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 3kni_1_H DATA FIRST_RESID 8 DATA SEQUENCE PIPVPKGVSV EVAPGRVKVK GPKGELEVPV SPEMRVVVEE GVVRVERPSD DATA SEQUENCE ERRHKSLHGL TRTLIANAVK GVSEGYSKEL LIKGIGYRAR LVGRALELTV DATA SEQUENCE GFSHPVVVEP PEGITFEVPE PTRVRVSGID KQKVGQVAAN IRAIRKPSAY DATA SEQUENCE HEKGIYYAGE PVRL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.321 177.300 0.035 0.000 1.155 8 P CA 0.000 63.138 63.100 0.064 0.000 0.800 8 P CB 0.000 31.751 31.700 0.085 0.000 0.726 9 I N 2.534 123.114 120.570 0.016 0.000 6.010 9 I HA -0.057 4.113 4.170 0.000 0.000 0.127 9 I C -2.738 173.381 176.117 0.003 0.000 1.820 9 I CA -0.403 60.903 61.300 0.010 0.000 2.037 9 I CB -0.943 37.066 38.000 0.014 0.000 3.424 9 I HN 0.337 nan 8.210 nan 0.000 0.169 10 P HA 0.562 nan 4.420 nan 0.000 0.275 10 P C -0.659 176.639 177.300 -0.004 0.000 1.502 10 P CA -0.432 62.664 63.100 -0.006 0.000 1.147 10 P CB 1.873 33.565 31.700 -0.014 0.000 1.161 11 V N 3.655 123.568 119.914 -0.001 0.000 2.334 11 V HA 0.491 4.611 4.120 0.000 0.000 0.267 11 V C -1.505 174.589 176.094 -0.000 0.000 1.040 11 V CA -0.986 61.314 62.300 -0.000 0.000 0.866 11 V CB 1.013 32.837 31.823 0.002 0.000 1.019 11 V HN 0.447 nan 8.190 nan 0.000 0.468 12 P HA 0.647 nan 4.420 nan 0.000 0.293 12 P C -0.406 176.894 177.300 0.001 0.000 1.336 12 P CA 0.235 63.335 63.100 -0.001 0.000 0.818 12 P CB 1.596 33.294 31.700 -0.004 0.000 2.089 13 K N -1.968 118.432 120.400 0.000 0.000 5.576 13 K HA 0.169 4.489 4.320 0.000 0.000 0.749 13 K C -0.332 176.268 176.600 0.000 0.000 0.866 13 K CA 0.444 56.732 56.287 0.001 0.000 1.049 13 K CB -1.137 31.365 32.500 0.004 0.000 2.037 13 K HN 0.395 nan 8.250 nan 0.000 1.025 14 G N 2.172 110.973 108.800 0.002 0.000 2.865 14 G HA2 0.486 4.446 3.960 0.000 0.000 0.292 14 G HA3 0.486 4.446 3.960 0.000 0.000 0.292 14 G C 0.169 175.068 174.900 -0.001 0.000 0.800 14 G CA 0.572 45.672 45.100 0.001 0.000 1.838 14 G HN 0.625 nan 8.290 nan 0.000 0.535 15 V N -1.488 118.424 119.914 -0.003 0.000 3.080 15 V HA 0.898 5.018 4.120 0.000 0.000 0.311 15 V C -0.309 175.781 176.094 -0.006 0.000 1.389 15 V CA -1.118 61.178 62.300 -0.005 0.000 1.049 15 V CB 1.653 33.472 31.823 -0.006 0.000 1.078 15 V HN 0.201 nan 8.190 nan 0.000 0.468 16 S N 0.060 115.755 115.700 -0.008 0.000 2.571 16 S HA 0.782 5.252 4.470 0.000 0.000 0.284 16 S C -0.880 173.714 174.600 -0.010 0.000 1.128 16 S CA -0.476 57.719 58.200 -0.008 0.000 0.970 16 S CB 1.650 64.845 63.200 -0.008 0.000 1.039 16 S HN 1.280 nan 8.310 nan 0.000 0.485 17 V N 2.059 121.966 119.914 -0.010 0.000 2.325 17 V HA 0.539 4.659 4.120 0.000 0.000 0.280 17 V C -0.578 175.509 176.094 -0.012 0.000 1.016 17 V CA -0.728 61.564 62.300 -0.012 0.000 0.818 17 V CB 0.762 32.577 31.823 -0.013 0.000 1.019 17 V HN 0.825 nan 8.190 nan 0.000 0.434 18 E N 3.087 123.280 120.200 -0.012 0.000 2.176 18 E HA 0.641 4.991 4.350 0.000 0.000 0.267 18 E C -1.049 175.543 176.600 -0.013 0.000 0.893 18 E CA -0.688 55.705 56.400 -0.012 0.000 0.761 18 E CB 2.806 32.499 29.700 -0.010 0.000 1.133 18 E HN 0.498 nan 8.360 nan 0.000 0.409 19 V N 2.386 122.291 119.914 -0.013 0.000 2.472 19 V HA 0.736 4.856 4.120 0.000 0.000 0.290 19 V C -0.047 176.039 176.094 -0.013 0.000 1.037 19 V CA -0.273 62.018 62.300 -0.015 0.000 0.908 19 V CB 1.314 33.126 31.823 -0.017 0.000 0.985 19 V HN 0.835 nan 8.190 nan 0.000 0.454 20 A N 5.739 128.551 122.820 -0.013 0.000 2.483 20 A HA 0.920 5.240 4.320 0.000 0.000 0.286 20 A C -2.276 175.300 177.584 -0.012 0.000 1.207 20 A CA -1.648 50.383 52.037 -0.011 0.000 0.764 20 A CB 1.121 20.115 19.000 -0.010 0.000 1.341 20 A HN 0.591 nan 8.150 nan 0.000 0.428 21 P HA -0.255 nan 4.420 nan 0.000 0.241 21 P C 1.171 178.464 177.300 -0.011 0.000 0.811 21 P CA 2.735 65.830 63.100 -0.009 0.000 1.119 21 P CB 0.061 31.758 31.700 -0.007 0.000 0.732 22 G N -2.406 106.388 108.800 -0.011 0.000 3.434 22 G HA2 0.061 4.021 3.960 0.000 0.000 0.258 22 G HA3 0.061 4.021 3.960 0.000 0.000 0.258 22 G C 0.152 175.043 174.900 -0.015 0.000 1.128 22 G CA -0.138 44.954 45.100 -0.013 0.000 0.792 22 G HN 0.101 nan 8.290 nan 0.000 0.539 23 R N 0.099 120.591 120.500 -0.014 0.000 2.674 23 R HA 0.659 4.999 4.340 0.000 0.000 0.266 23 R C -0.516 175.774 176.300 -0.017 0.000 1.016 23 R CA -1.116 54.975 56.100 -0.014 0.000 1.062 23 R CB 1.264 31.557 30.300 -0.011 0.000 1.142 23 R HN 0.278 nan 8.270 nan 0.000 0.517 24 V N -1.557 118.347 119.914 -0.017 0.000 2.881 24 V HA 0.252 4.372 4.120 0.000 0.000 0.254 24 V C -0.086 175.998 176.094 -0.016 0.000 0.880 24 V CA -1.340 60.949 62.300 -0.018 0.000 0.926 24 V CB 0.710 32.520 31.823 -0.022 0.000 1.033 24 V HN 0.676 nan 8.190 nan 0.000 0.501 25 K N 1.462 121.853 120.400 -0.014 0.000 2.380 25 K HA 0.487 4.807 4.320 0.000 0.000 0.267 25 K C -0.268 176.324 176.600 -0.014 0.000 0.990 25 K CA -0.292 55.987 56.287 -0.013 0.000 0.946 25 K CB 1.947 34.440 32.500 -0.011 0.000 0.937 25 K HN 0.534 nan 8.250 nan 0.000 0.491 26 V N 2.936 122.842 119.914 -0.014 0.000 2.384 26 V HA 0.076 4.196 4.120 0.000 0.000 0.257 26 V C -0.266 175.820 176.094 -0.014 0.000 0.969 26 V CA -0.825 61.467 62.300 -0.014 0.000 0.910 26 V CB 0.309 32.123 31.823 -0.015 0.000 1.150 26 V HN 0.661 nan 8.190 nan 0.000 0.481 27 K N 2.525 122.917 120.400 -0.012 0.000 2.062 27 K HA 0.248 4.568 4.320 0.000 0.000 0.251 27 K C 0.823 177.416 176.600 -0.012 0.000 1.113 27 K CA 0.128 56.408 56.287 -0.012 0.000 1.096 27 K CB 0.445 32.939 32.500 -0.010 0.000 1.099 27 K HN 0.644 nan 8.250 nan 0.000 0.350 28 G N 2.329 111.120 108.800 -0.014 0.000 2.434 28 G HA2 0.241 4.201 3.960 0.000 0.000 