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 2gvf_1_C DATA FIRST_RESID 28 DATA SEQUENCE QVEGEVQIVS TATQTFLATC INGVCWTVYH GAGTRTIASP KGPVIQMYTN DATA SEQUENCE VDQDLVGWPA PQGSRSLTPC TCGSSDLYLV TRHADVIPVR RRGDSRGSLL DATA SEQUENCE SPRPISYLKG SSGGPLLCPA GHAVGLFRAA VCTRGVAKAV DFIPVENLET DATA SEQUENCE TM 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 28 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 28 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 29 V N 1.868 121.777 119.914 -0.009 0.000 2.763 29 V HA 0.070 4.190 4.120 -0.000 0.000 0.306 29 V C -0.159 175.929 176.094 -0.009 0.000 1.059 29 V CA 0.682 62.977 62.300 -0.008 0.000 1.138 29 V CB 0.781 32.600 31.823 -0.007 0.000 0.940 29 V HN 0.604 nan 8.190 nan 0.000 0.489 30 E N 1.848 122.044 120.200 -0.007 0.000 2.195 30 E HA 0.615 4.965 4.350 -0.000 0.000 0.271 30 E C 0.067 176.664 176.600 -0.005 0.000 0.923 30 E CA -0.510 55.885 56.400 -0.008 0.000 0.790 30 E CB 2.072 31.768 29.700 -0.006 0.000 1.155 30 E HN 0.849 nan 8.360 nan 0.000 0.402 31 G N 1.313 110.109 108.800 -0.006 0.000 2.400 31 G HA2 0.236 4.196 3.960 -0.000 0.000 0.333 31 G HA3 0.236 4.196 3.960 -0.000 0.000 0.333 31 G C -0.010 174.894 174.900 0.007 0.000 1.143 31 G CA -0.358 44.740 45.100 -0.002 0.000 0.914 31 G HN 0.450 nan 8.290 nan 0.000 0.480 32 E N -0.059 120.150 120.200 0.015 0.000 2.190 32 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 32 E C 0.773 177.400 176.600 0.045 0.000 0.978 32 E CA 0.322 56.741 56.400 0.032 0.000 0.839 32 E CB 0.492 30.212 29.700 0.032 0.000 0.787 32 E HN 0.242 nan 8.360 nan 0.000 0.473 33 V N 2.046 121.979 119.914 0.033 0.000 2.398 33 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 33 V C -0.580 175.520 176.094 0.009 0.000 1.026 33 V CA -0.796 61.526 62.300 0.038 0.000 0.868 33 V CB 1.426 33.269 31.823 0.034 0.000 0.982 33 V HN 0.032 nan 8.190 nan 0.000 0.443 34 Q N 3.840 123.643 119.800 0.005 0.000 2.293 34 Q HA 0.595 4.935 4.340 -0.000 0.000 0.261 34 Q C -0.644 175.312 176.000 -0.073 0.000 0.960 34 Q CA -0.211 55.567 55.803 -0.040 0.000 0.882 34 Q CB 2.189 30.893 28.738 -0.056 0.000 1.275 34 Q HN 0.668 nan 8.270 nan 0.000 0.445 35 I N 3.538 124.048 120.570 -0.100 0.000 2.322 35 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 35 I C -0.008 175.985 176.117 -0.207 0.000 1.060 35 I CA -0.732 60.485 61.300 -0.139 0.000 1.309 35 I CB 0.043 37.969 38.000 -0.122 0.000 1.415 35 I HN 0.377 nan 8.210 nan 0.000 0.492 36 V N 3.088 122.801 119.914 -0.334 0.000 3.166 36 V HA 0.950 5.070 4.120 -0.000 0.000 0.317 36 V C -0.161 175.576 176.094 -0.595 0.000 1.136 36 V CA -0.508 61.513 62.300 -0.465 0.000 1.035 36 V CB 1.969 33.452 31.823 -0.566 0.000 1.110 36 V HN 0.786 nan 8.190 nan 0.000 0.450 37 S N 0.133 115.558 115.700 -0.459 0.000 2.542 37 S HA 0.691 5.161 4.470 -0.000 0.000 0.276 37 S C -0.479 174.083 174.600 -0.063 0.000 1.148 37 S CA -0.068 57.980 58.200 -0.253 0.000 0.886 37 S CB 1.274 64.403 63.200 -0.120 0.000 1.109 37 S HN 1.898 nan 8.310 nan 0.000 0.458 38 T N -0.507 114.121 114.554 0.123 0.000 2.910 38 T HA 0.792 5.142 4.350 -0.000 0.000 0.279 38 T C 1.584 176.332 174.700 0.079 0.000 0.989 38 T CA -0.421 61.758 62.100 0.131 0.000 0.968 38 T CB 0.796 69.793 68.868 0.216 0.000 1.135 38 T HN 1.404 nan 8.240 nan 0.000 0.562 39 A N 0.455 123.310 122.820 0.058 0.000 2.019 39 A HA 0.001 4.320 4.320 -0.000 0.000 0.219 39 A C 2.326 179.939 177.584 0.047 0.000 1.164 39 A CA 2.011 54.071 52.037 0.039 0.000 0.644 39 A CB -1.547 17.470 19.000 0.029 0.000 0.805 39 A HN 1.027 nan 8.150 nan 0.000 0.449 40 T N -2.733 111.859 114.554 0.064 0.000 3.040 40 T HA 0.257 4.607 4.350 -0.000 0.000 0.252 40 T C 0.641 175.391 174.700 0.083 0.000 1.064 40 T CA 0.502 62.638 62.100 0.061 0.000 1.110 40 T CB -0.138 68.758 68.868 0.048 0.000 0.921 40 T HN 0.753 nan 8.240 nan 0.000 0.480 41 Q N -0.211 119.669 119.800 0.132 0.000 2.685 41 Q HA 0.618 4.958 4.340 -0.000 0.000 0.301 41 Q C -1.861 174.293 176.000 0.256 0.000 0.924 41 Q CA -1.139 54.771 55.803 0.179 0.000 0.755 41 Q CB 1.345 30.191 28.738 0.180 0.000 1.470 41 Q HN 0.015 nan 8.270 nan 0.000 0.434 42 T N 1.304 116.011 114.554 0.256 0.000 2.876 42 T HA 0.808 5.158 4.350 -0.000 0.000 0.289 42 T C -1.028 173.856 174.700 0.308 0.000 1.014 42 T CA -0.447 61.740 62.100 0.145 0.000 0.986 42 T CB 0.653 69.538 68.868 0.028 0.000 1.021 42 T HN 0.551 nan 8.240 nan 0.000 0.458 43 F N -0.103 119.852 119.950 0.008 0.000 3.360 43 F HA 0.818 5.345 4.527 -0.000 0.000 0.327 43 F C -2.140 173.673 175.800 0.022 0.000 1.186 43 F CA -1.680 56.329 58.000 0.016 0.000 0.903 43 F CB 0.687 39.689 39.000 0.002 0.000 1.533 43 F HN 0.373 nan 8.300 nan 0.000 0.515 44 L N 0.974 122.307 121.223 0.183 0.000 2.301 44 L HA 0.943 5.283 4.340 -0.000 0.000 0.264 44 L C -0.661 176.315 176.870 0.177 0.000 1.016 44 L CA -1.277 53.615 54.840 0.086 0.000 0.821 44 L CB 1.884 44.020 42.059 0.128 0.000 1.346 44 L HN 0.977 nan 8.230 nan 0.000 0.429 45 A N 0.272 123.167 122.820 0.125 0.000 2.435 45 A HA 0.854 5.174 4.320 -0.000 0.000 0.304 45 A C -0.892 176.798 177.584 0.177 0.000 1.064 45 A CA -0.439 51.724 52.037 0.210 0.000 0.727 45 A CB 1.879 21.001 19.000 0.204 0.000 1.284 45 A HN 0.587 nan 8.150 nan 0.000 0.415 46 T N 1.095 115.791 114.554 0.236 0.000 2.841 46 T HA 0.403 