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 2vl2_1_C DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGcSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE cSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.530 177.584 -0.090 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.057 0.000 0.831 2 P HA 0.331 nan 4.420 nan 0.000 0.270 2 P C -0.081 177.144 177.300 -0.125 0.000 1.223 2 P CA -0.098 62.934 63.100 -0.115 0.000 0.785 2 P CB 0.556 32.202 31.700 -0.091 0.000 0.923 3 I N 1.265 121.734 120.570 -0.168 0.000 2.638 3 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 3 I C 0.558 176.605 176.117 -0.116 0.000 1.088 3 I CA 0.005 61.209 61.300 -0.161 0.000 1.397 3 I CB 0.274 38.137 38.000 -0.228 0.000 1.414 3 I HN 0.474 nan 8.210 nan 0.000 0.566 4 K N 5.022 125.371 120.400 -0.086 0.000 2.533 4 K HA 0.448 4.768 4.320 -0.000 0.000 0.272 4 K C -1.362 175.212 176.600 -0.044 0.000 0.985 4 K CA -0.990 55.262 56.287 -0.058 0.000 0.876 4 K CB 1.319 33.791 32.500 -0.048 0.000 1.452 4 K HN 0.267 nan 8.250 nan 0.000 0.439 5 V N 1.566 121.463 119.914 -0.029 0.000 2.752 5 V HA 0.069 4.189 4.120 -0.000 0.000 0.306 5 V C 1.492 177.572 176.094 -0.022 0.000 1.099 5 V CA 2.326 64.614 62.300 -0.020 0.000 1.240 5 V CB 0.044 31.861 31.823 -0.010 0.000 0.887 5 V HN 1.140 nan 8.190 nan 0.000 0.499 6 G N 3.708 112.496 108.800 -0.021 0.000 2.279 6 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.223 6 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.223 6 G C -0.020 174.866 174.900 -0.024 0.000 1.015 6 G CA 0.060 45.149 45.100 -0.019 0.000 0.621 6 G HN 0.684 nan 8.290 nan 0.000 0.506 7 D N 1.569 121.949 120.400 -0.034 0.000 2.382 7 D HA 0.559 5.199 4.640 -0.000 0.000 0.240 7 D C 0.839 177.118 176.300 -0.035 0.000 1.146 7 D CA 0.853 54.829 54.000 -0.040 0.000 0.897 7 D CB 1.117 41.882 40.800 -0.059 0.000 1.197 7 D HN 0.783 nan 8.370 nan 0.000 0.432 8 A N 1.744 124.547 122.820 -0.029 0.000 2.354 8 A HA 0.334 4.654 4.320 -0.000 0.000 0.269 8 A C 0.106 177.681 177.584 -0.016 0.000 1.109 8 A CA -0.506 51.521 52.037 -0.018 0.000 0.800 8 A CB 0.113 19.108 19.000 -0.008 0.000 1.045 8 A HN 0.461 nan 8.150 nan 0.000 0.489 9 I N 4.178 124.747 120.570 -0.001 0.000 2.598 9 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 9 I C -1.483 174.674 176.117 0.067 0.000 1.140 9 I CA -0.910 60.416 61.300 0.044 0.000 1.420 9 I CB 0.418 38.434 38.000 0.027 0.000 1.387 9 I HN 0.480 nan 8.210 nan 0.000 0.553 10 P HA 0.064 nan 4.420 nan 0.000 0.269 10 P C -0.690 176.662 177.300 0.088 0.000 1.209 10 P CA -0.499 62.627 63.100 0.044 0.000 0.776 10 P CB 0.599 32.289 31.700 -0.017 0.000 0.876 11 A N 3.117 125.966 122.820 0.048 0.000 3.051 11 A HA 0.256 4.576 4.320 -0.000 0.000 0.257 11 A C 0.400 178.005 177.584 0.033 0.000 1.785 11 A CA -0.300 51.761 52.037 0.041 0.000 1.420 11 A CB -1.191 17.820 19.000 0.019 0.000 1.063 11 A HN 0.361 nan 8.150 nan 0.000 0.630 12 V N 0.924 120.880 119.914 0.070 0.000 2.546 12 V HA 0.135 4.255 4.120 -0.000 0.000 0.284 12 V C 0.601 176.678 176.094 -0.027 0.000 1.050 12 V CA -0.465 61.866 62.300 0.051 0.000 0.981 12 V CB 1.483 33.398 31.823 0.153 0.000 0.990 12 V HN 0.791 nan 8.190 nan 0.000 0.474 13 E N 3.610 123.755 120.200 -0.092 0.000 2.167 13 E HA 0.512 4.862 4.350 -0.000 0.000 0.284 13 E C -0.590 175.757 176.600 -0.423 0.000 1.016 13 E CA -0.430 55.830 56.400 -0.233 0.000 0.817 13 E CB 1.379 30.945 29.700 -0.223 0.000 1.080 13 E HN 0.618 nan 8.360 nan 0.000 0.397 14 V N 1.165 120.772 119.914 -0.512 0.000 3.182 14 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 14 V C -0.823 174.746 176.094 -0.875 0.000 1.221 14 V CA -0.892 61.053 62.300 -0.592 0.000 1.060 14 V CB 1.145 32.821 31.823 -0.244 0.000 1.164 14 V HN 0.516 nan 8.190 nan 0.000 0.466 15 F N -0.485 119.430 119.950 -0.059 0.000 2.577 15 F HA 0.779 5.306 4.527 0.000 0.000 0.318 15 F C -0.053 175.701 175.800 -0.077 0.000 1.065 15 F CA -0.531 57.426 58.000 -0.073 0.000 0.929 15 F CB 1.975 40.921 39.000 -0.090 0.000 1.237 15 F HN 0.735 nan 8.300 nan 0.000 0.468 16 E N 0.406 120.668 120.200 0.104 0.000 2.265 16 E HA 0.482 4.832 4.350 -0.000 0.000 0.262 16 E C 0.484 177.097 176.600 0.021 0.000 0.889 16 E CA 0.166 56.584 56.400 0.030 0.000 0.789 16 E CB 1.385 31.075 29.700 -0.017 0.000 1.221 16 E HN 0.826 nan 8.360 nan 0.000 0.414 17 G N 4.420 113.230 108.800 0.016 0.000 2.708 17 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.229 17 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.229 17 G C -0.047 174.838 174.900 -0.026 0.000 1.236 17 G CA 0.732 45.842 45.100 0.017 0.000 0.749 17 G HN 0.633 nan 8.290 nan 0.000 0.515 18 E N -0.138 120.010 120.200 -0.088 0.000 2.412 18 E HA 0.540 4.890 4.350 -0.000 0.000 0.279 18 E C -2.697 173.725 176.600 -0.297 0.000 0.984 18 E CA -1.686 54.554 56.400 -0.266 0.000 0.788 18 E CB 1.827 31.450 29.700 -0.128 0.000 1.277 18 E HN 0.037 nan 8.360 nan 0.000 0.455 19 P HA -0.096 nan 4.420 nan 0.000 0.219 19 P C 1.070 178.164 177.300 -0.344 0.000 1.146 19 P CA 1.770 64.514 63.100 -0.593 0.000 0.808 19 P CB 0.045 31.382 31.700 -0.606 0.000 0.779 20 G N -1.865 106.847 108.800 -0.147 0.000 3.141 20 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.218 20 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.218 20 G C 0.312 175.252 174.900 0.067 0.000 1.170 20 G CA -0.060 45.032 45.100 -0.015 0.000 0.769 20 G HN 0.199 nan 8.290 nan 0.000 0.546 21 N N 1.464 120.222 118.700 0.096 0.000 2.546 21 N HA 0.310 5.050 4.740 -0.000 0.000 0.238 21 N C -0.463 175.133 175.510 0.143 0.000 0.984 21 N CA -0.079 53.026 53.050 0.092 0.000 0.935 21 N CB 1.376 39.888 