0.330 28 G HA3 0.241 4.201 3.960 0.000 0.000 0.330 28 G C -2.195 172.697 174.900 -0.015 0.000 1.155 28 G CA -1.771 43.321 45.100 -0.014 0.000 0.917 28 G HN 0.179 nan 8.290 nan 0.000 0.493 29 P HA -0.015 nan 4.420 nan 0.000 0.314 29 P C 0.409 177.698 177.300 -0.018 0.000 1.521 29 P CA 0.926 64.020 63.100 -0.011 0.000 0.754 29 P CB 0.003 31.701 31.700 -0.004 0.000 1.692 30 K N -2.492 117.893 120.400 -0.025 0.000 2.924 30 K HA 0.397 4.717 4.320 0.000 0.000 0.232 30 K C 0.838 177.418 176.600 -0.032 0.000 1.932 30 K CA 0.433 56.698 56.287 -0.037 0.000 1.209 30 K CB 0.182 32.647 32.500 -0.059 0.000 2.242 30 K HN 0.077 nan 8.250 nan 0.000 0.463 31 G N 1.624 110.405 108.800 -0.032 0.000 2.766 31 G HA2 0.299 4.259 3.960 0.000 0.000 0.297 31 G HA3 0.299 4.259 3.960 0.000 0.000 0.297 31 G C -1.451 173.435 174.900 -0.023 0.000 1.431 31 G CA -0.449 44.636 45.100 -0.026 0.000 1.042 31 G HN 0.067 nan 8.290 nan 0.000 0.542 32 E N 0.932 121.121 120.200 -0.018 0.000 2.437 32 E HA 0.265 4.615 4.350 0.000 0.000 0.263 32 E C -0.582 176.008 176.600 -0.017 0.000 1.030 32 E CA 0.172 56.562 56.400 -0.016 0.000 0.934 32 E CB 0.510 30.202 29.700 -0.013 0.000 0.943 32 E HN 0.342 nan 8.360 nan 0.000 0.444 33 L N 3.148 124.361 121.223 -0.016 0.000 2.431 33 L HA 0.450 4.790 4.340 0.000 0.000 0.266 33 L C -0.112 176.750 176.870 -0.015 0.000 0.978 33 L CA -0.818 54.013 54.840 -0.016 0.000 0.822 33 L CB 1.991 44.039 42.059 -0.018 0.000 1.310 33 L HN 0.566 nan 8.230 nan 0.000 0.409 34 E N 1.339 121.531 120.200 -0.013 0.000 2.222 34 E HA 0.648 4.998 4.350 0.000 0.000 0.267 34 E C -1.414 175.178 176.600 -0.013 0.000 0.963 34 E CA -0.689 55.704 56.400 -0.013 0.000 0.837 34 E CB 3.179 32.872 29.700 -0.011 0.000 1.183 34 E HN 0.251 nan 8.360 nan 0.000 0.403 35 V N 4.258 124.163 119.914 -0.014 0.000 2.595 35 V HA 0.183 4.303 4.120 0.000 0.000 0.269 35 V C -2.388 173.696 176.094 -0.016 0.000 0.982 35 V CA -1.373 60.917 62.300 -0.015 0.000 0.873 35 V CB 1.502 33.315 31.823 -0.018 0.000 1.051 35 V HN 0.526 nan 8.190 nan 0.000 0.466 36 P HA 0.272 nan 4.420 nan 0.000 0.268 36 P C -0.875 176.415 177.300 -0.016 0.000 1.205 36 P CA 0.198 63.290 63.100 -0.013 0.000 0.771 36 P CB 1.668 33.363 31.700 -0.009 0.000 0.858 37 V N 0.968 120.871 119.914 -0.019 0.000 2.733 37 V HA 0.198 4.318 4.120 0.000 0.000 0.306 37 V C 0.463 176.543 176.094 -0.023 0.000 1.084 37 V CA -1.080 61.206 62.300 -0.024 0.000 0.905 37 V CB 1.420 33.221 31.823 -0.036 0.000 1.010 37 V HN 0.711 nan 8.190 nan 0.000 0.424 38 S N 5.103 120.791 115.700 -0.020 0.000 3.566 38 S HA -0.042 4.428 4.470 0.000 0.000 0.426 38 S C -1.006 173.582 174.600 -0.021 0.000 1.154 38 S CA 0.223 58.415 58.200 -0.014 0.000 0.946 38 S CB 0.390 63.581 63.200 -0.014 0.000 0.666 38 S HN 0.710 nan 8.310 nan 0.000 0.494 39 P HA -0.119 nan 4.420 nan 0.000 0.219 39 P C 0.539 177.830 177.300 -0.017 0.000 1.144 39 P CA 1.059 64.153 63.100 -0.010 0.000 0.806 39 P CB 0.087 31.788 31.700 0.001 0.000 0.771 40 E N -1.828 118.359 120.200 -0.020 0.000 2.973 40 E HA 0.047 4.397 4.350 0.000 0.000 0.279 40 E C 1.136 177.685 176.600 -0.085 0.000 1.473 40 E CA 0.164 56.537 56.400 -0.046 0.000 1.251 40 E CB -0.056 29.604 29.700 -0.066 0.000 1.063 40 E HN -0.147 nan 8.360 nan 0.000 0.685 41 M N -1.019 118.498 119.600 -0.138 0.000 7.318 41 M HA -0.343 4.137 4.480 0.000 0.000 0.130 41 M C 0.143 176.398 176.300 -0.074 0.000 0.480 41 M CA 2.361 57.588 55.300 -0.122 0.000 1.311 41 M CB -0.902 31.625 32.600 -0.122 0.000 0.422 41 M HN 0.706 nan 8.290 nan 0.000 0.250 42 R N -0.179 120.285 120.500 -0.060 0.000 2.920 42 R HA 0.054 4.394 4.340 0.000 0.000 0.282 42 R C -1.377 174.897 176.300 -0.044 0.000 0.954 42 R CA 0.494 56.569 56.100 -0.041 0.000 0.659 42 R CB -1.163 29.121 30.300 -0.027 0.000 1.559 42 R HN 1.085 nan 8.270 nan 0.000 0.443 43 V N 1.141 121.024 119.914 -0.051 0.000 2.376 43 V HA 0.809 4.929 4.120 0.000 0.000 0.287 43 V C 0.293 176.362 176.094 -0.041 0.000 1.015 43 V CA -0.541 61.728 62.300 -0.052 0.000 0.834 43 V CB 1.895 33.671 31.823 -0.078 0.000 1.001 43 V HN 0.168 nan 8.190 nan 0.000 0.428 44 V N 4.323 124.218 119.914 -0.031 0.000 3.352 44 V HA 0.378 4.498 4.120 0.000 0.000 0.299 44 V C 1.473 177.554 176.094 -0.021 0.000 1.228 44 V CA -0.291 61.994 62.300 -0.024 0.000 1.017 44 V CB 1.643 33.455 31.823 -0.019 0.000 1.237 44 V HN 0.608 nan 8.190 nan 0.000 0.472 45 V N 1.222 121.126 119.914 -0.017 0.000 3.437 45 V HA -0.122 3.998 4.120 0.000 0.000 0.276 45 V C 1.125 177.211 176.094 -0.012 0.000 1.233 45 V CA 0.793 63.085 62.300 -0.014 0.000 1.205 45 V CB -2.358 29.458 31.823 -0.011 0.000 0.893 45 V HN 0.966 nan 8.190 nan 0.000 0.562 46 E N 1.411 121.603 120.200 -0.013 0.000 2.765 46 E HA -0.068 4.282 4.350 0.000 0.000 0.256 46 E C 0.189 176.784 176.600 -0.009 0.000 0.935 46 E CA 0.272 56.665 56.400 -0.011 0.000 0.954 46 E CB -0.029 29.664 29.700 -0.012 0.000 0.908 46 E HN 0.720 nan 8.360 nan 0.000 0.500 47 E N 0.791 120.987 120.200 -0.006 0.000 9.212 47 E HA -0.185 4.165 4.350 0.000 0.000 0.454 47 E C 0.604 177.201 176.600 -0.005 0.000 1.405 47 E CA 0.657 57.054 56.400 -0.005 0.000 2.440 47 E CB -0.797 28.900 29.700 -0.004 0.000 1.035 47 E HN 0.811 nan 8.360 nan 0.000 0.400 48 G N -0.254 108.544 108.800 -0.004 0.000 3.186 48 G HA2 0.313 4.273 3.960 0.000 0.000 0.214 48 G HA3 0.313 4.273 3.960 0.000 0.000 0.214 48 G C 0.215 175.112 174.900 -0.004 0.000 1.222 48 G CA 0.755 45.852 45.100 -0.004 0.000 0.921 48 G HN 0.587 nan 8.290 nan 0.000 0.504 49 V N -4.123 115.788 119.914 -0.006 0.000 3.080 49 V HA 0.771 4.891 4.120 0.000 0.000 0.311 49 V C -0.981 