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 1e4x_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGPSVKL ScKASGFTFT NYWMHWVKQR PGQGLEWIGE DATA SEQUENCE IPSNGRTNYN EKFKTKATLT VDKSSNTAYM QLTSEDSAVY YcARSPSDYW DATA SEQUENCE GQGTTLTVSS AKTTAPSVYP LAPVCGDTTG SSVTLGcLVK GYFPEPVTLT DATA SEQUENCE WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV TSSTWPSQSI TcNVAHPASS DATA SEQUENCE TKVDKKIEPR VPI 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 0.000 175.921 176.000 -0.132 0.000 1.003 1 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 1 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 2 V N 4.160 123.897 119.914 -0.297 0.000 2.452 2 V HA 0.030 4.154 4.120 0.006 0.000 0.286 2 V C -0.125 175.754 176.094 -0.358 0.000 0.995 2 V CA 1.204 63.221 62.300 -0.472 0.000 1.116 2 V CB 0.231 31.361 31.823 -1.155 0.000 0.954 2 V HN 0.282 nan 8.190 nan 0.000 0.473 3 Q N 4.501 124.251 119.800 -0.083 0.000 2.421 3 Q HA 0.604 4.948 4.340 0.006 0.000 0.280 3 Q C -1.711 174.347 176.000 0.096 0.000 1.085 3 Q CA -1.101 54.701 55.803 -0.002 0.000 0.807 3 Q CB 2.827 31.570 28.738 0.007 0.000 1.405 3 Q HN 0.383 nan 8.270 nan 0.000 0.419 4 L N 1.942 123.216 121.223 0.085 0.000 2.342 4 L HA 0.332 4.676 4.340 0.006 0.000 0.276 4 L C -0.579 176.315 176.870 0.039 0.000 0.997 4 L CA -0.015 54.868 54.840 0.072 0.000 0.838 4 L CB 1.666 43.766 42.059 0.069 0.000 1.224 4 L HN 0.575 nan 8.230 nan 0.000 0.416 5 Q N 3.538 123.342 119.800 0.007 0.000 2.278 5 Q HA 0.460 4.804 4.340 0.006 0.000 0.257 5 Q C -1.178 174.825 176.000 0.005 0.000 0.928 5 Q CA -0.372 55.436 55.803 0.008 0.000 0.932 5 Q CB 1.202 29.935 28.738 -0.007 0.000 1.221 5 Q HN 0.604 nan 8.270 nan 0.000 0.434 6 Q N 3.795 123.609 119.800 0.024 0.000 2.394 6 Q HA 0.491 4.835 4.340 0.006 0.000 0.273 6 Q C -2.397 173.627 176.000 0.040 0.000 1.089 6 Q CA -2.166 53.660 55.803 0.037 0.000 0.812 6 Q CB 2.042 30.804 28.738 0.041 0.000 1.353 6 Q HN 0.553 nan 8.270 nan 0.000 0.438 7 P HA -0.041 nan 4.420 nan 0.000 0.268 7 P C 0.411 177.733 177.300 0.036 0.000 1.208 7 P CA 0.173 63.299 63.100 0.044 0.000 0.777 7 P CB 0.584 32.318 31.700 0.055 0.000 0.875 8 G N 1.095 109.910 108.800 0.026 0.000 2.505 8 G HA2 0.195 4.159 3.960 0.006 0.000 0.214 8 G HA3 0.195 4.159 3.960 0.006 0.000 0.214 8 G C 0.254 175.165 174.900 0.018 0.000 1.237 8 G CA 1.054 46.164 45.100 0.017 0.000 0.802 8 G HN 0.801 nan 8.290 nan 0.000 0.549 9 A N -1.146 121.687 122.820 0.022 0.000 2.564 9 A HA 0.761 5.085 4.320 0.006 0.000 0.288 9 A C -1.355 176.250 177.584 0.035 0.000 1.164 9 A CA -0.569 51.485 52.037 0.028 0.000 0.712 9 A CB 1.382 20.389 19.000 0.012 0.000 1.303 9 A HN 0.439 nan 8.150 nan 0.000 0.418 10 E N 0.682 120.910 120.200 0.046 0.000 2.381 10 E HA 0.403 4.756 4.350 0.006 0.000 0.286 10 E C -1.967 174.671 176.600 0.062 0.000 0.960 10 E CA -0.742 55.686 56.400 0.047 0.000 0.793 10 E CB 1.714 31.441 29.700 0.044 0.000 1.225 10 E HN 0.507 nan 8.360 nan 0.000 0.420 11 L N 2.792 124.051 121.223 0.061 0.000 2.343 11 L HA 0.591 4.934 4.340 0.006 0.000 0.278 11 L C -1.514 175.411 176.870 0.092 0.000 0.996 11 L CA -0.664 54.231 54.840 0.091 0.000 0.831 11 L CB 1.392 43.506 42.059 0.091 0.000 1.232 11 L HN 0.540 nan 8.230 nan 0.000 0.413 12 V N 4.958 124.931 119.914 0.098 0.000 2.823 12 V HA 0.518 4.642 4.120 0.006 0.000 0.312 12 V C -0.052 176.091 176.094 0.081 0.000 1.072 12 V CA -1.052 61.293 62.300 0.075 0.000 0.937 12 V CB 2.205 34.058 31.823 0.050 0.000 1.013 12 V HN 0.712 nan 8.190 nan 0.000 0.430 13 K N 2.210 122.646 120.400 0.059 0.000 2.098 13 K HA 0.530 4.854 4.320 0.006 0.000 0.244 13 K C -2.862 173.756 176.600 0.030 0.000 1.014 13 K CA -1.944 54.370 56.287 0.044 0.000 0.917 13 K CB 0.188 32.704 32.500 0.027 0.000 1.072 13 K HN 0.283 nan 8.250 nan 0.000 0.477 14 P HA 0.062 nan 4.420 nan 0.000 0.271 14 P C 0.573 177.876 177.300 0.005 0.000 1.220 14 P CA 0.671 63.778 63.100 0.012 0.000 0.768 14 P CB 0.615 32.317 31.700 0.003 0.000 0.848 15 G N 3.385 112.187 108.800 0.003 0.000 2.799 15 G HA2 -0.126 3.838 3.960 0.006 0.000 0.200 15 G HA3 -0.126 3.838 3.960 0.006 0.000 0.200 15 G C -2.199 172.697 174.900 -0.007 0.000 1.206 15 G CA -0.320 44.778 45.100 -0.004 0.000 0.827 15 G HN 0.471 nan 8.290 nan 0.000 0.511 16 P HA 0.523 nan 4.420 nan 0.000 0.312 16 P C 0.242 177.532 177.300 -0.017 0.000 1.307 16 P CA 0.801 63.895 63.100 -0.010 0.000 0.738 16 P CB 0.676 32.373 31.700 -0.004 0.000 1.422 17 S N -2.046 113.639 115.700 -0.025 0.000 2.704 17 S HA 0.729 5.203 4.470 0.006 0.000 0.296 17 S C -1.061 173.512 174.600 -0.044 0.000 1.138 17 S CA -0.690 57.485 58.200 -0.041 0.000 0.875 17 S CB 1.365 64.534 63.200 -0.051 0.000 1.151 17 S HN 0.383 nan 8.310 nan 0.000 0.500 18 V N 0.327 120.198 119.914 -0.070 0.000 3.012 18 V HA 0.730 4.854 4.120 0.006 0.000 0.307 18 V C -1.719 174.313 176.094 -0.103 0.000 1.166 18 V CA -0.706 61.552 62.300 -0.070 0.000 0.974 18 V CB 2.092 33.877 31.823 -0.063 0.000 1.040 18 V HN 1.120 nan 8.190 nan 0.000 0.428 19 K N 5.873 126.229 120.400 -0.075 0.000 2.464 19 K HA 0.564 4.888 4.320 0.006 0.000 0.252 19 K C -1.186 175.412 176.600 -0.003 0.000 1.000 19 K CA -0.578 55.670 56.287 -0.065 0.000 0.951 19 K CB 0.956 33.426 32.500 -0.050 0.000 1.183 19 K HN 0.753 nan 8.250 nan 0.000 0.445 20 L N 3.096 124.268 121.223 -0.084 0.000 2.349 20 L HA 0.258 4.602 4.340 0.006 0.000 0.275 20 L C 0.414 177.380 176.870 0.159 0.000 1.115 20 L CA -0.366 54.467 54.840 -0.011 0.000 0.820 20 L CB 1.365 43.322 42.059 -0.170 0.000 1.135 20 L HN 0.647 nan 8.230 nan 0.000 0.445 21 S N 1.216 117.050 115.700 0.223 0.000 2.578 21 S HA 0.535 5.009 4.470 0.006 0.000 0.301 21 S C -0.644 174.043 174.600 0.145 0.000 1.091 21 S CA -0.844 57.413 58.200 0.095 0.000 1.032 21 S CB 1.949 65.161 63.200 0.019 0.000 1.064 21 S HN 0.689 nan 8.310 nan 0.000 0.508 22 c N 2.839 121.426 118.600 -0.022 0.000 2.801 22 c HA 0.542 5.116 4.570 0.006 0.000 0.296 22 c C -0.327 173.680 174.090 -0.139 0.000 1.054 22 c CA -0.612 55.675 56.329 -0.070 0.000 1.442 22 c CB -0.759 41.642 42.510 -0.183 0.000 1.860 22 c HN 1.061 nan 8.230 nan 0.000 0.459 23 K N 4.153 124.480 120.400 -0.122 0.000 2.273 23 K HA 0.589 4.913 4.320 0.006 0.000 0.287 23 K C 0.286 176.807 176.600 -0.131 0.000 1.089 23 K CA -0.015 56.182 56.287 -0.149 0.000 0.909 23 K CB 0.641 33.078 32.500 -0.105 0.000 1.123 23 K HN 0.815 nan 8.250 nan 0.000 0.473 24 A N 3.502 126.189 122.820 -0.221 0.000 2.404 24 A HA 0.264 4.588 4.320 0.006 0.000 0.273 24 A C -0.696 176.741 177.584 -0.244 0.000 1.144 24 A CA -0.387 51.531 52.037 -0.198 0.000 0.806 24 A CB 0.345 19.078 19.000 -0.445 0.000 1.080 24 A HN 0.676 nan 8.150 nan 0.000 0.509 25 S N 1.599 117.265 115.700 -0.057 0.000 2.733 25 S HA 0.658 5.132 4.470 0.006 0.000 0.307 25 S C 0.636 175.259 174.600 0.039 0.000 1.127 25 S CA -0.031 58.139 58.200 -0.051 0.000 1.097 25 S CB 1.098 64.279 63.200 -0.031 0.000 1.003 25 S HN 2.093 nan 8.310 nan 0.000 0.477 26 G N 1.735 110.549 108.800 0.025 0.000 2.227 26 G HA2 -0.023 3.941 3.960 0.006 0.000 0.168 26 G HA3 -0.023 3.941 3.960 0.006 0.000 0.168 26 G C -0.356 174.652 174.900 0.180 0.000 1.006 26 G CA 0.056 45.200 45.100 0.073 0.000 0.684 26 G HN 1.220 nan 8.290 nan 0.000 0.489 27 F N -1.128 118.744 119.950 -0.130 0.000 2.807 27 F HA 0.759 5.290 4.527 