4.753 4.350 -0.000 0.000 0.285 46 T C -0.612 174.252 174.700 0.273 0.000 0.991 46 T CA -0.218 62.008 62.100 0.209 0.000 0.966 46 T CB 0.720 69.705 68.868 0.195 0.000 0.962 46 T HN 0.701 nan 8.240 nan 0.000 0.438 47 C N 4.440 123.856 119.300 0.193 0.000 2.415 47 C HA 0.648 5.108 4.460 -0.000 0.000 0.369 47 C C 0.247 175.374 174.990 0.229 0.000 1.279 47 C CA -0.635 58.499 59.018 0.194 0.000 1.886 47 C CB -1.583 26.219 27.740 0.103 0.000 2.468 47 C HN 0.735 nan 8.230 nan 0.000 0.553 48 I N 3.892 124.672 120.570 0.351 0.000 2.644 48 I HA 0.291 4.460 4.170 -0.000 0.000 0.291 48 I C -0.481 175.848 176.117 0.354 0.000 1.180 48 I CA -0.437 61.046 61.300 0.306 0.000 1.040 48 I CB 1.748 39.906 38.000 0.264 0.000 1.255 48 I HN 0.610 nan 8.210 nan 0.000 0.422 49 N N 4.269 123.089 118.700 0.200 0.000 2.721 49 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 49 N C 0.848 176.456 175.510 0.164 0.000 1.072 49 N CA 1.557 54.711 53.050 0.173 0.000 0.710 49 N CB -1.062 37.543 38.487 0.197 0.000 0.993 49 N HN 1.196 nan 8.380 nan 0.000 0.547 50 G N -3.277 105.596 108.800 0.121 0.000 2.162 50 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 50 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 50 G C -0.069 174.850 174.900 0.032 0.000 0.976 50 G CA 0.413 45.556 45.100 0.072 0.000 0.655 50 G HN 0.591 nan 8.290 nan 0.000 0.533 51 V N -0.226 119.694 119.914 0.010 0.000 2.680 51 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 51 V C 0.559 176.477 176.094 -0.294 0.000 1.052 51 V CA -0.574 61.567 62.300 -0.266 0.000 0.908 51 V CB 1.945 33.349 31.823 -0.698 0.000 1.001 51 V HN 0.566 nan 8.190 nan 0.000 0.431 52 C N 5.964 125.145 119.300 -0.198 0.000 2.168 52 C HA 0.557 5.017 4.460 -0.000 0.000 0.333 52 C C -0.378 174.653 174.990 0.068 0.000 1.106 52 C CA -0.925 58.120 59.018 0.044 0.000 1.574 52 C CB -1.555 26.283 27.740 0.163 0.000 2.055 52 C HN 0.796 nan 8.230 nan 0.000 0.473 53 W N 4.088 125.505 121.300 0.195 0.000 2.381 53 W HA 0.634 5.294 4.660 -0.000 0.000 0.329 53 W C 0.726 177.341 176.519 0.160 0.000 1.157 53 W CA -0.133 57.292 57.345 0.134 0.000 1.240 53 W CB 1.166 30.675 29.460 0.081 0.000 1.199 53 W HN 0.618 nan 8.180 nan 0.000 0.579 54 T N -0.285 114.483 114.554 0.358 0.000 2.665 54 T HA 0.450 4.800 4.350 -0.000 0.000 0.303 54 T C -1.344 173.427 174.700 0.118 0.000 1.334 54 T CA -0.776 61.493 62.100 0.281 0.000 1.011 54 T CB 0.423 69.559 68.868 0.447 0.000 1.573 54 T HN 0.451 nan 8.240 nan 0.000 0.492 55 V N 2.368 122.263 119.914 -0.032 0.000 2.498 55 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 55 V C 1.120 177.046 176.094 -0.280 0.000 1.048 55 V CA -0.421 61.732 62.300 -0.244 0.000 0.967 55 V CB 0.477 31.886 31.823 -0.689 0.000 0.988 55 V HN 0.921 nan 8.190 nan 0.000 0.473 56 Y N 4.612 124.794 120.300 -0.197 0.000 2.315 56 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 56 Y C 2.366 178.188 175.900 -0.131 0.000 1.154 56 Y CA 2.389 60.410 58.100 -0.131 0.000 1.229 56 Y CB -0.179 38.249 38.460 -0.054 0.000 0.980 56 Y HN 0.915 nan 8.280 nan 0.000 0.540 57 H N -2.774 116.212 119.070 -0.141 0.000 2.556 57 H HA 0.219 4.775 4.556 -0.000 0.000 0.268 57 H C 1.645 176.740 175.328 -0.388 0.000 0.996 57 H CA 0.804 56.722 56.048 -0.216 0.000 1.157 57 H CB -0.107 29.586 29.762 -0.115 0.000 1.355 57 H HN 0.449 nan 8.280 nan 0.000 0.597 58 G N 0.107 108.483 108.800 -0.705 0.000 2.834 58 G HA2 0.218 4.178 3.960 -0.000 0.000 0.198 58 G HA3 0.218 4.178 3.960 -0.000 0.000 0.198 58 G C 1.633 176.116 174.900 -0.694 0.000 1.070 58 G CA 0.416 44.826 45.100 -1.150 0.000 0.771 58 G HN 0.470 nan 8.290 nan 0.000 0.601 59 A N -0.155 122.428 122.820 -0.395 0.000 1.956 59 A HA 0.524 4.844 4.320 -0.000 0.000 0.212 59 A C 1.982 179.465 177.584 -0.167 0.000 1.188 59 A CA 1.569 53.624 52.037 0.029 0.000 0.675 59 A CB -0.678 18.454 19.000 0.221 0.000 0.845 59 A HN 1.728 nan 8.150 nan 0.000 0.455 60 G N -0.636 107.832 108.800 -0.554 0.000 2.561 60 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.289 60 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.289 60 G C 0.721 175.364 174.900 -0.429 0.000 1.169 60 G CA 1.498 46.088 45.100 -0.851 0.000 0.980 60 G HN 1.289 nan 8.290 nan 0.000 0.550 61 T N -0.945 113.537 114.554 -0.120 0.000 3.174 61 T HA 0.529 4.879 4.350 -0.000 0.000 0.269 61 T C 0.910 175.658 174.700 0.079 0.000 1.017 61 T CA 0.334 62.452 62.100 0.030 0.000 0.899 61 T CB 0.290 69.215 68.868 0.095 0.000 1.077 61 T HN 0.669 nan 8.240 nan 0.000 0.552 62 R N 2.568 123.138 120.500 0.117 0.000 2.756 62 R HA 0.298 4.638 4.340 -0.000 0.000 0.264 62 R C 0.565 177.114 176.300 0.415 0.000 1.026 62 R CA 0.297 56.527 56.100 0.217 0.000 1.121 62 R CB 0.314 30.746 30.300 0.219 0.000 0.999 62 R HN 0.473 nan 8.270 nan 0.000 0.449 63 T N -0.162 114.563 114.554 0.285 0.000 2.899 63 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 63 T C 0.429 175.130 174.700 0.001 0.000 1.004 63 T CA -0.816 61.447 62.100 0.271 0.000 1.043 63 T CB 1.020 69.948 68.868 0.100 0.000 1.013 63 T HN 0.464 nan 8.240 nan 0.000 0.518 64 I N 1.521 121.828 120.570 -0.437 0.000 2.385 64 I HA 0.565 4.735 4.170 -0.000 0.000 0.294 64 I C 0.618 176.502 176.117 -0.388 0.000 0.988 64 I CA -0.995 59.847 61.300 -0.764 0.000 1.265 64 I CB 0.948 38.063 38.000 -1.475 0.000 1.388 64 I HN 0.987 