175.106 176.094 -0.011 0.000 1.389 49 V CA -1.182 61.114 62.300 -0.007 0.000 1.049 49 V CB 1.877 33.697 31.823 -0.005 0.000 1.078 49 V HN -0.063 nan 8.190 nan 0.000 0.468 50 V N 0.741 120.646 119.914 -0.014 0.000 2.443 50 V HA 0.650 4.770 4.120 0.000 0.000 0.293 50 V C -0.017 176.061 176.094 -0.027 0.000 1.021 50 V CA -0.499 61.789 62.300 -0.021 0.000 0.848 50 V CB 1.031 32.840 31.823 -0.024 0.000 0.998 50 V HN 0.912 nan 8.190 nan 0.000 0.424 51 R N 2.419 122.901 120.500 -0.030 0.000 2.700 51 R HA 0.915 5.255 4.340 0.000 0.000 0.253 51 R C -1.368 174.892 176.300 -0.067 0.000 1.091 51 R CA -0.803 55.274 56.100 -0.039 0.000 1.104 51 R CB 2.187 32.474 30.300 -0.023 0.000 1.202 51 R HN 0.513 nan 8.270 nan 0.000 0.532 52 V N 1.242 121.099 119.914 -0.095 0.000 2.655 52 V HA 0.186 4.306 4.120 0.000 0.000 0.301 52 V C -0.357 175.644 176.094 -0.154 0.000 1.082 52 V CA -0.633 61.568 62.300 -0.166 0.000 0.899 52 V CB 1.758 33.403 31.823 -0.298 0.000 1.014 52 V HN 0.802 nan 8.190 nan 0.000 0.429 53 E N 3.091 123.232 120.200 -0.098 0.000 3.310 53 E HA 0.774 5.124 4.350 0.000 0.000 0.428 53 E C -0.543 176.063 176.600 0.009 0.000 0.365 53 E CA -0.827 55.565 56.400 -0.014 0.000 2.592 53 E CB 0.556 30.250 29.700 -0.011 0.000 2.230 53 E HN 0.734 nan 8.360 nan 0.000 0.451 54 R N -0.549 119.951 120.500 -0.000 0.000 5.315 54 R HA -0.029 4.311 4.340 0.000 0.000 0.275 54 R C -2.773 173.528 176.300 0.001 0.000 0.775 54 R CA -0.332 55.740 56.100 -0.047 0.000 1.372 54 R CB -1.729 28.587 30.300 0.026 0.000 1.427 54 R HN 0.216 nan 8.270 nan 0.000 0.646 55 P HA -0.297 nan 4.420 nan 0.000 0.210 55 P C 0.124 177.504 177.300 0.133 0.000 1.151 55 P CA 1.443 64.592 63.100 0.081 0.000 0.949 55 P CB 0.038 31.810 31.700 0.120 0.000 0.786 56 S N -0.592 115.267 115.700 0.265 0.000 2.552 56 S HA 0.180 4.650 4.470 0.000 0.000 0.271 56 S C 0.683 175.398 174.600 0.192 0.000 1.168 56 S CA -0.259 58.061 58.200 0.199 0.000 1.026 56 S CB 0.065 63.329 63.200 0.106 0.000 1.120 56 S HN 0.140 nan 8.310 nan 0.000 0.514 57 D N 0.160 120.627 120.400 0.112 0.000 2.539 57 D HA 0.195 4.835 4.640 0.000 0.000 0.232 57 D C -0.489 175.843 176.300 0.054 0.000 1.256 57 D CA -0.087 53.958 54.000 0.075 0.000 0.810 57 D CB 0.218 41.036 40.800 0.030 0.000 1.090 57 D HN 0.410 nan 8.370 nan 0.000 0.519 58 E N 0.777 120.993 120.200 0.028 0.000 2.467 58 E HA -0.030 4.320 4.350 0.000 0.000 0.264 58 E C 1.249 177.868 176.600 0.031 0.000 1.020 58 E CA 0.104 56.491 56.400 -0.022 0.000 0.945 58 E CB 1.443 31.058 29.700 -0.142 0.000 0.942 58 E HN 0.037 nan 8.360 nan 0.000 0.449 59 R N 2.555 123.063 120.500 0.013 0.000 2.148 59 R HA -0.126 4.214 4.340 0.000 0.000 0.227 59 R C 1.624 177.952 176.300 0.047 0.000 1.103 59 R CA 1.082 57.199 56.100 0.028 0.000 0.983 59 R CB 0.154 30.460 30.300 0.012 0.000 0.874 59 R HN 0.429 nan 8.270 nan 0.000 0.451 60 R N -1.179 119.337 120.500 0.027 0.000 2.285 60 R HA -0.087 4.253 4.340 0.000 0.000 0.213 60 R C 1.231 177.615 176.300 0.140 0.000 1.068 60 R CA 1.001 57.127 56.100 0.043 0.000 1.004 60 R CB -0.095 30.201 30.300 -0.007 0.000 0.873 60 R HN 0.547 nan 8.270 nan 0.000 0.467 61 H N 0.046 119.128 119.070 0.019 0.000 2.320 61 H HA 0.127 4.683 4.556 0.000 0.000 0.321 61 H C 1.671 177.027 175.328 0.046 0.000 1.141 61 H CA -0.233 55.834 56.048 0.031 0.000 1.670 61 H CB 0.453 30.233 29.762 0.030 0.000 1.515 61 H HN -0.124 nan 8.280 nan 0.000 0.638 62 K N 0.599 121.108 120.400 0.182 0.000 2.127 62 K HA -0.288 4.032 4.320 0.000 0.000 0.222 62 K C 2.171 178.826 176.600 0.091 0.000 1.034 62 K CA 2.409 58.749 56.287 0.087 0.000 0.955 62 K CB -0.334 32.186 32.500 0.034 0.000 0.786 62 K HN 0.156 nan 8.250 nan 0.000 0.465 63 S N 0.841 116.587 115.700 0.077 0.000 2.400 63 S HA -0.186 4.284 4.470 0.000 0.000 0.234 63 S C 1.852 176.494 174.600 0.070 0.000 1.049 63 S CA 1.507 59.744 58.200 0.062 0.000 1.039 63 S CB -0.242 62.989 63.200 0.052 0.000 0.856 63 S HN 0.247 nan 8.310 nan 0.000 0.465 64 L N 0.212 121.482 121.223 0.077 0.000 2.162 64 L HA -0.010 4.330 4.340 0.000 0.000 0.205 64 L C 2.549 179.452 176.870 0.056 0.000 1.086 64 L CA 1.018 55.888 54.840 0.049 0.000 0.778 64 L CB -0.840 41.236 42.059 0.028 0.000 0.928 64 L HN 0.397 nan 8.230 nan 0.000 0.446 65 H N 1.304 120.356 119.070 -0.030 0.000 2.267 65 H HA -0.212 4.344 4.556 0.000 0.000 0.291 65 H C 1.967 177.282 175.328 -0.021 0.000 1.094 65 H CA 2.277 58.303 56.048 -0.037 0.000 1.227 65 H CB -0.273 29.472 29.762 -0.029 0.000 1.351 65 H HN 0.286 nan 8.280 nan 0.000 0.483 66 G N 1.164 110.145 108.800 0.301 0.000 2.422 66 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 66 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 66 G C 1.894 176.835 174.900 0.069 0.000 1.146 66 G CA 0.689 45.907 45.100 0.197 0.000 0.769 66 G HN 0.462 nan 8.290 nan 0.000 0.547 67 L N 1.466 122.716 121.223 0.045 0.000 2.270 67 L HA -0.087 4.253 4.340 0.000 0.000 0.217 67 L C 2.220 179.086 176.870 -0.008 0.000 1.107 67 L CA 2.538 57.387 54.840 0.015 0.000 0.772 67 L CB -0.407 41.658 42.059 0.010 0.000 0.902 67 L HN 0.251 nan 8.230 nan 0.000 0.439 68 T N -3.357 111.178 114.554 -0.032 0.000 3.003 68 T HA 0.121 4.471 4.350 0.000 0.000 0.261 68 T C 1.731 176.393 174.700 -0.063 0.000 1.003 68 T CA -0.132 61.935 62.100 -0.056 0.000 0.917 68 T CB 0.037 68.853 68.868 -0.086 0.000 1.084 68 T HN 0.188 nan 8.240 nan 0.000 0.522 69 R N 1.923 122.394 120.500 -0.048 0.000 2.249 69 R HA -0.071 4.269 4.340 0.000 0.000 0.230 69 R C 1.679 177.973 176.300 -0.010 0.000 1.121 69 R CA 1.613 57.698 56.100 -0.025 0.000 0.997 69 R CB -0.081 30.256 30.300 0.062 