38.487 0.042 0.000 1.122 21 N HN 0.232 nan 8.380 nan 0.000 0.510 22 K N 0.497 120.947 120.400 0.082 0.000 2.110 22 K HA 0.647 4.967 4.320 -0.000 0.000 0.263 22 K C -0.517 176.021 176.600 -0.103 0.000 0.975 22 K CA -0.755 55.506 56.287 -0.042 0.000 0.895 22 K CB 1.890 34.365 32.500 -0.041 0.000 1.060 22 K HN 0.032 nan 8.250 nan 0.000 0.448 23 V N 2.063 121.863 119.914 -0.191 0.000 2.709 23 V HA 0.206 4.326 4.120 -0.000 0.000 0.308 23 V C -0.788 175.207 176.094 -0.165 0.000 1.062 23 V CA -1.050 61.159 62.300 -0.152 0.000 0.901 23 V CB 1.930 33.665 31.823 -0.146 0.000 1.003 23 V HN 0.764 nan 8.190 nan 0.000 0.425 24 N N 3.776 122.410 118.700 -0.110 0.000 2.422 24 N HA 0.344 5.084 4.740 -0.000 0.000 0.266 24 N C 0.865 176.354 175.510 -0.036 0.000 1.007 24 N CA -0.347 52.658 53.050 -0.076 0.000 0.941 24 N CB 1.798 40.256 38.487 -0.048 0.000 1.115 24 N HN 0.689 nan 8.380 nan 0.000 0.492 25 L N 2.803 124.025 121.223 -0.002 0.000 2.127 25 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 25 L C 2.231 179.211 176.870 0.183 0.000 1.089 25 L CA 1.388 56.282 54.840 0.091 0.000 0.757 25 L CB -0.261 41.857 42.059 0.100 0.000 0.899 25 L HN 0.625 nan 8.230 nan 0.000 0.434 26 A N -0.061 122.826 122.820 0.112 0.000 1.873 26 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 26 A C 2.097 179.734 177.584 0.087 0.000 1.186 26 A CA 1.531 53.635 52.037 0.111 0.000 0.616 26 A CB -0.388 18.649 19.000 0.063 0.000 0.823 26 A HN 0.438 nan 8.150 nan 0.000 0.442 27 E N -0.668 119.551 120.200 0.032 0.000 2.153 27 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 27 E C 1.849 178.428 176.600 -0.035 0.000 0.988 27 E CA 1.028 57.427 56.400 -0.002 0.000 0.811 27 E CB -0.228 29.457 29.700 -0.026 0.000 0.746 27 E HN 0.487 nan 8.360 nan 0.000 0.466 28 L N -0.281 120.898 121.223 -0.073 0.000 2.083 28 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 28 L C 1.350 177.985 176.870 -0.391 0.000 1.083 28 L CA 1.705 56.381 54.840 -0.273 0.000 0.752 28 L CB -0.063 41.747 42.059 -0.415 0.000 0.899 28 L HN 0.031 nan 8.230 nan 0.000 0.433 29 F N -0.846 119.090 119.950 -0.023 0.000 2.695 29 F HA 0.246 4.773 4.527 -0.000 0.000 0.303 29 F C 1.109 176.905 175.800 -0.005 0.000 1.091 29 F CA -0.383 57.610 58.000 -0.012 0.000 1.300 29 F CB -0.226 38.772 39.000 -0.004 0.000 1.071 29 F HN -0.136 nan 8.300 nan 0.000 0.578 30 K N 0.693 121.159 120.400 0.110 0.000 2.451 30 K HA 0.266 4.586 4.320 -0.000 0.000 0.280 30 K C 1.259 177.887 176.600 0.046 0.000 1.020 30 K CA 0.922 57.251 56.287 0.071 0.000 1.008 30 K CB 0.222 32.745 32.500 0.039 0.000 0.917 30 K HN 0.390 nan 8.250 nan 0.000 0.478 31 G N 3.083 111.911 108.800 0.047 0.000 2.168 31 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 31 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 31 G C -0.272 174.650 174.900 0.037 0.000 0.997 31 G CA 0.678 45.798 45.100 0.033 0.000 0.708 31 G HN 0.597 nan 8.290 nan 0.000 0.520 32 K N -0.715 119.721 120.400 0.061 0.000 2.443 32 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 32 K C -0.398 176.264 176.600 0.103 0.000 0.972 32 K CA -0.968 55.358 56.287 0.065 0.000 0.833 32 K CB 1.901 34.430 32.500 0.049 0.000 1.317 32 K HN 0.056 nan 8.250 nan 0.000 0.441 33 K N 0.930 121.385 120.400 0.092 0.000 2.183 33 K HA 0.458 4.778 4.320 -0.000 0.000 0.274 33 K C -0.698 176.002 176.600 0.166 0.000 1.009 33 K CA -0.347 56.008 56.287 0.113 0.000 0.888 33 K CB 1.263 33.809 32.500 0.076 0.000 1.078 33 K HN 0.802 nan 8.250 nan 0.000 0.459 34 G N 1.410 110.362 108.800 0.255 0.000 2.694 34 G HA2 0.532 4.492 3.960 -0.000 0.000 0.290 34 G HA3 0.532 4.492 3.960 -0.000 0.000 0.290 34 G C -1.660 173.420 174.900 0.300 0.000 1.386 34 G CA -0.533 44.798 45.100 0.385 0.000 0.872 34 G HN 0.414 nan 8.290 nan 0.000 0.475 35 V N 0.556 120.667 119.914 0.327 0.000 2.540 35 V HA 0.601 4.721 4.120 -0.000 0.000 0.302 35 V C -0.882 175.351 176.094 0.231 0.000 1.035 35 V CA -0.708 61.726 62.300 0.222 0.000 0.873 35 V CB 1.525 33.484 31.823 0.227 0.000 0.992 35 V HN 0.688 nan 8.190 nan 0.000 0.428 36 L N 7.115 128.389 121.223 0.084 0.000 2.349 36 L HA 0.791 5.131 4.340 -0.000 0.000 0.278 36 L C -0.830 175.977 176.870 -0.105 0.000 0.996 36 L CA -0.126 54.715 54.840 0.002 0.000 0.825 36 L CB 1.247 43.256 42.059 -0.085 0.000 1.243 36 L HN 0.588 nan 8.230 nan 0.000 0.412 37 F N 2.545 122.154 119.950 -0.568 0.000 2.579 37 F HA 1.014 5.541 4.527 -0.000 0.000 0.324 37 F C 0.037 175.189 175.800 -1.080 0.000 1.058 37 F CA -0.886 56.560 58.000 -0.923 0.000 0.944 37 F CB 1.493 39.950 39.000 -0.906 0.000 1.245 37 F HN 0.603 nan 8.300 nan 0.000 0.477 38 G N 0.648 108.625 108.800 -1.372 0.000 2.482 38 G HA2 0.670 4.630 3.960 -0.000 0.000 0.317 38 G HA3 0.670 4.630 3.960 -0.000 0.000 0.317 38 G C -1.593 173.090 174.900 -0.363 0.000 1.241 38 G CA -0.736 43.843 45.100 -0.869 0.000 0.967 38 G HN 1.369 nan 8.290 nan 0.000 0.482 39 V N -0.447 119.313 119.914 -0.257 0.000 3.040 39 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 39 V C -2.283 173.708 176.094 -0.172 0.000 1.115 39 V CA -2.258 59.913 62.300 -0.214 0.000 0.998 39 V CB 2.133 33.708 31.823 -0.414 0.000 1.042 39 V HN 0.420 nan 8.190 nan 0.000 0.433 40 P HA 0.195 nan 4.420 nan 0.000 0.218 40 P C 0.618 177.663 177.300 -0.426 0.000 1.148 40 P CA 1.924 64.863 63.100 -0.269 0.000 0.822 40 P CB 0.022 31.611 31.700 -0.184 0.000 0.784 41 G N -2.538 106.082 108.800 -0.300 0.000 2.489 41 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 41 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 41 G C -1.531 173.048 174.900 -0.536 0.000 1.487 41 G CA -0.211 44.674 45.100 -0.358 0.000 0.795 41 G HN 0.112 