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 2dvy_1_F DATA FIRST_RESID 8 DATA SEQUENCE EASVSFENGK IVVRLPITRP TSKIRVKKIE NGVGIPVSTR KKSFPSDENL DATA SEQUENCE RDYYIEWQIS YARDGKYDYE LSRMVRLAHE HGILTYNDIY ELLKFADDVK DATA SEQUENCE SYLEDKGIRR ESTNEELYGF NIYEDVYPVA KKELPSGEFI GIVLKXXXXX DATA SEQUENCE VGYQSMVYVC IPLTNVEPSL AGRVARRNEV VKYEVPVDLM KELLKAFIIA DATA SEQUENCE SETHKNDIVK FLRSII 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 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.537 176.600 -0.104 0.000 1.382 8 E CA 0.000 56.401 56.400 0.002 0.000 0.976 8 E CB 0.000 29.797 29.700 0.162 0.000 0.812 9 A N 0.176 122.930 122.820 -0.110 0.000 2.586 9 A HA 0.652 4.973 4.320 0.001 0.000 0.290 9 A C -1.212 176.316 177.584 -0.093 0.000 1.086 9 A CA -0.177 51.755 52.037 -0.174 0.000 0.665 9 A CB 1.595 20.359 19.000 -0.394 0.000 1.279 9 A HN 0.363 nan 8.150 nan 0.000 0.423 10 S N -0.116 115.536 115.700 -0.081 0.000 2.523 10 S HA 0.507 4.978 4.470 0.001 0.000 0.275 10 S C -0.482 174.118 174.600 -0.000 0.000 1.281 10 S CA -0.322 57.865 58.200 -0.023 0.000 1.050 10 S CB 0.959 64.149 63.200 -0.016 0.000 0.937 10 S HN 0.835 nan 8.310 nan 0.000 0.492 11 V N 3.972 123.912 119.914 0.043 0.000 2.340 11 V HA 0.455 4.576 4.120 0.001 0.000 0.277 11 V C -0.083 176.054 176.094 0.071 0.000 1.017 11 V CA -0.516 61.830 62.300 0.077 0.000 0.820 11 V CB 0.704 32.593 31.823 0.111 0.000 1.028 11 V HN 0.955 nan 8.190 nan 0.000 0.436 12 S N 3.896 119.629 115.700 0.056 0.000 2.634 12 S HA 0.813 5.283 4.470 0.001 0.000 0.296 12 S C -0.984 173.650 174.600 0.056 0.000 1.104 12 S CA -0.708 57.526 58.200 0.056 0.000 0.920 12 S CB 2.384 65.606 63.200 0.035 0.000 1.111 12 S HN 0.416 nan 8.310 nan 0.000 0.493 13 F N 1.001 120.895 119.950 -0.094 0.000 2.408 13 F HA 0.660 5.187 4.527 0.001 0.000 0.344 13 F C -0.049 175.705 175.800 -0.077 0.000 1.112 13 F CA -0.172 57.745 58.000 -0.139 0.000 1.096 13 F CB 0.840 39.623 39.000 -0.362 0.000 1.129 13 F HN 0.798 nan 8.300 nan 0.000 0.486 14 E N 3.142 122.784 120.200 -0.931 0.000 2.366 14 E HA 0.193 4.543 4.350 0.001 0.000 0.278 14 E C -1.134 175.037 176.600 -0.715 0.000 0.923 14 E CA -1.280 54.754 56.400 -0.610 0.000 0.761 14 E CB 1.476 31.010 29.700 -0.276 0.000 1.231 14 E HN 0.640 nan 8.360 nan 0.000 0.443 15 N N 1.166 119.636 118.700 -0.384 0.000 2.722 15 N HA -0.222 4.519 4.740 0.001 0.000 0.274 15 N C 0.483 175.834 175.510 -0.266 0.000 0.987 15 N CA 1.193 54.110 53.050 -0.222 0.000 0.817 15 N CB -1.143 37.261 38.487 -0.138 0.000 0.921 15 N HN 0.897 nan 8.380 nan 0.000 0.565 16 G N -0.220 108.396 108.800 -0.306 0.000 2.421 16 G HA2 -0.348 3.612 3.960 0.001 0.000 0.300 16 G HA3 -0.348 3.612 3.960 