0.000 0.867 69 R HN 0.629 nan 8.270 nan 0.000 0.465 70 T N -4.535 110.013 114.554 -0.010 0.000 2.405 70 T HA 0.204 4.554 4.350 0.000 0.000 0.197 70 T C 0.980 175.671 174.700 -0.015 0.000 0.784 70 T CA -0.118 61.978 62.100 -0.007 0.000 1.262 70 T CB -0.147 68.722 68.868 0.001 0.000 2.105 70 T HN -0.008 nan 8.240 nan 0.000 0.474 71 L N -0.104 121.113 121.223 -0.011 0.000 3.566 71 L HA -0.291 4.049 4.340 0.000 0.000 0.053 71 L C 2.059 178.919 176.870 -0.017 0.000 4.298 71 L CA 2.541 57.373 54.840 -0.013 0.000 0.730 71 L CB -1.562 40.488 42.059 -0.015 0.000 3.468 71 L HN 0.782 nan 8.230 nan 0.000 0.746 72 I N -1.475 119.082 120.570 -0.023 0.000 2.145 72 I HA -0.401 3.769 4.170 0.000 0.000 0.244 72 I C 2.469 178.575 176.117 -0.019 0.000 1.075 72 I CA 1.899 63.185 61.300 -0.024 0.000 1.332 72 I CB -0.534 37.447 38.000 -0.032 0.000 1.033 72 I HN 0.695 nan 8.210 nan 0.000 0.410 73 A N 1.228 124.038 122.820 -0.017 0.000 1.859 73 A HA -0.317 4.003 4.320 0.000 0.000 0.218 73 A C 2.029 179.608 177.584 -0.009 0.000 1.209 73 A CA 2.454 54.484 52.037 -0.012 0.000 0.639 73 A CB -1.200 17.795 19.000 -0.009 0.000 0.835 73 A HN 0.525 nan 8.150 nan 0.000 0.450 74 N N 0.173 118.868 118.700 -0.008 0.000 2.096 74 N HA -0.261 4.479 4.740 0.000 0.000 0.195 74 N C 1.951 177.456 175.510 -0.009 0.000 1.017 74 N CA 1.718 54.765 53.050 -0.006 0.000 0.870 74 N CB -0.426 38.057 38.487 -0.007 0.000 1.024 74 N HN 0.566 nan 8.380 nan 0.000 0.434 75 A N 1.243 124.056 122.820 -0.012 0.000 1.877 75 A HA -0.106 4.214 4.320 0.000 0.000 0.216 75 A C 2.606 180.182 177.584 -0.014 0.000 1.186 75 A CA 1.640 53.669 52.037 -0.014 0.000 0.620 75 A CB -0.816 18.175 19.000 -0.016 0.000 0.822 75 A HN 0.136 nan 8.150 nan 0.000 0.443 76 V N 0.040 119.947 119.914 -0.011 0.000 2.233 76 V HA -0.313 3.807 4.120 0.000 0.000 0.247 76 V C 2.305 178.396 176.094 -0.006 0.000 1.050 76 V CA 2.386 64.680 62.300 -0.009 0.000 1.010 76 V CB -1.019 30.799 31.823 -0.008 0.000 0.637 76 V HN 0.520 nan 8.190 nan 0.000 0.444 77 K N 0.653 121.052 120.400 -0.002 0.000 2.286 77 K HA -0.124 4.196 4.320 0.000 0.000 0.203 77 K C 2.159 178.761 176.600 0.003 0.000 1.045 77 K CA 1.262 57.552 56.287 0.005 0.000 0.935 77 K CB -0.595 31.911 32.500 0.009 0.000 0.737 77 K HN 0.616 nan 8.250 nan 0.000 0.460 78 G N 0.670 109.466 108.800 -0.008 0.000 2.394 78 G HA2 -0.190 3.770 3.960 0.000 0.000 0.214 78 G HA3 -0.190 3.770 3.960 0.000 0.000 0.214 78 G C 1.378 176.256 174.900 -0.035 0.000 1.176 78 G CA 0.946 46.033 45.100 -0.022 0.000 0.786 78 G HN 0.254 nan 8.290 nan 0.000 0.533 79 V N -1.208 118.689 119.914 -0.028 0.000 3.510 79 V HA 0.202 4.322 4.120 0.000 0.000 0.270 79 V C 1.230 177.312 176.094 -0.021 0.000 1.201 79 V CA 1.172 63.454 62.300 -0.031 0.000 1.166 79 V CB 0.017 31.826 31.823 -0.024 0.000 0.825 79 V HN 0.130 nan 8.190 nan 0.000 0.484 80 S N 0.854 116.550 115.700 -0.006 0.000 2.525 80 S HA 0.383 4.853 4.470 0.000 0.000 0.242 80 S C -0.345 174.278 174.600 0.039 0.000 1.164 80 S CA -0.413 57.796 58.200 0.014 0.000 1.154 80 S CB -0.532 62.678 63.200 0.018 0.000 0.875 80 S HN 0.822 nan 8.310 nan 0.000 0.482 81 E N -0.092 120.115 120.200 0.011 0.000 7.230 81 E HA -0.115 4.235 4.350 0.000 0.000 0.212 81 E C 0.308 176.952 176.600 0.073 0.000 0.998 81 E CA 0.288 56.714 56.400 0.043 0.000 1.594 81 E CB -1.187 28.680 29.700 0.277 0.000 0.917 81 E HN 0.549 nan 8.360 nan 0.000 0.275 82 G N 1.725 110.508 108.800 -0.028 0.000 3.453 82 G HA2 0.191 4.151 3.960 0.000 0.000 0.263 82 G HA3 0.191 4.151 3.960 0.000 0.000 0.263 82 G C 0.590 175.523 174.900 0.055 0.000 1.060 82 G CA -0.251 44.860 45.100 0.018 0.000 0.793 82 G HN 0.434 nan 8.290 nan 0.000 0.532 83 Y N 2.281 122.575 120.300 -0.010 0.000 1.377 83 Y HA -0.242 4.308 4.550 0.000 0.000 0.101 83 Y C 2.045 177.935 175.900 -0.017 0.000 0.659 83 Y CA 1.788 59.880 58.100 -0.015 0.000 0.431 83 Y CB -0.932 37.522 38.460 -0.010 0.000 0.571 83 Y HN 0.382 nan 8.280 nan 0.000 0.768 84 S N -1.990 113.838 115.700 0.214 0.000 3.880 84 S HA -0.222 4.248 4.470 0.000 0.000 0.639 84 S C -0.443 174.204 174.600 0.078 0.000 1.856 84 S CA 0.174 58.434 58.200 0.101 0.000 2.023 84 S CB -0.792 62.448 63.200 0.068 0.000 0.328 84 S HN 0.667 nan 8.310 nan 0.000 1.793 85 K N 0.652 121.089 120.400 0.062 0.000 5.905 85 K HA -0.124 4.196 4.320 0.000 0.000 0.743 85 K C -0.937 175.690 176.600 0.046 0.000 1.570 85 K CA 1.094 57.414 56.287 0.055 0.000 1.628 85 K CB -0.857 31.645 32.500 0.005 0.000 2.100 85 K HN 0.707 nan 8.250 nan 0.000 0.325 86 E N 5.071 125.320 120.200 0.082 0.000 2.241 86 E HA 0.364 4.714 4.350 0.000 0.000 0.263 86 E C -0.931 175.717 176.600 0.080 0.000 0.882 86 E CA -0.914 55.526 56.400 0.066 0.000 0.769 86 E CB 1.552 31.293 29.700 0.067 0.000 1.185 86 E HN 0.305 nan 8.360 nan 0.000 0.415 87 L N 3.946 125.190 121.223 0.036 0.000 2.343 87 L HA 0.350 4.690 4.340 0.000 0.000 0.278 87 L C -0.700 176.200 176.870 0.050 0.000 0.996 87 L CA -1.161 53.690 54.840 0.019 0.000 0.831 87 L CB 1.363 43.394 42.059 -0.047 0.000 1.232 87 L HN 0.436 nan 8.230 nan 0.000 0.413 88 L N 4.515 125.791 121.223 0.090 0.000 2.399 88 L HA 0.289 4.629 4.340 0.000 0.000 0.266 88 L C 0.571 177.525 176.870 0.140 0.000 1.114 88 L CA -0.040 54.861 54.840 0.101 0.000 0.804 88 L CB 1.200 43.319 42.059 0.100 0.000 1.146 88 L HN 0.612 nan 8.230 nan 0.000 0.451 89 I N -1.185 119.465 120.570 0.132 0.000 3.856 89 I HA 0.260 4.430 4.170 0.000 0.000 0.330 89 I C 1.122 177.371 176.117 0.221 0.000 1.546 89 I CA -0.468 60.942 61.300 0.183 0.000 1.132 89 I CB -0.105 37.984 38.000 0.148 0.000 1.157 89 I HN 0.328 nan 8.210 nan 