0.006 0.000 0.316 27 F C -0.813 174.947 175.800 -0.066 0.000 1.162 27 F CA -1.118 56.819 58.000 -0.105 0.000 0.910 27 F CB 0.671 39.564 39.000 -0.178 0.000 1.314 27 F HN 0.039 nan 8.300 nan 0.000 0.454 28 T N 3.375 117.838 114.554 -0.152 0.000 2.756 28 T HA 0.299 4.653 4.350 0.006 0.000 0.290 28 T C 0.427 175.149 174.700 0.036 0.000 0.985 28 T CA -0.304 61.680 62.100 -0.193 0.000 0.955 28 T CB 0.473 69.338 68.868 -0.005 0.000 0.930 28 T HN 0.631 nan 8.240 nan 0.000 0.451 29 F N 1.701 121.434 119.950 -0.361 0.000 2.771 29 F HA 0.141 4.672 4.527 0.007 0.000 0.299 29 F C 1.600 177.511 175.800 0.185 0.000 1.177 29 F CA -0.509 57.495 58.000 0.007 0.000 1.450 29 F CB -2.113 36.791 39.000 -0.161 0.000 1.114 29 F HN 0.417 nan 8.300 nan 0.000 0.587 30 T N 1.556 116.275 114.554 0.276 0.000 2.653 30 T HA -0.252 4.102 4.350 0.006 0.000 0.268 30 T C 1.461 176.118 174.700 -0.071 0.000 1.035 30 T CA 2.242 64.349 62.100 0.011 0.000 1.154 30 T CB -0.271 68.641 68.868 0.074 0.000 0.862 30 T HN 0.389 nan 8.240 nan 0.000 0.441 31 N N 0.055 118.759 118.700 0.008 0.000 2.270 31 N HA 0.094 4.838 4.740 0.006 0.000 0.198 31 N C -0.919 174.424 175.510 -0.280 0.000 1.117 31 N CA 0.119 53.061 53.050 -0.181 0.000 0.845 31 N CB 0.317 38.677 38.487 -0.211 0.000 0.980 31 N HN 0.441 nan 8.380 nan 0.000 0.486 32 Y N -0.332 119.946 120.300 -0.036 0.000 2.331 32 Y HA 0.267 4.821 4.550 0.007 0.000 0.338 32 Y C 0.088 176.018 175.900 0.049 0.000 0.976 32 Y CA -1.321 56.818 58.100 0.065 0.000 1.137 32 Y CB 0.395 39.000 38.460 0.242 0.000 1.172 32 Y HN -0.051 nan 8.280 nan 0.000 0.478 33 W N 4.783 126.195 121.300 0.187 0.000 2.314 33 W HA 0.105 4.769 4.660 0.006 0.000 0.339 33 W C -0.240 176.381 176.519 0.171 0.000 1.293 33 W CA -0.147 57.257 57.345 0.098 0.000 1.288 33 W CB 0.334 29.834 29.460 0.068 0.000 1.186 33 W HN 0.192 nan 8.180 nan 0.000 0.566 34 M N 4.849 124.630 119.600 0.301 0.000 2.101 34 M HA 0.234 4.718 4.480 0.006 0.000 0.340 34 M C -0.225 176.117 176.300 0.071 0.000 1.057 34 M CA -0.625 54.797 55.300 0.204 0.000 0.984 34 M CB 0.535 33.222 32.600 0.145 0.000 1.560 34 M HN 0.432 nan 8.290 nan 0.000 0.435 35 H N 1.133 120.183 119.070 -0.033 0.000 2.544 35 H HA 0.472 5.032 4.556 0.006 0.000 0.342 35 H C -1.238 173.817 175.328 -0.455 0.000 1.185 35 H CA -0.140 55.851 56.048 -0.094 0.000 1.264 35 H CB 1.700 31.521 29.762 0.098 0.000 1.607 35 H HN 0.636 nan 8.280 nan 0.000 0.550 36 W N 0.885 122.035 121.300 -0.251 0.000 2.957 36 W HA 0.401 5.065 4.660 0.006 0.000 0.336 36 W C -0.896 175.425 176.519 -0.330 0.000 1.087 36 W CA -0.671 56.518 57.345 -0.260 0.000 1.235 36 W CB 1.754 31.068 29.460 -0.242 0.000 1.399 36 W HN 0.326 nan 8.180 nan 0.000 0.480 37 V N 2.629 122.582 119.914 0.064 0.000 2.841 37 V HA 0.649 4.773 4.120 0.006 0.000 0.310 37 V C -1.189 174.989 176.094 0.141 0.000 1.090 37 V CA -1.242 61.084 62.300 0.043 0.000 0.930 37 V CB 1.892 33.748 31.823 0.056 0.000 1.014 37 V HN 0.507 nan 8.190 nan 0.000 0.425 38 K N 3.942 124.362 120.400 0.034 0.000 2.159 38 K HA 0.590 4.914 4.320 0.006 0.000 0.266 38 K C -0.854 175.752 176.600 0.010 0.000 0.975 38 K CA -0.587 55.623 56.287 -0.128 0.000 0.865 38 K CB 1.589 34.040 32.500 -0.081 0.000 1.087 38 K HN 0.929 nan 8.250 nan 0.000 0.446 39 Q N 3.908 123.695 119.800 -0.021 0.000 2.304 39 Q HA 0.335 4.679 4.340 0.006 0.000 0.270 39 Q C -1.389 174.625 176.000 0.023 0.000 1.035 39 Q CA -0.762 55.094 55.803 0.088 0.000 0.781 39 Q CB 1.563 30.441 28.738 0.234 0.000 1.261 39 Q HN 0.554 nan 8.270 nan 0.000 0.444 40 R N 3.329 123.861 120.500 0.052 0.000 2.832 40 R HA 0.395 4.739 4.340 0.006 0.000 0.271 40 R C -1.893 174.446 176.300 0.066 0.000 0.996 40 R CA -1.977 54.154 56.100 0.051 0.000 0.977 40 R CB 1.316 31.650 30.300 0.056 0.000 1.168 40 R HN 0.499 nan 8.270 nan 0.000 0.482 41 P HA -0.114 nan 4.420 nan 0.000 0.212 41 P C 1.181 178.516 177.300 0.058 0.000 1.180 41 P CA 1.211 64.349 63.100 0.063 0.000 0.906 41 P CB 0.030 31.770 31.700 0.066 0.000 0.782 42 G N -1.075 107.758 108.800 0.056 0.000 2.446 42 G HA2 -0.216 3.748 3.960 0.006 0.000 0.217 42 G HA3 -0.216 3.748 3.960 0.006 0.000 0.217 42 G C 1.333 176.264 174.900 0.051 0.000 1.168 42 G CA 0.892 46.022 45.100 0.050 0.000 0.771 42 G HN 0.280 nan 8.290 nan 0.000 0.551 43 Q N -0.641 119.195 119.800 0.059 0.000 2.929 43 Q HA 0.545 4.889 4.340 0.006 0.000 0.260 43 Q C 1.161 177.202 176.000 0.068 0.000 1.149 43 Q CA 0.836 56.679 55.803 0.066 0.000 0.546 43 Q CB -0.023 28.764 28.738 0.081 0.000 5.136 43 Q HN 0.347 nan 8.270 nan 0.000 0.357 44 G N -1.507 107.342 108.800 0.082 0.000 3.265 44 G HA2 0.532 4.496 3.960 0.006 0.000 0.171 44 G HA3 0.532 4.496 3.960 0.006 0.000 0.171 44 G C -1.563 173.402 174.900 0.108 0.000 1.110 44 G CA -0.682 44.468 45.100 0.083 0.000 0.855 44 G HN 0.256 nan 8.290 nan 0.000 0.658 45 L N 0.797 122.094 121.223 0.122 0.000 2.329 45 L HA 0.603 4.947 4.340 0.006 0.000 0.279 45 L C -0.463 176.519 176.870 0.187 0.000 1.014 45 L CA -0.384 54.552 54.840 0.161 0.000 0.814 45 L CB 2.061 44.231 42.059 0.185 0.000 1.257 45 L HN 0.432 nan 8.230 nan 0.000 0.424 46 E N 1.377 121.700 120.200 0.206 0.000 2.224 46 E HA 0.178 4.532 4.350 0.006 0.000 0.265 46 E C -1.733 175.007 176.600 0.233 0.000 0.878 46 E CA -0.709 55.847 56.400 0.261 0.000 0.759 46 E CB 2.040 31.952 29.700 0.354 0.000 1.164 46 E HN 0.467 nan 8.360 nan 0.000 0.414 47 W N 5.297 126.645 121.300 0.081 0.000 2.345 47 W HA 0.240 4.904 4.660 0.007 0.000 0.308 47 W C 0.118 176.606 176.519 -0.050 0.000 1.273 47 W CA -0.126 57.236 57.345 0.029 0.000 1.243 47 W CB 0.303 29.806 29.460 0.071 0.000 1.260 47 W HN 0.662 nan 8.180 nan 0.000 0.509 48 I N 4.723 124.931 120.570 -0.604 0.000 2.162 48 I HA 0.161 4.335 4.170 0.006 0.000 0.238 48 I C 1.580 177.238 176.117 -0.766 0.000 1.076 48 I CA 1.438 62.279 61.300 -0.765 0.000 1.353 48 I CB -0.690 36.898 38.000 -0.686 0.000 1.063 48 I HN 0.554 nan 8.210 nan 0.000 0.408 49 G N 0.008 108.055 108.800 -1.256 0.000 2.428 49 G HA2 0.507 4.471 3.960 0.006 0.000 0.304 49 G HA3 0.507 4.471 3.960 0.006 0.000 0.304 49 G C -1.894 172.344 174.900 -1.104 0.000 1.303 49 G CA -0.498 43.788 45.100 -1.357 0.000 0.825 49 G HN 0.297 nan 8.290 nan 0.000 0.484 50 E N -1.350 118.445 120.200 -0.676 0.000 2.390 50 E HA 0.729 5.083 4.350 0.006 0.000 0.280 50 E C -0.986 175.569 176.600 -0.075 0.000 0.992 50 E CA -0.939 55.281 56.400 -0.299 0.000 0.790 50 E CB 2.434 31.934 29.700 -0.333 0.000 1.248 50 E HN 0.730 nan 8.360 nan 0.000 0.447 51 I N 0.383 121.044 120.570 0.151 0.000 4.425 51 I HA 0.483 4.657 4.170 0.006 0.000 0.215 51 I C -2.226 174.004 176.117 0.188 0.000 0.887 51 I CA -1.915 59.515 61.300 0.215 0.000 1.645 51 I CB 2.477 40.522 38.000 0.075 0.000 1.175 51 I HN 0.458 nan 8.210 nan 0.000 0.375 52 P HA 0.210 nan 4.420 nan 0.000 0.328 52 P C 1.123 178.238 177.300 -0.308 0.000 1.148 52 P CA 0.297 63.094 63.100 -0.504 0.000 1.138 52 P CB 0.646 31.530 31.700 -1.360 0.000 1.381 53 S N 1.932 117.470 115.700 -0.270 0.000 2.380 53 S HA -0.196 4.278 4.470 0.006 0.000 0.229 53 S C 1.351 175.884 174.600 -0.112 0.000 1.050 53 S CA 2.610 60.712 58.200 -0.164 0.000 1.100 53 S CB -0.710 62.383 63.200 -0.179 0.000 0.984 53 S HN 0.246 nan 8.310 nan 0.000 0.434 54 N N -1.254 117.374 118.700 -0.120 0.000 2.160 54 N HA 0.295 5.039 4.740 0.006 0.000 