nan 8.290 nan 0.000 0.513 42 A N -0.103 122.225 122.820 -0.821 0.000 2.511 42 A HA 0.584 4.904 4.320 -0.000 0.000 0.242 42 A C 0.764 177.759 177.584 -0.982 0.000 1.069 42 A CA 0.966 51.936 52.037 -1.778 0.000 0.763 42 A CB -0.582 17.784 19.000 -1.057 0.000 1.001 42 A HN 1.765 nan 8.150 nan 0.000 0.498 43 F N -0.646 118.604 119.950 -1.168 0.000 2.748 43 F HA -0.230 4.297 4.527 0.000 0.000 0.370 43 F C 1.373 177.114 175.800 -0.099 0.000 0.620 43 F CA 1.373 59.216 58.000 -0.261 0.000 1.233 43 F CB -2.478 36.442 39.000 -0.134 0.000 1.708 43 F HN 0.848 nan 8.300 nan 0.000 0.298 44 T N 0.499 115.066 114.554 0.021 0.000 2.832 44 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 44 T C -1.627 173.106 174.700 0.055 0.000 0.968 44 T CA -1.382 60.800 62.100 0.136 0.000 1.107 44 T CB 1.856 70.874 68.868 0.249 0.000 0.916 44 T HN 0.047 nan 8.240 nan 0.000 0.517 45 P HA 0.554 nan 4.420 nan 0.000 0.274 45 P C 0.189 177.554 177.300 0.108 0.000 1.237 45 P CA 0.006 63.148 63.100 0.071 0.000 0.793 45 P CB 0.757 32.506 31.700 0.083 0.000 0.977 46 G N 0.594 109.453 108.800 0.098 0.000 3.101 46 G HA2 0.040 4.000 3.960 -0.000 0.000 0.672 46 G HA3 0.040 4.000 3.960 -0.000 0.000 0.672 46 G C -0.480 174.509 174.900 0.147 0.000 1.331 46 G CA -0.653 44.522 45.100 0.124 0.000 0.925 46 G HN 0.656 nan 8.290 nan 0.000 0.596 47 c N 1.868 120.531 118.600 0.105 0.000 2.619 47 c HA -0.160 4.410 4.570 -0.000 0.000 0.243 47 c C 2.306 176.466 174.090 0.116 0.000 1.189 47 c CA 0.727 57.112 56.329 0.093 0.000 2.652 47 c CB -2.510 40.054 42.510 0.089 0.000 1.614 47 c HN 1.268 nan 8.230 nan 0.000 0.386 48 S N 0.731 116.483 115.700 0.087 0.000 2.400 48 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 48 S C 2.002 176.633 174.600 0.052 0.000 1.025 48 S CA 1.723 59.977 58.200 0.090 0.000 0.993 48 S CB -0.022 63.211 63.200 0.054 0.000 0.808 48 S HN 0.855 nan 8.310 nan 0.000 0.478 49 K N 0.633 121.027 120.400 -0.011 0.000 2.152 49 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 49 K C 1.667 178.147 176.600 -0.199 0.000 1.048 49 K CA 1.583 57.802 56.287 -0.112 0.000 0.933 49 K CB -0.285 32.149 32.500 -0.109 0.000 0.721 49 K HN 0.518 nan 8.250 nan 0.000 0.447 50 T N -2.062 112.451 114.554 -0.067 0.000 3.176 50 T HA 0.127 4.477 4.350 -0.000 0.000 0.263 50 T C 0.276 175.045 174.700 0.115 0.000 1.021 50 T CA -0.492 61.587 62.100 -0.036 0.000 0.905 50 T CB 0.003 68.881 68.868 0.017 0.000 1.057 50 T HN 0.070 nan 8.240 nan 0.000 0.558 51 H N 0.100 119.221 119.070 0.086 0.000 3.065 51 H HA 0.488 5.044 4.556 -0.000 0.000 0.279 51 H C 0.972 176.417 175.328 0.195 0.000 1.594 51 H CA -1.065 55.111 56.048 0.213 0.000 1.547 51 H CB 1.617 31.491 29.762 0.188 0.000 1.771 51 H HN 0.081 nan 8.280 nan 0.000 0.871 52 L N 1.898 123.451 121.223 0.549 0.000 2.012 52 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 52 L C -1.110 175.716 176.870 -0.073 0.000 1.073 52 L CA 1.754 56.643 54.840 0.081 0.000 0.748 52 L CB -1.531 40.155 42.059 -0.622 0.000 0.891 52 L HN 0.452 nan 8.230 nan 0.000 0.431 53 P HA -0.117 nan 4.420 nan 0.000 0.215 53 P C 1.646 178.930 177.300 -0.027 0.000 1.153 53 P CA 1.866 64.937 63.100 -0.047 0.000 0.853 53 P CB -0.433 31.285 31.700 0.031 0.000 0.788 54 G N -1.208 107.563 108.800 -0.047 0.000 2.433 54 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 54 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 54 G C 1.270 176.026 174.900 -0.240 0.000 1.186 54 G CA 0.471 45.472 45.100 -0.166 0.000 0.779 54 G HN 0.159 nan 8.290 nan 0.000 0.543 55 F N 0.434 120.243 119.950 -0.234 0.000 2.216 55 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 55 F C 2.852 178.587 175.800 -0.109 0.000 1.085 55 F CA 0.689 58.546 58.000 -0.238 0.000 1.326 55 F CB -0.327 38.430 39.000 -0.405 0.000 1.027 55 F HN -0.025 nan 8.300 nan 0.000 0.497 56 V N -0.284 119.672 119.914 0.069 0.000 2.343 56 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 56 V C 2.503 178.597 176.094 -0.000 0.000 1.051 56 V CA 1.993 64.308 62.300 0.026 0.000 1.036 56 V CB -0.436 31.386 31.823 -0.002 0.000 0.654 56 V HN 0.285 nan 8.190 nan 0.000 0.451 57 E N -0.097 120.087 120.200 -0.027 0.000 2.110 57 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 57 E C 2.043 178.612 176.600 -0.051 0.000 0.988 57 E CA 1.071 57.448 56.400 -0.038 0.000 0.804 57 E CB -0.029 29.641 29.700 -0.050 0.000 0.745 57 E HN 0.519 nan 8.360 nan 0.000 0.458 58 Q N -0.608 119.143 119.800 -0.083 0.000 2.403 58 Q HA 0.155 4.495 4.340 -0.000 0.000 0.203 58 Q C 1.613 177.593 176.000 -0.033 0.000 0.932 58 Q CA 0.490 56.240 55.803 -0.088 0.000 0.945 58 Q CB 0.454 29.083 28.738 -0.181 0.000 1.045 58 Q HN 0.253 nan 8.270 nan 0.000 0.511 59 A N 1.229 124.049 122.820 -0.000 0.000 1.873 59 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 59 A C 1.939 179.532 177.584 0.016 0.000 1.193 59 A CA 1.893 53.947 52.037 0.028 0.000 0.629 59 A CB -0.271 18.747 19.000 0.029 0.000 0.826 59 A HN 0.306 nan 8.150 nan 0.000 0.447 60 E N -0.168 120.034 120.200 0.003 0.000 2.106 60 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 60 E C 2.214 178.813 176.600 -0.002 0.000 0.984 60 E CA 1.149 57.549 56.400 0.001 0.000 0.806 60 E CB -0.414 29.284 29.700 -0.004 0.000 0.750 60 E HN 0.600 nan 8.360 nan 0.000 0.458 61 A N 0.719 123.533 122.820 -0.010 0.000 1.933 61 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 61 A C 2.153 179.734 177.584 -0.005 0.000 1.175 61 A CA 1.118 53.146 52.037 -0.015 0.000 0.628 61 A CB -0.629 18.352 19.000 -0.031 0.000 0.814 61 A HN 0.183 nan 8.150 nan 0.000 0.444 62 L N -0.880 120.345 121.223 0.004 0.000 2.056 62 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 