nan 8.210 nan 0.000 0.480 65 A N 5.312 127.952 122.820 -0.301 0.000 2.483 65 A HA 0.452 4.772 4.320 -0.000 0.000 0.238 65 A C -0.137 177.336 177.584 -0.185 0.000 1.070 65 A CA 0.120 52.043 52.037 -0.190 0.000 0.770 65 A CB 0.474 19.382 19.000 -0.154 0.000 1.008 65 A HN 0.690 nan 8.150 nan 0.000 0.497 66 S N 1.114 116.736 115.700 -0.129 0.000 2.556 66 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 66 S C -2.399 172.154 174.600 -0.078 0.000 1.135 66 S CA -0.954 57.181 58.200 -0.108 0.000 0.858 66 S CB 1.514 64.653 63.200 -0.100 0.000 1.114 66 S HN 0.359 nan 8.310 nan 0.000 0.468 67 P HA 0.095 nan 4.420 nan 0.000 0.228 67 P C 0.042 177.316 177.300 -0.044 0.000 1.151 67 P CA 0.944 64.012 63.100 -0.052 0.000 0.770 67 P CB 0.096 31.768 31.700 -0.047 0.000 0.786 68 K N -0.920 119.453 120.400 -0.045 0.000 2.455 68 K HA 0.435 4.755 4.320 -0.000 0.000 0.206 68 K C 0.507 177.085 176.600 -0.037 0.000 1.027 68 K CA 0.022 56.287 56.287 -0.037 0.000 1.113 68 K CB 0.665 33.145 32.500 -0.033 0.000 0.850 68 K HN 0.098 nan 8.250 nan 0.000 0.503 69 G N 2.756 111.529 108.800 -0.044 0.000 2.555 69 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 69 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 69 G C -3.058 171.810 174.900 -0.053 0.000 1.275 69 G CA -1.279 43.796 45.100 -0.042 0.000 0.871 69 G HN -0.080 nan 8.290 nan 0.000 0.603 70 P HA 0.412 nan 4.420 nan 0.000 0.269 70 P C 0.032 177.309 177.300 -0.039 0.000 1.209 70 P CA 0.289 63.357 63.100 -0.054 0.000 0.776 70 P CB 1.565 33.249 31.700 -0.027 0.000 0.876 71 V N 4.129 124.012 119.914 -0.051 0.000 2.656 71 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 71 V C 0.004 176.158 176.094 0.100 0.000 1.051 71 V CA -1.243 61.054 62.300 -0.006 0.000 0.893 71 V CB 1.299 33.099 31.823 -0.038 0.000 0.999 71 V HN 0.527 nan 8.190 nan 0.000 0.426 72 I N 3.135 123.781 120.570 0.126 0.000 2.764 72 I HA 0.504 4.674 4.170 -0.000 0.000 0.294 72 I C 0.333 176.596 176.117 0.243 0.000 1.045 72 I CA -0.587 60.828 61.300 0.191 0.000 1.340 72 I CB 0.855 38.902 38.000 0.078 0.000 1.436 72 I HN 0.739 nan 8.210 nan 0.000 0.567 73 Q N 3.763 123.643 119.800 0.134 0.000 2.361 73 Q HA 0.112 4.452 4.340 -0.000 0.000 0.276 73 Q C 0.297 176.185 176.000 -0.188 0.000 1.022 73 Q CA 0.201 55.891 55.803 -0.189 0.000 0.898 73 Q CB 1.230 29.726 28.738 -0.404 0.000 1.246 73 Q HN 0.737 nan 8.270 nan 0.000 0.410 74 M N 0.859 120.265 119.600 -0.323 0.000 2.435 74 M HA 0.042 4.522 4.480 -0.000 0.000 0.265 74 M C -0.571 175.265 176.300 -0.773 0.000 1.104 74 M CA 1.007 55.956 55.300 -0.586 0.000 1.140 74 M CB 0.559 32.660 32.600 -0.832 0.000 1.372 74 M HN 0.514 nan 8.290 nan 0.000 0.456 75 Y N -1.018 119.194 120.300 -0.147 0.000 2.433 75 Y HA 0.408 4.958 4.550 -0.000 0.000 0.337 75 Y C -0.566 175.288 175.900 -0.076 0.000 1.026 75 Y CA -1.366 56.698 58.100 -0.061 0.000 1.037 75 Y CB 1.452 39.937 38.460 0.041 0.000 1.245 75 Y HN -0.256 nan 8.280 nan 0.000 0.443 76 T N 2.705 117.324 114.554 0.108 0.000 2.848 76 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 76 T C -0.973 173.756 174.700 0.049 0.000 0.995 76 T CA -0.924 61.215 62.100 0.065 0.000 0.970 76 T CB 1.115 70.013 68.868 0.050 0.000 0.976 76 T HN 0.534 nan 8.240 nan 0.000 0.441 77 N N 2.936 121.641 118.700 0.008 0.000 2.722 77 N HA 0.148 4.888 4.740 -0.000 0.000 0.242 77 N C 0.896 176.288 175.510 -0.197 0.000 1.398 77 N CA -0.273 52.741 53.050 -0.060 0.000 0.755 77 N CB 0.680 39.173 38.487 0.010 0.000 1.268 77 N HN 0.301 nan 8.380 nan 0.000 0.522 78 V N 1.061 120.712 119.914 -0.438 0.000 2.380 78 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 78 V C 1.854 177.753 176.094 -0.325 0.000 1.063 78 V CA 2.138 63.994 62.300 -0.739 0.000 1.055 78 V CB -0.498 30.869 31.823 -0.761 0.000 0.657 78 V HN 0.546 nan 8.190 nan 0.000 0.455 79 D N -0.285 119.994 120.400 -0.201 0.000 2.123 79 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 79 D C 2.187 178.437 176.300 -0.083 0.000 0.992 79 D CA 1.332 55.261 54.000 -0.117 0.000 0.833 79 D CB -0.044 40.703 40.800 -0.087 0.000 0.954 79 D HN 0.536 nan 8.370 nan 0.000 0.455 80 Q N -0.540 119.217 119.800 -0.073 0.000 2.280 80 Q HA 0.055 4.395 4.340 -0.000 0.000 0.201 80 Q C -0.169 175.824 176.000 -0.012 0.000 0.890 80 Q CA 0.267 56.044 55.803 -0.044 0.000 0.947 80 Q CB 0.922 29.631 28.738 -0.048 0.000 1.081 80 Q HN 0.171 nan 8.270 nan 0.000 0.502 81 D N 0.480 120.878 120.400 -0.003 0.000 2.772 81 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 81 D C -1.411 174.948 176.300 0.099 0.000 1.143 81 D CA 0.456 54.512 54.000 0.093 0.000 0.700 81 D CB -0.925 39.951 40.800 0.127 0.000 1.076 81 D HN 0.199 nan 8.370 nan 0.000 0.430 82 L N 0.168 121.442 121.223 0.085 0.000 2.362 82 L HA 0.726 5.066 4.340 -0.000 0.000 0.275 82 L C -0.757 176.215 176.870 0.171 0.000 0.998 82 L CA -0.842 54.071 54.840 0.122 0.000 0.820 82 L CB 2.026 44.129 42.059 0.074 0.000 1.270 82 L HN 0.060 nan 8.230 nan 0.000 0.415 83 V N 1.319 121.327 119.914 0.157 0.000 2.925 83 V HA 1.079 5.199 4.120 -0.000 0.000 0.311 83 V C -0.414 175.626 176.094 -0.090 0.000 1.104 83 V CA -0.019 62.273 62.300 -0.014 0.000 0.954 83 V CB 1.504 33.173 31.823 -0.257 0.000 1.022 83 V HN 0.979 nan 8.190 nan 0.000 0.427 84 G N 2.969 111.595 108.800 -0.291 0.000 2.701 84 G HA2 0.657 4.617 