0.000 0.440 90 K N 2.466 122.955 120.400 0.148 0.000 2.532 90 K HA -0.239 4.081 4.320 0.000 0.000 0.105 90 K C 1.051 177.692 176.600 0.067 0.000 1.067 90 K CA 1.825 58.146 56.287 0.058 0.000 0.769 90 K CB -1.715 30.757 32.500 -0.048 0.000 0.401 90 K HN 0.924 nan 8.250 nan 0.000 1.071 91 G N -0.165 108.627 108.800 -0.013 0.000 3.044 91 G HA2 -0.267 3.693 3.960 0.000 0.000 0.648 91 G HA3 -0.267 3.693 3.960 0.000 0.000 0.648 91 G C 0.975 175.698 174.900 -0.295 0.000 1.620 91 G CA 0.239 45.180 45.100 -0.265 0.000 1.109 91 G HN 0.435 nan 8.290 nan 0.000 0.587 92 I N 1.760 122.089 120.570 -0.402 0.000 3.780 92 I HA 0.089 4.259 4.170 0.000 0.000 0.123 92 I C 2.664 178.696 176.117 -0.141 0.000 1.013 92 I CA 0.857 62.028 61.300 -0.216 0.000 1.344 92 I CB -0.700 37.199 38.000 -0.167 0.000 1.195 92 I HN 0.754 nan 8.210 nan 0.000 0.453 93 G N 0.970 109.732 108.800 -0.062 0.000 3.311 93 G HA2 -0.108 3.852 3.960 0.000 0.000 0.207 93 G HA3 -0.108 3.852 3.960 0.000 0.000 0.207 93 G C -0.266 174.836 174.900 0.338 0.000 1.195 93 G CA 0.307 45.469 45.100 0.104 0.000 1.429 93 G HN 0.153 nan 8.290 nan 0.000 0.523 94 Y N -0.064 120.264 120.300 0.046 0.000 2.496 94 Y HA 0.727 5.277 4.550 0.000 0.000 0.331 94 Y C 0.932 176.857 175.900 0.040 0.000 1.140 94 Y CA -1.851 56.279 58.100 0.051 0.000 1.166 94 Y CB 1.664 40.162 38.460 0.064 0.000 1.249 94 Y HN 0.482 nan 8.280 nan 0.000 0.479 95 R N 0.238 120.849 120.500 0.186 0.000 3.000 95 R HA 0.856 5.196 4.340 0.000 0.000 0.280 95 R C -1.981 174.353 176.300 0.057 0.000 0.950 95 R CA -1.144 55.021 56.100 0.107 0.000 0.822 95 R CB 0.798 31.151 30.300 0.088 0.000 1.445 95 R HN 0.687 nan 8.270 nan 0.000 0.492 96 A N 0.013 122.861 122.820 0.047 0.000 2.569 96 A HA 0.873 5.193 4.320 0.000 0.000 0.290 96 A C -1.103 176.497 177.584 0.026 0.000 1.136 96 A CA -0.702 51.353 52.037 0.030 0.000 0.710 96 A CB 2.286 21.311 19.000 0.041 0.000 1.303 96 A HN 0.749 nan 8.150 nan 0.000 0.413 97 R N -1.126 119.383 120.500 0.015 0.000 3.407 97 R HA 0.861 5.201 4.340 0.000 0.000 0.249 97 R C -1.966 174.337 176.300 0.005 0.000 1.359 97 R CA -0.428 55.677 56.100 0.009 0.000 1.012 97 R CB 0.940 31.238 30.300 -0.004 0.000 1.511 97 R HN 0.794 nan 8.270 nan 0.000 0.474 98 L N -0.596 120.621 121.223 -0.011 0.000 2.765 98 L HA 0.613 4.953 4.340 0.000 0.000 0.263 98 L C -1.880 174.964 176.870 -0.043 0.000 1.068 98 L CA -0.599 54.225 54.840 -0.026 0.000 0.903 98 L CB 2.519 44.581 42.059 0.006 0.000 1.512 98 L HN 0.317 nan 8.230 nan 0.000 0.404 99 V N 2.645 122.522 119.914 -0.061 0.000 3.384 99 V HA 0.565 4.685 4.120 0.000 0.000 0.242 99 V C 0.207 176.258 176.094 -0.071 0.000 1.285 99 V CA 0.164 62.428 62.300 -0.059 0.000 0.991 99 V CB 0.727 32.509 31.823 -0.067 0.000 1.021 99 V HN 1.374 nan 8.190 nan 0.000 0.491 100 G N 5.224 113.997 108.800 -0.045 0.000 2.562 100 G HA2 -0.271 3.689 3.960 0.000 0.000 0.250 100 G HA3 -0.271 3.689 3.960 0.000 0.000 0.250 100 G C 0.266 175.137 174.900 -0.047 0.000 1.269 100 G CA 0.498 45.574 45.100 -0.041 0.000 0.919 100 G HN 0.784 nan 8.290 nan 0.000 0.574 101 R N 0.945 121.414 120.500 -0.050 0.000 2.391 101 R HA 0.466 4.806 4.340 0.000 0.000 0.225 101 R C 0.891 177.062 176.300 -0.215 0.000 1.079 101 R CA 0.636 56.712 56.100 -0.040 0.000 1.147 101 R CB -0.317 29.992 30.300 0.014 0.000 1.103 101 R HN 0.838 nan 8.270 nan 0.000 0.499 102 A N 1.108 123.775 122.820 -0.255 0.000 2.318 102 A HA 0.444 4.764 4.320 0.000 0.000 0.324 102 A C -0.577 176.775 177.584 -0.387 0.000 1.170 102 A CA -0.749 51.035 52.037 -0.423 0.000 0.810 102 A CB 0.760 19.601 19.000 -0.265 0.000 1.198 102 A HN 0.357 nan 8.150 nan 0.000 0.484 103 L N 1.248 122.125 121.223 -0.577 0.000 2.360 103 L HA 0.729 5.069 4.340 0.000 0.000 0.271 103 L C -0.054 176.718 176.870 -0.165 0.000 1.057 103 L CA -0.337 54.352 54.840 -0.251 0.000 0.803 103 L CB 1.434 43.473 42.059 -0.034 0.000 1.207 103 L HN 0.731 nan 8.230 nan 0.000 0.445 104 E N 4.000 124.152 120.200 -0.081 0.000 2.182 104 E HA 0.291 4.641 4.350 0.000 0.000 0.258 104 E C -1.611 174.956 176.600 -0.056 0.000 0.879 104 E CA -0.845 55.511 56.400 -0.075 0.000 0.754 104 E CB 1.284 30.946 29.700 -0.063 0.000 1.162 104 E HN 0.539 nan 8.360 nan 0.000 0.419 105 L N 3.600 124.774 121.223 -0.082 0.000 2.326 105 L HA 0.335 4.675 4.340 0.000 0.000 0.278 105 L C 0.515 177.309 176.870 -0.127 0.000 1.092 105 L CA 0.012 54.791 54.840 -0.102 0.000 0.810 105 L CB 1.065 43.037 42.059 -0.145 0.000 1.153 105 L HN 0.640 nan 8.230 nan 0.000 0.439 106 T N 1.567 116.050 114.554 -0.117 0.000 3.009 106 T HA 0.652 5.002 4.350 0.000 0.000 0.346 106 T C -0.408 174.168 174.700 -0.207 0.000 1.092 106 T CA -0.578 61.461 62.100 -0.103 0.000 1.080 106 T CB 0.596 69.453 68.868 -0.018 0.000 1.037 106 T HN 0.355 nan 8.240 nan 0.000 0.487 107 V N 0.680 120.397 119.914 -0.329 0.000 3.164 107 V HA 0.916 5.036 4.120 0.000 0.000 0.313 107 V C 1.838 177.846 176.094 -0.143 0.000 1.188 107 V CA -0.421 61.398 62.300 -0.803 0.000 1.058 107 V CB 0.767 31.983 31.823 -1.011 0.000 1.110 107 V HN 0.740 nan 8.190 nan 0.000 0.453 108 G N -0.128 108.686 108.800 0.024 0.000 3.134 108 G HA2 -0.290 3.670 3.960 0.000 0.000 0.227 108 G HA3 -0.290 3.670 3.960 0.000 0.000 0.227 108 G C 0.367 175.359 174.900 0.153 0.000 1.076 108 G CA 1.808 47.066 45.100 0.264 0.000 0.725 108 G HN 0.620 nan 8.290 nan 0.000 0.675 109 F N 0.830 120.758 119.950 -0.038 0.000 2.646 109 F HA 0.215 4.742 4.527 0.000 0.000 0.321 109 F C 2.079 177.866 175.800 -0.022 0.000 1.241 109 F CA 0.439 58.421 58.000 -0.029 0.000 1.365 109 F CB 0.365 39.342 39.000 -0.037 0.000 1.143 109 F HN 