62 L C 2.531 179.419 176.870 0.030 0.000 1.078 62 L CA 1.636 56.491 54.840 0.026 0.000 0.749 62 L CB -0.396 41.698 42.059 0.058 0.000 0.901 62 L HN 0.330 nan 8.230 nan 0.000 0.433 63 K N 0.095 120.510 120.400 0.025 0.000 2.148 63 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 63 K C 2.139 178.748 176.600 0.015 0.000 1.050 63 K CA 1.136 57.435 56.287 0.021 0.000 0.942 63 K CB -0.215 32.294 32.500 0.014 0.000 0.724 63 K HN 0.269 nan 8.250 nan 0.000 0.446 64 A N 1.419 124.245 122.820 0.010 0.000 2.070 64 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 64 A C 1.595 179.184 177.584 0.009 0.000 1.159 64 A CA 1.314 53.355 52.037 0.006 0.000 0.656 64 A CB -0.030 18.971 19.000 0.001 0.000 0.800 64 A HN 0.030 nan 8.150 nan 0.000 0.453 65 K N -1.369 119.039 120.400 0.013 0.000 2.404 65 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 65 K C 1.096 177.709 176.600 0.022 0.000 1.023 65 K CA 0.708 57.005 56.287 0.016 0.000 1.094 65 K CB 0.082 32.593 32.500 0.018 0.000 0.841 65 K HN 0.739 nan 8.250 nan 0.000 0.523 66 G N 0.685 109.498 108.800 0.023 0.000 2.176 66 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 66 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 66 G C 0.086 175.008 174.900 0.036 0.000 0.986 66 G CA -0.005 45.110 45.100 0.025 0.000 0.643 66 G HN 0.089 nan 8.290 nan 0.000 0.522 67 V N 1.748 121.688 119.914 0.044 0.000 2.421 67 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 67 V C 1.469 177.592 176.094 0.047 0.000 1.031 67 V CA 1.048 63.386 62.300 0.063 0.000 1.032 67 V CB 1.208 33.079 31.823 0.081 0.000 1.009 67 V HN 0.527 nan 8.190 nan 0.000 0.477 68 Q N 3.360 123.185 119.800 0.042 0.000 2.339 68 Q HA 0.184 4.524 4.340 -0.000 0.000 0.205 68 Q C 0.373 176.363 176.000 -0.017 0.000 0.925 68 Q CA 0.504 56.312 55.803 0.009 0.000 0.898 68 Q CB 1.268 30.006 28.738 0.000 0.000 1.013 68 Q HN 0.595 nan 8.270 nan 0.000 0.504 69 V N 0.498 120.404 119.914 -0.013 0.000 2.709 69 V HA 0.458 4.578 4.120 -0.000 0.000 0.308 69 V C -1.452 174.658 176.094 0.027 0.000 1.062 69 V CA -0.730 61.525 62.300 -0.075 0.000 0.901 69 V CB 2.154 33.800 31.823 -0.295 0.000 1.003 69 V HN -0.184 nan 8.190 nan 0.000 0.425 70 V N 6.388 126.313 119.914 0.017 0.000 2.443 70 V HA 0.894 5.014 4.120 -0.000 0.000 0.293 70 V C 0.158 176.256 176.094 0.006 0.000 1.021 70 V CA 0.056 62.408 62.300 0.087 0.000 0.848 70 V CB 1.307 33.212 31.823 0.137 0.000 0.998 70 V HN 1.201 nan 8.190 nan 0.000 0.424 71 A N 3.559 126.365 122.820 -0.024 0.000 2.401 71 A HA 0.815 5.135 4.320 -0.000 0.000 0.310 71 A C -0.738 176.530 177.584 -0.526 0.000 1.075 71 A CA -0.517 51.408 52.037 -0.186 0.000 0.746 71 A CB 1.797 20.722 19.000 -0.125 0.000 1.277 71 A HN 0.973 nan 8.150 nan 0.000 0.425 72 C N 3.174 122.050 119.300 -0.706 0.000 2.379 72 C HA 0.800 5.260 4.460 -0.000 0.000 0.323 72 C C -1.066 173.535 174.990 -0.647 0.000 1.262 72 C CA -0.565 57.695 59.018 -1.263 0.000 1.581 72 C CB 0.132 27.133 27.740 -1.232 0.000 2.221 72 C HN 0.931 nan 8.230 nan 0.000 0.497 73 L N 5.896 126.744 121.223 -0.625 0.000 2.346 73 L HA 0.863 5.203 4.340 -0.000 0.000 0.276 73 L C -0.032 176.696 176.870 -0.236 0.000 1.006 73 L CA 0.676 55.312 54.840 -0.340 0.000 0.817 73 L CB 2.042 43.902 42.059 -0.331 0.000 1.272 73 L HN 0.967 nan 8.230 nan 0.000 0.421 74 S N 2.541 118.164 115.700 -0.128 0.000 2.550 74 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 74 S C -1.020 173.539 174.600 -0.068 0.000 1.145 74 S CA -0.866 57.266 58.200 -0.113 0.000 0.852 74 S CB 1.421 64.522 63.200 -0.165 0.000 1.119 74 S HN 0.307 nan 8.310 nan 0.000 0.465 75 V N 3.002 122.870 119.914 -0.077 0.000 2.287 75 V HA 0.372 4.492 4.120 -0.000 0.000 0.246 75 V C -0.221 175.841 176.094 -0.054 0.000 1.165 75 V CA 0.112 62.386 62.300 -0.043 0.000 1.088 75 V CB -1.500 30.297 31.823 -0.044 0.000 1.242 75 V HN 0.846 nan 8.190 nan 0.000 0.497 76 N N 1.784 120.474 118.700 -0.018 0.000 2.708 76 N HA 0.427 5.167 4.740 -0.000 0.000 0.257 76 N C -1.225 174.304 175.510 0.032 0.000 1.373 76 N CA -0.986 52.064 53.050 -0.000 0.000 0.843 76 N CB 1.735 40.211 38.487 -0.019 0.000 1.503 76 N HN 0.652 nan 8.380 nan 0.000 0.504 77 D N -0.432 119.994 120.400 0.043 0.000 2.344 77 D HA 0.382 5.022 4.640 -0.000 0.000 0.244 77 D C 0.528 176.834 176.300 0.009 0.000 1.134 77 D CA -0.699 53.312 54.000 0.017 0.000 0.930 77 D CB 0.885 41.723 40.800 0.063 0.000 1.175 77 D HN 0.533 nan 8.370 nan 0.000 0.437 78 A N 0.852 123.603 122.820 -0.114 0.000 2.119 78 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 78 A C 1.591 179.126 177.584 -0.082 0.000 1.153 78 A CA 0.458 52.433 52.037 -0.104 0.000 0.692 78 A CB -0.894 18.010 19.000 -0.161 0.000 0.799 78 A HN 0.575 nan 8.150 nan 0.000 0.458 79 F N -0.200 119.777 119.950 0.045 0.000 2.102 79 F HA -0.148 4.379 4.527 0.000 0.000 0.298 79 F C 2.451 178.319 175.800 0.114 0.000 1.105 79 F CA 1.514 59.551 58.000 0.063 0.000 1.239 79 F CB -0.928 38.097 39.000 0.041 0.000 0.991 79 F HN 0.039 nan 8.300 nan 0.000 0.474 80 V N 0.007 120.108 119.914 0.313 0.000 2.307 80 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 80 V C 2.560 178.833 176.094 0.298 0.000 1.045 80 V CA 2.343 64.824 62.300 0.301 0.000 1.024 80 V CB -1.398 30.564 31.823 0.232 0.000 0.651 80 V HN 0.560 nan 8.190 nan 0.000 0.449 81 T N -1.326 113.358 114.554 0.217 0.000 2.821 81 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 81 T C 1.977 176.826 174.700 0.247 0.000 1.046 81 T CA 1.506 63.767 62.100 0.268 0.000 1.139 81 T CB -0.795 68.188 68.868 0.191 0.000 0.871 81 T HN 0.464 nan 8.240 nan 0.000 0.454 82 G N 1.346 110.257 108.800 0.184 