0.226 54 N C 0.826 176.309 175.510 -0.045 0.000 1.256 54 N CA 0.714 53.724 53.050 -0.068 0.000 0.890 54 N CB -0.139 38.309 38.487 -0.065 0.000 1.116 54 N HN 0.465 nan 8.380 nan 0.000 0.517 55 G N 0.713 109.475 108.800 -0.062 0.000 2.153 55 G HA2 -0.357 3.607 3.960 0.006 0.000 0.252 55 G HA3 -0.357 3.607 3.960 0.006 0.000 0.252 55 G C -0.136 174.776 174.900 0.020 0.000 0.994 55 G CA -0.021 45.070 45.100 -0.015 0.000 0.698 55 G HN 0.396 nan 8.290 nan 0.000 0.521 56 R N 0.677 121.180 120.500 0.005 0.000 2.679 56 R HA 0.411 4.755 4.340 0.006 0.000 0.268 56 R C 0.774 177.190 176.300 0.192 0.000 1.044 56 R CA 1.257 57.410 56.100 0.088 0.000 1.105 56 R CB 0.330 30.678 30.300 0.079 0.000 0.989 56 R HN 0.527 nan 8.270 nan 0.000 0.447 57 T N -0.646 114.023 114.554 0.192 0.000 2.906 57 T HA 0.459 4.813 4.350 0.006 0.000 0.295 57 T C -0.549 174.173 174.700 0.037 0.000 1.075 57 T CA -1.122 61.027 62.100 0.081 0.000 1.005 57 T CB 2.062 70.884 68.868 -0.076 0.000 1.136 57 T HN 0.394 nan 8.240 nan 0.000 0.498 58 N N 0.795 119.393 118.700 -0.169 0.000 2.430 58 N HA 0.397 5.141 4.740 0.006 0.000 0.290 58 N C -1.887 173.491 175.510 -0.219 0.000 1.063 58 N CA -0.416 52.583 53.050 -0.084 0.000 0.883 58 N CB 1.943 40.388 38.487 -0.070 0.000 1.465 58 N HN 0.622 nan 8.380 nan 0.000 0.493 59 Y N 0.316 120.640 120.300 0.040 0.000 2.446 59 Y HA 0.301 4.855 4.550 0.006 0.000 0.338 59 Y C 0.800 176.765 175.900 0.109 0.000 1.055 59 Y CA -0.869 57.229 58.100 -0.004 0.000 1.101 59 Y CB 1.248 39.718 38.460 0.016 0.000 1.221 59 Y HN 0.407 nan 8.280 nan 0.000 0.460 60 N N 2.233 121.110 118.700 0.294 0.000 2.497 60 N HA -0.033 4.711 4.740 0.006 0.000 0.268 60 N C 0.805 176.492 175.510 0.296 0.000 1.171 60 N CA 0.310 53.580 53.050 0.368 0.000 0.948 60 N CB 0.835 39.611 38.487 0.482 0.000 1.069 60 N HN 0.703 nan 8.380 nan 0.000 0.460 61 E N 3.138 123.459 120.200 0.202 0.000 2.130 61 E HA -0.252 4.102 4.350 0.006 0.000 0.196 61 E C 1.049 177.682 176.600 0.055 0.000 0.998 61 E CA 1.261 57.729 56.400 0.113 0.000 0.806 61 E CB 0.047 29.793 29.700 0.076 0.000 0.738 61 E HN 0.626 nan 8.360 nan 0.000 0.459 62 K N -0.409 120.017 120.400 0.044 0.000 2.152 62 K HA -0.117 4.207 4.320 0.006 0.000 0.206 62 K C 1.308 177.709 176.600 -0.332 0.000 1.048 62 K CA 1.052 57.242 56.287 -0.162 0.000 0.933 62 K CB -0.048 32.312 32.500 -0.233 0.000 0.721 62 K HN 0.026 nan 8.250 nan 0.000 0.447 63 F N -0.126 119.853 119.950 0.048 0.000 2.678 63 F HA 0.212 4.742 4.527 0.006 0.000 0.305 63 F C 1.231 177.003 175.800 -0.047 0.000 1.090 63 F CA -0.244 57.769 58.000 0.022 0.000 1.272 63 F CB 0.459 39.491 39.000 0.054 0.000 1.060 63 F HN -0.181 nan 8.300 nan 0.000 0.576 64 K N -0.024 120.399 120.400 0.039 0.000 2.160 64 K HA -0.172 4.152 4.320 0.006 0.000 0.206 64 K C 1.908 178.385 176.600 -0.205 0.000 1.047 64 K CA 2.004 58.193 56.287 -0.164 0.000 0.930 64 K CB -0.481 31.953 32.500 -0.110 0.000 0.720 64 K HN 0.334 nan 8.250 nan 0.000 0.450 65 T N -2.023 112.464 114.554 -0.112 0.000 3.060 65 T HA 0.120 4.474 4.350 0.006 0.000 0.249 65 T C 1.571 176.225 174.700 -0.076 0.000 1.079 65 T CA 0.143 62.180 62.100 -0.105 0.000 1.013 65 T CB 0.397 69.218 68.868 -0.079 0.000 0.975 65 T HN -0.063 nan 8.240 nan 0.000 0.518 66 K N 2.129 122.506 120.400 -0.039 0.000 2.214 66 K HA 0.538 4.862 4.320 0.006 0.000 0.201 66 K C 0.624 177.217 176.600 -0.012 0.000 1.049 66 K CA 0.530 56.819 56.287 0.004 0.000 0.978 66 K CB 0.024 32.578 32.500 0.089 0.000 0.842 66 K HN 0.397 nan 8.250 nan 0.000 0.474 67 A N 0.222 123.040 122.820 -0.003 0.000 2.330 67 A HA 0.643 4.967 4.320 0.006 0.000 0.327 67 A C -1.066 176.482 177.584 -0.060 0.000 1.155 67 A CA -0.595 51.418 52.037 -0.041 0.000 0.803 67 A CB 1.300 20.317 19.000 0.029 0.000 1.208 67 A HN 0.186 nan 8.150 nan 0.000 0.477 68 T N 2.960 117.481 114.554 -0.054 0.000 2.812 68 T HA 0.532 4.886 4.350 0.006 0.000 0.282 68 T C -0.906 173.817 174.700 0.039 0.000 0.990 68 T CA -0.336 61.777 62.100 0.020 0.000 0.960 68 T CB 0.784 69.629 68.868 -0.038 0.000 0.948 68 T HN 0.330 nan 8.240 nan 0.000 0.438 69 L N 3.996 125.326 121.223 0.178 0.000 2.307 69 L HA 0.747 5.091 4.340 0.006 0.000 0.284 69 L C 0.843 177.785 176.870 0.122 0.000 1.023 69 L CA -0.339 54.539 54.840 0.064 0.000 0.810 69 L CB 1.337 43.404 42.059 0.013 0.000 1.231 69 L HN 0.924 nan 8.230 nan 0.000 0.423 70 T N -0.271 114.375 114.554 0.154 0.000 2.864 70 T HA 0.871 5.225 4.350 0.006 0.000 0.289 70 T C -0.814 174.045 174.700 0.266 0.000 1.082 70 T CA -0.822 61.382 62.100 0.173 0.000 1.009 70 T CB 1.863 70.810 68.868 0.132 0.000 1.234 70 T HN 0.171 nan 8.240 nan 0.000 0.526 71 V N 0.991 121.051 119.914 0.243 0.000 2.709 71 V HA 0.645 4.769 4.120 0.006 0.000 0.308 71 V C -1.511 174.776 176.094 0.322 0.000 1.062 71 V CA -0.589 61.893 62.300 0.304 0.000 0.901 71 V CB 1.992 33.904 31.823 0.148 0.000 1.003 71 V HN 1.115 nan 8.190 nan 0.000 0.425 72 D N 3.764 124.403 120.400 0.399 0.000 2.389 72 D HA 0.286 4.930 4.640 0.006 0.000 0.256 72 D C 0.111 176.543 176.300 0.220 0.000 1.239 72 D CA -0.546 53.633 54.000 0.298 0.000 0.925 72 D CB 1.106 42.116 40.800 0.350 0.000 1.145 72 D HN 0.479 nan 8.370 nan 0.000 0.542 73 K N 1.858 122.384 120.400 0.210 0.000 2.972 73 K HA 0.051 4.375 4.320 0.006 0.000 0.257 73 K C 1.087 177.693 176.600 0.010 0.000 1.118 73 K CA 0.111 56.464 56.287 0.111 0.000 1.142 73 K CB -0.334 32.273 32.500 0.178 0.000 1.252 73 K HN 0.296 nan 8.250 nan 0.000 0.266 74 S N -1.349 114.340 115.700 -0.017 0.000 2.566 74 S HA 0.032 4.505 4.470 0.006 0.000 0.234 74 S C 1.476 176.031 174.600 -0.075 0.000 1.075 74 S CA -0.086 58.103 58.200 -0.018 0.000 0.926 74 S CB 0.408 63.628 63.200 0.034 0.000 0.811 74 S HN 0.201 nan 8.310 nan 0.000 0.518 75 S N 1.795 117.411 115.700 -0.140 0.000 2.787 75 S HA 0.282 4.755 4.470 0.006 0.000 0.255 75 S C -0.119 174.241 174.600 -0.401 0.000 1.051 75 S CA -0.036 58.041 58.200 -0.205 0.000 1.124 75 S CB -0.203 62.906 63.200 -0.153 0.000 1.104 75 S HN 0.884 nan 8.310 nan 0.000 0.623 76 N N 0.991 119.386 118.700 -0.508 0.000 2.621 76 N HA -0.167 4.576 4.740 0.006 0.000 0.269 76 N C -1.218 173.579 175.510 -1.189 0.000 1.154 76 N CA 0.926 53.221 53.050 -1.259 0.000 0.696 76 N CB -1.835 35.917 38.487 -1.226 0.000 0.878 76 N HN 0.083 nan 8.380 nan 0.000 0.550 77 T N 0.724 114.924 114.554 -0.591 0.000 2.848 77 T HA 0.808 5.162 4.350 0.006 0.000 0.285 77 T C -0.036 174.684 174.700 0.033 0.000 0.995 77 T CA 0.039 61.977 62.100 -0.271 0.000 0.970 77 T CB 1.694 70.395 68.868 -0.278 0.000 0.976 77 T HN 0.729 nan 8.240 nan 0.000 0.441 78 A N 2.758 125.601 122.820 0.038 0.000 2.320 78 A HA 0.886 5.210 4.320 0.006 0.000 0.334 78 A C -1.614 176.011 177.584 0.069 0.000 1.147 78 A CA -0.592 51.581 52.037 0.227 0.000 0.820 78 A CB 0.759 19.970 19.000 0.352 0.000 1.218 78 A HN 0.808 nan 8.150 nan 0.000 0.482 79 Y N -0.341 120.172 120.300 0.356 0.000 2.524 79 Y HA 0.636 5.190 4.550 0.006 0.000 0.347 79 Y C -0.134 175.664 175.900 -0.170 0.000 1.005 79 Y CA -0.510 57.690 58.100 0.167 0.000 1.025 79 Y CB 2.539 41.031 38.460 0.054 0.000 1.275 79 Y HN 0.673 nan 8.280 nan 0.000 0.460 80 M N 3.281 122.638 119.600 -0.405 0.000 2.142 80 M HA 0.378 4.862 4.480 0.006 0.000 0.299 80 M C -1.365 174.657 176.300 -0.463 0.000 0.960 80 M CA -0.558 54.247 55.300 -0.825 0.000 