0.074 nan 8.300 nan 0.000 0.601 110 S N -2.018 113.775 115.700 0.155 0.000 2.468 110 S HA 0.104 4.574 4.470 0.000 0.000 0.226 110 S C 0.231 174.871 174.600 0.065 0.000 1.051 110 S CA 0.170 58.381 58.200 0.019 0.000 0.943 110 S CB -0.366 62.753 63.200 -0.136 0.000 0.810 110 S HN 0.618 nan 8.310 nan 0.000 0.509 111 H N 3.739 122.875 119.070 0.110 0.000 2.691 111 H HA 0.381 4.937 4.556 0.000 0.000 0.281 111 H C -2.424 172.910 175.328 0.011 0.000 1.121 111 H CA -2.244 53.835 56.048 0.052 0.000 1.254 111 H CB 0.760 30.548 29.762 0.043 0.000 1.390 111 H HN 0.340 nan 8.280 nan 0.000 0.491 112 P HA -0.126 nan 4.420 nan 0.000 0.263 112 P C 0.093 177.337 177.300 -0.093 0.000 1.162 112 P CA 0.196 63.280 63.100 -0.027 0.000 0.758 112 P CB 1.010 32.703 31.700 -0.011 0.000 0.773 113 V N 3.187 122.993 119.914 -0.181 0.000 2.881 113 V HA 0.235 4.356 4.120 0.000 0.000 0.303 113 V C 0.817 176.829 176.094 -0.135 0.000 1.070 113 V CA -0.333 61.853 62.300 -0.189 0.000 1.074 113 V CB 1.375 33.035 31.823 -0.271 0.000 1.012 113 V HN 0.372 nan 8.190 nan 0.000 0.482 114 V N 2.888 122.728 119.914 -0.124 0.000 2.789 114 V HA 0.551 4.671 4.120 0.000 0.000 0.311 114 V C -0.671 175.349 176.094 -0.123 0.000 1.073 114 V CA -0.507 61.720 62.300 -0.121 0.000 0.921 114 V CB 2.302 34.060 31.823 -0.108 0.000 1.009 114 V HN 0.589 nan 8.190 nan 0.000 0.426 115 V N 3.706 123.520 119.914 -0.167 0.000 2.445 115 V HA 0.319 4.439 4.120 0.000 0.000 0.283 115 V C 0.052 175.974 176.094 -0.285 0.000 1.014 115 V CA -0.568 61.629 62.300 -0.172 0.000 0.852 115 V CB 1.481 33.245 31.823 -0.099 0.000 1.021 115 V HN 0.983 nan 8.190 nan 0.000 0.435 116 E N 7.571 127.666 120.200 -0.176 0.000 2.398 116 E HA 0.295 4.645 4.350 0.000 0.000 0.263 116 E C -2.418 174.110 176.600 -0.120 0.000 1.046 116 E CA -1.082 55.217 56.400 -0.169 0.000 0.908 116 E CB 1.715 31.361 29.700 -0.090 0.000 0.963 116 E HN 0.429 nan 8.360 nan 0.000 0.431 117 P HA 0.368 nan 4.420 nan 0.000 0.290 117 P C -2.566 174.801 177.300 0.111 0.000 1.283 117 P CA -1.746 61.447 63.100 0.155 0.000 0.869 117 P CB 1.209 33.061 31.700 0.254 0.000 1.100 118 P HA 0.147 nan 4.420 nan 0.000 0.276 118 P C -0.153 177.179 177.300 0.053 0.000 1.261 118 P CA -0.293 62.848 63.100 0.068 0.000 0.800 118 P CB 0.816 32.551 31.700 0.058 0.000 1.066 119 E N 0.332 120.549 120.200 0.029 0.000 1.858 119 E HA 0.246 4.596 4.350 0.000 0.000 0.278 119 E C 0.448 177.054 176.600 0.010 0.000 1.172 119 E CA 0.147 56.558 56.400 0.018 0.000 1.127 119 E CB -1.291 28.415 29.700 0.009 0.000 1.084 119 E HN 0.745 nan 8.360 nan 0.000 0.455 120 G N 4.152 112.959 108.800 0.012 0.000 3.655 120 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 120 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 120 G C 0.135 175.027 174.900 -0.012 0.000 0.933 120 G CA -0.494 44.602 45.100 -0.007 0.000 0.856 120 G HN 0.410 nan 8.290 nan 0.000 0.523 121 I N 1.864 122.442 120.570 0.014 0.000 2.577 121 I HA 0.605 4.775 4.170 0.000 0.000 0.305 121 I C -0.203 175.952 176.117 0.065 0.000 0.986 121 I CA -0.514 60.789 61.300 0.005 0.000 1.189 121 I CB 2.195 40.192 38.000 -0.004 0.000 1.355 121 I HN -0.032 nan 8.210 nan 0.000 0.476 122 T N 4.578 119.150 114.554 0.030 0.000 2.876 122 T HA 0.521 4.871 4.350 0.000 0.000 0.289 122 T C -0.869 173.884 174.700 0.089 0.000 1.014 122 T CA -0.370 61.802 62.100 0.121 0.000 0.986 122 T CB 1.117 70.028 68.868 0.071 0.000 1.021 122 T HN 0.066 nan 8.240 nan 0.000 0.458 123 F N 1.950 121.912 119.950 0.021 0.000 2.415 123 F HA 0.467 4.994 4.527 0.000 0.000 0.348 123 F C 0.839 176.657 175.800 0.031 0.000 1.119 123 F CA -0.856 57.158 58.000 0.023 0.000 1.069 123 F CB 1.289 40.294 39.000 0.008 0.000 1.124 123 F HN 0.431 nan 8.300 nan 0.000 0.472 124 E N 1.982 122.272 120.200 0.150 0.000 2.187 124 E HA 0.554 4.904 4.350 0.000 0.000 0.268 124 E C -1.177 175.484 176.600 0.101 0.000 0.896 124 E CA -0.579 55.888 56.400 0.111 0.000 0.766 124 E CB 2.432 32.179 29.700 0.079 0.000 1.142 124 E HN 0.337 nan 8.360 nan 0.000 0.408 125 V N 5.022 124.988 119.914 0.088 0.000 2.454 125 V HA 0.196 4.316 4.120 0.000 0.000 0.255 125 V C -2.225 173.899 176.094 0.049 0.000 1.009 125 V CA -1.074 61.270 62.300 0.073 0.000 1.149 125 V CB 0.619 32.490 31.823 0.079 0.000 1.418 125 V HN 0.541 nan 8.190 nan 0.000 0.567 126 P HA 0.432 nan 4.420 nan 0.000 0.266 126 P C -0.149 177.166 177.300 0.025 0.000 1.586 126 P CA 0.425 63.541 63.100 0.026 0.000 1.088 126 P CB 0.480 32.191 31.700 0.017 0.000 1.584 127 E N 2.459 122.675 120.200 0.027 0.000 6.541 127 E HA -0.063 4.287 4.350 0.000 0.000 0.539 127 E C -2.398 174.222 176.600 0.034 0.000 0.843 127 E CA -0.611 55.806 56.400 0.027 0.000 2.790 127 E CB -0.691 29.024 29.700 0.024 0.000 0.829 127 E HN 0.247 nan 8.360 nan 0.000 0.262 128 P HA -0.113 nan 4.420 nan 0.000 0.225 128 P C 0.945 178.276 177.300 0.051 0.000 1.156 128 P CA 1.576 64.700 63.100 0.041 0.000 0.787 128 P CB 0.054 31.776 31.700 0.038 0.000 0.802 129 T N -4.167 110.417 114.554 0.050 0.000 3.069 129 T HA 0.230 4.580 4.350 0.000 0.000 0.252 129 T C 0.772 175.508 174.700 0.059 0.000 1.053 129 T CA -0.342 61.795 62.100 0.061 0.000 0.964 129 T CB 0.127 69.028 68.868 0.055 0.000 1.005 129 T HN -0.043 nan 8.240 nan 0.000 0.532 130 R N 0.333 120.864 120.500 0.050 0.000 2.686 130 R HA 0.677 5.017 4.340 0.000 0.000 0.283 130 R C -2.033 174.295 176.300 0.046 0.000 0.978 130 R CA -0.648 55.480 56.100 0.047 0.000 0.897 130 R CB 2.473 32.796 30.300 0.038 0.000 1.192 130 R HN 0.147 nan 8.270 nan 0.000 0.457 131 V N 3.920 123.858 119.914 0.040 0.000 2.588 131 V HA 0.566 4.686 4.120 0.000 