178.247 177.584 -0.114 0.000 1.308 24 A CA 0.329 52.319 52.037 -0.078 0.000 0.949 24 A CB -0.492 18.495 19.000 -0.022 0.000 1.148 24 A HN 1.308 nan 8.150 nan 0.000 0.545 25 S N 0.777 116.472 115.700 -0.010 0.000 2.608 25 S HA 0.691 5.154 4.470 -0.011 0.000 0.291 25 S C 1.081 175.732 174.600 0.084 0.000 1.146 25 S CA -0.172 58.018 58.200 -0.017 0.000 1.043 25 S CB 0.844 64.033 63.200 -0.019 0.000 1.037 25 S HN 2.339 nan 8.310 nan 0.000 0.520 26 G N -0.341 108.494 108.800 0.059 0.000 2.176 26 G HA2 -0.018 3.936 3.960 -0.011 0.000 0.232 26 G HA3 -0.018 3.936 3.960 -0.011 0.000 0.232 26 G C -0.083 174.953 174.900 0.227 0.000 0.986 26 G CA 0.857 46.022 45.100 0.109 0.000 0.643 26 G HN 2.168 nan 8.290 nan 0.000 0.522 27 Y N -1.962 118.356 120.300 0.030 0.000 2.670 27 Y HA 0.759 5.303 4.550 -0.010 0.000 0.334 27 Y C -0.031 175.916 175.900 0.079 0.000 1.185 27 Y CA -1.062 57.081 58.100 0.072 0.000 1.053 27 Y CB 0.749 39.301 38.460 0.152 0.000 1.298 27 Y HN 0.387 nan 8.280 nan 0.000 0.459 28 T N 3.451 118.021 114.554 0.027 0.000 2.961 28 T HA 0.069 4.412 4.350 -0.011 0.000 0.270 28 T C 0.763 175.343 174.700 -0.200 0.000 0.926 28 T CA -0.022 62.023 62.100 -0.091 0.000 1.112 28 T CB -1.026 67.815 68.868 -0.044 0.000 0.926 28 T HN 0.579 nan 8.240 nan 0.000 0.612 29 F N 5.026 124.680 119.950 -0.493 0.000 2.045 29 F HA -0.172 4.348 4.527 -0.011 0.000 0.297 29 F C 2.444 178.109 175.800 -0.224 0.000 1.114 29 F CA 2.691 60.393 58.000 -0.496 0.000 1.207 29 F CB -1.046 37.743 39.000 -0.351 0.000 0.964 29 F HN 0.626 nan 8.300 nan 0.000 0.486 30 T N -2.010 112.330 114.554 -0.356 0.000 3.440 30 T HA 0.020 4.364 4.350 -0.011 0.000 0.260 30 T C 1.865 176.359 174.700 -0.342 0.000 1.188 30 T CA 1.208 63.059 62.100 -0.414 0.000 1.020 30 T CB -0.757 67.978 68.868 -0.222 0.000 0.963 30 T HN 0.318 nan 8.240 nan 0.000 0.556 31 S N -1.134 114.355 115.700 -0.352 0.000 2.514 31 S HA 0.221 4.684 4.470 -0.011 0.000 0.223 31 S C 0.068 174.346 174.600 -0.537 0.000 1.046 31 S CA -0.275 57.654 58.200 -0.452 0.000 0.914 31 S CB 0.199 63.056 63.200 -0.572 0.000 0.807 31 S HN 0.815 nan 8.310 nan 0.000 0.497 32 H N -1.371 117.683 119.070 -0.026 0.000 2.600 32 H HA 0.326 4.876 4.556 -0.011 0.000 0.357 32 H C -1.360 174.035 175.328 0.111 0.000 1.106 32 H CA -0.964 55.128 56.048 0.073 0.000 1.193 32 H CB 0.670 30.481 29.762 0.083 0.000 1.594 32 H HN 0.222 nan 8.280 nan 0.000 0.526 33 W N 3.036 124.447 121.300 0.185 0.000 2.295 33 W HA 0.071 4.725 4.660 -0.009 0.000 0.335 33 W C 0.158 176.755 176.519 0.129 0.000 1.351 33 W CA -0.038 57.373 57.345 0.110 0.000 1.273 33 W CB 0.203 29.704 29.460 0.068 0.000 1.214 33 W HN 0.343 nan 8.180 nan 0.000 0.563 34 M N 5.138 124.912 119.600 0.290 0.000 2.180 34 M HA 0.266 4.740 4.480 -0.011 0.000 0.350 34 M C -0.451 175.876 176.300 0.044 0.000 1.125 34 M CA -0.114 55.291 55.300 0.175 0.000 1.031 34 M CB 0.310 32.992 32.600 0.137 0.000 1.623 34 M HN 0.360 nan 8.290 nan 0.000 0.451 35 H N 2.692 121.714 119.070 -0.079 0.000 2.595 35 H HA 0.425 4.974 4.556 -0.010 0.000 0.346 35 H C -1.444 173.644 175.328 -0.399 0.000 1.181 35 H CA -0.288 55.730 56.048 -0.051 0.000 1.242 35 H CB 1.182 30.974 29.762 0.050 0.000 1.652 35 H HN 0.709 nan 8.280 nan 0.000 0.548 36 W N 0.855 122.161 121.300 0.010 0.000 2.715 36 W HA 0.420 5.074 4.660 -0.011 0.000 0.331 36 W C -1.072 175.424 176.519 -0.037 0.000 1.031 36 W CA -0.469 56.861 57.345 -0.026 0.000 1.237 36 W CB 1.503 30.915 29.460 -0.081 0.000 1.378 36 W HN 0.142 nan 8.180 nan 0.000 0.454 37 V N 3.782 123.871 119.914 0.292 0.000 2.555 37 V HA 0.544 4.658 4.120 -0.011 0.000 0.302 37 V C -0.159 176.113 176.094 0.297 0.000 1.038 37 V CA -1.289 61.197 62.300 0.311 0.000 0.887 37 V CB 1.762 33.853 31.823 0.446 0.000 0.991 37 V HN 0.497 nan 8.190 nan 0.000 0.434 38 R N 3.210 123.786 120.500 0.127 0.000 2.460 38 R HA 0.593 4.927 4.340 -0.011 0.000 0.303 38 R C -0.674 175.630 176.300 0.006 0.000 0.968 38 R CA -0.503 55.532 56.100 -0.107 0.000 0.889 38 R CB 1.278 31.476 30.300 -0.171 0.000 1.123 38 R HN 0.792 nan 8.270 nan 0.000 0.455 39 Q N 3.246 122.995 119.800 -0.084 0.000 2.397 39 Q HA 0.391 4.725 4.340 -0.011 0.000 0.260 39 Q C -1.316 174.657 176.000 -0.046 0.000 1.002 39 Q CA -0.538 55.280 55.803 0.025 0.000 0.716 39 Q CB 1.842 30.687 28.738 0.179 0.000 1.258 39 Q HN 0.824 nan 8.270 nan 0.000 0.477 40 A N 5.234 128.050 122.820 -0.006 0.000 2.511 40 A HA 0.358 4.671 4.320 -0.011 0.000 0.242 40 A C -2.200 175.396 177.584 0.020 0.000 1.069 40 A CA -0.868 51.175 52.037 0.010 0.000 0.763 40 A CB -0.204 18.825 19.000 0.047 0.000 1.001 40 A HN 0.583 nan 8.150 nan 0.000 0.498 41 P HA 0.194 nan 4.420 nan 0.000 0.268 41 P C 0.811 178.129 177.300 0.030 0.000 1.204 41 P CA 1.419 64.530 63.100 0.019 0.000 0.768 41 P CB 0.724 32.433 31.700 0.015 0.000 0.842 42 G N 1.607 110.425 108.800 0.029 0.000 2.153 42 G HA2 -0.221 3.733 3.960 -0.011 0.000 0.252 42 G HA3 -0.221 3.733 3.960 -0.011 0.000 0.252 42 G C -0.036 174.883 174.900 0.032 0.000 0.994 42 G CA -0.005 45.113 45.100 0.030 0.000 0.698 42 G HN 0.660 nan 8.290 nan 0.000 0.521 43 Q N -1.112 118.710 119.800 0.036 0.000 2.544 43 Q HA 0.617 4.950 4.340 -0.011 0.000 0.291 43 Q C 0.671 176.700 176.000 0.048 0.000 1.068 43 Q CA -0.590 55.238 55.803 0.042 0.000 0.785 43 Q CB 1.606 30.373 28.738 0.049 0.000 1.481 43 Q HN 0.426 nan 8.270 nan 0.000 0.430 44 G N 0.182 109.014 108.800 0.053 0.000 2.611 44 G HA2 0.454 4.408 3.960 -0.011 0.000 0.273 44 G HA3 0.454 4.408 3.960 -0.011 0.000 0.273 44 G C -0.589 174.364 174.900 0.089 0.000 1.305 44 G CA -0.526 44.609 45.100 0.058 0.000 1.010 44 G HN 0.331 nan 8.290 nan 0.000 0.509 45 L N -0.025 121.258 121.223 0.099 0.000 2.307 45 L HA 0.428 4.762 4.340 -0.011 0.000 0.282 45 L C -0.208 176.775 176.870 0.188 0.000 1.051 45 L CA -0.306 54.623 54.840 0.149 0.000 0.804 45 L CB 1.590 43.734 42.059 0.141 0.000 1.197 45 L HN 0.531 nan 8.230 nan 0.000 0.431 46 E N 1.836 122.171 120.200 0.225 0.000 2.234 46 E HA 0.232 4.576 4.350 -0.011 0.000 0.266 46 E C -1.614 175.166 176.600 0.300 0.000 0.877 46 E CA -0.680 55.893 56.400 0.288 0.000 0.758 46 E CB 1.901 31.803 29.700 0.337 0.000 1.170 46 E HN 0.394 nan 8.360 nan 0.000 0.415 47 W N 4.661 126.052 121.300 0.152 0.000 2.316 47 W HA 0.343 4.999 4.660 -0.007 0.000 0.311 47 W C -0.185 176.347 176.519 0.022 0.000 1.217 47 W CA -0.325 57.086 57.345 0.111 0.000 1.199 47 W CB 0.516 30.062 29.460 0.142 0.000 1.202 47 W HN 0.663 nan 8.180 nan 0.000 0.528 48 I N 4.736 124.906 120.570 -0.667 0.000 3.265 48 I HA 0.355 4.519 4.170 -0.011 0.000 0.282 48 I C 1.243 