3.960 -0.000 0.000 0.300 84 G HA3 0.657 4.617 3.960 -0.000 0.000 0.300 84 G C -1.425 173.205 174.900 -0.450 0.000 1.410 84 G CA -0.598 44.197 45.100 -0.509 0.000 1.014 84 G HN 0.750 nan 8.290 nan 0.000 0.509 85 W N 0.409 121.563 121.300 -0.243 0.000 2.804 85 W HA 0.444 5.104 4.660 -0.000 0.000 0.352 85 W C -2.380 174.007 176.519 -0.220 0.000 1.153 85 W CA -1.913 55.318 57.345 -0.190 0.000 1.119 85 W CB 1.686 31.077 29.460 -0.114 0.000 1.448 85 W HN 0.265 nan 8.180 nan 0.000 0.600 86 P HA 0.092 nan 4.420 nan 0.000 0.271 86 P C -0.353 176.951 177.300 0.006 0.000 1.216 86 P CA 0.185 63.284 63.100 -0.001 0.000 0.776 86 P CB 0.418 32.112 31.700 -0.010 0.000 0.881 87 A N 5.571 128.384 122.820 -0.011 0.000 2.566 87 A HA 0.220 4.540 4.320 -0.000 0.000 0.245 87 A C -1.605 175.965 177.584 -0.024 0.000 1.056 87 A CA -0.530 51.504 52.037 -0.005 0.000 0.757 87 A CB -1.208 17.796 19.000 0.007 0.000 0.979 87 A HN 0.429 nan 8.150 nan 0.000 0.508 88 P HA 0.164 nan 4.420 nan 0.000 0.274 88 P C -0.649 176.621 177.300 -0.050 0.000 1.256 88 P CA -0.377 62.680 63.100 -0.071 0.000 0.795 88 P CB 0.455 32.090 31.700 -0.109 0.000 1.038 89 Q N -0.681 119.087 119.800 -0.054 0.000 2.340 89 Q HA 0.455 4.795 4.340 -0.000 0.000 0.249 89 Q C 0.641 176.617 176.000 -0.040 0.000 0.957 89 Q CA -0.251 55.528 55.803 -0.041 0.000 0.882 89 Q CB 0.152 28.867 28.738 -0.039 0.000 1.235 89 Q HN 0.823 nan 8.270 nan 0.000 0.439 90 G N 0.986 109.768 108.800 -0.030 0.000 2.159 90 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.227 90 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.227 90 G C -0.016 174.871 174.900 -0.022 0.000 0.986 90 G CA 0.095 45.179 45.100 -0.028 0.000 0.651 90 G HN 1.152 nan 8.290 nan 0.000 0.523 91 S N -0.783 114.907 115.700 -0.017 0.000 2.638 91 S HA 0.916 5.386 4.470 -0.000 0.000 0.302 91 S C -0.358 174.243 174.600 0.001 0.000 1.096 91 S CA -0.106 58.090 58.200 -0.006 0.000 0.953 91 S CB 2.194 65.393 63.200 -0.003 0.000 1.107 91 S HN 1.236 nan 8.310 nan 0.000 0.503 92 R N 0.346 120.852 120.500 0.009 0.000 2.621 92 R HA 0.690 5.030 4.340 -0.000 0.000 0.284 92 R C -1.068 175.246 176.300 0.023 0.000 0.998 92 R CA -0.661 55.446 56.100 0.011 0.000 0.895 92 R CB 1.381 31.684 30.300 0.005 0.000 1.195 92 R HN 0.489 nan 8.270 nan 0.000 0.450 93 S N 2.088 117.805 115.700 0.027 0.000 2.576 93 S HA 0.195 4.665 4.470 -0.000 0.000 0.276 93 S C -0.274 174.338 174.600 0.020 0.000 1.339 93 S CA -0.609 57.617 58.200 0.043 0.000 1.039 93 S CB 0.630 63.864 63.200 0.055 0.000 0.902 93 S HN 0.434 nan 8.310 nan 0.000 0.516 94 L N 3.077 124.320 121.223 0.032 0.000 2.334 94 L HA 0.415 4.755 4.340 -0.000 0.000 0.277 94 L C 0.112 176.955 176.870 -0.045 0.000 1.075 94 L CA 0.244 55.080 54.840 -0.006 0.000 0.804 94 L CB 1.040 43.116 42.059 0.029 0.000 1.174 94 L HN 0.586 nan 8.230 nan 0.000 0.438 95 T N 6.555 121.010 114.554 -0.165 0.000 2.817 95 T HA 0.391 4.741 4.350 -0.000 0.000 0.293 95 T C -2.490 172.112 174.700 -0.162 0.000 0.964 95 T CA -0.981 60.975 62.100 -0.239 0.000 1.085 95 T CB 0.850 69.393 68.868 -0.542 0.000 0.921 95 T HN 0.490 nan 8.240 nan 0.000 0.502 96 P HA 0.097 nan 4.420 nan 0.000 0.269 96 P C 0.169 177.540 177.300 0.119 0.000 1.215 96 P CA -0.546 62.566 63.100 0.020 0.000 0.780 96 P CB 0.504 32.208 31.700 0.006 0.000 0.898 97 C N 2.867 122.242 119.300 0.125 0.000 2.652 97 C HA 0.270 4.730 4.460 -0.000 0.000 0.412 97 C C 1.597 176.644 174.990 0.096 0.000 1.294 97 C CA 0.816 59.919 59.018 0.143 0.000 2.127 97 C CB -0.950 26.830 27.740 0.068 0.000 2.691 97 C HN 0.750 nan 8.230 nan 0.000 0.615 98 T N -0.053 114.546 114.554 0.075 0.000 3.262 98 T HA 0.101 4.451 4.350 -0.000 0.000 0.300 98 T C 0.569 175.275 174.700 0.010 0.000 0.959 98 T CA 0.340 62.467 62.100 0.046 0.000 0.936 98 T CB -0.936 67.972 68.868 0.067 0.000 1.169 98 T HN 0.913 nan 8.240 nan 0.000 0.532 99 C N -0.137 119.157 119.300 -0.011 0.000 3.070 99 C HA 0.749 5.209 4.460 -0.000 0.000 0.280 99 C C 2.261 177.248 174.990 -0.005 0.000 1.264 99 C CA -0.093 58.914 59.018 -0.019 0.000 1.690 99 C CB -0.970 26.742 27.740 -0.047 0.000 2.049 99 C HN 0.789 nan 8.230 nan 0.000 0.636 100 G N 1.757 110.560 108.800 0.004 0.000 2.187 100 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 100 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 100 G C 0.247 175.154 174.900 0.011 0.000 1.000 100 G CA 0.771 45.878 45.100 0.012 0.000 0.718 100 G HN 0.975 nan 8.290 nan 0.000 0.519 101 S N -0.885 114.818 115.700 0.005 0.000 2.573 101 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 101 S C 1.535 176.139 174.600 0.006 0.000 1.346 101 S CA 0.755 58.958 58.200 0.006 0.000 1.034 101 S CB 0.883 64.088 63.200 0.010 0.000 0.879 101 S HN 0.536 nan 8.310 nan 0.000 0.528 102 S N 1.468 117.168 115.700 0.000 0.000 2.539 102 S HA 0.181 4.651 4.470 -0.000 0.000 0.221 102 S C -0.414 174.156 174.600 -0.050 0.000 0.987 102 S CA -0.359 57.837 58.200 -0.007 0.000 0.929 102 S CB 0.112 63.313 63.200 0.002 0.000 0.832 102 S HN 0.716 nan 8.310 nan 0.000 0.492 103 D N 2.688 123.052 120.400 -0.061 0.000 2.522 103 D HA 0.233 4.873 4.640 -0.000 0.000 0.218 103 D C -0.587 175.544 176.300 -0.282 0.000 1.149 103 D CA -0.157 53.744 54.000 -0.164 0.000 0.981 103 D CB 0.593 41.349 40.800 -0.073 0.000 1.041 103 D HN 0.100 nan 8.370 nan 0.000 0.518 