0.000 2.421 82 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 82 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 82 G C 1.709 176.716 174.900 0.179 0.000 1.171 82 G CA 0.605 45.794 45.100 0.147 0.000 0.775 82 G HN 0.449 nan 8.290 nan 0.000 0.543 83 E N -0.258 120.096 120.200 0.256 0.000 2.072 83 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 83 E C 2.024 178.829 176.600 0.343 0.000 0.985 83 E CA 0.646 57.224 56.400 0.296 0.000 0.801 83 E CB -0.381 29.533 29.700 0.358 0.000 0.750 83 E HN 0.594 nan 8.360 nan 0.000 0.452 84 W N 1.928 123.255 121.300 0.045 0.000 2.317 84 W HA -0.152 4.508 4.660 0.000 0.000 0.318 84 W C 2.327 178.814 176.519 -0.053 0.000 1.227 84 W CA 2.405 59.541 57.345 -0.348 0.000 1.269 84 W CB -0.965 28.126 29.460 -0.615 0.000 1.155 84 W HN 0.089 nan 8.180 nan 0.000 0.484 85 G N 0.094 108.858 108.800 -0.061 0.000 2.440 85 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 85 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 85 G C 1.662 176.524 174.900 -0.063 0.000 1.154 85 G CA 1.142 46.134 45.100 -0.179 0.000 0.767 85 G HN 0.314 nan 8.290 nan 0.000 0.552 86 R N 0.405 120.916 120.500 0.018 0.000 2.115 86 R HA 0.086 4.426 4.340 -0.000 0.000 0.230 86 R C 2.988 179.298 176.300 0.017 0.000 1.111 86 R CA 0.963 57.080 56.100 0.030 0.000 0.976 86 R CB -0.293 30.045 30.300 0.065 0.000 0.870 86 R HN 0.353 nan 8.270 nan 0.000 0.445 87 A N 0.515 123.354 122.820 0.031 0.000 1.972 87 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 87 A C 1.309 178.761 177.584 -0.220 0.000 1.169 87 A CA 1.198 53.211 52.037 -0.039 0.000 0.635 87 A CB -0.356 18.682 19.000 0.065 0.000 0.810 87 A HN 0.339 nan 8.150 nan 0.000 0.446 88 H N -0.788 118.216 119.070 -0.110 0.000 2.520 88 H HA 0.147 4.702 4.556 -0.000 0.000 0.284 88 H C -0.325 174.942 175.328 -0.102 0.000 1.037 88 H CA 0.236 56.204 56.048 -0.133 0.000 1.168 88 H CB 0.164 29.765 29.762 -0.269 0.000 1.497 88 H HN 0.436 nan 8.280 nan 0.000 0.547 89 K N 0.352 120.752 120.400 -0.001 0.000 3.148 89 K HA -0.184 4.136 4.320 -0.000 0.000 0.267 89 K C 0.870 177.462 176.600 -0.013 0.000 0.996 89 K CA 0.474 56.758 56.287 -0.006 0.000 0.737 89 K CB -1.355 31.143 32.500 -0.004 0.000 1.308 89 K HN 0.401 nan 8.250 nan 0.000 0.470 90 A N 0.424 123.224 122.820 -0.035 0.000 2.169 90 A HA -0.019 4.301 4.320 -0.000 0.000 0.212 90 A C 0.363 177.924 177.584 -0.039 0.000 1.153 90 A CA 0.323 52.328 52.037 -0.053 0.000 0.756 90 A CB 0.003 18.931 19.000 -0.119 0.000 0.813 90 A HN 0.482 nan 8.150 nan 0.000 0.471 91 E N -0.291 119.891 120.200 -0.029 0.000 2.868 91 E HA 0.298 4.648 4.350 -0.000 0.000 0.246 91 E C 1.213 177.802 176.600 -0.020 0.000 0.962 91 E CA 1.092 57.479 56.400 -0.023 0.000 0.955 91 E CB -0.445 29.248 29.700 -0.013 0.000 0.903 91 E HN 0.660 nan 8.360 nan 0.000 0.524 92 G N 2.863 111.648 108.800 -0.024 0.000 2.179 92 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.260 92 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.260 92 G C 0.883 175.774 174.900 -0.016 0.000 0.977 92 G CA 0.788 45.876 45.100 -0.020 0.000 0.641 92 G HN 0.512 nan 8.290 nan 0.000 0.533 93 K N -1.351 119.040 120.400 -0.014 0.000 2.362 93 K HA 0.490 4.810 4.320 -0.000 0.000 0.203 93 K C 0.302 176.908 176.600 0.010 0.000 1.198 93 K CA 0.870 57.157 56.287 0.001 0.000 0.908 93 K CB 1.222 33.724 32.500 0.004 0.000 1.236 93 K HN 0.232 nan 8.250 nan 0.000 0.487 94 V N 3.013 122.920 119.914 -0.011 0.000 2.686 94 V HA 0.316 4.436 4.120 -0.000 0.000 0.306 94 V C -0.908 175.142 176.094 -0.073 0.000 1.065 94 V CA -1.108 61.182 62.300 -0.016 0.000 0.894 94 V CB 1.886 33.721 31.823 0.020 0.000 1.004 94 V HN 0.167 nan 8.190 nan 0.000 0.424 95 R N 4.410 124.852 120.500 -0.096 0.000 2.267 95 R HA 0.409 4.749 4.340 -0.000 0.000 0.319 95 R C -0.967 175.241 176.300 -0.154 0.000 1.067 95 R CA -0.581 55.447 56.100 -0.120 0.000 0.936 95 R CB 0.774 30.991 30.300 -0.140 0.000 1.006 95 R HN 0.391 nan 8.270 nan 0.000 0.452 96 L N 5.735 126.886 121.223 -0.121 0.000 2.261 96 L HA 0.375 4.715 4.340 -0.000 0.000 0.289 96 L C 0.172 177.004 176.870 -0.064 0.000 1.059 96 L CA -0.107 54.674 54.840 -0.098 0.000 0.816 96 L CB 0.414 42.448 42.059 -0.040 0.000 1.191 96 L HN 0.396 nan 8.230 nan 0.000 0.431 97 L N 3.476 124.641 121.223 -0.097 0.000 2.305 97 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 97 L C 0.356 177.201 176.870 -0.043 0.000 1.013 97 L CA -0.528 54.260 54.840 -0.086 0.000 0.819 97 L CB 1.840 43.808 42.059 -0.152 0.000 1.227 97 L HN 0.621 nan 8.230 nan 0.000 0.417 98 A N 1.801 124.637 122.820 0.027 0.000 2.290 98 A HA 0.433 4.753 4.320 -0.000 0.000 0.310 98 A C -0.486 177.167 177.584 0.115 0.000 1.202 98 A CA -0.324 51.757 52.037 0.073 0.000 0.837 98 A CB 0.620 19.684 19.000 0.107 0.000 1.139 98 A HN 0.681 nan 8.150 nan 0.000 0.509 99 D N 3.600 124.048 120.400 0.079 0.000 2.517 99 D HA 0.290 4.930 4.640 -0.000 0.000 0.301 99 D C -1.654 174.711 176.300 0.109 0.000 1.202 99 D CA -1.783 52.278 54.000 0.100 0.000 0.910 99 D CB 0.967 41.804 40.800 0.062 0.000 1.021 99 D HN 0.213 nan 8.370 nan 0.000 0.499 100 P HA -0.129 nan 4.420 nan 0.000 0.218 100 P C 1.086 178.429 177.300 0.071 0.000 1.148 100 P CA 1.190 64.340 63.100 0.083 0.000 0.822 100 P CB -0.016 31.718 31.700 0.058 0.000 0.784 101 T N -5.486 109.123 114.554 0.092 0.000 3.107 101 T HA 0.361 4.711 4.350 -0.000 0.000 0.249 101 T C 1.394 176.130 174.700 0.060 0.000 1.096 101 T CA 0.399 62.541 62.100 0.070 0.000 1.012 101 T CB -0.992 67.921 68.868 0.075 0.000 0.977 101 T HN 0.233 nan 8.240 nan 0.000 0.527 102 G N 1.017 109.858 108.800 0.068 0.000 2.198 102 