176.796 176.117 -0.939 0.000 1.207 48 I CA 0.754 61.527 61.300 -0.879 0.000 1.449 48 I CB -0.259 37.297 38.000 -0.741 0.000 1.121 48 I HN 0.615 nan 8.210 nan 0.000 0.442 49 G N 1.397 109.213 108.800 -1.640 0.000 2.361 49 G HA2 0.134 4.087 3.960 -0.011 0.000 0.305 49 G HA3 0.134 4.087 3.960 -0.011 0.000 0.305 49 G C -1.625 172.936 174.900 -0.565 0.000 1.367 49 G CA -0.773 43.474 45.100 -1.422 0.000 0.951 49 G HN 0.207 nan 8.290 nan 0.000 0.615 50 E N -1.447 118.649 120.200 -0.173 0.000 2.336 50 E HA 0.802 5.145 4.350 -0.011 0.000 0.267 50 E C -1.766 174.986 176.600 0.253 0.000 0.906 50 E CA -1.186 55.234 56.400 0.033 0.000 0.781 50 E CB 3.021 32.691 29.700 -0.050 0.000 1.261 50 E HN 0.642 nan 8.360 nan 0.000 0.436 51 F N 1.693 121.773 119.950 0.217 0.000 2.557 51 F HA 0.335 4.855 4.527 -0.011 0.000 0.316 51 F C -0.964 174.769 175.800 -0.111 0.000 1.141 51 F CA -1.050 57.022 58.000 0.119 0.000 0.922 51 F CB 1.999 41.047 39.000 0.081 0.000 1.194 51 F HN 0.482 nan 8.300 nan 0.000 0.443 52 N N 7.674 125.969 118.700 -0.676 0.000 2.482 52 N HA 0.270 5.003 4.740 -0.011 0.000 0.242 52 N C -1.979 173.311 175.510 -0.366 0.000 1.100 52 N CA -2.520 49.826 53.050 -1.175 0.000 0.946 52 N CB 1.026 38.359 38.487 -1.922 0.000 1.227 52 N HN 0.292 nan 8.380 nan 0.000 0.508 53 P HA -0.066 nan 4.420 nan 0.000 0.239 53 P C 0.831 178.014 177.300 -0.196 0.000 1.184 53 P CA 0.664 63.713 63.100 -0.085 0.000 0.760 53 P CB 0.295 31.603 31.700 -0.654 0.000 0.884 54 S N 0.715 116.248 115.700 -0.279 0.000 2.427 54 S HA -0.052 4.411 4.470 -0.011 0.000 0.224 54 S C 1.663 176.166 174.600 -0.162 0.000 1.047 54 S CA 0.849 58.913 58.200 -0.227 0.000 0.953 54 S CB -0.982 62.067 63.200 -0.252 0.000 0.824 54 S HN 0.181 nan 8.310 nan 0.000 0.502 55 N N 0.154 118.726 118.700 -0.214 0.000 2.332 55 N HA 0.317 5.050 4.740 -0.011 0.000 0.190 55 N C 1.260 176.667 175.510 -0.171 0.000 1.117 55 N CA 0.851 53.803 53.050 -0.164 0.000 0.883 55 N CB 0.020 38.413 38.487 -0.157 0.000 1.089 55 N HN 0.711 nan 8.380 nan 0.000 0.480 56 G N 0.021 108.648 108.800 -0.287 0.000 2.159 56 G HA2 -0.279 3.675 3.960 -0.011 0.000 0.227 56 G HA3 -0.279 3.675 3.960 -0.011 0.000 0.227 56 G C -0.071 174.440 174.900 -0.648 0.000 0.986 56 G CA -0.072 44.779 45.100 -0.416 0.000 0.651 56 G HN 0.498 nan 8.290 nan 0.000 0.523 57 R N 0.998 121.192 120.500 -0.510 0.000 2.694 57 R HA 0.539 4.873 4.340 -0.011 0.000 0.268 57 R C 0.429 176.529 176.300 -0.333 0.000 1.061 57 R CA 1.300 57.226 56.100 -0.290 0.000 1.133 57 R CB 0.383 30.634 30.300 -0.082 0.000 1.020 57 R HN 0.402 nan 8.270 nan 0.000 0.475 58 T N -0.050 114.473 114.554 -0.052 0.000 2.993 58 T HA 0.383 4.726 4.350 -0.011 0.000 0.312 58 T C -0.894 173.911 174.700 0.176 0.000 1.115 58 T CA -1.112 60.998 62.100 0.018 0.000 1.027 58 T CB 1.383 70.269 68.868 0.030 0.000 1.116 58 T HN 0.509 nan 8.240 nan 0.000 0.464 59 N N 2.052 120.825 118.700 0.121 0.000 2.531 59 N HA 0.324 5.057 4.740 -0.011 0.000 0.268 59 N C -1.459 174.079 175.510 0.047 0.000 1.023 59 N CA -0.453 52.718 53.050 0.201 0.000 0.896 59 N CB 1.659 40.299 38.487 0.255 0.000 1.233 59 N HN 0.520 nan 8.380 nan 0.000 0.512 60 Y N 0.394 120.729 120.300 0.059 0.000 2.403 60 Y HA 0.257 4.801 4.550 -0.011 0.000 0.323 60 Y C 0.986 176.933 175.900 0.079 0.000 1.226 60 Y CA -0.856 57.216 58.100 -0.046 0.000 1.235 60 Y CB 0.697 39.177 38.460 0.033 0.000 1.248 60 Y HN 0.372 nan 8.280 nan 0.000 0.489 61 N N 1.677 120.510 118.700 0.222 0.000 2.529 61 N HA 0.012 4.745 4.740 -0.011 0.000 0.278 61 N C 0.875 176.599 175.510 0.357 0.000 1.146 61 N CA 0.094 53.393 53.050 0.415 0.000 0.980 61 N CB 0.880 39.688 38.487 0.534 0.000 1.124 61 N HN 0.703 nan 8.380 nan 0.000 0.458 62 E N 3.088 123.447 120.200 0.264 0.000 2.160 62 E HA -0.368 3.975 4.350 -0.011 0.000 0.237 62 E C 1.729 178.375 176.600 0.077 0.000 1.069 62 E CA 2.846 59.335 56.400 0.149 0.000 0.950 62 E CB -0.812 28.954 29.700 0.110 0.000 0.832 62 E HN 0.792 nan 8.360 nan 0.000 0.496 63 K N 0.534 120.925 120.400 -0.013 0.000 2.144 63 K HA -0.196 4.118 4.320 -0.011 0.000 0.209 63 K C 2.123 178.515 176.600 -0.348 0.000 1.047 63 K CA 2.206 58.325 56.287 -0.281 0.000 0.927 63 K CB -1.116 31.043 32.500 -0.568 0.000 0.716 63 K HN 0.196 nan 8.250 nan 0.000 0.454 64 F N 0.497 120.500 119.950 0.087 0.000 2.754 64 F HA 0.158 4.678 4.527 -0.012 0.000 0.297 64 F C 2.888 178.715 175.800 0.045 0.000 1.122 64 F CA 0.673 58.726 58.000 0.088 0.000 1.400 64 F CB -0.160 38.913 39.000 0.121 0.000 1.117 64 F HN 0.313 nan 8.300 nan 0.000 0.587 65 K N 0.879 121.344 120.400 0.108 0.000 2.052 65 K HA -0.299 4.014 4.320 -0.011 0.000 0.215 65 K C 2.277 178.792 176.600 -0.141 0.000 1.053 65 K CA 2.342 58.536 56.287 -0.155 0.000 0.934 65 K CB -1.680 30.738 32.500 -0.135 0.000 0.717 65 K HN 0.427 nan 8.250 nan 0.000 0.450 66 S N 0.094 115.759 115.700 -0.059 0.000 2.338 66 S HA -0.085 4.379 4.470 -0.011 0.000 0.218 66 S C 2.472 177.066 174.600 -0.011 0.000 1.032 66 S CA 2.508 60.680 58.200 -0.046 0.000 0.999 66 S CB -0.633 62.545 63.200 -0.038 0.000 0.905 66 S HN 0.877 nan 8.310 nan 0.000 0.439 67 K N 2.197 122.619 120.400 0.036 0.000 1.965 67 K HA 0.417 4.731 4.320 -0.011 0.000 0.218 67 K C 1.490 178.134 176.600 0.073 0.000 1.048 67 K CA 1.407 57.737 56.287 0.072 0.000 0.960 67 K CB -1.728 30.860 32.500 0.146 0.000 0.732 67 K HN 1.044 nan 8.250 nan 0.000 0.444 68 A N 0.897 123.808 122.820 0.152 0.000 2.351 68 A HA 0.531 4.844 4.320 -0.011 0.000 0.257 68 A C 0.222 177.894 177.584 0.147 0.000 1.087 68 A CA 0.447 52.546 52.037 0.102 0.000 0.798 68 A CB 0.178 19.244 19.000 0.109 0.000 1.033 68 A HN 0.802 nan 8.150 nan 0.000 0.488 69 T N 0.733 115.340 114.554 0.089 0.000 2.928 69 T HA 0.594 4.938 4.350 -0.011 0.000 0.296 69 T C -0.454 174.304 174.700 0.097 0.000 1.000 69 T CA -0.403 61.806 62.100 0.183 0.000 0.989 69 T CB 0.979 69.895 68.868 0.081 0.000 1.005 69 T HN 0.528 nan 8.240 nan 0.000 0.442 70 M N 3.391 123.122 119.600 0.219 0.000 2.180 70 M HA 0.564 5.038 4.480 -0.011 0.000 0.350 70 M C 0.179 176.630 176.300 0.250 0.000 1.125 70 M CA -0.445 54.936 55.300 0.136 0.000 1.031 70 M CB 1.695 34.416 32.600 0.202 0.000 1.623 70 M HN 0.981 nan 8.290 nan 0.000 0.451 71 T N 0.207 114.766 114.554 0.009 0.000 2.841 71 T HA 0.866 5.209 4.350 -0.011 0.000 0.296 71 T C -0.886 173.670 174.700 -0.239 0.000 1.166 71 T CA -0.832 61.211 62.100 -0.096 0.000 1.007 71 T CB 1.900 70.772 68.868 0.007 0.000 1.253 71 T HN 0.435 nan 8.240 nan 0.000 0.511 72 V N 0.735 120.523 119.914 -0.210 0.000 3.087 72 V HA 0.689 4.803 4.120 -0.011 0.000 0.306 72 V C -1.655 