0.920 80 M CB 1.465 32.950 32.600 -1.859 0.000 1.541 80 M HN 0.848 nan 8.290 nan 0.000 0.429 81 Q N 4.178 123.802 119.800 -0.295 0.000 2.215 81 Q HA 0.894 5.238 4.340 0.006 0.000 0.256 81 Q C -1.912 173.961 176.000 -0.212 0.000 0.972 81 Q CA -0.503 55.175 55.803 -0.208 0.000 0.889 81 Q CB 1.646 30.306 28.738 -0.131 0.000 1.281 81 Q HN 0.814 nan 8.270 nan 0.000 0.456 82 L N 1.428 122.651 121.223 0.000 0.000 2.643 82 L HA 0.494 4.838 4.340 0.006 0.000 0.256 82 L C -0.983 175.901 176.870 0.024 0.000 0.931 82 L CA -0.687 54.164 54.840 0.019 0.000 0.895 82 L CB 2.370 44.443 42.059 0.023 0.000 1.430 82 L HN 0.912 nan 8.230 nan 0.000 0.419 83 T N -2.923 111.655 114.554 0.039 0.000 2.865 83 T HA 0.356 4.710 4.350 0.006 0.000 0.294 83 T C 0.672 175.403 174.700 0.052 0.000 1.119 83 T CA -0.201 61.919 62.100 0.033 0.000 1.007 83 T CB 1.826 70.707 68.868 0.021 0.000 1.225 83 T HN 0.361 nan 8.240 nan 0.000 0.515 84 S N 0.130 115.855 115.700 0.041 0.000 2.407 84 S HA -0.126 4.348 4.470 0.006 0.000 0.235 84 S C 1.735 176.375 174.600 0.067 0.000 1.036 84 S CA 1.406 59.636 58.200 0.050 0.000 1.013 84 S CB -0.523 62.692 63.200 0.025 0.000 0.820 84 S HN 0.721 nan 8.310 nan 0.000 0.476 85 E N 0.748 120.984 120.200 0.061 0.000 2.472 85 E HA -0.072 4.282 4.350 0.006 0.000 0.200 85 E C 0.650 177.320 176.600 0.117 0.000 1.046 85 E CA 0.522 56.966 56.400 0.072 0.000 0.871 85 E CB -0.168 29.561 29.700 0.048 0.000 0.806 85 E HN 0.540 nan 8.360 nan 0.000 0.533 86 D N 0.313 120.796 120.400 0.139 0.000 2.340 86 D HA 0.016 4.660 4.640 0.006 0.000 0.220 86 D C 0.082 176.531 176.300 0.249 0.000 1.039 86 D CA 0.194 54.326 54.000 0.221 0.000 0.866 86 D CB 0.295 41.206 40.800 0.185 0.000 0.913 86 D HN -0.136 nan 8.370 nan 0.000 0.523 87 S N 0.624 116.425 115.700 0.169 0.000 2.488 87 S HA 0.501 4.975 4.470 0.006 0.000 0.278 87 S C 0.323 174.984 174.600 0.101 0.000 1.259 87 S CA -0.257 58.036 58.200 0.154 0.000 1.061 87 S CB 1.139 64.419 63.200 0.134 0.000 0.910 87 S HN 0.375 nan 8.310 nan 0.000 0.491 88 A N 3.194 126.054 122.820 0.066 0.000 2.375 88 A HA 0.563 4.887 4.320 0.006 0.000 0.299 88 A C -1.632 175.864 177.584 -0.147 0.000 1.044 88 A CA -0.743 51.243 52.037 -0.086 0.000 0.585 88 A CB 0.404 19.226 19.000 -0.296 0.000 1.438 88 A HN 0.543 nan 8.150 nan 0.000 0.574 89 V N 0.505 120.287 119.914 -0.219 0.000 2.435 89 V HA 0.572 4.696 4.120 0.006 0.000 0.290 89 V C -1.303 174.559 176.094 -0.387 0.000 1.030 89 V CA -0.237 61.941 62.300 -0.203 0.000 0.881 89 V CB 0.975 32.725 31.823 -0.121 0.000 0.983 89 V HN 0.659 nan 8.190 nan 0.000 0.445 90 Y N 3.735 124.002 120.300 -0.055 0.000 2.328 90 Y HA 0.622 5.176 4.550 0.006 0.000 0.337 90 Y C -0.380 175.488 175.900 -0.055 0.000 0.966 90 Y CA -0.552 57.579 58.100 0.052 0.000 1.136 90 Y CB 1.360 39.909 38.460 0.148 0.000 1.170 90 Y HN 0.527 nan 8.280 nan 0.000 0.470 91 Y N 1.870 122.280 120.300 0.184 0.000 2.457 91 Y HA 0.576 5.130 4.550 0.007 0.000 0.333 91 Y C 0.310 176.010 175.900 -0.333 0.000 1.119 91 Y CA -1.171 56.910 58.100 -0.031 0.000 1.143 91 Y CB 1.387 39.772 38.460 -0.126 0.000 1.230 91 Y HN 0.721 nan 8.280 nan 0.000 0.469 92 c N 0.681 119.007 118.600 -0.457 0.000 2.454 92 c HA 1.037 5.611 4.570 0.006 0.000 0.336 92 c C -0.288 173.444 174.090 -0.596 0.000 1.189 92 c CA -0.745 54.995 56.329 -0.982 0.000 1.877 92 c CB 0.483 42.116 42.510 -1.462 0.000 2.348 92 c HN 1.045 nan 8.230 nan 0.000 0.508 93 A N 2.238 124.744 122.820 -0.524 0.000 2.612 93 A HA 0.927 5.250 4.320 0.006 0.000 0.293 93 A C -0.697 176.873 177.584 -0.024 0.000 1.075 93 A CA -0.898 50.932 52.037 -0.345 0.000 0.680 93 A CB 1.233 19.695 19.000 -0.898 0.000 1.279 93 A HN 1.248 nan 8.150 nan 0.000 0.411 94 R N -0.301 120.262 120.500 0.104 0.000 2.758 94 R HA 0.867 5.211 4.340 0.006 0.000 0.265 94 R C -0.650 175.822 176.300 0.287 0.000 1.016 94 R CA 0.156 56.413 56.100 0.261 0.000 1.040 94 R CB 1.629 32.029 30.300 0.166 0.000 1.152 94 R HN 1.304 nan 8.270 nan 0.000 0.503 95 S N 0.796 116.774 115.700 0.463 0.000 2.626 95 S HA 0.530 5.004 4.470 0.006 0.000 0.275 95 S C -2.958 171.932 174.600 0.483 0.000 1.175 95 S CA -1.123 57.326 58.200 0.415 0.000 0.982 95 S CB 2.468 65.851 63.200 0.305 0.000 1.093 95 S HN 0.627 nan 8.310 nan 0.000 0.472 96 P HA 0.544 nan 4.420 nan 0.000 0.307 96 P C -0.171 177.309 177.300 0.300 0.000 1.307 96 P CA -0.537 62.714 63.100 0.251 0.000 0.814 96 P CB 1.144 32.927 31.700 0.138 0.000 1.311 97 S N -0.803 115.003 115.700 0.176 0.000 3.550 97 S HA -0.147 4.327 4.470 0.006 0.000 0.372 97 S C -0.417 174.238 174.600 0.092 0.000 0.966 97 S CA 0.327 58.613 58.200 0.143 0.000 1.229 97 S CB -2.240 61.110 63.200 0.250 0.000 0.917 97 S HN 0.437 nan 8.310 nan 0.000 0.496 98 D N 1.226 121.626 120.400 -0.001 0.000 2.455 98 D HA 0.393 5.037 4.640 0.006 0.000 0.241 98 D C 0.119 176.301 176.300 -0.197 0.000 1.138 98 D CA 0.793 54.796 54.000 0.005 0.000 0.877 98 D CB 0.138 40.968 40.800 0.049 0.000 1.187 98 D HN 0.468 nan 8.370 nan 0.000 0.451 99 Y N 0.026 120.361 120.300 0.059 0.000 2.477 99 Y HA 0.467 5.021 4.550 0.006 0.000 0.347 99 Y C -0.603 175.447 175.900 0.250 0.000 0.981 99 Y CA -0.995 57.148 58.100 0.072 0.000 1.033 99 Y CB 1.451 39.852 38.460 -0.098 0.000 1.245 99 Y HN 0.321 nan 8.280 nan 0.000 0.455 100 W N 0.672 122.000 121.300 0.048 0.000 2.799 100 W HA 0.718 5.381 4.660 0.006 0.000 0.349 100 W C 0.325 176.894 176.519 0.083 0.000 1.100 100 W CA -1.331 56.031 57.345 0.028 0.000 1.174 100 W CB 1.390 30.823 29.460 -0.045 0.000 1.427 100 W HN 0.647 nan 8.180 nan 0.000 0.547 101 G N 0.135 109.112 108.800 0.295 0.000 2.543 101 G HA2 0.220 4.184 3.960 0.006 0.000 0.290 101 G HA3 0.220 4.184 3.960 0.006 0.000 0.290 101 G C 0.102 175.232 174.900 0.383 0.000 1.310 101 G CA -0.333 44.905 45.100 0.230 0.000 1.025 101 G HN 0.531 nan 8.290 nan 0.000 0.502 102 Q N -1.028 118.917 119.800 0.242 0.000 2.311 102 Q HA 0.285 4.629 4.340 0.006 0.000 0.203 102 Q C 1.170 177.232 176.000 0.103 0.000 0.954 102 Q CA 0.954 56.891 55.803 0.224 0.000 0.885 102 Q CB 0.095 28.898 28.738 0.108 0.000 0.963 102 Q HN 1.097 nan 8.270 nan 0.000 0.471 103 G N -0.214 108.497 108.800 -0.149 0.000 2.719 103 G HA2 -0.156 3.808 3.960 0.006 0.000 0.686 103 G HA3 -0.156 3.808 3.960 0.006 0.000 0.686 103 G C -0.667 174.095 174.900 -0.229 0.000 1.201 103 G CA -0.542 44.158 45.100 -0.666 0.000 0.768 103 G HN 0.026 nan 8.290 nan 0.000 0.629 104 T N 2.161 116.638 114.554 -0.127 0.000 2.786 104 T HA 0.630 4.984 4.350 0.006 0.000 0.283 104 T C 0.416 175.143 174.700 0.044 0.000 0.992 104 T CA -0.132 61.978 62.100 0.017 0.000 0.954 104 T CB 1.455 70.389 68.868 0.111 0.000 0.934 104 T HN 0.768 nan 8.240 nan 0.000 0.440 105 T N 5.020 119.591 114.554 0.029 0.000 2.729 105 T HA 0.335 4.689 4.350 0.006 0.000 0.296 105 T C -0.214 174.546 174.700 0.100 0.000 0.928 105 T CA -0.536 61.593 62.100 0.048 0.000 1.045 105 T CB 0.261 69.144 68.868 0.025 0.000 0.902 105 T HN 0.319 nan 8.240 nan 0.000 0.500 106 L N 4.539 125.859 121.223 0.163 0.000 2.280 106 L HA 0.461 4.805 4.340 0.006 0.000 0.287 106 L C -0.539 176.429 176.870 0.163 0.000 1.023 106 L CA -0.363 54.586 54.840 0.182 0.000 0.819 106 L CB 1.190 43.422 42.059 0.289 0.000 1.212 106 L HN 0.575 nan 8.230 nan 0.000 0.420 107 T N 4.540 119.177 114.554 0.139 0.000 2.758 107 T HA 0.300 4.654 