0.001 0.000 0.300 16 G C -0.201 174.614 174.900 -0.142 0.000 0.974 16 G CA 0.841 45.929 45.100 -0.019 0.000 1.062 16 G HN 0.634 nan 8.290 nan 0.000 0.514 17 K N -0.151 119.987 120.400 -0.435 0.000 2.834 17 K HA 0.228 4.548 4.320 0.001 0.000 0.259 17 K C 0.355 176.783 176.600 -0.287 0.000 1.158 17 K CA -0.931 55.212 56.287 -0.241 0.000 1.068 17 K CB 0.961 33.343 32.500 -0.196 0.000 1.324 17 K HN 0.518 nan 8.250 nan 0.000 0.552 18 I N 0.239 120.743 120.570 -0.109 0.000 2.821 18 I HA 0.041 4.212 4.170 0.001 0.000 0.294 18 I C -0.377 175.709 176.117 -0.051 0.000 1.210 18 I CA 0.305 61.593 61.300 -0.020 0.000 1.430 18 I CB 0.300 38.385 38.000 0.142 0.000 1.356 18 I HN 0.075 nan 8.210 nan 0.000 0.563 19 V N 6.269 126.151 119.914 -0.054 0.000 3.074 19 V HA 0.777 4.897 4.120 0.001 0.000 0.314 19 V C -0.046 176.074 176.094 0.042 0.000 1.117 19 V CA -0.357 61.926 62.300 -0.029 0.000 1.014 19 V CB 1.990 33.770 31.823 -0.071 0.000 1.057 19 V HN 0.875 nan 8.190 nan 0.000 0.438 20 V N 0.918 120.889 119.914 0.094 0.000 2.823 20 V HA 0.749 4.870 4.120 0.001 0.000 0.312 20 V C -0.824 175.297 176.094 0.044 0.000 1.072 20 V CA -0.959 61.393 62.300 0.087 0.000 0.937 20 V CB 2.124 34.043 31.823 0.160 0.000 1.013 20 V HN 0.846 nan 8.190 nan 0.000 0.430 21 R N 3.642 124.127 120.500 -0.025 0.000 2.387 21 R HA 0.768 5.109 4.340 0.001 0.000 0.314 21 R C -1.225 175.000 176.300 -0.125 0.000 0.958 21 R CA -0.582 55.492 56.100 -0.045 0.000 0.846 21 R CB 1.826 32.105 30.300 -0.035 0.000 1.147 21 R HN 0.741 nan 8.270 nan 0.000 0.447 22 L N 4.703 125.849 121.223 -0.128 0.000 2.362 22 L HA 0.370 4.711 4.340 0.001 0.000 0.275 22 L C -1.746 175.041 176.870 -0.139 0.000 0.998 22 L CA -2.378 52.336 54.840 -0.210 0.000 0.820 22 L CB 2.177 44.079 42.059 -0.262 0.000 1.270 22 L HN 0.264 nan 8.230 nan 0.000 0.415 23 P HA -0.268 nan 4.420 nan 0.000 0.219 23 P C 1.492 178.752 177.300 -0.066 0.000 1.158 23 P CA 1.682 64.725 63.100 -0.096 0.000 0.895 23 P CB 0.285 31.921 31.700 -0.107 0.000 0.792 24 I N -3.189 117.339 120.570 -0.069 0.000 3.321 24 I HA -0.419 3.752 4.170 0.001 0.000 0.235 24 I C 1.024 177.134 176.117 -0.013 0.000 0.517 24 I CA 1.764 63.043 61.300 -0.034 0.000 1.380 24 I CB -0.902 37.084 38.000 -0.023 0.000 1.078 24 I HN 0.130 nan 8.210 nan 0.000 0.355 25 T N 0.312 114.852 114.554 -0.023 0.000 2.955 25 T HA 0.212 4.562 4.350 0.001 0.000 0.251 25 T C 0.672 175.359 174.700 -0.021 0.000 1.002 25 T CA 0.219 62.309 62.100 -0.016 0.000 0.970 25 T CB 0.089 68.947 68.868 -0.016 0.000 1.091 25 T HN 0.559 nan 8.240 nan 0.000 0.495 26 R N 2.025 122.507 120.500 -0.029 0.000 2.396 26 R HA 0.431 4.772 4.340 0.001 0.000 0.292 26 R C -3.104 173.180 176.300 -0.027 