174.520 176.094 0.134 0.000 1.187 72 V CA -0.753 61.511 62.300 -0.060 0.000 0.999 72 V CB 2.314 33.910 31.823 -0.377 0.000 1.049 72 V HN 1.179 nan 8.190 nan 0.000 0.431 73 D N 0.972 121.518 120.400 0.243 0.000 2.405 73 D HA 0.263 4.896 4.640 -0.011 0.000 0.264 73 D C 1.145 177.549 176.300 0.173 0.000 1.240 73 D CA 0.320 54.432 54.000 0.186 0.000 0.893 73 D CB 1.307 42.236 40.800 0.215 0.000 1.198 73 D HN 0.584 nan 8.370 nan 0.000 0.514 74 T N -0.394 114.307 114.554 0.245 0.000 2.778 74 T HA -0.212 4.132 4.350 -0.011 0.000 0.269 74 T C 2.256 177.037 174.700 0.135 0.000 1.050 74 T CA 1.700 63.993 62.100 0.322 0.000 1.137 74 T CB -0.645 68.352 68.868 0.215 0.000 0.860 74 T HN 0.351 nan 8.240 nan 0.000 0.468 75 S N 1.765 117.508 115.700 0.071 0.000 2.407 75 S HA -0.109 4.354 4.470 -0.011 0.000 0.235 75 S C 1.994 176.582 174.600 -0.019 0.000 1.036 75 S CA 1.970 60.184 58.200 0.023 0.000 1.013 75 S CB -0.919 62.294 63.200 0.020 0.000 0.820 75 S HN 0.805 nan 8.310 nan 0.000 0.476 76 T N -2.440 112.086 114.554 -0.047 0.000 3.442 76 T HA 0.418 4.761 4.350 -0.011 0.000 0.295 76 T C -0.014 174.531 174.700 -0.259 0.000 1.007 76 T CA -0.209 61.826 62.100 -0.108 0.000 0.962 76 T CB -0.629 68.206 68.868 -0.055 0.000 1.187 76 T HN 0.248 nan 8.240 nan 0.000 0.490 77 N N 1.414 119.849 118.700 -0.440 0.000 2.678 77 N HA -0.149 4.585 4.740 -0.011 0.000 0.268 77 N C -0.472 174.457 175.510 -0.968 0.000 1.010 77 N CA 1.595 53.982 53.050 -1.104 0.000 0.784 77 N CB -1.246 36.773 38.487 -0.780 0.000 0.905 77 N HN 0.765 nan 8.380 nan 0.000 0.552 78 T N -1.932 112.177 114.554 -0.741 0.000 3.105 78 T HA 0.765 5.109 4.350 -0.011 0.000 0.321 78 T C -1.307 173.233 174.700 -0.267 0.000 1.135 78 T CA -0.150 61.677 62.100 -0.454 0.000 1.053 78 T CB 1.179 69.821 68.868 -0.377 0.000 1.133 78 T HN 0.409 nan 8.240 nan 0.000 0.463 79 A N 3.934 126.624 122.820 -0.218 0.000 2.337 79 A HA 0.869 5.183 4.320 -0.011 0.000 0.329 79 A C -1.602 175.969 177.584 -0.022 0.000 1.146 79 A CA -0.607 51.436 52.037 0.010 0.000 0.800 79 A CB 0.798 19.911 19.000 0.189 0.000 1.220 79 A HN 0.797 nan 8.150 nan 0.000 0.472 80 Y N 0.609 121.011 120.300 0.169 0.000 2.598 80 Y HA 0.755 5.298 4.550 -0.011 0.000 0.340 80 Y C 0.167 175.871 175.900 -0.328 0.000 1.038 80 Y CA -1.053 57.050 58.100 0.006 0.000 1.100 80 Y CB 2.107 40.524 38.460 -0.072 0.000 1.281 80 Y HN 0.538 nan 8.280 nan 0.000 0.488 81 M N 2.599 121.878 119.600 -0.534 0.000 2.215 81 M HA 0.221 4.695 4.480 -0.011 0.000 0.251 81 M C -1.839 174.145 176.300 -0.527 0.000 0.987 81 M CA -0.204 54.540 55.300 -0.927 0.000 1.025 81 M CB 1.645 32.899 32.600 -2.242 0.000 2.064 81 M HN 0.942 nan 8.290 nan 0.000 0.473 82 E N 4.698 124.716 120.200 -0.305 0.000 2.166 82 E HA 0.594 4.937 4.350 -0.011 0.000 0.275 82 E C -1.597 174.902 176.600 -0.169 0.000 0.941 82 E CA -0.536 55.745 56.400 -0.199 0.000 0.784 82 E CB 1.605 31.235 29.700 -0.117 0.000 1.115 82 E HN 0.736 nan 8.360 nan 0.000 0.399 83 L N 3.485 124.608 121.223 -0.167 0.000 2.296 83 L HA 0.448 4.781 4.340 -0.011 0.000 0.286 83 L C 0.711 177.548 176.870 -0.056 0.000 1.023 83 L CA -0.298 54.473 54.840 -0.114 0.000 0.812 83 L CB 1.481 43.440 42.059 -0.166 0.000 1.223 83 L HN 0.703 nan 8.230 nan 0.000 0.421 84 S N 1.461 117.148 115.700 -0.022 0.000 2.661 84 S HA 0.560 5.024 4.470 -0.011 0.000 0.265 84 S C 1.081 175.682 174.600 0.001 0.000 1.225 84 S CA 0.022 58.214 58.200 -0.012 0.000 0.986 84 S CB 0.103 63.298 63.200 -0.008 0.000 1.008 84 S HN 0.906 nan 8.310 nan 0.000 0.565 85 S N -0.282 115.418 115.700 0.001 0.000 3.449 85 S HA 0.009 4.473 4.470 -0.011 0.000 0.195 85 S C 0.211 174.823 174.600 0.020 0.000 0.539 85 S CA 0.268 58.473 58.200 0.008 0.000 1.393 85 S CB -1.577 61.627 63.200 0.005 0.000 1.019 85 S HN 0.910 nan 8.310 nan 0.000 0.333 86 L N 1.922 123.158 121.223 0.022 0.000 2.455 86 L HA 0.437 4.770 4.340 -0.011 0.000 0.272 86 L C 0.728 177.626 176.870 0.047 0.000 1.174 86 L CA 0.741 55.603 54.840 0.038 0.000 0.869 86 L CB 0.941 43.020 42.059 0.033 0.000 1.130 86 L HN 0.719 nan 8.230 nan 0.000 0.474 87 R N 1.294 121.832 120.500 0.063 0.000 2.803 87 R HA 0.268 4.602 4.340 -0.011 0.000 0.276 87 R C 1.129 177.476 176.300 0.078 0.000 0.978 87 R CA 0.006 56.143 56.100 0.061 0.000 0.939 87 R CB 1.728 32.060 30.300 0.053 0.000 1.179 87 R HN 0.698 nan 8.270 nan 0.000 0.472 88 S N 1.627 117.370 115.700 0.071 0.000 2.461 88 S HA -0.231 4.232 4.470 -0.011 0.000 0.249 88 S C 1.325 175.978 174.600 0.089 0.000 1.012 88 S CA 2.243 60.491 58.200 0.081 0.000 0.982 88 S CB -0.158 63.083 63.200 0.067 0.000 0.764 88 S HN 0.743 nan 8.310 nan 0.000 0.506 89 E N 0.196 120.449 120.200 0.088 0.000 2.474 89 E HA 0.136 4.480 4.350 -0.011 0.000 0.195 89 E C 1.078 177.758 176.600 0.134 0.000 1.039 89 E CA 0.584 57.041 56.400 0.095 0.000 0.881 89 E CB -0.469 29.276 29.700 0.074 0.000 0.970 89 E HN 0.787 nan 8.360 nan 0.000 0.486 90 D N 0.083 120.578 120.400 0.158 0.000 2.339 90 D HA 0.042 4.675 4.640 -0.011 0.000 0.217 90 D C 0.122 176.580 176.300 0.262 0.000 1.050 90 D CA 0.350 54.496 54.000 0.243 0.000 0.856 90 D CB 0.346 41.279 40.800 0.222 0.000 0.922 90 D HN 0.211 nan 8.370 nan 0.000 0.518 91 T N 1.519 116.176 114.554 0.172 0.000 2.761 91 T HA 0.497 4.840 4.350 -0.011 0.000 0.287 91 T C 0.210 174.960 174.700 0.083 0.000 0.931 91 T CA 0.002 62.186 62.100 0.141 0.000 1.164 91 T CB 0.382 69.315 68.868 0.109 0.000 0.876 91 T HN 0.171 nan 8.240 nan 0.000 0.534 92 A N 3.086 125.936 122.820 0.050 0.000 2.544 92 A HA 0.596 4.909 4.320 -0.011 0.000 0.291 92 A C -0.958 176.496 177.584 -0.217 0.000 1.055 92 A CA -0.900 51.059 52.037 -0.130 0.000 0.651 92 A CB 0.762 19.605 19.000 -0.262 0.000 1.296 92 A HN 0.513 nan 8.150 nan 0.000 0.431 93 V N 1.125 120.873 119.914 -0.278 0.000 2.455 93 V HA 0.312 4.425 4.120 -0.011 0.000 0.273 93 V C -0.945 174.859 176.094 -0.483 0.000 1.045 93 V CA 0.261 62.365 62.300 -0.328 0.000 0.976 93 V CB -0.149 31.427 31.823 -0.411 0.000 0.993 93 V HN 0.613 nan 8.190 nan 0.000 0.475 94 Y N 4.653 124.879 120.300 -0.122 0.000 2.353 94 Y HA 0.504 5.047 4.550 -0.011 0.000 0.340 94 Y C -0.089 175.840 175.900 0.050 0.000 0.972 94 Y CA -0.331 57.795 58.100 0.043 0.000 1.157 94 Y CB 0.793 39.334 38.460 0.134 0.000 1.157 94 Y HN 0.534 nan 8.280 nan 0.000 0.495 95 Y N 2.320 122.818 120.300 0.330 0.000 2.361 95 Y HA 0.498 5.042 4.550 -0.010 0.000 0.332 95 Y C 0.459 176.358 175.900 -0.002 0.000 1.101 95 Y CA -1.027 57.205 58.100 0.220 0.000 1.137 95 Y CB 1.156 39.835 38.460 0.364 0.000 1.207 95 Y HN 0.669 nan 8.280 nan 0.000 0.463 96 c N 0.812 119.318 