4.350 0.006 0.000 0.285 107 T C -0.378 174.422 174.700 0.167 0.000 0.981 107 T CA -0.268 61.931 62.100 0.164 0.000 0.965 107 T CB 1.933 70.907 68.868 0.176 0.000 0.927 107 T HN 0.451 nan 8.240 nan 0.000 0.448 108 V N 3.626 123.635 119.914 0.158 0.000 2.334 108 V HA 0.829 4.952 4.120 0.006 0.000 0.281 108 V C -0.497 175.669 176.094 0.121 0.000 1.016 108 V CA -0.049 62.327 62.300 0.127 0.000 0.832 108 V CB 1.013 32.893 31.823 0.095 0.000 0.999 108 V HN 0.866 nan 8.190 nan 0.000 0.439 109 S N 3.883 119.657 115.700 0.125 0.000 2.556 109 S HA 0.533 5.007 4.470 0.006 0.000 0.271 109 S C 0.504 175.086 174.600 -0.030 0.000 1.135 109 S CA 0.069 58.298 58.200 0.047 0.000 0.858 109 S CB 2.385 65.659 63.200 0.123 0.000 1.114 109 S HN 0.775 nan 8.310 nan 0.000 0.468 110 S N 1.473 117.098 115.700 -0.125 0.000 2.548 110 S HA 0.376 4.850 4.470 0.006 0.000 0.215 110 S C 0.827 175.296 174.600 -0.220 0.000 0.976 110 S CA 0.228 58.353 58.200 -0.125 0.000 0.908 110 S CB -0.063 63.074 63.200 -0.105 0.000 0.781 110 S HN 0.955 nan 8.310 nan 0.000 0.519 111 A N 2.706 125.238 122.820 -0.480 0.000 2.483 111 A HA 0.281 4.605 4.320 0.006 0.000 0.238 111 A C 0.375 177.739 177.584 -0.368 0.000 1.070 111 A CA -0.073 51.540 52.037 -0.706 0.000 0.770 111 A CB 0.153 18.076 19.000 -1.794 0.000 1.008 111 A HN 0.492 nan 8.150 nan 0.000 0.497 112 K N 1.184 121.495 120.400 -0.149 0.000 2.118 112 K HA 0.512 4.836 4.320 0.006 0.000 0.254 112 K C -0.491 176.256 176.600 0.245 0.000 0.961 112 K CA -0.597 55.729 56.287 0.066 0.000 0.876 112 K CB 0.636 33.159 32.500 0.038 0.000 1.077 112 K HN 0.465 nan 8.250 nan 0.000 0.440 113 T N 2.178 116.904 114.554 0.287 0.000 2.866 113 T HA 0.043 4.397 4.350 0.006 0.000 0.293 113 T C -0.418 174.450 174.700 0.281 0.000 1.005 113 T CA 0.313 62.614 62.100 0.334 0.000 1.162 113 T CB -0.008 68.986 68.868 0.211 0.000 0.968 113 T HN 0.539 nan 8.240 nan 0.000 0.530 114 T N 2.703 117.466 114.554 0.348 0.000 3.011 114 T HA 0.580 4.934 4.350 0.006 0.000 0.303 114 T C 0.010 174.810 174.700 0.168 0.000 0.997 114 T CA -0.737 61.497 62.100 0.224 0.000 1.007 114 T CB 1.414 70.386 68.868 0.174 0.000 1.017 114 T HN 0.755 nan 8.240 nan 0.000 0.443 115 A N 5.099 127.990 122.820 0.117 0.000 2.407 115 A HA 0.654 4.978 4.320 0.006 0.000 0.248 115 A C -2.111 175.431 177.584 -0.070 0.000 1.082 115 A CA -1.230 50.810 52.037 0.006 0.000 0.785 115 A CB -0.257 18.779 19.000 0.060 0.000 1.020 115 A HN 0.539 nan 8.150 nan 0.000 0.489 116 P HA 0.154 nan 4.420 nan 0.000 0.275 116 P C -0.382 176.834 177.300 -0.141 0.000 1.228 116 P CA -0.093 62.941 63.100 -0.111 0.000 0.786 116 P CB 0.821 32.371 31.700 -0.251 0.000 0.927 117 S N 0.899 116.500 115.700 -0.165 0.000 2.545 117 S HA 0.298 4.772 4.470 0.006 0.000 0.275 117 S C 0.072 174.338 174.600 -0.558 0.000 1.299 117 S CA -0.486 57.512 58.200 -0.338 0.000 1.048 117 S CB 0.372 63.355 63.200 -0.362 0.000 0.938 117 S HN 0.214 nan 8.310 nan 0.000 0.496 118 V N 4.774 124.348 119.914 -0.566 0.000 2.409 118 V HA 0.422 4.546 4.120 0.006 0.000 0.291 118 V C -1.404 174.429 176.094 -0.436 0.000 1.020 118 V CA -0.662 61.372 62.300 -0.443 0.000 0.848 118 V CB 0.632 32.308 31.823 -0.245 0.000 0.990 118 V HN 0.769 nan 8.190 nan 0.000 0.430 119 Y N 5.994 126.292 120.300 -0.003 0.000 2.364 119 Y HA 0.581 5.134 4.550 0.005 0.000 0.340 119 Y C -2.313 173.600 175.900 0.022 0.000 0.975 119 Y CA -3.446 54.662 58.100 0.014 0.000 1.089 119 Y CB 1.894 40.369 38.460 0.026 0.000 1.192 119 Y HN 0.408 nan 8.280 nan 0.000 0.454 120 P HA 0.200 nan 4.420 nan 0.000 0.281 120 P C -1.012 176.379 177.300 0.151 0.000 1.252 120 P CA -0.278 62.912 63.100 0.151 0.000 0.778 120 P CB 1.365 33.150 31.700 0.141 0.000 0.895 121 L N 3.263 124.571 121.223 0.142 0.000 2.324 121 L HA 0.534 4.878 4.340 0.006 0.000 0.274 121 L C 0.593 177.491 176.870 0.047 0.000 1.012 121 L CA -0.708 54.191 54.840 0.099 0.000 0.859 121 L CB 0.461 42.582 42.059 0.102 0.000 1.224 121 L HN 0.406 nan 8.230 nan 0.000 0.429 122 A N 5.253 128.107 122.820 0.057 0.000 2.264 122 A HA 0.921 5.245 4.320 0.006 0.000 0.304 122 A C -2.340 175.264 177.584 0.034 0.000 1.100 122 A CA -1.277 50.780 52.037 0.033 0.000 0.839 122 A CB 0.062 19.176 19.000 0.190 0.000 1.121 122 A HN 0.487 nan 8.150 nan 0.000 0.496 123 P HA 0.245 nan 4.420 nan 0.000 0.272 123 P C -0.391 176.954 177.300 0.075 0.000 1.230 123 P CA -0.346 62.781 63.100 0.044 0.000 0.788 123 P CB 0.269 32.006 31.700 0.062 0.000 0.949 124 V N 1.716 121.661 119.914 0.052 0.000 2.720 124 V HA -0.120 4.004 4.120 0.006 0.000 0.307 124 V C 0.945 177.076 176.094 0.062 0.000 1.071 124 V CA 0.101 62.429 62.300 0.048 0.000 1.199 124 V CB -0.602 31.241 31.823 0.034 0.000 0.900 124 V HN 0.764 nan 8.190 nan 0.000 0.494 125 C N 4.598 123.932 119.300 0.056 0.000 2.824 125 C HA 0.273 4.737 4.460 0.006 0.000 0.395 125 C C 2.172 177.192 174.990 0.050 0.000 1.240 125 C CA 0.771 59.822 59.018 0.056 0.000 1.892 125 C CB -1.333 26.431 27.740 0.040 0.000 2.683 125 C HN 1.360 nan 8.230 nan 0.000 0.691 126 G N 1.778 110.606 108.800 0.046 0.000 3.609 126 G HA2 -0.349 3.615 3.960 0.006 0.000 0.370 126 G HA3 -0.349 3.615 3.960 0.006 0.000 0.370 126 G C 0.319 175.244 174.900 0.042 0.000 1.603 126 G CA 1.050 46.172 45.100 0.036 0.000 1.576 126 G HN 1.131 nan 8.290 nan 0.000 0.800 127 D N 1.554 121.976 120.400 0.037 0.000 2.429 127 D HA 0.343 4.987 4.640 0.006 0.000 0.233 127 D C 0.375 176.705 176.300 0.050 0.000 1.202 127 D CA 2.605 56.627 54.000 0.037 0.000 0.879 127 D CB 0.367 41.185 40.800 0.029 0.000 1.212 127 D HN 1.878 nan 8.370 nan 0.000 0.465 128 T N -0.724 113.857 114.554 0.046 0.000 3.577 128 T HA -0.070 4.284 4.350 0.006 0.000 0.278 128 T C 0.432 175.157 174.700 0.042 0.000 0.679 128 T CA 0.221 62.349 62.100 0.047 0.000 0.971 128 T CB -1.639 67.265 68.868 0.060 0.000 1.365 128 T HN 0.675 nan 8.240 nan 0.000 0.468 129 T N 1.166 115.738 114.554 0.031 0.000 3.044 129 T HA 0.461 4.815 4.350 0.006 0.000 0.255 129 T C 1.829 176.544 174.700 0.025 0.000 1.073 129 T CA 0.945 63.060 62.100 0.025 0.000 1.125 129 T CB -0.306 68.573 68.868 0.019 0.000 0.908 129 T HN 1.561 nan 8.240 nan 0.000 0.480 130 G N 1.410 110.225 108.800 0.025 0.000 2.846 130 G HA2 0.235 4.198 3.960 0.006 0.000 0.257 130 G HA3 0.235 4.198 3.960 0.006 0.000 0.257 130 G C 1.120 176.036 174.900 0.026 0.000 1.253 130 G CA 0.256 45.370 45.100 0.023 0.000 0.918 130 G HN 0.527 nan 8.290 nan 0.000 0.597 131 S N -1.772 113.942 115.700 0.022 0.000 2.478 131 S HA 0.171 4.645 4.470 0.006 0.000 0.222 131 S C 1.172 175.788 174.600 0.026 0.000 1.008 131 S CA 0.670 58.884 58.200 0.022 0.000 0.928 131 S CB -0.115 63.094 63.200 0.015 0.000 0.781 131 S HN 1.196 nan 8.310 nan 0.000 0.518 132 S N 0.190 115.904 115.700 0.023 0.000 2.566 132 S HA 0.770 5.243 4.470 0.006 0.000 0.298 132 S C -0.971 173.642 174.600 0.022 0.000 1.083 132 S CA -0.709 57.502 58.200 0.018 0.000 0.978 132 S CB 1.941 65.142 63.200 0.003 0.000 1.073 132 S HN 0.492 nan 8.310 nan 0.000 0.491 133 V N 1.881 121.802 119.914 0.012 0.000 2.588 133 V HA 0.693 4.817 4.120 0.006 0.000 0.304 133 V C -0.815 175.217 176.094 -0.103 0.000 1.042 133 V CA -0.109 62.187 62.300 -0.006 0.000 0.877 133 V CB 2.051 33.925 31.823 0.083 0.000 0.996 133 V HN 1.126 nan 8.190 nan 0.000 0.425 134 T N 8.019 122.502 114.554 -0.118 0.000 