0.000 1.240 26 R CA -1.954 54.130 56.100 -0.027 0.000 1.270 26 R CB 0.619 30.902 30.300 -0.029 0.000 1.108 26 R HN 0.068 nan 8.270 nan 0.000 0.573 27 P HA -0.048 nan 4.420 nan 0.000 0.258 27 P C -0.184 177.110 177.300 -0.010 0.000 1.563 27 P CA 0.607 63.698 63.100 -0.015 0.000 1.241 27 P CB 0.364 32.058 31.700 -0.011 0.000 1.811 28 T N -1.843 112.703 114.554 -0.013 0.000 2.923 28 T HA 0.243 4.593 4.350 0.001 0.000 0.281 28 T C 0.939 175.642 174.700 0.005 0.000 0.995 28 T CA -0.764 61.332 62.100 -0.006 0.000 0.985 28 T CB 0.659 69.520 68.868 -0.011 0.000 1.114 28 T HN -0.099 nan 8.240 nan 0.000 0.548 29 S N 1.033 116.740 115.700 0.012 0.000 3.170 29 S HA 0.082 4.552 4.470 0.001 0.000 0.252 29 S C 0.566 175.181 174.600 0.025 0.000 1.047 29 S CA 0.237 58.450 58.200 0.022 0.000 1.194 29 S CB -0.962 62.253 63.200 0.026 0.000 0.916 29 S HN 0.603 nan 8.310 nan 0.000 0.506 30 K N -0.212 120.201 120.400 0.022 0.000 2.706 30 K HA 0.305 4.625 4.320 0.001 0.000 0.298 30 K C -0.214 176.421 176.600 0.059 0.000 1.742 30 K CA -0.693 55.630 56.287 0.060 0.000 1.045 30 K CB 0.177 32.727 32.500 0.083 0.000 3.091 30 K HN 0.173 nan 8.250 nan 0.000 0.917 31 I N 3.370 123.941 120.570 0.003 0.000 2.575 31 I HA 0.228 4.399 4.170 0.001 0.000 0.285 31 I C -0.878 175.228 176.117 -0.018 0.000 1.085 31 I CA 0.275 61.561 61.300 -0.024 0.000 1.403 31 I CB 0.256 38.127 38.000 -0.215 0.000 1.409 31 I HN 0.504 nan 8.210 nan 0.000 0.557 32 R N 5.175 125.677 120.500 0.002 0.000 2.709 32 R HA 0.619 4.959 4.340 0.001 0.000 0.270 32 R C -2.293 173.993 176.300 -0.023 0.000 1.038 32 R CA -0.977 55.118 56.100 -0.009 0.000 0.872 32 R CB 1.028 31.328 30.300 -0.000 0.000 1.259 32 R HN 0.287 nan 8.270 nan 0.000 0.473 33 V N 1.329 121.223 119.914 -0.033 0.000 2.581 33 V HA 0.610 4.731 4.120 0.001 0.000 0.303 33 V C -0.342 175.688 176.094 -0.108 0.000 1.041 33 V CA -0.584 61.679 62.300 -0.063 0.000 0.907 33 V CB 1.822 33.665 31.823 0.032 0.000 0.994 33 V HN 0.687 nan 8.190 nan 0.000 0.442 34 K N 2.342 122.572 120.400 -0.282 0.000 2.533 34 K HA 0.528 4.848 4.320 0.001 0.000 0.272 34 K C -1.302 175.147 176.600 -0.251 0.000 0.985 34 K CA -1.059 55.067 56.287 -0.268 0.000 0.876 34 K CB 2.471 34.766 32.500 -0.343 0.000 1.452 34 K HN 0.441 nan 8.250 nan 0.000 0.439 35 K N 2.068 122.457 120.400 -0.019 0.000 2.164 35 K HA 0.330 4.651 4.320 0.001 0.000 0.258 35 K C -1.052 175.559 176.600 0.018 0.000 0.951 35 K CA -0.657 55.655 56.287 0.041 0.000 0.844 35 K CB 1.261 33.846 32.500 0.142 0.000 1.099 35 K HN 0.538 nan 8.250 nan 0.000 0.435 36 I N 4.070 124.669 120.570 0.049 0.000 2.291 36 I HA 0.129 4.300 4.170 0.001 0.000 0.292 36 I C -0.256 175.840 176.117 -0.035 0.000 