0.000 0.304 131 V C -0.406 175.692 176.094 0.006 0.000 1.042 131 V CA -0.940 61.382 62.300 0.038 0.000 0.877 131 V CB 1.947 33.800 31.823 0.050 0.000 0.996 131 V HN 0.689 nan 8.190 nan 0.000 0.425 132 R N 2.586 123.087 120.500 0.001 0.000 2.514 132 R HA 0.761 5.101 4.340 0.000 0.000 0.301 132 R C -1.456 174.801 176.300 -0.072 0.000 0.962 132 R CA -0.695 55.398 56.100 -0.012 0.000 0.882 132 R CB 2.431 32.740 30.300 0.015 0.000 1.143 132 R HN 0.540 nan 8.270 nan 0.000 0.452 133 V N 1.115 120.975 119.914 -0.090 0.000 2.327 133 V HA 0.194 4.314 4.120 0.000 0.000 0.272 133 V C 0.233 176.295 176.094 -0.054 0.000 1.019 133 V CA -0.918 61.269 62.300 -0.188 0.000 0.814 133 V CB 1.040 32.672 31.823 -0.319 0.000 1.040 133 V HN 0.697 nan 8.190 nan 0.000 0.440 134 S N 2.592 118.307 115.700 0.024 0.000 2.566 134 S HA 0.565 5.035 4.470 0.000 0.000 0.280 134 S C 0.698 175.250 174.600 -0.080 0.000 1.343 134 S CA 0.435 58.669 58.200 0.057 0.000 1.036 134 S CB 1.041 64.261 63.200 0.034 0.000 0.866 134 S HN 1.201 nan 8.310 nan 0.000 0.526 135 G N 0.445 109.160 108.800 -0.142 0.000 2.739 135 G HA2 0.519 4.479 3.960 0.000 0.000 0.292 135 G HA3 0.519 4.479 3.960 0.000 0.000 0.292 135 G C -0.183 174.627 174.900 -0.150 0.000 1.444 135 G CA -0.773 44.255 45.100 -0.120 0.000 1.144 135 G HN 0.644 nan 8.290 nan 0.000 0.550 136 I N 0.914 121.406 120.570 -0.130 0.000 3.793 136 I HA 0.144 4.314 4.170 0.000 0.000 0.315 136 I C 1.191 177.268 176.117 -0.067 0.000 1.275 136 I CA 0.091 61.324 61.300 -0.112 0.000 1.214 136 I CB 0.232 38.174 38.000 -0.096 0.000 1.018 136 I HN 0.445 nan 8.210 nan 0.000 0.439 137 D N 0.878 121.245 120.400 -0.055 0.000 2.931 137 D HA 0.102 4.742 4.640 0.000 0.000 0.241 137 D C 1.417 177.701 176.300 -0.026 0.000 1.494 137 D CA 0.590 54.569 54.000 -0.034 0.000 1.260 137 D CB 0.954 41.737 40.800 -0.028 0.000 0.953 137 D HN 0.078 nan 8.370 nan 0.000 0.240 138 K N -1.417 118.971 120.400 -0.021 0.000 4.963 138 K HA -0.242 4.078 4.320 0.000 0.000 0.398 138 K C 1.648 178.244 176.600 -0.006 0.000 0.890 138 K CA 1.045 57.326 56.287 -0.011 0.000 1.773 138 K CB -1.445 31.050 32.500 -0.008 0.000 0.541 138 K HN 0.077 nan 8.250 nan 0.000 0.417 139 Q N 2.408 122.205 119.800 -0.006 0.000 2.061 139 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 139 Q C 1.636 177.636 176.000 0.000 0.000 0.984 139 Q CA 2.595 58.398 55.803 -0.001 0.000 0.846 139 Q CB -0.295 28.442 28.738 -0.002 0.000 0.902 139 Q HN 0.424 nan 8.270 nan 0.000 0.421 140 K N -0.192 120.206 120.400 -0.004 0.000 2.515 140 K HA -0.035 4.285 4.320 0.000 0.000 0.196 140 K C 0.904 177.500 176.600 -0.008 0.000 1.038 140 K CA 0.980 57.265 56.287 -0.003 0.000 0.967 140 K CB 0.228 32.724 32.500 -0.007 0.000 0.780 140 K HN 0.254 nan 8.250 nan 0.000 0.483 141 V N -0.666 119.242 119.914 -0.010 0.000 3.085 141 V HA 0.065 4.185 4.120 0.000 0.000 0.245 141 V C 2.208 178.303 176.094 0.001 0.000 1.114 141 V CA 1.192 63.482 62.300 -0.017 0.000 1.108 141 V CB 0.260 32.072 31.823 -0.018 0.000 0.798 141 V HN 0.472 nan 8.190 nan 0.000 0.471 142 G N -0.267 108.541 108.800 0.013 0.000 2.524 142 G HA2 -0.314 3.646 3.960 0.000 0.000 0.215 142 G HA3 -0.314 3.646 3.960 0.000 0.000 0.215 142 G C 1.388 176.313 174.900 0.043 0.000 1.239 142 G CA 1.277 46.398 45.100 0.035 0.000 0.798 142 G HN 0.408 nan 8.290 nan 0.000 0.557 143 Q N 0.264 120.081 119.800 0.028 0.000 1.954 143 Q HA -0.199 4.141 4.340 0.000 0.000 0.215 143 Q C 2.677 178.692 176.000 0.025 0.000 1.026 143 Q CA 2.519 58.338 55.803 0.028 0.000 0.881 143 Q CB -1.115 27.635 28.738 0.019 0.000 0.977 143 Q HN 0.231 nan 8.270 nan 0.000 0.416 144 V N 0.644 120.566 119.914 0.013 0.000 2.660 144 V HA -0.326 3.794 4.120 0.000 0.000 0.257 144 V C 2.164 178.248 176.094 -0.017 0.000 1.088 144 V CA 1.802 64.105 62.300 0.006 0.000 1.106 144 V CB -1.477 30.344 31.823 -0.004 0.000 0.686 144 V HN 0.537 nan 8.190 nan 0.000 0.481 145 A N 0.093 122.910 122.820 -0.006 0.000 1.854 145 A HA -0.007 4.313 4.320 0.000 0.000 0.214 145 A C 2.482 180.063 177.584 -0.006 0.000 1.192 145 A CA 1.815 53.852 52.037 0.000 0.000 0.611 145 A CB -0.889 18.168 19.000 0.094 0.000 0.832 145 A HN 0.551 nan 8.150 nan 0.000 0.442 146 A N 0.321 123.181 122.820 0.067 0.000 1.883 146 A HA -0.269 4.051 4.320 0.000 0.000 0.217 146 A C 1.890 179.470 177.584 -0.006 0.000 1.186 146 A CA 1.936 54.014 52.037 0.068 0.000 0.624 146 A CB -1.144 17.916 19.000 0.099 0.000 0.822 146 A HN 0.728 nan 8.150 nan 0.000 0.444 147 N N -0.236 118.465 118.700 0.003 0.000 2.023 147 N HA -0.219 4.521 4.740 0.000 0.000 0.200 147 N C 1.644 177.135 175.510 -0.030 0.000 1.048 147 N CA 1.722 54.769 53.050 -0.005 0.000 0.872 147 N CB -0.367 38.127 38.487 0.012 0.000 1.070 147 N HN 0.350 nan 8.380 nan 0.000 0.441 148 I N 1.604 122.156 120.570 -0.031 0.000 2.074 148 I HA -0.322 3.848 4.170 0.000 0.000 0.238 148 I C 2.394 178.453 176.117 -0.097 0.000 1.037 148 I CA 1.660 62.931 61.300 -0.048 0.000 1.301 148 I CB -1.322 36.658 38.000 -0.033 0.000 1.016 148 I HN 0.368 nan 8.210 nan 0.000 0.400 149 R N 1.656 122.059 120.500 -0.162 0.000 2.303 149 R HA -0.036 4.304 4.340 0.000 0.000 0.225 149 R C 2.013 178.231 176.300 -0.136 0.000 1.114 149 R CA 1.255 57.233 56.100 -0.203 0.000 1.007 149 R CB -0.713 29.356 30.300 -0.386 0.000 0.861 149 R HN 0.315 nan 8.270 nan 0.000 0.471 150 A N 2.027 124.792 122.820 -0.092 0.000 2.015 150 A HA -0.001 4.319 4.320 0.000 0.000 0.219 150 A C 1.975 179.534 177.584 -0.041 0.000 1.163 150 A CA 0.837 52.843 52.037 -0.052 0.000 0.646 150 A CB -0.281 18.701 19.000 -0.030 0.000 0.806 150 A HN 0.329 nan 8.150 nan 