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 102 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 102 G C 1.058 176.000 174.900 0.071 0.000 1.025 102 G CA 0.123 45.263 45.100 0.067 0.000 0.769 102 G HN 1.012 nan 8.290 nan 0.000 0.507 103 A N -0.569 122.300 122.820 0.083 0.000 1.908 103 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 103 A C 1.957 179.585 177.584 0.073 0.000 1.181 103 A CA 2.155 54.231 52.037 0.066 0.000 0.627 103 A CB -0.368 18.672 19.000 0.066 0.000 0.818 103 A HN 1.244 nan 8.150 nan 0.000 0.445 104 F N 0.894 120.832 119.950 -0.021 0.000 2.113 104 F HA 0.037 4.564 4.527 -0.000 0.000 0.297 104 F C 2.355 178.125 175.800 -0.051 0.000 1.103 104 F CA 1.631 59.611 58.000 -0.033 0.000 1.248 104 F CB -0.686 38.305 39.000 -0.016 0.000 0.999 104 F HN 0.206 nan 8.300 nan 0.000 0.475 105 G N 0.041 108.882 108.800 0.068 0.000 2.422 105 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 105 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 105 G C 1.728 176.554 174.900 -0.122 0.000 1.146 105 G CA 0.818 45.889 45.100 -0.047 0.000 0.769 105 G HN 0.327 nan 8.290 nan 0.000 0.547 106 K N -0.080 120.273 120.400 -0.078 0.000 2.057 106 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 106 K C 2.329 178.852 176.600 -0.128 0.000 1.049 106 K CA 1.283 57.523 56.287 -0.077 0.000 0.931 106 K CB -0.100 32.377 32.500 -0.039 0.000 0.714 106 K HN 0.353 nan 8.250 nan 0.000 0.440 107 E N -0.162 119.927 120.200 -0.186 0.000 2.299 107 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 107 E C 1.157 177.586 176.600 -0.284 0.000 0.998 107 E CA 1.257 57.531 56.400 -0.210 0.000 0.851 107 E CB 0.386 29.965 29.700 -0.202 0.000 0.795 107 E HN 0.384 nan 8.360 nan 0.000 0.492 108 T N -2.913 111.399 114.554 -0.403 0.000 3.023 108 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 108 T C 0.431 174.956 174.700 -0.292 0.000 1.038 108 T CA 0.369 62.211 62.100 -0.431 0.000 0.962 108 T CB 0.303 68.723 68.868 -0.747 0.000 1.018 108 T HN 0.027 nan 8.240 nan 0.000 0.521 109 D N 0.288 120.557 120.400 -0.220 0.000 2.835 109 D HA -0.127 4.513 4.640 -0.000 0.000 0.230 109 D C 0.201 176.418 176.300 -0.139 0.000 1.130 109 D CA 0.371 54.284 54.000 -0.144 0.000 0.738 109 D CB -1.768 38.963 40.800 -0.114 0.000 1.090 109 D HN 0.568 nan 8.370 nan 0.000 0.433 110 L N -0.276 120.846 121.223 -0.168 0.000 2.769 110 L HA 0.277 4.617 4.340 -0.000 0.000 0.240 110 L C 0.832 177.697 176.870 -0.009 0.000 1.163 110 L CA -0.310 54.456 54.840 -0.123 0.000 0.962 110 L CB 0.088 41.986 42.059 -0.268 0.000 1.258 110 L HN 0.077 nan 8.230 nan 0.000 0.513 111 L N 0.685 121.901 121.223 -0.012 0.000 2.371 111 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 111 L C 0.357 177.242 176.870 0.025 0.000 1.124 111 L CA -0.545 54.306 54.840 0.019 0.000 0.816 111 L CB 1.052 43.117 42.059 0.010 0.000 1.129 111 L HN 0.039 nan 8.230 nan 0.000 0.448 112 L N 1.299 122.547 121.223 0.042 0.000 2.472 112 L HA -0.032 4.308 4.340 -0.000 0.000 0.273 112 L C 0.572 177.470 176.870 0.046 0.000 1.254 112 L CA -0.312 54.560 54.840 0.054 0.000 0.823 112 L CB 0.118 42.224 42.059 0.078 0.000 1.096 112 L HN 0.703 nan 8.230 nan 0.000 0.521 113 D N -0.252 120.176 120.400 0.048 0.000 2.289 113 D HA -0.060 4.580 4.640 -0.000 0.000 0.266 113 D C 0.347 176.679 176.300 0.053 0.000 1.243 113 D CA -0.167 53.858 54.000 0.040 0.000 1.019 113 D CB 0.112 40.932 40.800 0.034 0.000 1.126 113 D HN 0.622 nan 8.370 nan 0.000 0.541 114 D N -2.125 118.302 120.400 0.045 0.000 2.339 114 D HA -0.057 4.583 4.640 -0.000 0.000 0.217 114 D C 1.409 177.741 176.300 0.052 0.000 1.050 114 D CA 0.456 54.486 54.000 0.050 0.000 0.856 114 D CB -0.522 40.300 40.800 0.036 0.000 0.922 114 D HN 0.276 nan 8.370 nan 0.000 0.518 115 S N 0.350 116.081 115.700 0.051 0.000 2.419 115 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 115 S C 1.666 176.292 174.600 0.044 0.000 1.019 115 S CA 0.546 58.771 58.200 0.042 0.000 0.982 115 S CB -0.605 62.619 63.200 0.040 0.000 0.789 115 S HN 0.378 nan 8.310 nan 0.000 0.490 116 L N 0.925 122.195 121.223 0.078 0.000 2.769 116 L HA 0.309 4.649 4.340 -0.000 0.000 0.240 116 L C 1.662 178.589 176.870 0.095 0.000 1.163 116 L CA -0.147 54.735 54.840 0.070 0.000 0.962 116 L CB 0.103 42.250 42.059 0.148 0.000 1.258 116 L HN 0.132 nan 8.230 nan 0.000 0.513 117 V N 0.377 120.347 119.914 0.093 0.000 2.380 117 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 117 V C 2.657 178.785 176.094 0.057 0.000 1.063 117 V CA 2.421 64.777 62.300 0.093 0.000 1.055 117 V CB -0.426 31.437 31.823 0.066 0.000 0.657 117 V HN 0.717 nan 8.190 nan 0.000 0.455 118 S N 0.631 116.342 115.700 0.019 0.000 2.447 118 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 118 S C 1.856 176.437 174.600 -0.033 0.000 1.006 118 S CA 1.605 59.803 58.200 -0.003 0.000 0.957 118 S CB -0.474 62.718 63.200 -0.012 0.000 0.773 118 S HN 0.732 nan 8.310 nan 0.000 0.507 119 I N -3.161 117.359 120.570 -0.083 0.000 3.172 119 I HA 0.439 4.609 4.170 -0.000 0.000 0.278 119 I C 1.577 177.576 176.117 -0.196 0.000 1.174 119 I CA 0.482 61.670 61.300 -0.186 0.000 1.445 119 I CB -0.387 37.428 38.000 -0.308 0.000 1.175 119 I HN 0.071 nan 8.210 nan 0.000 0.447 120 F N 1.966 121.925 119.950 0.014 0.000 2.569 120 F HA 0.449 4.976 4.527 0.000 0.000 0.295 120 F C 2.230 178.038 175.800 0.013 0.000 1.115 120 F CA 0.682 58.691 58.000 0.014 0.000 1.450 120 F CB -0.235 38.775 39.000 0.017 0.000 1.107 120 F HN 0.346 nan 8.300 nan 0.000 0.563 121 G N 0.260 109.165 108.800 0.175 0.000 2.213 121 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.236 121 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.236 121 