118.600 -0.157 0.000 2.470 96 c HA 1.016 5.579 4.570 -0.011 0.000 0.341 96 c C -0.321 173.455 174.090 -0.523 0.000 1.190 96 c CA -0.872 55.009 56.329 -0.746 0.000 1.904 96 c CB 0.559 42.294 42.510 -1.292 0.000 2.354 96 c HN 1.016 nan 8.230 nan 0.000 0.509 97 A N 1.872 124.318 122.820 -0.625 0.000 2.512 97 A HA 0.681 4.994 4.320 -0.011 0.000 0.294 97 A C -0.352 177.017 177.584 -0.358 0.000 1.054 97 A CA 0.095 51.679 52.037 -0.754 0.000 0.756 97 A CB 0.710 18.617 19.000 -1.822 0.000 1.293 97 A HN 1.991 nan 8.150 nan 0.000 0.395 98 S N 2.623 118.210 115.700 -0.188 0.000 2.411 98 S HA 0.639 5.103 4.470 -0.011 0.000 0.304 98 S C -0.130 174.492 174.600 0.036 0.000 1.098 98 S CA -0.573 57.678 58.200 0.086 0.000 1.068 98 S CB -0.042 63.271 63.200 0.188 0.000 1.032 98 S HN 0.658 nan 8.310 nan 0.000 0.511 99 R N 2.121 122.704 120.500 0.139 0.000 2.621 99 R HA 0.788 5.121 4.340 -0.011 0.000 0.292 99 R C -1.528 174.796 176.300 0.040 0.000 0.969 99 R CA -0.731 55.272 56.100 -0.162 0.000 0.887 99 R CB 1.790 31.755 30.300 -0.560 0.000 1.180 99 R HN 0.625 nan 8.270 nan 0.000 0.450 100 D N 0.047 120.186 120.400 -0.434 0.000 2.807 100 D HA 0.214 4.847 4.640 -0.011 0.000 0.279 100 D C -1.856 174.140 176.300 -0.507 0.000 1.247 100 D CA -0.442 53.475 54.000 -0.139 0.000 0.749 100 D CB 0.983 41.884 40.800 0.168 0.000 1.264 100 D HN 0.294 nan 8.370 nan 0.000 0.421 101 Y N 0.847 121.160 120.300 0.022 0.000 2.341 101 Y HA 0.349 4.891 4.550 -0.013 0.000 0.338 101 Y C 0.029 176.012 175.900 0.138 0.000 0.965 101 Y CA -0.670 57.486 58.100 0.095 0.000 1.108 101 Y CB 1.426 39.980 38.460 0.158 0.000 1.180 101 Y HN 0.156 nan 8.280 nan 0.000 0.458 102 D N 1.507 122.086 120.400 0.298 0.000 2.382 102 D HA -0.095 4.539 4.640 -0.011 0.000 0.240 102 D C 0.900 177.371 176.300 0.284 0.000 1.146 102 D CA 0.262 54.427 54.000 0.275 0.000 0.897 102 D CB 0.547 41.496 40.800 0.248 0.000 1.197 102 D HN 0.699 nan 8.370 nan 0.000 0.432 103 Y N 1.599 121.974 120.300 0.126 0.000 2.193 103 Y HA -0.302 4.241 4.550 -0.011 0.000 0.285 103 Y C 2.106 178.059 175.900 0.089 0.000 1.166 103 Y CA 1.832 59.986 58.100 0.090 0.000 1.181 103 Y CB 0.153 38.647 38.460 0.057 0.000 0.976 103 Y HN 0.500 nan 8.280 nan 0.000 0.520 104 A N -0.291 122.744 122.820 0.358 0.000 2.186 104 A HA 0.025 4.339 4.320 -0.011 0.000 0.219 104 A C 2.140 179.841 177.584 0.194 0.000 1.159 104 A CA 1.624 53.809 52.037 0.246 0.000 0.680 104 A CB -1.431 17.681 19.000 0.188 0.000 0.787 104 A HN 0.947 nan 8.150 nan 0.000 0.467 105 G N -2.992 105.930 108.800 0.203 0.000 2.299 105 G HA2 -0.015 3.938 3.960 -0.011 0.000 0.237 105 G HA3 -0.015 3.938 3.960 -0.011 0.000 0.237 105 G C 0.735 175.818 174.900 0.304 0.000 1.027 105 G CA 0.993 46.207 45.100 0.190 0.000 0.619 105 G HN 1.411 nan 8.290 nan 0.000 0.513 106 R N -0.462 120.195 120.500 0.262 0.000 2.827 106 R HA 0.598 4.932 4.340 -0.011 0.000 0.269 106 R C 0.188 176.672 176.300 0.307 0.000 1.048 106 R CA 0.570 56.824 56.100 0.256 0.000 1.173 106 R CB -0.153 30.255 30.300 0.180 0.000 1.070 106 R HN 0.918 nan 8.270 nan 0.000 0.498 107 Y N -0.221 120.106 120.300 0.044 0.000 2.307 107 Y HA 0.569 5.115 4.550 -0.007 0.000 0.324 107 Y C -0.423 175.457 175.900 -0.035 0.000 1.238 107 Y CA -0.699 57.314 58.100 -0.144 0.000 1.280 107 Y CB 1.274 39.556 38.460 -0.296 0.000 1.248 107 Y HN 0.601 nan 8.280 nan 0.000 0.508 108 F N 4.588 124.105 119.950 -0.722 0.000 2.529 108 F HA 0.438 4.958 4.527 -0.011 0.000 0.320 108 F C -1.265 174.183 175.800 -0.587 0.000 1.118 108 F CA -0.646 57.038 58.000 -0.526 0.000 0.915 108 F CB 1.143 39.816 39.000 -0.546 0.000 1.161 108 F HN 0.468 nan 8.300 nan 0.000 0.445 109 D N 5.471 125.228 120.400 -1.073 0.000 2.419 109 D HA 0.212 4.846 4.640 -0.011 0.000 0.219 109 D C -1.956 173.825 176.300 -0.864 0.000 1.349 109 D CA -0.045 53.549 54.000 -0.677 0.000 0.964 109 D CB 0.989 41.594 40.800 -0.325 0.000 1.463 109 D HN 0.494 nan 8.370 nan 0.000 0.573 110 Y N 0.936 120.983 120.300 -0.422 0.000 2.544 110 Y HA 0.552 5.096 4.550 -0.009 0.000 0.342 110 Y C -0.807 174.996 175.900 -0.162 0.000 1.062 110 Y CA -0.785 57.187 58.100 -0.213 0.000 1.023 110 Y CB 1.685 39.927 38.460 -0.364 0.000 1.308 110 Y HN 0.206 nan 8.280 nan 0.000 0.457 111 W N 0.602 121.893 121.300 -0.015 0.000 2.864 111 W HA 0.703 5.356 4.660 -0.012 0.000 0.343 111 W C 0.298 176.830 176.519 0.021 0.000 1.109 111 W CA -1.039 56.282 57.345 -0.040 0.000 1.192 111 W CB 1.665 31.048 29.460 -0.128 0.000 1.426 111 W HN 0.693 nan 8.180 nan 0.000 0.529 112 G N 0.520 109.483 108.800 0.271 0.000 2.563 112 G HA2 0.327 4.281 3.960 -0.011 0.000 0.283 112 G HA3 0.327 4.281 3.960 -0.011 0.000 0.283 112 G C -0.012 175.086 174.900 0.331 0.000 1.309 112 G CA -0.384 44.851 45.100 0.226 0.000 1.022 112 G HN 0.492 nan 8.290 nan 0.000 0.501 113 Q N -0.692 119.245 119.800 0.229 0.000 2.403 113 Q HA 0.396 4.730 4.340 -0.011 0.000 0.203 113 Q C 1.084 177.208 176.000 0.207 0.000 0.932 113 Q CA 0.281 56.216 55.803 0.220 0.000 0.945 113 Q CB -0.032 28.775 28.738 0.116 0.000 1.045 113 Q HN 1.319 nan 8.270 nan 0.000 0.511 114 G N -0.079 108.822 108.800 0.169 0.000 2.731 114 G HA2 -0.137 3.816 3.960 -0.011 0.000 0.686 114 G HA3 -0.137 3.816 3.960 -0.011 0.000 0.686 114 G C -0.637 174.223 174.900 -0.067 0.000 1.395 114 G CA -0.382 44.614 45.100 -0.174 0.000 0.870 114 G HN 0.110 nan 8.290 nan 0.000 0.591 115 T N 2.192 116.736 114.554 -0.017 0.000 2.809 115 T HA 0.501 4.844 4.350 -0.011 0.000 0.284 115 T C 0.142 174.879 174.700 0.063 0.000 0.992 115 T CA -0.463 61.669 62.100 0.053 0.000 0.957 115 T CB 1.596 70.537 68.868 0.122 0.000 0.942 115 T HN 0.974 nan 8.240 nan 0.000 0.439 116 L N 5.306 126.543 121.223 0.023 0.000 2.367 116 L HA 0.538 4.871 4.340 -0.011 0.000 0.275 116 L C -0.760 176.163 176.870 0.089 0.000 1.129 116 L CA 0.063 54.922 54.840 0.032 0.000 0.839 116 L CB 0.530 42.582 42.059 -0.012 0.000 1.133 116 L HN 0.431 nan 8.230 nan 0.000 0.453 117 V N 4.428 124.436 119.914 0.156 0.000 2.407 117 V HA 0.433 4.546 4.120 -0.011 0.000 0.291 117 V C -0.096 176.079 176.094 0.135 0.000 1.018 117 V CA -0.561 61.831 62.300 0.154 0.000 0.842 117 V CB 1.675 33.615 31.823 0.195 0.000 0.996 117 V HN 0.865 nan 8.190 nan 0.000 0.426 118 T N 4.423 119.040 114.554 0.104 0.000 2.749 118 T HA 0.473 4.817 4.350 -0.011 0.000 0.287 118 T C -0.144 174.645 174.700 0.148 0.000 0.970 118 T CA -0.393 61.776 62.100 0.114 0.000 0.980 118 T CB 1.469 70.389 68.868 0.087 0.000 0.924 118 T HN 0.308 nan 8.240 nan 0.000 0.456 119 V N 4.302 124.305 119.914 0.148 0.000 2.348 119 V HA 0.652 4.765 4.120 -0.011 0.000 0.270 