2.794 134 T HA 0.682 5.036 4.350 0.006 0.000 0.280 134 T C -0.837 173.721 174.700 -0.236 0.000 0.987 134 T CA -0.253 61.754 62.100 -0.155 0.000 0.993 134 T CB 1.105 69.933 68.868 -0.066 0.000 0.939 134 T HN 0.395 nan 8.240 nan 0.000 0.449 135 L N 2.259 123.279 121.223 -0.337 0.000 2.319 135 L HA 0.928 5.272 4.340 0.006 0.000 0.267 135 L C 0.606 177.399 176.870 -0.128 0.000 1.011 135 L CA -0.385 54.240 54.840 -0.357 0.000 0.818 135 L CB 1.823 43.509 42.059 -0.621 0.000 1.316 135 L HN 0.841 nan 8.230 nan 0.000 0.432 136 G N -0.825 108.027 108.800 0.086 0.000 2.695 136 G HA2 0.584 4.548 3.960 0.006 0.000 0.290 136 G HA3 0.584 4.548 3.960 0.006 0.000 0.290 136 G C -2.045 173.083 174.900 0.381 0.000 1.410 136 G CA -0.442 44.831 45.100 0.288 0.000 0.844 136 G HN 0.657 nan 8.290 nan 0.000 0.478 137 c N 0.780 119.575 118.600 0.325 0.000 2.516 137 c HA 0.705 5.278 4.570 0.006 0.000 0.338 137 c C -1.055 173.106 174.090 0.117 0.000 1.132 137 c CA -0.740 55.666 56.329 0.128 0.000 1.310 137 c CB 0.191 42.614 42.510 -0.145 0.000 1.898 137 c HN 0.848 nan 8.230 nan 0.000 0.452 138 L N 7.047 128.343 121.223 0.121 0.000 2.296 138 L HA 0.789 5.133 4.340 0.006 0.000 0.286 138 L C -0.752 176.145 176.870 0.045 0.000 1.023 138 L CA 0.076 54.999 54.840 0.139 0.000 0.812 138 L CB 1.657 43.858 42.059 0.237 0.000 1.223 138 L HN 0.511 nan 8.230 nan 0.000 0.421 139 V N 5.617 125.562 119.914 0.052 0.000 2.304 139 V HA 0.472 4.596 4.120 0.006 0.000 0.278 139 V C -0.124 176.046 176.094 0.127 0.000 1.018 139 V CA -0.648 61.648 62.300 -0.006 0.000 0.814 139 V CB 0.861 32.655 31.823 -0.049 0.000 1.021 139 V HN 0.785 nan 8.190 nan 0.000 0.440 140 K N 2.985 123.418 120.400 0.055 0.000 2.259 140 K HA 0.674 4.998 4.320 0.006 0.000 0.252 140 K C 0.651 177.323 176.600 0.121 0.000 0.936 140 K CA 0.125 56.488 56.287 0.127 0.000 0.810 140 K CB 1.773 34.360 32.500 0.145 0.000 1.143 140 K HN 0.895 nan 8.250 nan 0.000 0.427 141 G N 3.140 112.005 108.800 0.109 0.000 2.324 141 G HA2 -0.260 3.703 3.960 0.006 0.000 0.292 141 G HA3 -0.260 3.703 3.960 0.006 0.000 0.292 141 G C -0.802 174.164 174.900 0.110 0.000 1.079 141 G CA 0.856 45.994 45.100 0.064 0.000 1.026 141 G HN 0.595 nan 8.290 nan 0.000 0.506 142 Y N -1.981 118.341 120.300 0.036 0.000 2.567 142 Y HA 0.897 5.452 4.550 0.007 0.000 0.333 142 Y C -0.398 175.664 175.900 0.270 0.000 1.106 142 Y CA -3.383 54.708 58.100 -0.014 0.000 1.157 142 Y CB 1.452 39.709 38.460 -0.338 0.000 1.277 142 Y HN 0.474 nan 8.280 nan 0.000 0.490 143 F N 2.788 122.878 119.950 0.233 0.000 2.654 143 F HA 0.571 5.101 4.527 0.006 0.000 0.314 143 F C -3.010 173.041 175.800 0.419 0.000 1.116 143 F CA -1.933 56.254 58.000 0.311 0.000 1.017 143 F CB 2.182 41.289 39.000 0.178 0.000 1.285 143 F HN 0.469 nan 8.300 nan 0.000 0.448 144 P HA 0.281 nan 4.420 nan 0.000 0.321 144 P C -1.078 176.153 177.300 -0.116 0.000 1.304 144 P CA -0.239 62.326 63.100 -0.891 0.000 0.759 144 P CB 1.239 32.308 31.700 -1.051 0.000 1.385 145 E N -0.035 119.957 120.200 -0.347 0.000 2.349 145 E HA 0.302 4.656 4.350 0.006 0.000 0.262 145 E C -1.731 174.806 176.600 -0.105 0.000 1.088 145 E CA -1.190 55.112 56.400 -0.164 0.000 0.899 145 E CB 0.028 29.481 29.700 -0.411 0.000 1.044 145 E HN 0.461 nan 8.360 nan 0.000 0.420 146 P HA 0.405 nan 4.420 nan 0.000 0.319 146 P C -1.093 176.230 177.300 0.038 0.000 1.291 146 P CA -0.585 62.522 63.100 0.012 0.000 0.817 146 P CB 1.288 32.965 31.700 -0.038 0.000 1.349 147 V N -1.190 118.689 119.914 -0.058 0.000 3.001 147 V HA 0.520 4.644 4.120 0.006 0.000 0.314 147 V C -0.536 175.488 176.094 -0.118 0.000 1.099 147 V CA -0.362 61.843 62.300 -0.159 0.000 0.989 147 V CB 2.299 33.806 31.823 -0.527 0.000 1.040 147 V HN 0.619 nan 8.190 nan 0.000 0.434 148 T N 4.834 119.318 114.554 -0.116 0.000 2.815 148 T HA 0.507 4.861 4.350 0.006 0.000 0.289 148 T C -0.821 173.804 174.700 -0.125 0.000 1.000 148 T CA -0.088 61.955 62.100 -0.096 0.000 0.958 148 T CB 0.853 69.676 68.868 -0.075 0.000 0.944 148 T HN 0.509 nan 8.240 nan 0.000 0.442 149 L N 4.773 125.918 121.223 -0.130 0.000 2.313 149 L HA 0.784 5.128 4.340 0.006 0.000 0.283 149 L C 0.030 176.793 176.870 -0.178 0.000 1.013 149 L CA -0.219 54.507 54.840 -0.191 0.000 0.816 149 L CB 1.247 43.185 42.059 -0.201 0.000 1.236 149 L HN 0.757 nan 8.230 nan 0.000 0.419 150 T N -0.486 113.928 114.554 -0.234 0.000 2.907 150 T HA 0.596 4.950 4.350 0.006 0.000 0.290 150 T C -1.222 173.300 174.700 -0.297 0.000 1.066 150 T CA -0.656 61.356 62.100 -0.146 0.000 1.012 150 T CB 1.217 70.050 68.868 -0.059 0.000 1.184 150 T HN 0.531 nan 8.240 nan 0.000 0.522 151 W N 0.595 121.878 121.300 -0.029 0.000 2.632 151 W HA 0.554 5.218 4.660 0.007 0.000 0.328 151 W C 0.011 176.522 176.519 -0.013 0.000 1.044 151 W CA -0.442 56.890 57.345 -0.023 0.000 1.225 151 W CB 0.862 30.302 29.460 -0.034 0.000 1.396 151 W HN 0.781 nan 8.180 nan 0.000 0.499 152 N N 1.787 120.623 118.700 0.226 0.000 2.714 152 N HA -0.248 4.496 4.740 0.006 0.000 0.252 152 N C 0.248 175.806 175.510 0.080 0.000 1.014 152 N CA 1.671 54.803 53.050 0.137 0.000 0.735 152 N CB -1.619 36.952 38.487 0.141 0.000 0.924 152 N HN 0.558 nan 8.380 nan 0.000 0.540 153 S N -3.461 112.266 115.700 0.045 0.000 3.445 153 S HA -0.168 4.306 4.470 0.006 0.000 0.319 153 S C 1.393 176.006 174.600 0.022 0.000 1.209 153 S CA 1.796 60.005 58.200 0.016 0.000 0.934 153 S CB -1.597 61.611 63.200 0.013 0.000 0.999 153 S HN 1.681 nan 8.310 nan 0.000 0.582 154 G N -0.280 108.547 108.800 0.046 0.000 2.213 154 G HA2 -0.292 3.672 3.960 0.006 0.000 0.226 154 G HA3 -0.292 3.672 3.960 0.006 0.000 0.226 154 G C 0.878 175.808 174.900 0.049 0.000 0.992 154 G CA 0.799 45.925 45.100 0.044 0.000 0.632 154 G HN 1.678 nan 8.290 nan 0.000 0.511 155 S N -0.861 114.871 115.700 0.054 0.000 2.489 155 S HA 0.399 4.873 4.470 0.006 0.000 0.228 155 S C 0.943 175.572 174.600 0.048 0.000 0.995 155 S CA 1.210 59.437 58.200 0.044 0.000 0.934 155 S CB 0.279 63.503 63.200 0.041 0.000 0.771 155 S HN 1.278 nan 8.310 nan 0.000 0.522 156 L N 1.425 122.694 121.223 0.077 0.000 2.313 156 L HA 0.642 4.986 4.340 0.006 0.000 0.273 156 L C 0.612 177.513 176.870 0.051 0.000 1.028 156 L CA -0.017 54.854 54.840 0.053 0.000 0.871 156 L CB 1.338 43.437 42.059 0.067 0.000 1.242 156 L HN 0.130 nan 8.230 nan 0.000 0.434 157 S N 1.203 116.905 115.700 0.003 0.000 2.641 157 S HA 0.222 4.696 4.470 0.006 0.000 0.239 157 S C 0.705 175.266 174.600 -0.065 0.000 1.081 157 S CA 0.517 58.710 58.200 -0.011 0.000 0.904 157 S CB 0.192 63.387 63.200 -0.009 0.000 0.803 157 S HN 0.774 nan 8.310 nan 0.000 0.510 158 S N -0.532 115.119 115.700 -0.082 0.000 2.687 158 S HA 0.632 5.106 4.470 0.006 0.000 0.283 158 S C 0.988 175.488 174.600 -0.167 0.000 1.170 158 S CA 0.177 58.310 58.200 -0.112 0.000 1.008 158 S CB 0.966 64.121 63.200 -0.076 0.000 1.026 158 S HN 1.145 nan 8.310 nan 0.000 0.541 159 G N -0.463 108.213 108.800 -0.206 0.000 2.143 159 G HA2 -0.191 3.773 3.960 0.006 0.000 0.248 159 G HA3 -0.191 3.773 3.960 0.006 0.000 0.248 159 G C -0.136 174.537 174.900 -0.377 0.000 0.991 159 G CA 0.083 45.036 45.100 -0.246 0.000 0.689 159 G HN 1.107 nan 8.290 nan 0.000 0.522 160 V N 2.004 121.662 119.914 -0.428 0.000 2.435 160 V HA 0.593 4.717 4.120 0.006 0.000 0.290 160 V C -0.106 175.637 176.094 -0.585 0.000 1.030 160 V CA -0.947 