104 L N 1.463 122.486 121.223 -0.332 0.000 2.468 104 L HA 0.286 4.626 4.340 -0.000 0.000 0.254 104 L C -0.291 176.198 176.870 -0.635 0.000 1.171 104 L CA -0.282 54.376 54.840 -0.303 0.000 0.809 104 L CB -0.028 41.887 42.059 -0.240 0.000 1.155 104 L HN 0.232 nan 8.230 nan 0.000 0.473 105 Y N 0.717 120.968 120.300 -0.081 0.000 2.362 105 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 105 Y C -0.625 175.224 175.900 -0.086 0.000 1.083 105 Y CA -0.639 57.423 58.100 -0.063 0.000 1.073 105 Y CB 1.757 40.193 38.460 -0.040 0.000 1.211 105 Y HN 0.326 nan 8.280 nan 0.000 0.433 106 L N 4.273 125.500 121.223 0.007 0.000 2.295 106 L HA 0.801 5.141 4.340 -0.000 0.000 0.285 106 L C -1.172 175.678 176.870 -0.033 0.000 1.035 106 L CA -0.569 54.227 54.840 -0.074 0.000 0.806 106 L CB 0.974 42.905 42.059 -0.214 0.000 1.214 106 L HN 0.459 nan 8.230 nan 0.000 0.426 107 V N 3.923 123.821 119.914 -0.028 0.000 2.394 107 V HA 0.474 4.594 4.120 -0.000 0.000 0.282 107 V C 0.603 176.675 176.094 -0.037 0.000 1.031 107 V CA -0.259 62.034 62.300 -0.012 0.000 0.881 107 V CB 1.268 33.098 31.823 0.011 0.000 0.982 107 V HN 0.933 nan 8.190 nan 0.000 0.451 108 T N 2.046 116.564 114.554 -0.060 0.000 2.849 108 T HA 0.311 4.661 4.350 -0.000 0.000 0.276 108 T C 1.166 175.833 174.700 -0.055 0.000 0.971 108 T CA -0.399 61.656 62.100 -0.075 0.000 0.949 108 T CB 0.762 69.521 68.868 -0.182 0.000 1.093 108 T HN 0.736 nan 8.240 nan 0.000 0.545 109 R N -0.539 119.908 120.500 -0.088 0.000 2.328 109 R HA -0.000 4.340 4.340 -0.000 0.000 0.207 109 R C 0.659 176.756 176.300 -0.338 0.000 1.056 109 R CA 1.241 57.225 56.100 -0.193 0.000 1.016 109 R CB -0.740 29.416 30.300 -0.241 0.000 0.872 109 R HN 0.796 nan 8.270 nan 0.000 0.471 110 H N -0.048 118.985 119.070 -0.062 0.000 2.528 110 H HA 0.431 4.987 4.556 -0.000 0.000 0.282 110 H C 0.351 175.655 175.328 -0.040 0.000 1.097 110 H CA 0.331 56.348 56.048 -0.051 0.000 1.121 110 H CB 1.325 31.046 29.762 -0.068 0.000 1.590 110 H HN 0.394 nan 8.280 nan 0.000 0.553 111 A N 0.543 123.377 122.820 0.023 0.000 2.860 111 A HA -0.217 4.103 4.320 -0.000 0.000 0.267 111 A C -0.244 177.357 177.584 0.029 0.000 1.421 111 A CA 0.799 52.847 52.037 0.019 0.000 0.831 111 A CB -1.857 17.158 19.000 0.024 0.000 1.041 111 A HN 0.446 nan 8.150 nan 0.000 0.623 112 D N -0.442 119.967 120.400 0.015 0.000 2.264 112 D HA 0.502 5.142 4.640 -0.000 0.000 0.249 112 D C 0.141 176.462 176.300 0.034 0.000 1.070 112 D CA 0.148 54.167 54.000 0.033 0.000 0.912 112 D CB 1.663 42.450 40.800 -0.022 0.000 1.193 112 D HN 0.251 nan 8.370 nan 0.000 0.427 113 V N 3.055 123.017 119.914 0.080 0.000 2.459 113 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 113 V C 0.283 176.458 176.094 0.135 0.000 1.029 113 V CA -0.715 61.640 62.300 0.092 0.000 0.874 113 V CB 1.605 33.480 31.823 0.087 0.000 0.985 113 V HN 0.344 nan 8.190 nan 0.000 0.438 114 I N 6.104 126.742 120.570 0.114 0.000 2.410 114 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 114 I C -2.649 173.490 176.117 0.035 0.000 1.009 114 I CA -2.042 59.314 61.300 0.094 0.000 1.111 114 I CB 2.589 40.627 38.000 0.063 0.000 1.262 114 I HN 0.413 nan 8.210 nan 0.000 0.443 115 P HA 0.218 nan 4.420 nan 0.000 0.276 115 P C -0.940 176.234 177.300 -0.210 0.000 1.230 115 P CA -0.160 62.813 63.100 -0.213 0.000 0.776 115 P CB 1.024 32.652 31.700 -0.120 0.000 0.888 116 V N 4.593 124.321 119.914 -0.310 0.000 2.841 116 V HA 0.428 4.548 4.120 -0.000 0.000 0.310 116 V C -0.077 175.910 176.094 -0.178 0.000 1.090 116 V CA -0.754 61.440 62.300 -0.178 0.000 0.930 116 V CB 2.499 34.243 31.823 -0.130 0.000 1.014 116 V HN 0.387 nan 8.190 nan 0.000 0.425 117 R N 2.833 123.279 120.500 -0.090 0.000 2.255 117 R HA 0.398 4.738 4.340 -0.000 0.000 0.326 117 R C -0.038 176.264 176.300 0.003 0.000 0.986 117 R CA -0.681 55.383 56.100 -0.060 0.000 0.847 117 R CB 1.122 31.397 30.300 -0.042 0.000 1.111 117 R HN 0.663 nan 8.270 nan 0.000 0.452 118 R N 3.195 123.708 120.500 0.021 0.000 2.404 118 R HA 0.013 4.353 4.340 -0.000 0.000 0.315 118 R C 0.653 176.995 176.300 0.070 0.000 1.032 118 R CA 0.071 56.232 56.100 0.102 0.000 0.992 118 R CB 0.493 30.865 30.300 0.119 0.000 0.959 118 R HN 0.375 nan 8.270 nan 0.000 0.428 119 R N 2.628 123.170 120.500 0.071 0.000 2.156 119 R HA 0.223 4.563 4.340 -0.000 0.000 0.207 119 R C 0.690 176.998 176.300 0.014 0.000 1.040 119 R CA 0.817 56.935 56.100 0.030 0.000 1.013 119 R CB 0.568 30.879 30.300 0.019 0.000 0.931 119 R HN 0.779 nan 8.270 nan 0.000 0.465 120 G N -0.598 108.206 108.800 0.005 0.000 2.600 120 G HA2 0.180 4.140 3.960 -0.000 0.000 0.293 120 G HA3 0.180 4.140 3.960 -0.000 0.000 0.293 120 G C -0.655 174.193 174.900 -0.085 0.000 1.408 120 G CA -0.529 44.552 45.100 -0.033 0.000 0.782 120 G HN -0.195 nan 8.290 nan 0.000 0.482 121 D N -0.015 120.326 120.400 -0.098 0.000 2.248 121 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 121 D C 2.255 178.297 176.300 -0.430 0.000 1.013 121 D CA 2.619 56.534 54.000 -0.140 0.000 0.883 121 D CB 0.073 40.805 40.800 -0.115 0.000 0.915 121 D HN 0.551 nan 8.370 nan 0.000 0.448 122 S N -2.166 113.178 115.700 -0.593 0.000 2.952 122 S HA 0.412 4.882 4.470 -0.000 0.000 0.251 122 S C 0.201 174.269 174.600 -0.888 0.000 1.021 122 S CA -0.781 56.780 58.200 -1.065 0.000 1.067 122 S CB 1.104 63.995 