1.064 36 I CA -0.126 61.226 61.300 0.086 0.000 1.269 36 I CB 0.422 38.463 38.000 0.068 0.000 1.418 36 I HN 0.480 nan 8.210 nan 0.000 0.485 37 E N 7.408 127.597 120.200 -0.019 0.000 2.055 37 E HA 0.128 4.478 4.350 0.001 0.000 0.274 37 E C -0.585 176.001 176.600 -0.024 0.000 0.949 37 E CA -0.483 55.901 56.400 -0.027 0.000 0.775 37 E CB 0.387 30.079 29.700 -0.013 0.000 1.097 37 E HN 0.524 nan 8.360 nan 0.000 0.404 38 N N 3.401 122.085 118.700 -0.026 0.000 1.529 38 N HA -0.233 4.508 4.740 0.001 0.000 0.348 38 N C 0.534 176.031 175.510 -0.022 0.000 1.255 38 N CA 1.807 54.844 53.050 -0.022 0.000 0.817 38 N CB 0.028 38.508 38.487 -0.012 0.000 1.063 38 N HN 0.905 nan 8.380 nan 0.000 0.513 39 G N 0.236 109.017 108.800 -0.032 0.000 2.145 39 G HA2 -0.198 3.763 3.960 0.001 0.000 0.203 39 G HA3 -0.198 3.763 3.960 0.001 0.000 0.203 39 G C -0.054 174.820 174.900 -0.043 0.000 1.096 39 G CA -0.066 45.016 45.100 -0.030 0.000 1.282 39 G HN 0.750 nan 8.290 nan 0.000 0.474 40 V N -0.113 119.783 119.914 -0.030 0.000 3.513 40 V HA 0.893 5.014 4.120 0.001 0.000 0.297 40 V C 0.963 177.054 176.094 -0.005 0.000 1.058 40 V CA 0.147 62.431 62.300 -0.027 0.000 1.003 40 V CB 1.060 32.872 31.823 -0.018 0.000 1.236 40 V HN 2.061 nan 8.190 nan 0.000 0.436 41 G N 0.889 109.705 108.800 0.028 0.000 2.370 41 G HA2 0.631 4.591 3.960 0.001 0.000 0.317 41 G HA3 0.631 4.591 3.960 0.001 0.000 0.317 41 G C -0.689 174.240 174.900 0.047 0.000 1.162 41 G CA -0.520 44.633 45.100 0.089 0.000 0.922 41 G HN 1.103 nan 8.290 nan 0.000 0.454 42 I N 1.444 122.032 120.570 0.029 0.000 2.396 42 I HA 0.568 4.739 4.170 0.001 0.000 0.292 42 I C -2.494 173.624 176.117 0.001 0.000 0.999 42 I CA -2.975 58.333 61.300 0.014 0.000 1.310 42 I CB 1.305 39.314 38.000 0.015 0.000 1.404 42 I HN 0.151 nan 8.210 nan 0.000 0.496 43 P HA 0.092 nan 4.420 nan 0.000 0.271 43 P C 0.164 177.465 177.300 0.001 0.000 1.233 43 P CA -0.072 63.023 63.100 -0.009 0.000 0.795 43 P CB 0.682 32.379 31.700 -0.004 0.000 0.936 44 V N -2.160 117.752 119.914 -0.004 0.000 3.744 44 V HA 0.106 4.227 4.120 0.001 0.000 0.183 44 V C 0.070 176.142 176.094 -0.037 0.000 1.397 44 V CA 0.848 63.147 62.300 -0.001 0.000 1.244 44 V CB -0.226 31.634 31.823 0.062 0.000 1.227 44 V HN 0.916 nan 8.190 nan 0.000 0.569 45 S N 0.301 115.987 115.700 -0.023 0.000 3.377 45 S HA -0.202 4.269 4.470 0.001 0.000 0.846 45 S C 0.277 174.849 174.600 -0.048 0.000 1.142 45 S CA 0.527 58.709 58.200 -0.031 0.000 1.051 45 S CB -1.319 61.857 63.200 -0.040 0.000 0.704 45 S HN 0.651 nan 8.310 nan 0.000 0.286 46 T N 0.842 115.377 114.554 -0.031 0.000 3.227 46 T HA 0.137 4.488 4.350 0.001 0.000 0.257 46 T C 1.042 175.699 174.700 -0.071 0.000 1.162 46 T