61.116 62.300 -0.395 0.000 0.881 160 V CB 1.667 33.385 31.823 -0.175 0.000 0.983 160 V HN 0.348 nan 8.190 nan 0.000 0.445 161 H N 2.256 121.257 119.070 -0.115 0.000 2.708 161 H HA 0.415 4.975 4.556 0.006 0.000 0.320 161 H C -0.543 174.558 175.328 -0.378 0.000 0.991 161 H CA -0.400 55.457 56.048 -0.318 0.000 1.243 161 H CB 1.883 31.385 29.762 -0.434 0.000 1.446 161 H HN 0.522 nan 8.280 nan 0.000 0.502 162 T N 5.136 119.543 114.554 -0.246 0.000 2.772 162 T HA 0.299 4.653 4.350 0.006 0.000 0.288 162 T C 0.222 174.785 174.700 -0.228 0.000 0.994 162 T CA -0.512 61.524 62.100 -0.107 0.000 0.951 162 T CB 0.072 68.947 68.868 0.011 0.000 0.933 162 T HN 0.179 nan 8.240 nan 0.000 0.447 163 F N 3.511 123.534 119.950 0.120 0.000 2.375 163 F HA 0.408 4.938 4.527 0.006 0.000 0.333 163 F C -1.673 174.180 175.800 0.090 0.000 1.104 163 F CA -2.486 55.572 58.000 0.097 0.000 1.149 163 F CB 0.004 39.058 39.000 0.091 0.000 1.190 163 F HN 0.333 nan 8.300 nan 0.000 0.533 164 P HA 0.090 nan 4.420 nan 0.000 0.265 164 P C -0.858 176.560 177.300 0.196 0.000 1.187 164 P CA -0.199 63.007 63.100 0.176 0.000 0.766 164 P CB 0.355 32.145 31.700 0.150 0.000 0.820 165 A N 2.923 125.846 122.820 0.172 0.000 2.462 165 A HA 0.317 4.641 4.320 0.006 0.000 0.243 165 A C -0.016 177.697 177.584 0.215 0.000 1.076 165 A CA -0.058 52.104 52.037 0.208 0.000 0.773 165 A CB 0.090 19.193 19.000 0.172 0.000 1.010 165 A HN 0.450 nan 8.150 nan 0.000 0.493 166 V N 3.270 123.304 119.914 0.200 0.000 2.715 166 V HA 0.496 4.620 4.120 0.006 0.000 0.310 166 V C -0.770 175.384 176.094 0.100 0.000 1.054 166 V CA -0.862 61.525 62.300 0.145 0.000 0.928 166 V CB 1.726 33.598 31.823 0.082 0.000 1.007 166 V HN 0.867 nan 8.190 nan 0.000 0.437 167 L N 6.626 127.850 121.223 0.003 0.000 2.282 167 L HA 0.406 4.749 4.340 0.006 0.000 0.287 167 L C 0.131 176.902 176.870 -0.165 0.000 1.075 167 L CA 0.300 54.997 54.840 -0.239 0.000 0.839 167 L CB 0.803 42.700 42.059 -0.269 0.000 1.219 167 L HN 0.800 nan 8.230 nan 0.000 0.434 168 Q N 4.255 123.961 119.800 -0.157 0.000 2.256 168 Q HA 0.422 4.766 4.340 0.006 0.000 0.254 168 Q C 0.489 176.414 176.000 -0.126 0.000 0.916 168 Q CA 0.487 56.231 55.803 -0.099 0.000 0.932 168 Q CB 1.225 29.930 28.738 -0.054 0.000 1.207 168 Q HN 0.932 nan 8.270 nan 0.000 0.426 169 S N 3.613 119.254 115.700 -0.099 0.000 4.112 169 S HA -0.340 4.134 4.470 0.006 0.000 0.602 169 S C 0.459 174.968 174.600 -0.151 0.000 1.939 169 S CA 1.737 59.876 58.200 -0.102 0.000 4.230 169 S CB -1.922 61.228 63.200 -0.084 0.000 0.245 169 S HN 1.007 nan 8.310 nan 0.000 0.530 170 D N 2.258 122.555 120.400 -0.173 0.000 2.402 170 D HA 0.455 5.099 4.640 0.006 0.000 0.216 170 D C 0.545 176.674 176.300 -0.285 0.000 1.128 170 D CA -0.166 53.689 54.000 -0.241 0.000 0.833 170 D CB -0.370 40.281 40.800 -0.248 0.000 0.971 170 D HN 0.659 nan 8.370 nan 0.000 0.503 171 L N 0.211 121.290 121.223 -0.239 0.000 2.330 171 L HA 0.454 4.798 4.340 0.006 0.000 0.271 171 L C -0.609 176.051 176.870 -0.350 0.000 1.013 171 L CA -1.346 53.375 54.840 -0.199 0.000 0.816 171 L CB 1.271 43.280 42.059 -0.083 0.000 1.287 171 L HN -0.136 nan 8.230 nan 0.000 0.435 172 Y N -0.032 120.086 120.300 -0.303 0.000 2.335 172 Y HA 0.457 5.010 4.550 0.006 0.000 0.323 172 Y C 0.413 176.012 175.900 -0.502 0.000 1.224 172 Y CA -0.238 57.565 58.100 -0.496 0.000 1.241 172 Y CB 1.857 39.790 38.460 -0.877 0.000 1.235 172 Y HN 0.403 nan 8.280 nan 0.000 0.492 173 T N 4.199 118.747 114.554 -0.009 0.000 2.912 173 T HA 0.694 5.048 4.350 0.006 0.000 0.299 173 T C -1.470 173.377 174.700 0.245 0.000 1.052 173 T CA -0.699 61.490 62.100 0.148 0.000 0.996 173 T CB 1.289 70.216 68.868 0.098 0.000 1.070 173 T HN 0.480 nan 8.240 nan 0.000 0.465 174 L N -0.029 121.374 121.223 0.301 0.000 2.491 174 L HA 1.032 5.376 4.340 0.006 0.000 0.254 174 L C -0.513 176.481 176.870 0.207 0.000 1.048 174 L CA -0.917 54.075 54.840 0.253 0.000 0.855 174 L CB 1.623 43.845 42.059 0.272 0.000 1.466 174 L HN 0.684 nan 8.230 nan 0.000 0.409 175 S N -0.547 115.303 115.700 0.251 0.000 2.627 175 S HA 0.930 5.404 4.470 0.006 0.000 0.283 175 S C -0.762 174.082 174.600 0.407 0.000 1.127 175 S CA -0.293 58.063 58.200 0.260 0.000 0.863 175 S CB 1.526 64.839 63.200 0.188 0.000 1.121 175 S HN 1.244 nan 8.310 nan 0.000 0.479 176 S N 0.516 116.446 115.700 0.384 0.000 2.546 176 S HA 0.760 5.234 4.470 0.006 0.000 0.272 176 S C -0.866 174.051 174.600 0.527 0.000 1.140 176 S CA -0.408 58.063 58.200 0.452 0.000 0.920 176 S CB 1.290 64.727 63.200 0.396 0.000 1.083 176 S HN 1.398 nan 8.310 nan 0.000 0.476 177 S N 2.239 118.195 115.700 0.427 0.000 2.648 177 S HA 0.928 5.402 4.470 0.006 0.000 0.305 177 S C -0.754 173.786 174.600 -0.099 0.000 1.094 177 S CA -0.690 57.643 58.200 0.222 0.000 0.983 177 S CB 1.395 64.741 63.200 0.244 0.000 1.101 177 S HN 1.044 nan 8.310 nan 0.000 0.514 178 V N -0.226 119.427 119.914 -0.435 0.000 2.808 178 V HA 0.691 4.815 4.120 0.006 0.000 0.308 178 V C -0.602 175.236 176.094 -0.426 0.000 1.099 178 V CA -0.681 61.228 62.300 -0.652 0.000 0.920 178 V CB 1.443 32.590 31.823 -1.127 0.000 1.014 178 V HN 0.982 nan 8.190 nan 0.000 0.425 179 T N 3.758 118.134 114.554 -0.297 0.000 2.792 179 T HA 0.781 5.135 4.350 0.006 0.000 0.280 179 T C -0.245 174.356 174.700 -0.164 0.000 0.990 179 T CA -0.503 61.483 62.100 -0.189 0.000 0.960 179 T CB 1.632 70.445 68.868 -0.091 0.000 0.939 179 T HN 1.152 nan 8.240 nan 0.000 0.439 180 V N 0.322 120.161 119.914 -0.124 0.000 3.160 180 V HA 0.879 5.003 4.120 0.006 0.000 0.310 180 V C 0.313 176.401 176.094 -0.010 0.000 1.181 180 V CA -1.282 60.979 62.300 -0.065 0.000 1.047 180 V CB 1.367 33.163 31.823 -0.045 0.000 1.068 180 V HN 0.905 nan 8.190 nan 0.000 0.441 181 T N -0.822 113.740 114.554 0.012 0.000 2.813 181 T HA 0.244 4.598 4.350 0.006 0.000 0.297 181 T C 1.045 175.785 174.700 0.067 0.000 1.036 181 T CA 0.425 62.543 62.100 0.030 0.000 1.044 181 T CB 0.907 69.788 68.868 0.023 0.000 0.993 181 T HN 0.846 nan 8.240 nan 0.000 0.535 182 S N 0.595 116.336 115.700 0.068 0.000 2.481 182 S HA -0.043 4.431 4.470 0.006 0.000 0.231 182 S C 2.143 176.786 174.600 0.071 0.000 0.996 182 S CA 0.723 58.981 58.200 0.095 0.000 0.942 182 S CB -0.449 62.794 63.200 0.072 0.000 0.768 182 S HN 0.927 nan 8.310 nan 0.000 0.520 183 S N 0.272 116.001 115.700 0.048 0.000 2.603 183 S HA 0.069 4.543 4.470 0.006 0.000 0.220 183 S C 1.371 175.993 174.600 0.036 0.000 0.967 183 S CA 0.418 58.636 58.200 0.029 0.000 0.920 183 S CB -0.233 62.978 63.200 0.018 0.000 0.773 183 S HN 0.345 nan 8.310 nan 0.000 0.529 184 T N 0.080 114.674 114.554 0.067 0.000 3.021 184 T HA 0.208 4.562 4.350 0.006 0.000 0.245 184 T C -0.317 174.474 174.700 0.151 0.000 1.028 184 T CA 0.217 62.369 62.100 0.087 0.000 1.139 184 T CB -0.001 68.917 68.868 0.085 0.000 0.884 184 T HN 0.676 nan 8.240 nan 0.000 0.457 185 W N 3.173 124.464 121.300 -0.016 0.000 2.883 185 W HA 0.457 5.120 4.660 0.005 0.000 0.335 185 W C -2.473 174.044 176.519 -0.004 0.000 1.083 185 W CA -2.167 55.173 57.345 -0.009 0.000 1.233 185 W CB 1.733 31.181 29.460 -0.020 0.000 1.412 185 W HN -0.213 nan 8.180 nan 0.000 0.490 186 P HA -0.025 nan 4.420 nan 0.000 0.257 186 P C 1.032 177.999 177.300 -0.556 0.000 1.325 186 P CA 0.783 63.041 63.100 -1.403 0.000 0.850 186 P CB 0.265 31.048 31.700 -1.528 0.000 1.324 187 