63.200 -0.515 0.000 1.002 122 S HN -0.035 nan 8.310 nan 0.000 0.574 123 R N 0.399 120.565 120.500 -0.557 0.000 2.744 123 R HA 0.832 5.172 4.340 -0.000 0.000 0.279 123 R C -0.535 175.824 176.300 0.098 0.000 0.977 123 R CA 0.212 56.222 56.100 -0.150 0.000 0.906 123 R CB 1.856 32.104 30.300 -0.086 0.000 1.197 123 R HN 0.376 nan 8.270 nan 0.000 0.463 124 G N 0.428 109.332 108.800 0.173 0.000 2.703 124 G HA2 0.433 4.393 3.960 -0.000 0.000 0.294 124 G HA3 0.433 4.393 3.960 -0.000 0.000 0.294 124 G C -1.674 173.283 174.900 0.095 0.000 1.451 124 G CA -0.583 44.619 45.100 0.171 0.000 0.869 124 G HN 0.626 nan 8.290 nan 0.000 0.516 125 S N 1.095 116.823 115.700 0.046 0.000 2.454 125 S HA 0.668 5.138 4.470 -0.000 0.000 0.306 125 S C 0.140 174.740 174.600 0.000 0.000 1.100 125 S CA -0.850 57.365 58.200 0.026 0.000 1.087 125 S CB 1.439 64.649 63.200 0.016 0.000 1.019 125 S HN 0.659 nan 8.310 nan 0.000 0.480 126 L N 3.454 124.679 121.223 0.003 0.000 2.525 126 L HA 0.039 4.379 4.340 -0.000 0.000 0.278 126 L C 1.451 178.309 176.870 -0.020 0.000 1.218 126 L CA -0.495 54.337 54.840 -0.014 0.000 0.878 126 L CB 0.007 42.069 42.059 0.004 0.000 1.127 126 L HN 0.731 nan 8.230 nan 0.000 0.492 127 L N 2.018 123.220 121.223 -0.036 0.000 2.265 127 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 127 L C 0.697 177.556 176.870 -0.019 0.000 1.117 127 L CA 1.206 56.028 54.840 -0.031 0.000 0.782 127 L CB -0.443 41.593 42.059 -0.040 0.000 0.914 127 L HN 0.828 nan 8.230 nan 0.000 0.441 128 S N -0.796 114.894 115.700 -0.016 0.000 2.609 128 S HA 0.403 4.873 4.470 -0.000 0.000 0.250 128 S C -2.634 171.954 174.600 -0.019 0.000 1.112 128 S CA -1.237 56.952 58.200 -0.019 0.000 1.102 128 S CB 1.666 64.851 63.200 -0.025 0.000 1.124 128 S HN -0.101 nan 8.310 nan 0.000 0.460 129 P HA 0.165 nan 4.420 nan 0.000 0.266 129 P C -0.723 176.566 177.300 -0.019 0.000 1.193 129 P CA -0.062 63.037 63.100 -0.000 0.000 0.770 129 P CB 0.444 32.147 31.700 0.006 0.000 0.836 130 R N 1.311 121.814 120.500 0.004 0.000 2.808 130 R HA 0.555 4.895 4.340 -0.000 0.000 0.272 130 R C -2.829 173.497 176.300 0.043 0.000 0.995 130 R CA -2.570 53.514 56.100 -0.026 0.000 0.917 130 R CB 0.001 30.264 30.300 -0.062 0.000 1.217 130 R HN 0.228 nan 8.270 nan 0.000 0.471 131 P HA 0.086 nan 4.420 nan 0.000 0.267 131 P C 0.910 178.291 177.300 0.134 0.000 1.200 131 P CA -0.026 63.117 63.100 0.073 0.000 0.772 131 P CB 0.578 32.314 31.700 0.060 0.000 0.855 132 I N 2.112 122.753 120.570 0.117 0.000 2.423 132 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 132 I C 1.771 177.985 176.117 0.162 0.000 1.151 132 I CA 1.912 63.296 61.300 0.140 0.000 1.421 132 I CB -0.112 37.953 38.000 0.109 0.000 1.079 132 I HN 0.362 nan 8.210 nan 0.000 0.431 133 S N 0.113 115.903 115.700 0.150 0.000 2.383 133 S HA -0.314 4.156 4.470 -0.000 0.000 0.229 133 S C 2.084 176.805 174.600 0.202 0.000 1.030 133 S CA 1.229 59.522 58.200 0.154 0.000 1.002 133 S CB -1.080 62.196 63.200 0.128 0.000 0.829 133 S HN 0.651 nan 8.310 nan 0.000 0.467 134 Y N 1.637 121.985 120.300 0.080 0.000 2.274 134 Y HA 0.123 4.673 4.550 -0.000 0.000 0.290 134 Y C 1.521 177.492 175.900 0.117 0.000 1.145 134 Y CA 0.938 59.086 58.100 0.081 0.000 1.203 134 Y CB -0.178 38.310 38.460 0.048 0.000 0.984 134 Y HN 0.238 nan 8.280 nan 0.000 0.533 135 L N -0.148 121.175 121.223 0.166 0.000 2.640 135 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 135 L C 0.352 177.367 176.870 0.241 0.000 1.123 135 L CA 0.097 55.027 54.840 0.151 0.000 0.900 135 L CB -0.343 41.846 42.059 0.217 0.000 1.146 135 L HN -0.179 nan 8.230 nan 0.000 0.484 136 K N 0.847 121.359 120.400 0.188 0.000 2.412 136 K HA 0.396 4.716 4.320 -0.000 0.000 0.281 136 K C 1.315 178.013 176.600 0.164 0.000 1.027 136 K CA 0.952 57.344 56.287 0.175 0.000 0.989 136 K CB 0.196 32.783 32.500 0.144 0.000 0.935 136 K HN 0.201 nan 8.250 nan 0.000 0.475 137 G N 2.464 111.365 108.800 0.169 0.000 2.205 137 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.261 137 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.261 137 G C 0.724 175.729 174.900 0.175 0.000 0.980 137 G CA 0.618 45.812 45.100 0.157 0.000 0.632 137 G HN 0.571 nan 8.290 nan 0.000 0.533 138 S N -0.144 115.704 115.700 0.246 0.000 2.575 138 S HA 0.383 4.853 4.470 -0.000 0.000 0.215 138 S C 1.180 176.062 174.600 0.469 0.000 0.966 138 S CA 0.708 59.095 58.200 0.312 0.000 0.911 138 S CB 0.493 63.864 63.200 0.285 0.000 0.780 138 S HN 0.823 nan 8.310 nan 0.000 0.514 139 S N 0.921 116.771 115.700 0.250 0.000 2.546 139 S HA 0.375 4.845 4.470 -0.000 0.000 0.290 139 S C 1.377 176.054 174.600 0.127 0.000 1.290 139 S CA 0.981 59.129 58.200 -0.087 0.000 1.069 139 S CB 0.094 63.192 63.200 -0.171 0.000 0.846 139 S HN 0.753 nan 8.310 nan 0.000 0.495 140 G N 3.183 112.056 108.800 0.122 0.000 2.238 140 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 140 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 140 G C 0.571 175.611 174.900 0.234 0.000 0.996 140 G CA 0.083 45.301 45.100 0.195 0.000 0.632 140 G HN 1.226 nan 8.290 nan 0.000 0.503 141 G N 0.994 109.962 108.800 0.280 0.000 2.683 141 G HA2 0.543 4.502 3.960 -0.000 0.000 0.260 141 G HA3 0.543 4.502 3.960 -0.000 0.000 0.260 141 G C -1.978 173.035 174.900 0.188 0.000 1.238 141 G CA 0.050 45.283 45.100 0.220 0.000 0.934 141 