CA 1.178 63.261 62.100 -0.029 0.000 1.051 46 T CB -0.536 68.329 68.868 -0.006 0.000 0.953 46 T HN 0.739 nan 8.240 nan 0.000 0.535 47 R N 1.723 122.166 120.500 -0.095 0.000 2.795 47 R HA 0.292 4.633 4.340 0.001 0.000 0.320 47 R C -0.638 175.581 176.300 -0.136 0.000 1.223 47 R CA -0.447 55.591 56.100 -0.103 0.000 1.305 47 R CB -0.292 29.968 30.300 -0.068 0.000 1.318 47 R HN 0.090 nan 8.270 nan 0.000 0.636 48 K N 2.204 122.473 120.400 -0.218 0.000 2.753 48 K HA 0.307 4.628 4.320 0.001 0.000 0.185 48 K C -1.048 175.333 176.600 -0.364 0.000 1.071 48 K CA -0.455 55.686 56.287 -0.243 0.000 0.999 48 K CB 0.165 32.531 32.500 -0.224 0.000 1.244 48 K HN 0.125 nan 8.250 nan 0.000 0.594 49 K N -0.480 119.761 120.400 -0.264 0.000 1.383 49 K HA -0.181 4.140 4.320 0.001 0.000 0.667 49 K C 0.136 176.529 176.600 -0.346 0.000 2.564 49 K CA 1.189 57.323 56.287 -0.255 0.000 1.862 49 K CB -0.680 31.683 32.500 -0.228 0.000 2.791 49 K HN 0.650 nan 8.250 nan 0.000 0.165 50 S N 1.001 116.579 115.700 -0.204 0.000 2.768 50 S HA 0.356 4.827 4.470 0.001 0.000 0.246 50 S C 0.147 174.733 174.600 -0.024 0.000 1.006 50 S CA -0.039 58.091 58.200 -0.118 0.000 1.075 50 S CB -0.863 62.316 63.200 -0.035 0.000 0.786 50 S HN 0.456 nan 8.310 nan 0.000 0.468 51 F N 0.329 120.182 119.950 -0.160 0.000 2.108 51 F HA -0.144 4.384 4.527 0.001 0.000 0.301 51 F C -2.440 173.283 175.800 -0.127 0.000 0.189 51 F CA 0.404 58.259 58.000 -0.242 0.000 0.866 51 F CB -1.101 37.727 39.000 -0.286 0.000 3.903 51 F HN 0.231 nan 8.300 nan 0.000 0.258 52 P HA 0.466 nan 4.420 nan 0.000 0.292 52 P C -1.039 176.329 177.300 0.112 0.000 1.313 52 P CA -0.189 62.984 63.100 0.122 0.000 0.965 52 P CB 2.402 34.193 31.700 0.151 0.000 1.303 53 S N 0.002 115.752 115.700 0.084 0.000 2.298 53 S HA 0.242 4.713 4.470 0.001 0.000 0.245 53 S C 0.279 174.928 174.600 0.082 0.000 1.230 53 S CA 0.162 58.403 58.200 0.068 0.000 1.009 53 S CB -0.656 62.574 63.200 0.049 0.000 1.019 53 S HN 0.834 nan 8.310 nan 0.000 0.459 54 D N 0.474 120.913 120.400 0.064 0.000 10.869 54 D HA -0.203 4.438 4.640 0.001 0.000 0.365 54 D C 0.083 176.428 176.300 0.076 0.000 3.075 54 D CA 1.066 55.104 54.000 0.064 0.000 2.532 54 D CB -0.296 40.545 40.800 0.069 0.000 1.131 54 D HN 0.882 nan 8.370 nan 0.000 0.972 55 E N 0.974 121.213 120.200 0.065 0.000 2.385 55 E HA -0.065 4.286 4.350 0.001 0.000 0.201 55 E C 0.616 177.268 176.600 0.087 0.000 1.250 55 E CA 0.672 57.111 56.400 0.066 0.000 1.104 55 E CB -0.606 29.123 29.700 0.047 0.000 1.174 55 E HN 0.306 nan 8.360 nan 0.000 0.461 56 N N 0.088 118.867 118.700 0.131 0.000 2.402 56 N HA -0.012 4.728 4.740 0.001 0.000 0.174 56 N C 1.039 176.741 175.510 0.319 0.000 1.027 56 N CA 0.028 