S N -0.972 114.571 115.700 -0.263 0.000 2.419 187 S HA -0.116 4.358 4.470 0.006 0.000 0.233 187 S C 0.985 175.543 174.600 -0.070 0.000 1.016 187 S CA 0.558 58.678 58.200 -0.134 0.000 0.974 187 S CB -0.726 62.430 63.200 -0.072 0.000 0.786 187 S HN 0.288 nan 8.310 nan 0.000 0.492 188 Q N 1.208 121.000 119.800 -0.014 0.000 2.312 188 Q HA 0.530 4.874 4.340 0.006 0.000 0.263 188 Q C -0.813 175.261 176.000 0.123 0.000 0.995 188 Q CA -0.448 55.386 55.803 0.052 0.000 0.853 188 Q CB 1.854 30.639 28.738 0.078 0.000 1.300 188 Q HN 0.246 nan 8.270 nan 0.000 0.448 189 S N 2.346 118.114 115.700 0.113 0.000 2.549 189 S HA 0.253 4.726 4.470 0.006 0.000 0.286 189 S C -0.362 174.385 174.600 0.245 0.000 1.314 189 S CA -0.020 58.282 58.200 0.171 0.000 1.062 189 S CB 0.103 63.371 63.200 0.114 0.000 0.865 189 S HN 0.425 nan 8.310 nan 0.000 0.498 190 I N 4.269 125.044 120.570 0.342 0.000 2.512 190 I HA 0.304 4.478 4.170 0.006 0.000 0.287 190 I C -0.306 176.010 176.117 0.332 0.000 1.069 190 I CA -0.526 60.957 61.300 0.305 0.000 1.056 190 I CB 2.273 40.391 38.000 0.197 0.000 1.229 190 I HN 0.662 nan 8.210 nan 0.000 0.429 191 T N 1.816 116.559 114.554 0.316 0.000 2.876 191 T HA 0.394 4.747 4.350 0.006 0.000 0.289 191 T C -0.592 174.171 174.700 0.105 0.000 1.014 191 T CA -0.698 61.529 62.100 0.211 0.000 0.986 191 T CB 1.700 70.634 68.868 0.110 0.000 1.021 191 T HN 0.593 nan 8.240 nan 0.000 0.458 192 c N 3.682 122.172 118.600 -0.184 0.000 2.388 192 c HA 0.705 5.278 4.570 0.006 0.000 0.362 192 c C -0.397 173.470 174.090 -0.372 0.000 1.266 192 c CA -0.432 55.483 56.329 -0.690 0.000 2.028 192 c CB -1.093 40.958 42.510 -0.765 0.000 2.440 192 c HN 1.015 nan 8.230 nan 0.000 0.547 193 N N 3.276 121.752 118.700 -0.373 0.000 2.296 193 N HA 0.662 5.406 4.740 0.006 0.000 0.294 193 N C -1.632 173.735 175.510 -0.239 0.000 1.033 193 N CA -0.630 52.286 53.050 -0.222 0.000 0.839 193 N CB 1.910 40.314 38.487 -0.139 0.000 1.395 193 N HN 0.401 nan 8.380 nan 0.000 0.479 194 V N 0.727 120.525 119.914 -0.192 0.000 2.482 194 V HA 0.787 4.911 4.120 0.006 0.000 0.295 194 V C -0.514 175.498 176.094 -0.137 0.000 1.026 194 V CA -0.835 61.350 62.300 -0.191 0.000 0.856 194 V CB 1.340 33.028 31.823 -0.224 0.000 1.001 194 V HN 0.869 nan 8.190 nan 0.000 0.424 195 A N 3.097 125.846 122.820 -0.117 0.000 2.305 195 A HA 0.712 5.036 4.320 0.006 0.000 0.322 195 A C -0.428 177.133 177.584 -0.040 0.000 1.187 195 A CA -0.429 51.564 52.037 -0.073 0.000 0.825 195 A CB 0.557 19.516 19.000 -0.068 0.000 1.164 195 A HN 0.992 nan 8.150 nan 0.000 0.498 196 H N 4.798 123.786 119.070 -0.137 0.000 2.675 196 H HA 0.253 4.812 4.556 0.006 0.000 0.258 196 H C -2.125 173.156 175.328 -0.079 0.000 1.271 196 H CA -1.943 54.024 56.048 -0.136 0.000 1.462 196 H CB 1.533 31.211 29.762 -0.140 0.000 1.467 196 H HN 0.423 nan 8.280 nan 0.000 0.501 197 P HA -0.203 nan 4.420 nan 0.000 0.216 197 P C 1.393 178.526 177.300 -0.277 0.000 1.154 197 P CA 1.832 64.801 63.100 -0.219 0.000 0.865 197 P CB 0.151 31.747 31.700 -0.174 0.000 0.789 198 A N 0.102 122.635 122.820 -0.479 0.000 1.972 198 A HA -0.142 4.182 4.320 0.006 0.000 0.219 198 A C 2.168 179.629 177.584 -0.205 0.000 1.169 198 A CA 2.194 54.030 52.037 -0.336 0.000 0.635 198 A CB -1.323 17.458 19.000 -0.366 0.000 0.810 198 A HN 0.393 nan 8.150 nan 0.000 0.446 199 S N -1.707 113.863 115.700 -0.217 0.000 2.577 199 S HA 0.237 4.711 4.470 0.006 0.000 0.219 199 S C 0.588 175.196 174.600 0.013 0.000 0.962 199 S CA 0.656 58.881 58.200 0.040 0.000 0.921 199 S CB -0.348 63.016 63.200 0.273 0.000 0.789 199 S HN 0.752 nan 8.310 nan 0.000 0.497 200 S N 1.580 117.252 115.700 -0.047 0.000 3.581 200 S HA -0.148 4.326 4.470 0.006 0.000 0.354 200 S C 0.423 175.019 174.600 -0.006 0.000 1.059 200 S CA 1.008 59.190 58.200 -0.031 0.000 1.060 200 S CB -2.638 60.551 63.200 -0.020 0.000 0.908 200 S HN 1.087 nan 8.310 nan 0.000 0.475 201 T N -1.435 113.127 114.554 0.013 0.000 2.925 201 T HA 0.759 5.113 4.350 0.006 0.000 0.285 201 T C -0.694 174.002 174.700 -0.007 0.000 1.021 201 T CA -0.900 61.209 62.100 0.015 0.000 1.042 201 T CB 2.115 71.008 68.868 0.041 0.000 1.037 201 T HN 0.243 nan 8.240 nan 0.000 0.481 202 K N 1.442 121.828 120.400 -0.023 0.000 2.656 202 K HA 0.581 4.905 4.320 0.006 0.000 0.253 202 K C -1.741 174.831 176.600 -0.046 0.000 1.002 202 K CA -0.688 55.574 56.287 -0.042 0.000 0.880 202 K CB 2.523 34.999 32.500 -0.039 0.000 1.232 202 K HN 0.467 nan 8.250 nan 0.000 0.456 203 V N 2.272 122.147 119.914 -0.066 0.000 2.823 203 V HA 0.397 4.521 4.120 0.006 0.000 0.312 203 V C -0.907 175.138 176.094 -0.081 0.000 1.072 203 V CA -0.807 61.454 62.300 -0.065 0.000 0.937 203 V CB 2.245 34.022 31.823 -0.077 0.000 1.013 203 V HN 0.673 nan 8.190 nan 0.000 0.430 204 D N 2.759 123.123 120.400 -0.059 0.000 2.252 204 D HA 0.616 5.260 4.640 0.006 0.000 0.245 204 D C -0.683 175.593 176.300 -0.041 0.000 1.009 204 D CA -0.616 53.349 54.000 -0.058 0.000 0.870 204 D CB 2.233 43.017 40.800 -0.027 0.000 1.251 204 D HN 0.235 nan 8.370 nan 0.000 0.460 205 K N 1.071 121.444 120.400 -0.045 0.000 2.640 205 K HA 0.197 4.521 4.320 0.006 0.000 0.245 205 K C -0.629 175.998 176.600 0.044 0.000 0.962 205 K CA -0.567 55.718 56.287 -0.004 0.000 0.896 205 K CB 1.522 34.005 32.500 -0.030 0.000 1.147 205 K HN 0.155 nan 8.250 nan 0.000 0.445 206 K N 3.948 124.398 120.400 0.082 0.000 2.326 206 K HA 0.252 4.576 4.320 0.006 0.000 0.275 206 K C -0.305 176.412 176.600 0.194 0.000 1.018 206 K CA -0.430 55.942 56.287 0.142 0.000 0.962 206 K CB 0.543 33.117 32.500 0.125 0.000 0.953 206 K HN 0.416 nan 8.250 nan 0.000 0.475 207 I N 4.125 124.864 120.570 0.281 0.000 2.315 207 I HA 0.226 4.400 4.170 0.006 0.000 0.291 207 I C 0.029 176.458 176.117 0.518 0.000 1.006 207 I CA -0.103 61.389 61.300 0.320 0.000 1.265 207 I CB 0.883 38.996 38.000 0.189 0.000 1.387 207 I HN 0.704 nan 8.210 nan 0.000 0.475 208 E N 6.967 127.421 120.200 0.424 0.000 2.277 208 E HA 0.500 4.854 4.350 0.006 0.000 0.266 208 E C -2.470 174.369 176.600 0.398 0.000 0.901 208 E CA -1.905 54.719 56.400 0.373 0.000 0.782 208 E CB 1.732 31.536 29.700 0.173 0.000 1.228 208 E HN 0.301 nan 8.360 nan 0.000 0.424 209 P HA 0.061 nan 4.420 nan 0.000 0.268 209 P C -0.011 177.380 177.300 0.153 0.000 1.205 209 P CA 0.134 63.365 63.100 0.219 0.000 0.771 209 P CB 0.632 32.318 31.700 -0.023 0.000 0.858 210 R N 0.979 121.569 120.500 0.151 0.000 2.193 210 R HA 0.123 4.467 4.340 0.006 0.000 0.213 210 R C 0.737 177.075 176.300 0.063 0.000 1.055 210 R CA 0.638 56.796 56.100 0.097 0.000 0.995 210 R CB 0.079 30.432 30.300 0.089 0.000 0.893 210 R HN 0.314 nan 8.270 nan 0.000 0.459 211 V N 0.761 120.710 119.914 0.059 0.000 3.078 211 V HA 0.390 4.514 4.120 0.006 0.000 0.311 211 V C -2.607 173.498 176.094 0.017 0.000 1.138 211 V CA -2.933 59.389 62.300 0.036 0.000 1.007 211 V CB 2.250 34.100 31.823 0.045 0.000 1.045 211 V HN -0.082 nan 8.190 nan 0.000 0.432 212 P HA 0.346 nan 4.420 nan 0.000 0.263 212 P C -0.864 176.426 177.300 -0.017 0.000 1.195 212 P CA 0.612 63.704 63.100 -0.013 0.000 0.762 212 P CB 0.075 31.769 31.700 -0.010 0.000 0.799 213 I N 0.000 120.544 120.570 -0.043 0.000 2.984 213 I HA 0.000 4.174 4.170 0.006 0.000 0.288 213 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 213 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494