G HN 0.438 nan 8.290 nan 0.000 0.534 142 P HA 0.366 nan 4.420 nan 0.000 0.287 142 P C -1.098 176.202 177.300 0.000 0.000 1.279 142 P CA -0.688 62.447 63.100 0.060 0.000 0.867 142 P CB 2.107 33.837 31.700 0.051 0.000 1.127 143 L N 2.808 123.986 121.223 -0.075 0.000 2.301 143 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 143 L C -0.027 176.780 176.870 -0.105 0.000 1.022 143 L CA -0.732 54.006 54.840 -0.169 0.000 0.854 143 L CB 0.463 42.250 42.059 -0.454 0.000 1.226 143 L HN 0.303 nan 8.230 nan 0.000 0.429 144 L N 3.271 124.493 121.223 -0.001 0.000 2.421 144 L HA 0.452 4.792 4.340 -0.000 0.000 0.263 144 L C 0.697 177.642 176.870 0.125 0.000 1.122 144 L CA -0.077 54.802 54.840 0.066 0.000 0.804 144 L CB 1.229 43.343 42.059 0.091 0.000 1.150 144 L HN 0.714 nan 8.230 nan 0.000 0.457 145 C N 0.467 119.833 119.300 0.109 0.000 2.380 145 C HA 0.582 5.042 4.460 -0.000 0.000 0.393 145 C C -1.289 173.785 174.990 0.140 0.000 1.284 145 C CA -1.471 57.619 59.018 0.121 0.000 2.033 145 C CB 0.849 28.608 27.740 0.031 0.000 2.165 145 C HN 0.750 nan 8.230 nan 0.000 0.540 146 P HA 0.011 nan 4.420 nan 0.000 0.222 146 P C 0.977 178.233 177.300 -0.073 0.000 1.142 146 P CA 2.256 65.375 63.100 0.031 0.000 0.788 146 P CB -0.083 31.652 31.700 0.058 0.000 0.767 147 A N -1.309 121.451 122.820 -0.101 0.000 2.345 147 A HA 0.511 4.831 4.320 -0.000 0.000 0.225 147 A C 1.586 179.162 177.584 -0.013 0.000 1.243 147 A CA 0.463 52.406 52.037 -0.157 0.000 0.875 147 A CB -1.008 17.736 19.000 -0.426 0.000 0.929 147 A HN 0.209 nan 8.150 nan 0.000 0.502 148 G N -0.578 108.237 108.800 0.025 0.000 2.155 148 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 148 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 148 G C 0.061 175.092 174.900 0.217 0.000 0.983 148 G CA 0.596 45.751 45.100 0.093 0.000 0.676 148 G HN 0.795 nan 8.290 nan 0.000 0.528 149 H N 0.128 119.199 119.070 0.002 0.000 2.505 149 H HA 0.550 5.106 4.556 -0.000 0.000 0.351 149 H C 0.845 176.171 175.328 -0.004 0.000 1.151 149 H CA -0.543 55.507 56.048 0.003 0.000 1.339 149 H CB 1.340 31.104 29.762 0.004 0.000 1.483 149 H HN 0.436 nan 8.280 nan 0.000 0.558 150 A N 2.315 125.195 122.820 0.100 0.000 2.491 150 A HA 0.152 4.472 4.320 -0.000 0.000 0.261 150 A C 0.887 178.475 177.584 0.007 0.000 1.101 150 A CA -0.319 51.736 52.037 0.030 0.000 0.772 150 A CB 0.096 19.100 19.000 0.008 0.000 1.043 150 A HN 0.563 nan 8.150 nan 0.000 0.501 151 V N 2.681 122.561 119.914 -0.056 0.000 2.788 151 V HA 0.402 4.522 4.120 -0.000 0.000 0.241 151 V C 1.312 177.330 176.094 -0.125 0.000 1.083 151 V CA 1.402 63.644 62.300 -0.097 0.000 1.103 151 V CB -0.123 31.587 31.823 -0.188 0.000 0.800 151 V HN 1.187 nan 8.190 nan 0.000 0.476 152 G N -0.712 107.966 108.800 -0.203 0.000 2.550 152 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 152 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 152 G C -2.450 172.433 174.900 -0.028 0.000 1.402 152 G CA -0.552 44.502 45.100 -0.077 0.000 0.784 152 G HN -0.075 nan 8.290 nan 0.000 0.482 153 L N 0.825 122.113 121.223 0.108 0.000 2.287 153 L HA 0.557 4.897 4.340 -0.000 0.000 0.287 153 L C -0.254 176.782 176.870 0.277 0.000 1.022 153 L CA -0.903 54.025 54.840 0.146 0.000 0.814 153 L CB 1.210 43.328 42.059 0.098 0.000 1.217 153 L HN 0.484 nan 8.230 nan 0.000 0.420 154 F N 4.438 124.453 119.950 0.107 0.000 2.506 154 F HA 0.022 4.549 4.527 -0.000 0.000 0.387 154 F C 1.336 177.230 175.800 0.158 0.000 1.053 154 F CA 0.686 58.772 58.000 0.142 0.000 1.083 154 F CB 0.107 39.169 39.000 0.103 0.000 1.010 154 F HN 0.642 nan 8.300 nan 0.000 0.551 155 R N 3.760 124.294 120.500 0.057 0.000 2.064 155 R HA 0.467 4.807 4.340 -0.000 0.000 0.221 155 R C -0.356 175.811 176.300 -0.222 0.000 1.136 155 R CA 0.951 57.022 56.100 -0.048 0.000 0.980 155 R CB 0.121 30.462 30.300 0.070 0.000 0.876 155 R HN 0.673 nan 8.270 nan 0.000 0.437 156 A N -0.382 122.281 122.820 -0.261 0.000 2.594 156 A HA 0.637 4.957 4.320 -0.000 0.000 0.296 156 A C -1.554 176.073 177.584 0.072 0.000 1.061 156 A CA -0.441 51.457 52.037 -0.232 0.000 0.689 156 A CB 1.220 20.144 19.000 -0.128 0.000 1.280 156 A HN 0.309 nan 8.150 nan 0.000 0.406 157 A N 0.390 123.310 122.820 0.166 0.000 2.340 157 A HA 0.624 4.943 4.320 -0.000 0.000 0.268 157 A C -0.307 177.368 177.584 0.152 0.000 1.100 157 A CA -0.261 51.962 52.037 0.310 0.000 0.803 157 A CB 0.401 19.601 19.000 0.335 0.000 1.043 157 A HN 1.529 nan 8.150 nan 0.000 0.488 158 V N 2.159 122.157 119.914 0.139 0.000 2.275 158 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 158 V C -0.248 175.890 176.094 0.073 0.000 1.028 158 V CA -0.570 61.778 62.300 0.080 0.000 0.810 158 V CB -0.057 31.806 31.823 0.067 0.000 1.043 158 V HN 1.025 nan 8.190 nan 0.000 0.453 159 C N 1.533 120.870 119.300 0.062 0.000 2.379 159 C HA 0.767 5.227 4.460 -0.000 0.000 0.323 159 C C 0.516 175.528 174.990 0.036 0.000 1.262 159 C CA -0.621 58.430 59.018 0.055 0.000 1.581 159 C CB 0.479 28.259 27.740 0.066 0.000 2.221 159 C HN 0.664 nan 8.230 nan 0.000 0.497 160 T N 4.141 118.714 114.554 0.031 0.000 2.811 160 T HA 0.454 4.804 4.350 -0.000 0.000 0.309 160 T C 0.344 175.057 174.700 0.021 0.000 1.005 160 T CA -0.265 61.849 62.100 0.022 0.000 0.955 160 T CB -0.133 68.745 68.868 0.017 0.000 0.970 160 T HN 0.850 nan 8.240 nan 0.000 0.496 