119 V C 0.289 176.480 176.094 0.161 0.000 1.037 119 V CA -0.327 62.056 62.300 0.138 0.000 0.872 119 V CB 0.408 32.300 31.823 0.116 0.000 1.002 119 V HN 1.080 nan 8.190 nan 0.000 0.464 120 S N 3.169 118.972 115.700 0.172 0.000 2.596 120 S HA 0.710 5.173 4.470 -0.011 0.000 0.270 120 S C -0.011 174.637 174.600 0.080 0.000 1.155 120 S CA 0.018 58.314 58.200 0.160 0.000 0.827 120 S CB 1.869 65.247 63.200 0.295 0.000 1.130 120 S HN 0.949 nan 8.310 nan 0.000 0.467 121 S N 0.197 115.911 115.700 0.023 0.000 2.945 121 S HA 0.757 5.220 4.470 -0.011 0.000 0.227 121 S C 0.223 174.775 174.600 -0.081 0.000 1.353 121 S CA -0.159 58.032 58.200 -0.015 0.000 1.236 121 S CB -0.982 62.211 63.200 -0.011 0.000 1.069 121 S HN 1.601 nan 8.310 nan 0.000 0.509 122 A N 0.779 123.527 122.820 -0.121 0.000 2.604 122 A HA 0.805 5.118 4.320 -0.011 0.000 0.295 122 A C -0.140 177.323 177.584 -0.201 0.000 1.067 122 A CA -0.411 51.469 52.037 -0.261 0.000 0.683 122 A CB 0.564 19.210 19.000 -0.590 0.000 1.281 122 A HN 0.843 nan 8.150 nan 0.000 0.407 123 S N 0.438 116.039 115.700 -0.165 0.000 2.578 123 S HA 0.644 5.108 4.470 -0.011 0.000 0.283 123 S C 0.085 174.713 174.600 0.046 0.000 1.195 123 S CA -0.459 57.722 58.200 -0.031 0.000 1.050 123 S CB 1.126 64.314 63.200 -0.021 0.000 1.012 123 S HN 0.766 nan 8.310 nan 0.000 0.511 124 T N 2.612 117.252 114.554 0.144 0.000 2.853 124 T HA 0.518 4.861 4.350 -0.011 0.000 0.298 124 T C 0.284 175.112 174.700 0.213 0.000 0.978 124 T CA -0.209 62.041 62.100 0.249 0.000 1.152 124 T CB 0.002 68.999 68.868 0.215 0.000 0.914 124 T HN 0.927 nan 8.240 nan 0.000 0.539 125 K N 2.115 122.681 120.400 0.277 0.000 2.507 125 K HA 0.716 5.030 4.320 -0.011 0.000 0.252 125 K C 0.345 177.100 176.600 0.258 0.000 0.943 125 K CA -0.521 55.893 56.287 0.212 0.000 0.808 125 K CB 1.344 33.934 32.500 0.150 0.000 1.142 125 K HN 0.890 nan 8.250 nan 0.000 0.426 126 G N 3.041 111.976 108.800 0.224 0.000 2.664 126 G HA2 0.513 4.467 3.960 -0.011 0.000 0.242 126 G HA3 0.513 4.467 3.960 -0.011 0.000 0.242 126 G C -2.293 172.648 174.900 0.068 0.000 1.225 126 G CA -0.673 44.539 45.100 0.187 0.000 0.849 126 G HN 0.569 nan 8.290 nan 0.000 0.581 127 P HA 0.520 nan 4.420 nan 0.000 0.283 127 P C -0.469 176.775 177.300 -0.094 0.000 1.271 127 P CA -0.451 62.623 63.100 -0.044 0.000 0.841 127 P CB 1.607 33.181 31.700 -0.211 0.000 1.122 128 S N 0.343 115.960 115.700 -0.138 0.000 2.451 128 S HA 0.562 5.026 4.470 -0.011 0.000 0.301 128 S C -0.320 173.877 174.600 -0.673 0.000 1.116 128 S CA -0.669 57.304 58.200 -0.379 0.000 1.093 128 S CB 0.389 63.397 63.200 -0.320 0.000 1.017 128 S HN 0.207 nan 8.310 nan 0.000 0.482 129 V N 3.940 123.423 119.914 -0.719 0.000 2.347 129 V HA 0.540 4.654 4.120 -0.011 0.000 0.280 129 V C -1.123 174.589 176.094 -0.638 0.000 1.021 129 V CA -0.406 61.562 62.300 -0.554 0.000 0.847 129 V CB -0.090 31.558 31.823 -0.292 0.000 0.990 129 V HN 0.718 nan 8.190 nan 0.000 0.444 130 F N 6.364 126.320 119.950 0.010 0.000 2.449 130 F HA 0.545 5.065 4.527 -0.011 0.000 0.342 130 F C -1.886 173.934 175.800 0.033 0.000 1.127 130 F CA -2.751 55.261 58.000 0.021 0.000 0.975 130 F CB 1.718 40.734 39.000 0.026 0.000 1.146 130 F HN 0.314 nan 8.300 nan 0.000 0.444 131 P HA 0.011 nan 4.420 nan 0.000 0.269 131 P C -0.734 176.664 177.300 0.164 0.000 1.205 131 P CA 0.115 63.311 63.100 0.160 0.000 0.780 131 P CB 1.044 32.827 31.700 0.138 0.000 0.858 132 L N 0.823 122.141 121.223 0.158 0.000 2.417 132 L HA 0.441 4.774 4.340 -0.011 0.000 0.259 132 L C 0.513 177.449 176.870 0.110 0.000 1.023 132 L CA -0.886 54.029 54.840 0.125 0.000 0.901 132 L CB 1.193 43.329 42.059 0.128 0.000 1.227 132 L HN 0.344 nan 8.230 nan 0.000 0.454 133 A N 3.820 126.694 122.820 0.090 0.000 2.445 133 A HA 0.553 4.867 4.320 -0.011 0.000 0.242 133 A C -2.171 175.448 177.584 0.058 0.000 1.075 133 A CA -0.959 51.127 52.037 0.082 0.000 0.777 133 A CB -0.354 18.689 19.000 0.071 0.000 1.013 133 A HN 0.404 nan 8.150 nan 0.000 0.493 134 P HA 0.022 nan 4.420 nan 0.000 0.263 134 P C 0.025 177.340 177.300 0.026 0.000 1.168 134 P CA 0.566 63.684 63.100 0.030 0.000 0.759 134 P CB 0.373 32.099 31.700 0.044 0.000 0.782 143 T N 0.516 115.065 114.554 -0.008 0.000 2.855 143 T HA 0.780 5.123 4.350 -0.011 0.000 0.281 143 T C -0.209 174.479 174.700 -0.020 0.000 1.007 143 T CA 0.236 62.326 62.100 -0.017 0.000 1.009 143 T CB 1.973 70.827 68.868 -0.023 0.000 0.983 143 T HN 1.366 nan 8.240 nan 0.000 0.455 144 A N 1.504 124.304 122.820 -0.033 0.000 2.350 144 A HA 0.872 5.186 4.320 -0.011 0.000 0.324 144 A C -0.165 177.372 177.584 -0.077 0.000 1.118 144 A CA -1.012 51.002 52.037 -0.038 0.000 0.783 144 A CB 0.931 19.918 19.000 -0.022 0.000 1.236 144 A HN 1.228 nan 8.150 nan 0.000 0.457 145 A N 1.716 124.497 122.820 -0.065 0.000 2.330 145 A HA 0.754 5.068 4.320 -0.011 0.000 0.327 145 A C -0.322 177.211 177.584 -0.086 0.000 1.155 145 A CA -0.428 51.554 52.037 -0.092 0.000 0.803 145 A CB 0.309 19.284 19.000 -0.042 0.000 1.208 145 A HN 1.696 nan 8.150 nan 0.000 0.477 146 L N 0.429 121.560 121.223 -0.153 0.000 2.171 146 L HA 1.121 5.454 4.340 -0.011 0.000 0.253 146 L C 0.338 177.187 176.870 -0.034 0.000 1.054 146 L CA -0.237 54.557 54.840 -0.077 0.000 0.927 146 L CB 0.888 42.894 42.059 -0.089 0.000 1.513 146 L HN 1.306 nan 8.230 nan 0.000 0.471 147 G N -2.089 106.822 108.800 0.184 0.000 2.325 147 G HA2 0.478 4.432 3.960 -0.011 0.000 0.295 147 G HA3 0.478 4.432 3.960 -0.011 0.000 0.295 147 G C -2.105 173.081 174.900 0.477 0.000 1.274 147 G CA -0.216 45.145 45.100 0.435 0.000 0.857 147 G HN 0.800 nan 8.290 nan 0.000 0.499 148 c N -0.667 118.167 118.600 0.390 0.000 2.626 148 c HA 0.762 5.325 4.570 -0.011 0.000 0.310 148 c C -0.477 173.704 174.090 0.152 0.000 1.191 148 c CA -0.510 55.923 56.329 0.173 0.000 1.517 148 c CB 0.914 43.414 42.510 -0.016 0.000 2.102 148 c HN 0.868 nan 8.230 nan 0.000 0.479 149 L N 3.899 125.200 121.223 0.131 0.000 2.294 149 L HA 0.647 4.980 4.340 -0.011 0.000 0.283 149 L C -0.609 176.313 176.870 0.085 0.000 1.015 149 L CA 0.120 55.046 54.840 0.143 0.000 0.831 149 L CB 1.086 43.269 42.059 0.207 0.000 1.217 149 L HN 0.514 nan 8.230 nan 0.000 0.420 150 V N 5.712 125.659 119.914 0.055 0.000 2.221 150 V HA 0.291 4.405 4.120 -0.011 0.000 0.258 150 V C 0.437 176.593 176.094 0.103 0.000 1.179 150 V CA -0.470 61.816 62.300 -0.022 0.000 1.022 150 V CB -0.009 31.740 31.823 -0.124 0.000 1.228 150 V HN 0.683 nan 8.190 nan 0.000 0.487 151 K N 2.564 123.046 120.400 0.137 0.000 2.118 151 K HA 0.309 4.623 4.320 -0.011 0.000 0.267 151 K C -0.627 176.121 176.600 0.247 0.000 0.991 151 