G C 0.026 174.987 174.900 0.102 0.000 0.991 121 G CA 0.293 45.458 45.100 0.109 0.000 0.629 121 G HN 0.570 nan 8.290 nan 0.000 0.517 122 N N -1.621 117.160 118.700 0.135 0.000 3.308 122 N HA 0.489 5.229 4.740 -0.000 0.000 0.276 122 N C -0.824 174.748 175.510 0.104 0.000 1.533 122 N CA -1.071 52.036 53.050 0.094 0.000 0.878 122 N CB 0.290 38.816 38.487 0.065 0.000 1.566 122 N HN 0.220 nan 8.380 nan 0.000 0.546 123 R N 0.347 120.885 120.500 0.064 0.000 2.210 123 R HA 0.393 4.733 4.340 -0.000 0.000 0.338 123 R C -0.075 176.231 176.300 0.010 0.000 1.062 123 R CA -0.633 55.499 56.100 0.053 0.000 0.902 123 R CB 0.511 30.835 30.300 0.040 0.000 1.050 123 R HN 0.317 nan 8.270 nan 0.000 0.461 124 R N 2.183 122.663 120.500 -0.034 0.000 2.549 124 R HA 0.344 4.684 4.340 -0.000 0.000 0.259 124 R C 0.329 176.598 176.300 -0.052 0.000 1.095 124 R CA -0.937 55.081 56.100 -0.137 0.000 1.148 124 R CB 0.468 30.503 30.300 -0.440 0.000 1.181 124 R HN 0.409 nan 8.270 nan 0.000 0.571 125 L N 1.761 122.961 121.223 -0.038 0.000 2.439 125 L HA 0.176 4.516 4.340 -0.000 0.000 0.269 125 L C 0.811 177.727 176.870 0.078 0.000 1.179 125 L CA 0.052 54.934 54.840 0.070 0.000 0.828 125 L CB 0.316 42.465 42.059 0.151 0.000 1.106 125 L HN 0.240 nan 8.230 nan 0.000 0.467 126 K N 2.400 122.885 120.400 0.142 0.000 2.276 126 K HA 0.188 4.508 4.320 -0.000 0.000 0.259 126 K C -0.196 176.531 176.600 0.212 0.000 1.001 126 K CA -0.471 55.909 56.287 0.155 0.000 0.927 126 K CB 0.304 32.895 32.500 0.152 0.000 0.969 126 K HN 0.432 nan 8.250 nan 0.000 0.490 127 R N 1.976 122.566 120.500 0.150 0.000 2.401 127 R HA 0.146 4.486 4.340 -0.000 0.000 0.299 127 R C -0.389 176.051 176.300 0.234 0.000 1.064 127 R CA 0.224 56.397 56.100 0.122 0.000 1.000 127 R CB -0.087 30.267 30.300 0.090 0.000 0.973 127 R HN 0.510 nan 8.270 nan 0.000 0.438 128 F N -1.141 118.869 119.950 0.100 0.000 2.711 128 F HA 0.600 5.127 4.527 -0.000 0.000 0.313 128 F C -1.245 174.643 175.800 0.146 0.000 1.141 128 F CA -1.099 56.962 58.000 0.103 0.000 0.941 128 F CB 1.567 40.617 39.000 0.083 0.000 1.349 128 F HN 0.400 nan 8.300 nan 0.000 0.464 129 S N 2.181 118.069 115.700 0.313 0.000 2.543 129 S HA 0.801 5.271 4.470 -0.000 0.000 0.271 129 S C -1.184 173.603 174.600 0.311 0.000 1.148 129 S CA -0.788 57.541 58.200 0.214 0.000 0.914 129 S CB 1.555 64.886 63.200 0.218 0.000 1.096 129 S HN 1.238 nan 8.310 nan 0.000 0.471 130 M N 1.137 120.891 119.600 0.257 0.000 2.550 130 M HA 0.795 5.275 4.480 -0.000 0.000 0.292 130 M C -1.600 174.750 176.300 0.083 0.000 1.221 130 M CA -1.097 54.301 55.300 0.164 0.000 0.873 130 M CB 1.980 34.670 32.600 0.151 0.000 1.727 130 M HN 0.325 nan 8.290 nan 0.000 0.459 131 V N 2.532 122.478 119.914 0.054 0.000 2.439 131 V HA 0.548 4.668 4.120 -0.000 0.000 0.282 131 V C -0.339 175.743 176.094 -0.020 0.000 1.039 131 V CA -0.603 61.718 62.300 0.035 0.000 0.913 131 V CB 1.447 33.298 31.823 0.047 0.000 0.983 131 V HN 0.706 nan 8.190 nan 0.000 0.460 132 V N 5.154 125.038 119.914 -0.050 0.000 2.487 132 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 132 V C -0.362 175.742 176.094 0.016 0.000 1.028 132 V CA -0.599 61.637 62.300 -0.107 0.000 0.860 132 V CB 1.632 33.197 31.823 -0.429 0.000 0.991 132 V HN 0.908 nan 8.190 nan 0.000 0.427 133 Q N 2.294 122.106 119.800 0.020 0.000 2.327 133 Q HA 0.342 4.682 4.340 -0.000 0.000 0.270 133 Q C -0.333 175.698 176.000 0.051 0.000 1.022 133 Q CA -0.562 55.272 55.803 0.051 0.000 0.773 133 Q CB 1.400 30.159 28.738 0.036 0.000 1.251 133 Q HN 0.842 nan 8.270 nan 0.000 0.457 134 D N 2.256 122.702 120.400 0.077 0.000 2.701 134 D HA -0.219 4.421 4.640 -0.000 0.000 0.235 134 D C 0.649 176.989 176.300 0.066 0.000 1.155 134 D CA 1.892 55.934 54.000 0.070 0.000 0.649 134 D CB -0.995 39.831 40.800 0.044 0.000 1.050 134 D HN 1.055 nan 8.370 nan 0.000 0.425 135 G N -1.370 107.482 108.800 0.086 0.000 2.157 135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 135 G C 0.248 175.150 174.900 0.004 0.000 0.979 135 G CA 0.244 45.381 45.100 0.061 0.000 0.650 135 G HN 0.506 nan 8.290 nan 0.000 0.529 136 I N 1.363 121.928 120.570 -0.007 0.000 2.404 136 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 136 I C 0.855 176.949 176.117 -0.038 0.000 0.992 136 I CA -1.231 60.058 61.300 -0.020 0.000 1.149 136 I CB 1.639 39.636 38.000 -0.006 0.000 1.315 136 I HN -0.133 nan 8.210 nan 0.000 0.446 137 V N 7.838 127.726 119.914 -0.044 0.000 2.450 137 V HA 0.059 4.179 4.120 -0.000 0.000 0.281 137 V C 1.437 177.519 176.094 -0.021 0.000 1.019 137 V CA 0.120 62.395 62.300 -0.042 0.000 1.062 137 V CB 0.177 31.976 31.823 -0.040 0.000 0.979 137 V HN 0.672 nan 8.190 nan 0.000 0.477 138 K N 3.261 123.654 120.400 -0.012 0.000 2.348 138 K HA 0.446 4.766 4.320 -0.000 0.000 0.194 138 K C 0.415 177.021 176.600 0.010 0.000 1.052 138 K CA 0.654 56.942 56.287 0.001 0.000 1.004 138 K CB 1.175 33.680 32.500 0.008 0.000 0.873 138 K HN 0.727 nan 8.250 nan 0.000 0.523 139 A N 1.004 123.835 122.820 0.017 0.000 2.547 139 A HA 0.622 4.942 4.320 -0.000 0.000 0.297 139 A C -1.951 175.660 177.584 0.045 0.000 1.056 139 A CA -0.692 51.363 52.037 0.030 0.000 0.688 139 A CB 1.421 20.444 19.000 0.038 0.000 1.282 139 A HN 0.061 nan 8.150 nan 0.000 0.400 140 L N 2.159 123.411 121.223 0.049 0.000 2.441 140 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 140 L C -1.568 175.353 176.870 0.086 0.000 0.973 140 L CA -0.361 54.522 54.840 0.070 0.000 0.842 140 L CB 1.744 43.818 42.059 0.025 0.000 1.239 140 L HN 0.645 nan 8.230 nan 0.000 0.406 141 N N 4.836 123.619 118.700 0.138 0.000 2.446 141 N HA 0.481 5.221 4.740 -0.000 0.000 0.265 141 N C -1.238 174.381 