0.000 0.448 151 I N -1.248 119.278 120.570 -0.074 0.000 3.241 151 I HA -0.002 4.168 4.170 0.000 0.000 0.280 151 I C 0.184 176.273 176.117 -0.047 0.000 1.320 151 I CA 0.860 62.093 61.300 -0.112 0.000 1.413 151 I CB -1.122 36.752 38.000 -0.211 0.000 1.060 151 I HN 0.091 nan 8.210 nan 0.000 0.500 152 R N 2.187 122.674 120.500 -0.021 0.000 3.130 152 R HA 0.128 4.468 4.340 0.000 0.000 0.261 152 R C -0.578 175.704 176.300 -0.030 0.000 1.683 152 R CA -0.644 55.471 56.100 0.026 0.000 1.095 152 R CB 1.174 31.489 30.300 0.024 0.000 1.421 152 R HN 0.133 nan 8.270 nan 0.000 0.454 153 K N 2.484 122.875 120.400 -0.016 0.000 2.448 153 K HA 0.169 4.489 4.320 0.000 0.000 0.278 153 K C -1.921 174.617 176.600 -0.104 0.000 1.009 153 K CA -0.860 55.388 56.287 -0.066 0.000 0.995 153 K CB 0.627 33.107 32.500 -0.032 0.000 0.917 153 K HN 0.041 nan 8.250 nan 0.000 0.481 154 P HA -0.153 nan 4.420 nan 0.000 0.202 154 P C 0.122 177.373 177.300 -0.080 0.000 1.189 154 P CA 0.916 63.813 63.100 -0.339 0.000 0.921 154 P CB -0.142 31.067 31.700 -0.818 0.000 0.756 155 S N -1.144 114.496 115.700 -0.099 0.000 2.830 155 S HA -0.032 4.438 4.470 0.000 0.000 0.309 155 S C 0.301 174.914 174.600 0.022 0.000 1.351 155 S CA 0.764 58.914 58.200 -0.084 0.000 1.084 155 S CB -0.649 62.484 63.200 -0.113 0.000 0.647 155 S HN 0.535 nan 8.310 nan 0.000 0.410 156 A N 2.378 125.231 122.820 0.054 0.000 2.056 156 A HA 0.392 4.712 4.320 0.000 0.000 0.230 156 A C 0.032 177.760 177.584 0.241 0.000 2.771 156 A CA 0.719 52.829 52.037 0.120 0.000 1.995 156 A CB -1.060 18.008 19.000 0.113 0.000 0.355 156 A HN 2.117 nan 8.150 nan 0.000 0.878 157 Y N 0.212 120.539 120.300 0.044 0.000 4.897 157 Y HA -0.264 4.286 4.550 0.000 0.000 0.263 157 Y C -0.018 176.039 175.900 0.262 0.000 0.945 157 Y CA 2.745 60.915 58.100 0.116 0.000 1.858 157 Y CB -2.040 36.477 38.460 0.095 0.000 1.296 157 Y HN 1.296 nan 8.280 nan 0.000 0.490 158 H N -1.586 117.625 119.070 0.236 0.000 3.030 158 H HA 0.268 4.824 4.556 0.000 0.000 0.317 158 H C 0.195 175.596 175.328 0.122 0.000 1.302 158 H CA 0.407 56.555 56.048 0.167 0.000 1.965 158 H CB -0.378 29.458 29.762 0.123 0.000 2.054 158 H HN 0.193 nan 8.280 nan 0.000 0.483 159 E N 1.310 121.649 120.200 0.232 0.000 0.457 159 E HA 0.064 4.414 4.350 0.000 0.000 0.133 159 E C -0.674 176.039 176.600 0.187 0.000 2.523 159 E CA 0.556 57.049 56.400 0.154 0.000 1.503 159 E CB -0.177 29.580 29.700 0.095 0.000 0.432 159 E HN 0.476 nan 8.360 nan 0.000 0.905 160 K N 0.599 121.088 120.400 0.148 0.000 2.462 160 K HA 0.603 4.923 4.320 0.000 0.000 0.257 160 K C 0.506 177.327 176.600 0.369 0.000 1.062 160 K CA -0.190 56.195 56.287 0.162 0.000 0.923 160 K CB -0.247 32.255 32.500 0.004 0.000 1.210 160 K HN 0.726 nan 8.250 nan 0.000 0.502 161 G N -0.348 108.707 108.800 0.426 0.000 2.707 161 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 161 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 161 G C -0.427 174.650 174.900 0.295 0.000 1.315 161 G CA -0.841 44.459 45.100 0.334 0.000 0.832 161 G HN 0.468 nan 8.290 nan 0.000 0.573 162 I N 0.190 120.811 120.570 0.085 0.000 2.779 162 I HA 0.458 4.629 4.170 0.000 0.000 0.285 162 I C 0.287 176.333 176.117 -0.119 0.000 1.134 162 I CA -0.045 61.288 61.300 0.054 0.000 1.398 162 I CB 0.547 38.510 38.000 -0.062 0.000 1.404 162 I HN 0.466 nan 8.210 nan 0.000 0.587 163 Y N 2.512 122.796 120.300 -0.026 0.000 2.605 163 Y HA 0.315 4.865 4.550 0.000 0.000 0.343 163 Y C 0.046 175.922 175.900 -0.040 0.000 1.036 163 Y CA -0.576 57.517 58.100 -0.011 0.000 1.065 163 Y CB 1.324 39.816 38.460 0.053 0.000 1.288 163 Y HN 0.352 nan 8.280 nan 0.000 0.481 164 Y N 0.348 120.757 120.300 0.182 0.000 2.254 164 Y HA 0.338 4.888 4.550 0.000 0.000 0.274 164 Y C 1.524 177.492 175.900 0.113 0.000 1.093 164 Y CA 1.312 59.475 58.100 0.107 0.000 1.105 164 Y CB 0.271 38.772 38.460 0.069 0.000 1.041 164 Y HN 0.642 nan 8.280 nan 0.000 0.489 165 A N -1.173 121.845 122.820 0.329 0.000 2.410 165 A HA 0.136 4.456 4.320 0.000 0.000 0.220 165 A C 0.604 178.285 177.584 0.162 0.000 2.887 165 A CA 0.186 52.337 52.037 0.189 0.000 1.569 165 A CB -1.459 17.621 19.000 0.134 0.000 0.172 165 A HN 0.371 nan 8.150 nan 0.000 0.550 166 G N 1.196 110.121 108.800 0.207 0.000 2.372 166 G HA2 0.458 4.418 3.960 0.000 0.000 0.286 166 G HA3 0.458 4.418 3.960 0.000 0.000 0.286 166 G C -0.022 174.997 174.900 0.198 0.000 1.153 166 G CA 0.045 45.230 45.100 0.142 0.000 0.985 166 G HN 0.493 nan 8.290 nan 0.000 0.429 167 E N 2.241 122.529 120.200 0.147 0.000 2.458 167 E HA 0.020 4.370 4.350 0.000 0.000 0.264 167 E C -1.704 175.030 176.600 0.225 0.000 1.097 167 E CA -0.437 56.057 56.400 0.157 0.000 0.973 167 E CB 0.758 30.515 29.700 0.095 0.000 0.963 167 E HN 0.371 nan 8.360 nan 0.000 0.451 168 P HA 0.060 nan 4.420 nan 0.000 0.234 168 P C -0.440 177.061 177.300 0.335 0.000 1.799 168 P CA -0.198 63.174 63.100 0.453 0.000 1.118 168 P CB 0.312 32.321 31.700 0.515 0.000 1.827 169 V N 6.438 126.538 119.914 0.310 0.000 2.519 169 V HA -0.190 3.930 4.120 0.000 0.000 0.258 169 V C 2.099 178.138 176.094 -0.092 0.000 0.989 169 V CA 0.340 62.713 62.300 0.121 0.000 1.170 169 V CB -0.939 30.971 31.823 0.146 0.000 1.066 169 V HN 0.634 nan 8.190 nan 0.000 0.469 170 R N 3.161 123.447 120.500 -0.356 0.000 2.462 170 R HA -0.279 4.061 4.340 0.000 0.000 0.195 170 R C 0.440 176.451 176.300 -0.483 0.000 0.883 170 R CA 3.052 58.846 56.100 -0.510 0.000 0.499 170 R CB -1.673 28.518 30.300 -0.181 0.000 0.765 170 R HN 1.669 nan 8.270 nan 0.000 0.297 171 L N 0.000 121.218 121.223 -0.009 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502