53.194 53.050 0.193 0.000 0.891 56 N CB 0.070 38.724 38.487 0.279 0.000 1.016 56 N HN 0.136 nan 8.380 nan 0.000 0.439 57 L N 1.007 122.396 121.223 0.276 0.000 2.642 57 L HA 0.046 4.387 4.340 0.001 0.000 0.236 57 L C 1.340 178.328 176.870 0.198 0.000 1.169 57 L CA 1.159 56.146 54.840 0.246 0.000 0.851 57 L CB -0.401 41.688 42.059 0.050 0.000 0.968 57 L HN 0.036 nan 8.230 nan 0.000 0.453 58 R N -1.023 119.575 120.500 0.164 0.000 2.175 58 R HA 0.087 4.427 4.340 0.001 0.000 0.202 58 R C 0.577 176.948 176.300 0.119 0.000 1.018 58 R CA 0.765 56.939 56.100 0.124 0.000 1.029 58 R CB 0.187 30.538 30.300 0.085 0.000 0.959 58 R HN 0.340 nan 8.270 nan 0.000 0.480 59 D N -0.239 120.163 120.400 0.003 0.000 2.504 59 D HA 0.022 4.662 4.640 0.001 0.000 0.243 59 D C -1.087 174.970 176.300 -0.405 0.000 1.203 59 D CA 0.594 54.494 54.000 -0.167 0.000 0.847 59 D CB 0.077 40.710 40.800 -0.279 0.000 0.973 59 D HN 0.123 nan 8.370 nan 0.000 0.490 60 Y N 0.100 120.511 120.300 0.184 0.000 2.401 60 Y HA 0.334 4.884 4.550 0.001 0.000 0.330 60 Y C -0.484 175.514 175.900 0.164 0.000 1.071 60 Y CA -1.628 56.544 58.100 0.121 0.000 1.049 60 Y CB 0.831 39.277 38.460 -0.023 0.000 1.239 60 Y HN -0.051 nan 8.280 nan 0.000 0.437 61 Y N -0.147 120.240 120.300 0.145 0.000 2.965 61 Y HA 0.921 5.471 4.550 0.001 0.000 0.310 61 Y C -1.606 174.334 175.900 0.068 0.000 1.480 61 Y CA -2.220 55.928 58.100 0.081 0.000 1.094 61 Y CB 0.903 39.414 38.460 0.085 0.000 1.377 61 Y HN 0.245 nan 8.280 nan 0.000 0.514 62 I N 1.338 122.030 120.570 0.204 0.000 2.537 62 I HA 0.217 4.387 4.170 0.001 0.000 0.276 62 I C -0.560 175.701 176.117 0.241 0.000 1.063 62 I CA -0.784 60.581 61.300 0.107 0.000 1.144 62 I CB 1.247 39.286 38.000 0.065 0.000 1.252 62 I HN 0.664 nan 8.210 nan 0.000 0.480 63 E N 5.514 125.838 120.200 0.207 0.000 2.159 63 E HA -0.018 4.333 4.350 0.001 0.000 0.272 63 E C -1.285 175.444 176.600 0.214 0.000 1.138 63 E CA -0.245 56.329 56.400 0.289 0.000 0.915 63 E CB 0.509 30.373 29.700 0.273 0.000 1.028 63 E HN 0.499 nan 8.360 nan 0.000 0.423 64 W N 6.731 128.017 121.300 -0.024 0.000 2.413 64 W HA 0.176 4.837 4.660 0.001 0.000 0.308 64 W C -0.969 175.442 176.519 -0.179 0.000 0.997 64 W CA -1.387 55.899 57.345 -0.097 0.000 1.447 64 W CB 0.397 29.825 29.460 -0.053 0.000 1.263 64 W HN 0.488 nan 8.180 nan 0.000 0.416 65 Q N 6.814 126.529 119.800 -0.141 0.000 2.371 65 Q HA 0.049 4.389 4.340 0.001 0.000 0.254 65 Q C 0.013 175.887 176.000 -0.209 0.000 1.264 65 Q CA 0.090 55.641 55.803 -0.421 0.000 0.904 65 Q CB 0.099 28.512 28.738 -0.542 0.000 1.507 65 Q HN 0.749 nan 8.270 nan 0.000 0.495 66 I N 2.522 122.760 120.570 -0.554 0.000 2.945 66 I HA 0.202 4.372 4.170 0.001 0.000 