175.510 0.181 0.000 0.975 141 N CA -0.312 52.816 53.050 0.132 0.000 0.928 141 N CB 2.584 41.146 38.487 0.125 0.000 1.160 141 N HN 0.323 nan 8.380 nan 0.000 0.495 142 V N 1.567 121.560 119.914 0.132 0.000 2.417 142 V HA 0.176 4.296 4.120 -0.000 0.000 0.291 142 V C 0.322 176.485 176.094 0.114 0.000 1.024 142 V CA -0.799 61.589 62.300 0.147 0.000 0.861 142 V CB 1.919 33.794 31.823 0.087 0.000 0.985 142 V HN 0.509 nan 8.190 nan 0.000 0.436 143 E N 6.421 126.698 120.200 0.128 0.000 2.328 143 E HA 0.269 4.619 4.350 -0.000 0.000 0.265 143 E C -2.251 174.396 176.600 0.078 0.000 1.057 143 E CA -0.901 55.557 56.400 0.097 0.000 0.916 143 E CB 0.634 30.395 29.700 0.101 0.000 0.993 143 E HN 0.478 nan 8.360 nan 0.000 0.446 144 P HA 0.214 nan 4.420 nan 0.000 0.277 144 P C -0.838 176.491 177.300 0.048 0.000 1.271 144 P CA -0.448 62.681 63.100 0.048 0.000 0.795 144 P CB 0.666 32.390 31.700 0.039 0.000 1.101 145 D N -1.676 118.749 120.400 0.041 0.000 2.385 145 D HA 0.534 5.174 4.640 -0.000 0.000 0.254 145 D C 0.995 177.316 176.300 0.034 0.000 1.053 145 D CA 0.385 54.409 54.000 0.040 0.000 0.992 145 D CB 1.197 42.019 40.800 0.037 0.000 1.145 145 D HN 0.607 nan 8.370 nan 0.000 0.523 146 G N 0.140 108.960 108.800 0.033 0.000 2.754 146 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.241 146 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.241 146 G C 0.802 175.721 174.900 0.031 0.000 1.281 146 G CA 1.567 46.684 45.100 0.029 0.000 0.971 146 G HN 1.413 nan 8.290 nan 0.000 0.569 147 T N -3.184 111.388 114.554 0.029 0.000 12.481 147 T HA 0.096 4.446 4.350 -0.000 0.000 0.418 147 T C 2.208 176.925 174.700 0.028 0.000 1.450 147 T CA 3.111 65.228 62.100 0.030 0.000 2.393 147 T CB -1.661 67.229 68.868 0.037 0.000 2.837 147 T HN 3.365 nan 8.240 nan 0.000 0.792 148 G N 2.077 110.895 108.800 0.030 0.000 2.248 148 G HA2 0.040 4.000 3.960 -0.000 0.000 0.263 148 G HA3 0.040 4.000 3.960 -0.000 0.000 0.263 148 G C 0.457 175.376 174.900 0.032 0.000 1.082 148 G CA 0.308 45.425 45.100 0.028 0.000 0.863 148 G HN 1.964 nan 8.290 nan 0.000 0.495 149 L N -1.669 119.578 121.223 0.039 0.000 3.717 149 L HA -0.205 4.135 4.340 -0.000 0.000 0.411 149 L C 1.087 177.982 176.870 0.042 0.000 1.233 149 L CA 1.137 56.005 54.840 0.046 0.000 0.917 149 L CB -2.208 39.877 42.059 0.045 0.000 1.902 149 L HN 0.981 nan 8.230 nan 0.000 0.894 150 T N -3.274 111.303 114.554 0.038 0.000 2.829 150 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 150 T C 0.418 175.139 174.700 0.034 0.000 0.990 150 T CA -0.861 61.258 62.100 0.033 0.000 1.028 150 T CB 1.847 70.731 68.868 0.025 0.000 0.951 150 T HN 0.232 nan 8.240 nan 0.000 0.460 151 c N 1.598 120.216 118.600 0.031 0.000 2.470 151 c HA 0.568 5.138 4.570 -0.000 0.000 0.350 151 c C 1.495 175.594 174.090 0.016 0.000 1.341 151 c CA -0.373 55.973 56.329 0.028 0.000 2.440 151 c CB 0.212 42.738 42.510 0.027 0.000 2.295 151 c HN 1.170 nan 8.230 nan 0.000 0.645 152 S N -0.185 115.519 115.700 0.007 0.000 3.587 152 S HA -0.154 4.316 4.470 -0.000 0.000 0.337 152 S C 0.663 175.264 174.600 0.002 0.000 1.119 152 S CA 0.754 58.951 58.200 -0.005 0.000 0.976 152 S CB -1.462 61.732 63.200 -0.011 0.000 0.922 152 S HN 0.683 nan 8.310 nan 0.000 0.503 153 L N -1.297 119.932 121.223 0.011 0.000 2.056 153 L HA 0.450 4.790 4.340 -0.000 0.000 0.207 153 L C 1.234 178.111 176.870 0.012 0.000 1.078 153 L CA 1.689 56.538 54.840 0.014 0.000 0.749 153 L CB -2.104 39.969 42.059 0.023 0.000 0.901 153 L HN 0.605 nan 8.230 nan 0.000 0.433 154 A N 0.148 122.975 122.820 0.012 0.000 2.354 154 A HA 0.765 5.084 4.320 -0.000 0.000 0.321 154 A C -2.235 175.350 177.584 0.001 0.000 1.125 154 A CA -1.246 50.798 52.037 0.012 0.000 0.799 154 A CB -0.046 18.969 19.000 0.025 0.000 1.293 154 A HN 0.169 nan 8.150 nan 0.000 0.452 155 P HA 0.057 nan 4.420 nan 0.000 0.265 155 P C -0.368 176.922 177.300 -0.016 0.000 1.193 155 P CA 0.028 63.123 63.100 -0.008 0.000 0.765 155 P CB 0.194 31.894 31.700 0.000 0.000 0.823 156 N N 2.125 120.801 118.700 -0.040 0.000 2.399 156 N HA 0.007 4.747 4.740 -0.000 0.000 0.250 156 N C 1.081 176.565 175.510 -0.043 0.000 1.272 156 N CA -0.388 52.619 53.050 -0.071 0.000 0.928 156 N CB 0.429 38.842 38.487 -0.123 0.000 1.158 156 N HN 0.404 nan 8.380 nan 0.000 0.463 157 I N 1.168 121.711 120.570 -0.045 0.000 2.546 157 I HA -0.131 4.039 4.170 -0.000 0.000 0.255 157 I C 1.361 177.483 176.117 0.008 0.000 1.163 157 I CA 0.713 62.023 61.300 0.018 0.000 1.457 157 I CB -0.046 38.013 38.000 0.098 0.000 1.092 157 I HN 0.644 nan 8.210 nan 0.000 0.434 158 I N 0.368 120.920 120.570 -0.029 0.000 2.286 158 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 158 I C 2.483 178.594 176.117 -0.010 0.000 1.115 158 I CA 1.444 62.732 61.300 -0.020 0.000 1.392 158 I CB -0.704 37.270 38.000 -0.045 0.000 1.065 158 I HN 0.303 nan 8.210 nan 0.000 0.418 159 S N 0.174 115.865 115.700 -0.016 0.000 2.595 159 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 159 S C 1.539 176.141 174.600 0.003 0.000 0.974 159 S CA 0.670 58.865 58.200 -0.008 0.000 0.942 159 S CB -0.344 62.848 63.200 -0.012 0.000 0.766 159 S HN 0.587 nan 8.310 nan 0.000 0.536 160 Q N 0.063 119.870 119.800 0.011 0.000 2.179 160 Q HA 0.479 4.819 4.340 -0.000 0.000 0.213 160 Q C -0.235 175.779 176.000 0.023 0.000 0.833 160 Q CA -0.169 55.646 55.803 0.019 0.000 0.990 160 Q CB 0.558 29.313 28.738 0.028 0.000 1.132 160 Q HN 0.515 nan 8.270 nan 0.000 0.493 161 L N 0.000 121.235 121.223 0.020 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.854 54.840 0.023 0.000 0.813 161 L CB 0.000 42.076 42.059 0.028 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502