161 R N 2.090 122.602 120.500 0.020 0.000 3.322 161 R HA -0.190 4.150 4.340 -0.000 0.000 0.266 161 R C 1.142 177.456 176.300 0.024 0.000 1.072 161 R CA 0.409 56.520 56.100 0.019 0.000 0.715 161 R CB -2.250 28.059 30.300 0.015 0.000 1.199 161 R HN 1.175 nan 8.270 nan 0.000 0.421 162 G N -0.998 107.821 108.800 0.031 0.000 2.184 162 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 162 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 162 G C 0.005 174.932 174.900 0.046 0.000 0.975 162 G CA 0.228 45.352 45.100 0.039 0.000 0.642 162 G HN 0.754 nan 8.290 nan 0.000 0.536 163 V N 0.514 120.453 119.914 0.041 0.000 2.350 163 V HA 0.818 4.938 4.120 -0.000 0.000 0.285 163 V C 0.526 176.651 176.094 0.052 0.000 1.014 163 V CA 0.001 62.326 62.300 0.041 0.000 0.831 163 V CB 0.870 32.708 31.823 0.024 0.000 1.000 163 V HN 1.563 nan 8.190 nan 0.000 0.433 164 A N 5.917 128.781 122.820 0.074 0.000 2.491 164 A HA 0.434 4.754 4.320 -0.000 0.000 0.261 164 A C 0.804 178.428 177.584 0.066 0.000 1.101 164 A CA 0.089 52.180 52.037 0.089 0.000 0.772 164 A CB 0.215 19.292 19.000 0.129 0.000 1.043 164 A HN 0.975 nan 8.150 nan 0.000 0.501 165 K N 1.144 121.579 120.400 0.058 0.000 2.425 165 K HA 0.434 4.754 4.320 -0.000 0.000 0.201 165 K C 0.385 177.012 176.600 0.045 0.000 1.128 165 K CA 0.868 57.179 56.287 0.041 0.000 1.000 165 K CB 0.779 33.298 32.500 0.030 0.000 0.961 165 K HN 0.817 nan 8.250 nan 0.000 0.555 166 A N 0.741 123.601 122.820 0.066 0.000 2.568 166 A HA 0.677 4.997 4.320 -0.000 0.000 0.291 166 A C -1.502 176.160 177.584 0.129 0.000 1.159 166 A CA -0.676 51.407 52.037 0.077 0.000 0.679 166 A CB 1.345 20.383 19.000 0.063 0.000 1.285 166 A HN -0.057 nan 8.150 nan 0.000 0.428 167 V N -2.063 117.951 119.914 0.167 0.000 3.049 167 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 167 V C -1.330 174.930 176.094 0.275 0.000 1.148 167 V CA -0.817 61.656 62.300 0.289 0.000 0.990 167 V CB 2.041 34.063 31.823 0.333 0.000 1.039 167 V HN 0.802 nan 8.190 nan 0.000 0.430 168 D N 2.236 122.803 120.400 0.278 0.000 2.177 168 D HA 0.697 5.337 4.640 -0.000 0.000 0.247 168 D C -1.187 175.281 176.300 0.280 0.000 1.063 168 D CA 0.163 54.244 54.000 0.135 0.000 0.867 168 D CB 2.009 42.845 40.800 0.059 0.000 1.168 168 D HN 0.669 nan 8.370 nan 0.000 0.445 169 F N 0.378 120.390 119.950 0.103 0.000 2.631 169 F HA 0.520 5.047 4.527 -0.000 0.000 0.308 169 F C -1.452 174.371 175.800 0.038 0.000 1.097 169 F CA -1.234 56.828 58.000 0.103 0.000 0.952 169 F CB 0.524 39.603 39.000 0.131 0.000 1.307 169 F HN 0.075 nan 8.300 nan 0.000 0.450 170 I N 3.646 124.411 120.570 0.326 0.000 2.301 170 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 170 I C -2.344 173.912 176.117 0.232 0.000 1.046 170 I CA -1.898 59.493 61.300 0.151 0.000 1.282 170 I CB 0.838 38.865 38.000 0.046 0.000 1.409 170 I HN 0.334 nan 8.210 nan 0.000 0.484 171 P HA -0.044 nan 4.420 nan 0.000 0.268 171 P C 1.185 178.489 177.300 0.007 0.000 1.208 171 P CA -0.238 62.979 63.100 0.195 0.000 0.777 171 P CB 0.612 32.386 31.700 0.123 0.000 0.875 172 V N 0.469 120.370 119.914 -0.022 0.000 2.469 172 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 172 V C 1.694 177.704 176.094 -0.140 0.000 1.064 172 V CA 1.796 64.025 62.300 -0.118 0.000 1.066 172 V CB -1.552 30.224 31.823 -0.077 0.000 0.667 172 V HN 0.361 nan 8.190 nan 0.000 0.461 173 E N 1.422 121.576 120.200 -0.076 0.000 2.130 173 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 173 E C 2.057 178.587 176.600 -0.118 0.000 0.998 173 E CA 1.851 58.205 56.400 -0.076 0.000 0.806 173 E CB -0.760 28.917 29.700 -0.038 0.000 0.738 173 E HN 0.812 nan 8.360 nan 0.000 0.459 174 N N -0.434 118.183 118.700 -0.138 0.000 2.188 174 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 174 N C 1.215 176.555 175.510 -0.284 0.000 1.018 174 N CA 0.564 53.514 53.050 -0.167 0.000 0.858 174 N CB -0.019 38.383 38.487 -0.143 0.000 0.989 174 N HN 0.046 nan 8.380 nan 0.000 0.426 175 L N 1.493 122.452 121.223 -0.440 0.000 2.072 175 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 175 L C 2.010 178.611 176.870 -0.448 0.000 1.079 175 L CA 1.495 55.847 54.840 -0.814 0.000 0.752 175 L CB -0.501 40.847 42.059 -1.185 0.000 0.906 175 L HN 0.119 nan 8.230 nan 0.000 0.436 176 E N -1.175 118.871 120.200 -0.256 0.000 2.204 176 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 176 E C 1.927 178.469 176.600 -0.097 0.000 0.989 176 E CA 1.400 57.728 56.400 -0.120 0.000 0.824 176 E CB -0.115 29.539 29.700 -0.076 0.000 0.756 176 E HN 0.442 nan 8.360 nan 0.000 0.477 177 T N 0.163 114.646 114.554 -0.119 0.000 2.896 177 T HA -0.064 4.285 4.350 -0.000 0.000 0.263 177 T C 1.942 176.590 174.700 -0.087 0.000 1.050 177 T CA 1.160 63.211 62.100 -0.082 0.000 1.140 177 T CB -0.147 68.675 68.868 -0.076 0.000 0.877 177 T HN 0.108 nan 8.240 nan 0.000 0.457 178 T N 2.140 116.606 114.554 -0.147 0.000 3.007 178 T HA 0.175 4.525 4.350 -0.000 0.000 0.270 178 T C 0.927 175.462 174.700 -0.275 0.000 1.107 178 T CA 0.692 62.695 62.100 -0.161 0.000 1.118 178 T CB -0.194 68.574 68.868 -0.166 0.000 0.889 178 T HN 0.308 nan 8.240 nan 0.000 0.506 179 M N 0.000 119.462 119.600 -0.230 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 179 M CB 0.000 32.602 32.600 0.004 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411