K CA -0.443 55.988 56.287 0.239 0.000 0.916 151 K CB 0.672 33.352 32.500 0.299 0.000 1.041 151 K HN 0.613 nan 8.250 nan 0.000 0.455 152 D N 2.049 122.601 120.400 0.254 0.000 4.044 152 D HA -0.213 4.420 4.640 -0.011 0.000 0.242 152 D C -1.310 175.134 176.300 0.241 0.000 1.076 152 D CA 1.250 55.357 54.000 0.179 0.000 1.171 152 D CB -1.094 39.790 40.800 0.139 0.000 0.866 152 D HN 0.543 nan 8.370 nan 0.000 0.413 153 Y N -0.660 119.665 120.300 0.043 0.000 2.689 153 Y HA 0.807 5.350 4.550 -0.011 0.000 0.333 153 Y C -1.734 174.286 175.900 0.199 0.000 1.208 153 Y CA -1.757 56.333 58.100 -0.018 0.000 1.055 153 Y CB 1.293 39.537 38.460 -0.360 0.000 1.304 153 Y HN 0.100 nan 8.280 nan 0.000 0.455 154 F N 2.627 122.642 119.950 0.108 0.000 2.654 154 F HA 0.723 5.244 4.527 -0.011 0.000 0.314 154 F C -3.051 172.970 175.800 0.367 0.000 1.116 154 F CA -1.726 56.388 58.000 0.190 0.000 1.017 154 F CB 2.579 41.644 39.000 0.107 0.000 1.285 154 F HN 0.465 nan 8.300 nan 0.000 0.448 155 P HA 0.268 nan 4.420 nan 0.000 0.304 155 P C -1.097 176.170 177.300 -0.056 0.000 1.310 155 P CA -0.363 62.486 63.100 -0.418 0.000 0.796 155 P CB 1.106 32.630 31.700 -0.293 0.000 1.297 156 E N 0.321 120.308 120.200 -0.355 0.000 2.438 156 E HA 0.103 4.446 4.350 -0.011 0.000 0.261 156 E C -1.867 174.724 176.600 -0.015 0.000 1.103 156 E CA -0.531 55.753 56.400 -0.193 0.000 0.959 156 E CB -0.534 28.920 29.700 -0.409 0.000 0.958 156 E HN 0.424 nan 8.360 nan 0.000 0.447 157 P HA 0.358 nan 4.420 nan 0.000 0.290 157 P C -1.059 176.305 177.300 0.106 0.000 1.307 157 P CA -0.688 62.439 63.100 0.045 0.000 0.948 157 P CB 1.646 33.344 31.700 -0.003 0.000 1.312 158 V N -0.350 119.572 119.914 0.014 0.000 2.864 158 V HA 0.523 4.636 4.120 -0.011 0.000 0.314 158 V C -0.583 175.477 176.094 -0.056 0.000 1.073 158 V CA -0.409 61.845 62.300 -0.077 0.000 0.956 158 V CB 2.268 33.864 31.823 -0.377 0.000 1.023 158 V HN 0.598 nan 8.190 nan 0.000 0.435 159 T N 4.402 118.920 114.554 -0.061 0.000 2.824 159 T HA 0.675 5.018 4.350 -0.011 0.000 0.280 159 T C -0.845 173.812 174.700 -0.072 0.000 0.995 159 T CA -0.345 61.727 62.100 -0.047 0.000 1.009 159 T CB 1.384 70.229 68.868 -0.038 0.000 0.955 159 T HN 0.494 nan 8.240 nan 0.000 0.452 160 V N 3.272 123.156 119.914 -0.049 0.000 2.524 160 V HA 0.651 4.764 4.120 -0.011 0.000 0.297 160 V C -0.187 175.880 176.094 -0.046 0.000 1.035 160 V CA -0.901 61.348 62.300 -0.085 0.000 0.867 160 V CB 1.555 33.344 31.823 -0.057 0.000 1.004 160 V HN 1.053 nan 8.190 nan 0.000 0.426 161 S N 2.849 118.481 115.700 -0.115 0.000 2.568 161 S HA 0.840 5.304 4.470 -0.011 0.000 0.293 161 S C -1.497 173.027 174.600 -0.127 0.000 1.089 161 S CA -0.756 57.433 58.200 -0.017 0.000 0.945 161 S CB 1.890 65.091 63.200 0.003 0.000 1.077 161 S HN 0.504 nan 8.310 nan 0.000 0.485 162 W N 1.358 122.667 121.300 0.015 0.000 2.627 162 W HA 0.539 5.192 4.660 -0.011 0.000 0.339 162 W C 1.033 177.582 176.519 0.051 0.000 1.058 162 W CA 0.069 57.438 57.345 0.039 0.000 1.223 162 W CB 0.653 30.139 29.460 0.043 0.000 1.389 162 W HN 1.086 nan 8.180 nan 0.000 0.541 163 N N 0.674 119.568 118.700 0.324 0.000 3.058 163 N HA -0.354 4.380 4.740 -0.011 0.000 0.176 163 N C -0.092 175.465 175.510 0.080 0.000 0.244 163 N CA 2.402 55.559 53.050 0.178 0.000 1.993 163 N CB -1.143 37.450 38.487 0.177 0.000 1.263 163 N HN 0.390 nan 8.380 nan 0.000 0.407 164 S N -1.303 114.443 115.700 0.077 0.000 2.777 164 S HA 0.536 4.999 4.470 -0.011 0.000 0.140 164 S C 0.239 174.866 174.600 0.044 0.000 1.233 164 S CA 0.052 58.275 58.200 0.038 0.000 1.157 164 S CB 0.667 63.876 63.200 0.015 0.000 1.600 164 S HN 1.276 nan 8.310 nan 0.000 0.432 165 G N 0.628 109.466 108.800 0.064 0.000 2.283 165 G HA2 -0.133 3.820 3.960 -0.011 0.000 0.280 165 G HA3 -0.133 3.820 3.960 -0.011 0.000 0.280 165 G C 0.806 175.742 174.900 0.060 0.000 1.029 165 G CA 0.243 45.379 45.100 0.061 0.000 0.840 165 G HN 1.634 nan 8.290 nan 0.000 0.505 166 A N -1.452 121.415 122.820 0.079 0.000 2.055 166 A HA 0.682 4.996 4.320 -0.011 0.000 0.205 166 A C 0.881 178.510 177.584 0.076 0.000 1.235 166 A CA 1.259 53.335 52.037 0.065 0.000 0.822 166 A CB 0.381 19.417 19.000 0.060 0.000 0.903 166 A HN 1.380 nan 8.150 nan 0.000 0.473 167 L N 0.776 122.069 121.223 0.117 0.000 2.296 167 L HA 0.631 4.965 4.340 -0.011 0.000 0.286 167 L C 0.625 177.543 176.870 0.080 0.000 1.023 167 L CA 1.057 55.959 54.840 0.104 0.000 0.812 167 L CB 1.761 43.917 42.059 0.162 0.000 1.223 167 L HN 0.237 nan 8.230 nan 0.000 0.421 168 T N -0.530 114.034 114.554 0.016 0.000 3.028 168 T HA 0.375 4.718 4.350 -0.011 0.000 0.262 168 T C 0.796 175.451 174.700 -0.075 0.000 0.916 168 T CA 0.462 62.554 62.100 -0.012 0.000 0.873 168 T CB -0.493 68.377 68.868 0.004 0.000 1.232 168 T HN 0.743 nan 8.240 nan 0.000 0.529 169 S N 0.714 116.368 115.700 -0.077 0.000 2.443 169 S HA 0.534 4.997 4.470 -0.011 0.000 0.284 169 S C 1.391 175.890 174.600 -0.169 0.000 1.206 169 S CA 0.052 58.190 58.200 -0.103 0.000 1.074 169 S CB -1.093 62.066 63.200 -0.069 0.000 0.963 169 S HN 1.772 nan 8.310 nan 0.000 0.501 170 G N 1.197 109.859 108.800 -0.230 0.000 2.132 170 G HA2 -0.031 3.922 3.960 -0.011 0.000 0.228 170 G HA3 -0.031 3.922 3.960 -0.011 0.000 0.228 170 G C 0.323 174.947 174.900 -0.459 0.000 1.000 170 G CA 0.242 45.143 45.100 -0.330 0.000 0.693 170 G HN 2.130 nan 8.290 nan 0.000 0.515 171 V N -1.021 118.636 119.914 -0.429 0.000 2.607 171 V HA 0.808 4.921 4.120 -0.011 0.000 0.289 171 V C 0.052 175.856 176.094 -0.482 0.000 1.053 171 V CA -0.722 61.339 62.300 -0.399 0.000 0.996 171 V CB 1.070 32.746 31.823 -0.244 0.000 0.995 171 V HN 0.361 nan 8.190 nan 0.000 0.476 172 H N 2.765 121.759 119.070 -0.126 0.000 2.866 172 H HA 0.443 4.992 4.556 -0.011 0.000 0.287 172 H C -0.379 174.848 175.328 -0.169 0.000 1.106 172 H CA -0.447 55.455 56.048 -0.242 0.000 1.396 172 H CB 1.299 30.817 29.762 -0.406 0.000 1.469 172 H HN 0.796 nan 8.280 nan 0.000 0.500 173 T N 4.238 118.802 114.554 0.016 0.000 2.729 173 T HA 0.153 4.496 4.350 -0.011 0.000 0.296 173 T C 0.134 174.846 174.700 0.020 0.000 0.928 173 T CA -0.253 61.910 62.100 0.105 0.000 1.045 173 T CB 0.000 68.938 68.868 0.116 0.000 0.902 173 T HN 0.226 nan 8.240 nan 0.000 0.500 174 F N 3.623 123.639 119.950 0.109 0.000 2.378 174 F HA 0.374 4.894 4.527 -0.011 0.000 0.319 174 F C -1.598 174.244 175.800 0.070 0.000 1.155 174 F CA -2.368 55.681 58.000 0.082 0.000 1.157 174 F CB 0.163 39.209 39.000 0.076 0.000 1.252 174 F HN 0.345 nan 8.300 nan 0.000 0.550 175 P HA 0.137 nan 4.420 nan 0.000 0.267 175 P C -0.914 176.499 177.300 0.188 0.000 1.205 175 P CA -0.200 63.005 63.100 0.175 0.000 0.765 175 P CB 0.337 32.126 31.700 0.148 0.000 0.828 176 A N 3.377 126.287 122.820 0.150 0.000 2.492 176 A HA 0.392 4.705 4.320 -0.011 0.000 0.236 176 A C 0.162 177.870 177.584 0.207 0.000 1.078 176 A CA -0.035 52.114 52.037 0.185 0.000 0.773 176 A CB -0.101 18.975 19.000 0.127 0.000 1.023 176 A HN 0.486 nan 8.150 nan 0.000 0.504 177 V N 0.515 120.571 119.914 0.237 0.000 2.483 177 V HA 0.577 4.690 4.120 -0.011 0.000 0.297 177 V C -0.283 175.907 176.094 0.159 0.000 1.027 177 V CA -0.975 61.443 62.300 0.196 0.000 0.855 177 V CB 1.048 32.931 31.823 0.100 0.000 0.995 177 V HN 0.919 nan 8.190 nan 0.000 0.424 178 L N 4.243 125.504 121.223 0.063 0.000 2.562 178 L HA 0.281 4.615 4.340 -0.011 0.000 0.271 178 L C 0.575 177.344 176.870 -0.169 0.000 1.167 178 L CA 1.058 55.691 54.840 -0.345 0.000 0.917 178 L CB 0.234 42.073 42.059 -0.367 0.000 1.187 178 L HN 0.873 nan 8.230 nan 0.000 0.482 179 Q N 2.169 121.865 119.800 -0.174 0.000 2.312 179 Q HA 0.141 4.474 4.340 -0.011 0.000 0.236 179 Q C 1.476 177.423 176.000 -0.087 0.000 0.965 179 Q CA 0.391 56.140 55.803 -0.088 0.000 0.894 179 Q CB 1.276 29.979 28.738 -0.059 0.000 1.225 179 Q HN 0.890 nan 8.270 nan 0.000 0.478 180 S N -0.124 115.544 115.700 -0.053 0.000 2.413 180 S HA -0.282 4.181 4.470 -0.011 0.000 0.237 180 S C 1.911 176.480 174.600 -0.051 0.000 1.044 180 S CA 1.767 59.940 58.200 -0.045 0.000 1.024 180 S CB -0.523 62.659 63.200 -0.029 0.000 0.829 180 S HN 0.734 nan 8.310 nan 0.000 0.475 181 S N 1.520 117.189 115.700 -0.053 0.000 2.383 181 S HA 0.245 4.709 4.470 -0.011 0.000 0.227 181 S C 1.747 176.302 174.600 -0.074 0.000 1.026 181 S CA 1.279 59.448 58.200 -0.052 0.000 0.981 181 S CB -0.970 62.208 63.200 -0.037 0.000 0.818 181 S HN 1.779 nan 8.310 nan 0.000 0.472 182 G N 0.131 108.869 108.800 -0.102 0.000 2.159 182 G HA2 -0.088 3.865 3.960 -0.011 0.000 0.170 182 G HA3 -0.088 3.865 3.960 -0.011 0.000 0.170 182 G C -0.304 174.525 174.900 -0.118 0.000 1.007 182 G CA -0.018 45.008 45.100 -0.124 0.000 0.672 182 G HN 0.534 nan 8.290 nan 0.000 0.507 183 L N 0.153 121.292 121.223 -0.141 0.000 2.362 183 L HA 0.656 4.989 4.340 -0.011 0.000 0.271 183 L C 0.161 176.863 176.870 -0.280 0.000 1.002 183 L CA -1.537 53.226 54.840 -0.129 0.000 0.818 183 L CB 1.400 43.437 42.059 -0.035 0.000 1.298 183 L HN 0.070 nan 8.230 nan 0.000 0.420 184 Y N 0.721 120.806 120.300 -0.358 0.000 2.300 184 Y HA 0.444 4.987 4.550 -0.011 0.000 0.328 184 Y C 0.661 176.358 175.900 -0.340 0.000 1.270 184 Y CA 0.187 57.999 58.100 -0.480 0.000 1.352 184 Y CB 1.563 39.525 38.460 -0.830 0.000 1.286 184 Y HN 0.474 nan 8.280 nan 0.000 0.536 185 S N 2.398 118.196 115.700 0.164 0.000 2.533 185 S HA 0.735 5.198 4.470 -0.011 0.000 0.271 185 S C -1.845 172.920 174.600 0.276 0.000 1.143 185 S CA -0.733 57.637 58.200 0.283 0.000 0.891 185 S CB 0.828 64.127 63.200 0.165 0.000 1.105 185 S HN 0.705 nan 8.310 nan 0.000 0.468 186 L N 2.955 124.339 121.223 0.267 0.000 2.469 186 L HA 0.924 5.258 4.340 -0.011 0.000 0.256 186 L C -1.379 175.593 176.870 0.170 0.000 1.006 186 L CA -0.347 54.622 54.840 0.216 0.000 0.832 186 L CB 2.087 44.288 42.059 0.237 0.000 1.421 186 L HN 0.792 nan 8.230 nan 0.000 0.410 187 S N 1.138 116.954 115.700 0.193 0.000 2.538 187 S HA 0.713 5.176 4.470 -0.011 0.000 0.288 187 S C -0.973 173.851 174.600 0.374 0.000 1.108 187 S CA -0.608 57.716 58.200 0.208 0.000 0.971 187 S CB 1.761 65.014 63.200 0.088 0.000 1.041 187 S HN 0.704 nan 8.310 nan 0.000 0.483 188 S N 1.594 117.503 115.700 0.348 0.000 2.519 188 S HA 0.738 5.201 4.470 -0.011 0.000 0.309 188 S C -0.570 174.323 174.600 0.487 0.000 1.100 188 S CA -0.515 57.945 58.200 0.433 0.000 1.059 188 S CB 0.603 64.043 63.200 0.400 0.000 1.008 188 S HN 1.526 nan 8.310 nan 0.000 0.478 189 V N 2.634 122.771 119.914 0.371 0.000 2.823 189 V HA 0.927 5.040 4.120 -0.011 0.000 0.312 189 V C -0.836 175.166 176.094 -0.153 0.000 1.072 189 V CA -0.690 61.712 62.300 0.169 0.000 0.937 189 V CB 1.594 33.556 31.823 0.231 0.000 1.013 189 V HN 0.542 nan 8.190 nan 0.000 0.430 190 V N 2.070 121.696 119.914 -0.480 0.000 2.680 190 V HA 0.567 4.680 4.120 -0.011 0.000 0.309 190 V C 0.257 176.092 176.094 -0.432 0.000 1.052 190 V CA -0.250 61.666 62.300 -0.639 0.000 0.908 190 V CB 2.185 33.319 31.823 -1.148 0.000 1.001 190 V HN 1.063 nan 8.190 nan 0.000 0.431 191 T N 4.063 118.425 114.554 -0.320 0.000 2.767 191 T HA 0.650 4.993 4.350 -0.011 0.000 0.284 191 T C -0.440 174.117 174.700 -0.239 0.000 0.973 191 T CA -0.244 61.723 62.100 -0.221 0.000 0.996 191 T CB 1.134 69.931 68.868 -0.119 0.000 0.927 191 T HN 0.803 nan 8.240 nan 0.000 0.456 192 V N 2.371 122.158 119.914 -0.213 0.000 3.078 192 V HA 0.781 4.894 4.120 -0.011 0.000 0.311 192 V C -2.868 173.192 176.094 -0.058 0.000 1.138 192 V CA -3.125 59.087 62.300 -0.148 0.000 1.007 192 V CB 1.917 33.612 31.823 -0.213 0.000 1.045 192 V HN 0.540 nan 8.190 nan 0.000 0.432 193 P HA 0.087 nan 4.420 nan 0.000 0.260 193 P C 0.940 178.261 177.300 0.035 0.000 1.185 193 P CA 0.562 63.671 63.100 0.015 0.000 0.763 193 P CB 0.875 32.592 31.700 0.029 0.000 0.776 194 S N 2.286 117.998 115.700 0.020 0.000 2.440 194 S HA -0.210 4.253 4.470 -0.011 0.000 0.238 194 S C 2.368 176.994 174.600 0.043 0.000 1.010 194 S CA 1.558 59.776 58.200 0.031 0.000 0.972 194 S CB -1.174 62.036 63.200 0.017 0.000 0.774 194 S HN 0.635 nan 8.310 nan 0.000 0.501 195 S N 2.565 118.286 115.700 0.036 0.000 2.365 195 S HA -0.182 4.281 4.470 -0.011 0.000 0.225 195 S C 2.156 176.782 174.600 0.044 0.000 1.039 195 S CA 2.206 60.426 58.200 0.033 0.000 1.033 195 S CB -1.072 62.142 63.200 0.024 0.000 0.887 195 S HN 0.723 nan 8.310 nan 0.000 0.447 196 S N 1.621 117.362 115.700 0.069 0.000 2.402 196 S HA -0.002 4.461 4.470 -0.011 0.000 0.229 196 S C 1.836 176.485 174.600 0.083 0.000 1.021 196 S CA 1.150 59.395 58.200 0.074 0.000 0.974 196 S CB -0.814 62.460 63.200 0.124 0.000 0.800 196 S HN 0.561 nan 8.310 nan 0.000 0.484 197 L N 1.690 123.001 121.223 0.146 0.000 2.082 197 L HA -0.235 4.098 4.340 -0.011 0.000 0.223 197 L C 2.885 179.798 176.870 0.071 0.000 1.086 197 L CA 1.667 56.593 54.840 0.144 0.000 0.793 197 L CB -1.733 40.393 42.059 0.111 0.000 0.896 197 L HN 0.545 nan 8.230 nan 0.000 0.441 198 G N -1.168 107.658 108.800 0.043 0.000 2.524 198 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.215 198 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.215 198 G C 1.584 176.485 174.900 0.001 0.000 1.239 198 G CA 1.373 46.486 45.100 0.022 0.000 0.798 198 G HN 0.450 nan 8.290 nan 0.000 0.557 199 T N -0.868 113.680 114.554 -0.010 0.000 3.055 199 T HA 0.241 4.584 4.350 -0.011 0.000 0.265 199 T C 1.379 176.037 174.700 -0.070 0.000 1.111 199 T CA 0.813 62.895 62.100 -0.030 0.000 1.118 199 T CB 0.001 68.855 68.868 -0.024 0.000 0.909 199 T HN 0.223 nan 8.240 nan 0.000 0.501 200 Q N 1.739 121.471 119.800 -0.113 0.000 2.312 200 Q HA 0.370 4.703 4.340 -0.011 0.000 0.263 200 Q C -0.935 174.872 176.000 -0.321 0.000 0.995 200 Q CA -0.308 55.338 55.803 -0.262 0.000 0.853 200 Q CB 1.852 30.338 28.738 -0.419 0.000 1.300 200 Q HN 0.345 nan 8.270 nan 0.000 0.448 201 T N 2.549 116.927 114.554 -0.293 0.000 2.856 201 T HA 0.412 4.755 4.350 -0.011 0.000 0.292 201 T C -0.680 173.840 174.700 -0.301 0.000 0.980 201 T CA -0.182 61.804 62.100 -0.189 0.000 1.091 201 T CB 0.231 69.054 68.868 -0.076 0.000 0.936 201 T HN 0.238 nan 8.240 nan 0.000 0.503 202 Y N 1.917 122.296 120.300 0.132 0.000 2.328 202 Y HA 0.567 5.110 4.550 -0.011 0.000 0.333 202 Y C 0.044 176.099 175.900 0.258 0.000 0.958 202 Y CA -1.210 57.036 58.100 0.243 0.000 1.167 202 Y CB 0.938 39.569 38.460 0.285 0.000 1.151 202 Y HN 0.520 nan 8.280 nan 0.000 0.470 203 I N 3.949 124.736 120.570 0.361 0.000 2.474 203 I HA 0.417 4.580 4.170 -0.011 0.000 0.294 203 I C -0.494 175.492 176.117 -0.217 0.000 1.005 203 I CA -0.919 60.428 61.300 0.079 0.000 1.113 203 I CB 1.284 39.299 38.000 0.024 0.000 1.289 203 I HN 0.676 nan 8.210 nan 0.000 0.436 204 c N 3.022 121.268 118.600 -0.590 0.000 2.365 204 c HA 0.588 5.151 4.570 -0.011 0.000 0.351 204 c C -0.298 173.513 174.090 -0.466 0.000 1.240 204 c CA -0.850 54.906 56.329 -0.954 0.000 2.062 204 c CB -0.206 41.578 42.510 -1.211 0.000 2.387 204 c HN 0.821 nan 8.230 nan 0.000 0.537 205 N N 1.769 120.235 118.700 -0.390 0.000 2.511 205 N HA 0.521 5.254 4.740 -0.011 0.000 0.249 205 N C -1.159 174.231 175.510 -0.201 0.000 0.971 205 N CA -0.509 52.408 53.050 -0.221 0.000 0.938 205 N CB 1.669 40.073 38.487 -0.138 0.000 1.131 205 N HN 0.616 nan 8.380 nan 0.000 0.505 206 V N 2.049 121.854 119.914 -0.181 0.000 2.347 206 V HA 0.332 4.446 4.120 -0.011 0.000 0.280 206 V C -0.223 175.805 176.094 -0.111 0.000 1.021 206 V CA -0.727 61.477 62.300 -0.159 0.000 0.847 206 V CB 0.821 32.535 31.823 -0.182 0.000 0.990 206 V HN 0.648 nan 8.190 nan 0.000 0.444 207 N N 2.542 121.191 118.700 -0.086 0.000 2.407 207 N HA 0.267 5.001 4.740 -0.011 0.000 0.277 207 N C -0.733 174.766 175.510 -0.018 0.000 0.995 207 N CA -0.453 52.567 53.050 -0.051 0.000 0.903 207 N CB 1.026 39.486 38.487 -0.045 0.000 1.218 207 N HN 0.790 nan 8.380 nan 0.000 0.487 208 H N 3.212 122.212 119.070 -0.117 0.000 2.683 208 H HA 0.226 4.775 4.556 -0.011 0.000 0.270 208 H C 0.896 176.199 175.328 -0.042 0.000 1.201 208 H CA -0.118 55.867 56.048 -0.104 0.000 1.277 208 H CB 0.620 30.303 29.762 -0.131 0.000 1.400 208 H HN 0.695 nan 8.280 nan 0.000 0.504 209 K N 4.638 124.913 120.400 -0.208 0.000 2.063 209 K HA -0.055 4.258 4.320 -0.011 0.000 0.208 209 K C -1.087 175.361 176.600 -0.253 0.000 1.048 209 K CA 1.268 57.448 56.287 -0.179 0.000 0.928 209 K CB -1.585 30.852 32.500 -0.105 0.000 0.713 209 K HN 0.502 nan 8.250 nan 0.000 0.442 210 P HA -0.119 nan 4.420 nan 0.000 0.221 210 P C 1.299 178.474 177.300 -0.208 0.000 1.145 210 P CA 1.754 64.675 63.100 -0.297 0.000 0.795 210 P CB 0.153 31.666 31.700 -0.310 0.000 0.775 211 S N -1.751 113.781 115.700 -0.279 0.000 2.539 211 S HA 0.096 4.560 4.470 -0.011 0.000 0.221 211 S C 0.658 175.260 174.600 0.004 0.000 0.987 211 S CA -0.149 58.052 58.200 0.002 0.000 0.929 211 S CB -1.285 62.073 63.200 0.263 0.000 0.832 211 S HN 0.023 nan 8.310 nan 0.000 0.492 212 N N 1.011 119.680 118.700 -0.052 0.000 2.678 212 N HA -0.134 4.599 4.740 -0.011 0.000 0.249 212 N C -0.963 174.545 175.510 -0.004 0.000 1.119 212 N CA 1.095 54.127 53.050 -0.029 0.000 0.718 212 N CB -1.628 36.848 38.487 -0.018 0.000 1.060 212 N HN 0.350 nan 8.380 nan 0.000 0.552 213 T N 0.880 115.448 114.554 0.023 0.000 2.737 213 T HA 0.508 4.852 4.350 -0.011 0.000 0.296 213 T C 0.617 175.316 174.700 -0.001 0.000 0.922 213 T CA 0.034 62.150 62.100 0.026 0.000 1.079 213 T CB 1.149 70.057 68.868 0.067 0.000 0.892 213 T HN 0.346 nan 8.240 nan 0.000 0.514 214 K N 2.581 122.967 120.400 -0.023 0.000 2.502 214 K HA 0.705 5.018 4.320 -0.011 0.000 0.254 214 K C -0.946 175.622 176.600 -0.053 0.000 0.947 214 K CA -0.742 55.521 56.287 -0.040 0.000 0.834 214 K CB 1.340 33.819 32.500 -0.036 0.000 1.112 214 K HN 0.534 nan 8.250 nan 0.000 0.427 215 V N 2.025 121.894 119.914 -0.076 0.000 2.823 215 V HA 0.581 4.695 4.120 -0.011 0.000 0.312 215 V C -1.122 174.907 176.094 -0.108 0.000 1.072 215 V CA -0.941 61.306 62.300 -0.089 0.000 0.937 215 V CB 2.248 34.006 31.823 -0.108 0.000 1.013 215 V HN 0.937 nan 8.190 nan 0.000 0.430 216 D N 3.162 123.504 120.400 -0.096 0.000 2.505 216 D HA 0.506 5.139 4.640 -0.011 0.000 0.250 216 D C -0.194 176.049 176.300 -0.094 0.000 1.164 216 D CA -0.240 53.696 54.000 -0.107 0.000 0.870 216 D CB 1.957 42.711 40.800 -0.076 0.000 1.160 216 D HN 0.657 nan 8.370 nan 0.000 0.549 217 K N 0.356 120.684 120.400 -0.120 0.000 2.235 217 K HA 0.650 4.963 4.320 -0.011 0.000 0.266 217 K C 0.164 176.736 176.600 -0.047 0.000 0.980 217 K CA -0.873 55.368 56.287 -0.078 0.000 0.849 217 K CB 0.619 33.067 32.500 -0.086 0.000 1.098 217 K HN 0.518 nan 8.250 nan 0.000 0.445 218 K N 0.947 121.350 120.400 0.005 0.000 2.368 218 K HA 0.535 4.848 4.320 -0.011 0.000 0.282 218 K C -0.127 176.533 176.600 0.099 0.000 1.035 218 K CA -0.224 56.097 56.287 0.058 0.000 0.973 218 K CB 0.797 33.329 32.500 0.053 0.000 0.957 218 K HN 0.698 nan 8.250 nan 0.000 0.474 219 V N 4.296 124.318 119.914 0.181 0.000 2.328 219 V HA 0.300 4.414 4.120 -0.011 0.000 0.278 219 V C -0.115 176.104 176.094 0.208 0.000 1.021 219 V CA -0.666 61.762 62.300 0.213 0.000 0.838 219 V CB 0.503 32.517 31.823 0.317 0.000 0.999 219 V HN 0.955 nan 8.190 nan 0.000 0.447 220 E N 6.107 126.395 120.200 0.147 0.000 2.263 220 E HA 0.504 4.848 4.350 -0.011 0.000 0.264 220 E C -2.683 173.979 176.600 0.103 0.000 0.923 220 E CA -2.210 54.264 56.400 0.123 0.000 0.802 220 E CB 2.298 32.051 29.700 0.090 0.000 1.228 220 E HN 0.407 nan 8.360 nan 0.000 0.417 221 P HA 0.205 nan 4.420 nan 0.000 0.287 221 P C -0.791 176.542 177.300 0.055 0.000 1.307 221 P CA -0.084 63.057 63.100 0.068 0.000 0.777 221 P CB 0.718 32.456 31.700 0.064 0.000 0.883 222 K N 0.000 120.429 120.400 0.049 0.000 2.780 222 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 222 K CA 0.000 56.311 56.287 0.040 0.000 0.838 222 K CB 0.000 32.526 32.500 0.043 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543