0.292 66 I C -0.508 175.579 176.117 -0.050 0.000 1.093 66 I CA 0.024 60.985 61.300 -0.564 0.000 1.336 66 I CB 1.138 38.520 38.000 -1.031 0.000 1.435 66 I HN 0.686 nan 8.210 nan 0.000 0.593 67 S N 3.368 119.005 115.700 -0.106 0.000 2.911 67 S HA 0.420 4.891 4.470 0.001 0.000 0.319 67 S C -0.736 173.680 174.600 -0.307 0.000 1.154 67 S CA -0.341 57.796 58.200 -0.104 0.000 0.857 67 S CB 1.237 64.390 63.200 -0.078 0.000 1.279 67 S HN 0.726 nan 8.310 nan 0.000 0.593 68 Y N -1.700 118.318 120.300 -0.469 0.000 2.666 68 Y HA 0.836 5.387 4.550 0.001 0.000 0.260 68 Y C -0.327 175.230 175.900 -0.573 0.000 1.089 68 Y CA -0.436 57.307 58.100 -0.594 0.000 1.246 68 Y CB -0.019 37.934 38.460 -0.845 0.000 1.353 68 Y HN 0.800 nan 8.280 nan 0.000 0.558 69 A N 1.247 123.760 122.820 -0.511 0.000 2.604 69 A HA 0.828 5.148 4.320 0.001 0.000 0.295 69 A C -1.642 175.845 177.584 -0.163 0.000 1.067 69 A CA -0.986 50.775 52.037 -0.461 0.000 0.683 69 A CB 1.653 20.087 19.000 -0.943 0.000 1.281 69 A HN 0.216 nan 8.150 nan 0.000 0.407 70 R N 1.613 121.973 120.500 -0.232 0.000 2.545 70 R HA 0.514 4.854 4.340 0.001 0.000 0.289 70 R C -1.271 174.882 176.300 -0.244 0.000 1.327 70 R CA 0.079 55.940 56.100 -0.398 0.000 1.040 70 R CB -0.188 29.653 30.300 -0.765 0.000 1.176 70 R HN 0.692 nan 8.270 nan 0.000 0.518 71 D N 3.547 123.829 120.400 -0.196 0.000 2.809 71 D HA -0.136 4.504 4.640 0.001 0.000 0.234 71 D C 0.226 176.480 176.300 -0.077 0.000 1.111 71 D CA 1.586 55.513 54.000 -0.122 0.000 0.726 71 D CB -1.280 39.455 40.800 -0.108 0.000 1.089 71 D HN 1.108 nan 8.370 nan 0.000 0.436 72 G N 0.403 109.148 108.800 -0.092 0.000 2.272 72 G HA2 -0.320 3.641 3.960 0.001 0.000 0.280 72 G HA3 -0.320 3.641 3.960 0.001 0.000 0.280 72 G C -0.066 174.873 174.900 0.065 0.000 1.067 72 G CA 0.707 45.804 45.100 -0.005 0.000 0.902 72 G HN 0.468 nan 8.290 nan 0.000 0.500 73 K N -0.360 120.045 120.400 0.009 0.000 2.690 73 K HA 0.312 4.632 4.320 0.001 0.000 0.243 73 K C -0.569 176.086 176.600 0.092 0.000 0.982 73 K CA -0.896 55.450 56.287 0.098 0.000 0.955 73 K CB 1.060 33.579 32.500 0.032 0.000 1.185 73 K HN 0.118 nan 8.250 nan 0.000 0.467 74 Y N 1.631 121.952 120.300 0.035 0.000 3.096 74 Y HA 0.010 4.561 4.550 0.001 0.000 0.377 74 Y C 0.139 176.067 175.900 0.046 0.000 1.107 74 Y CA 0.183 58.278 58.100 -0.009 0.000 2.045 74 Y CB -0.176 38.261 38.460 -0.040 0.000 2.203 74 Y HN 0.518 nan 8.280 nan 0.000 0.408 75 D N -0.382 120.116 120.400 0.164 0.000 2.940 75 D HA 0.035 4.676 4.640 0.001 0.000 0.366 75 D C -1.467 174.948 176.300 0.192 0.000 1.446 75 D CA -0.151 53.954 54.000 0.175 0.000 0.780 75 D CB -0.106 40.794 40.800 0.166 0.000 1.206 75 D HN 0.140 nan 8.370 nan 0.000 0.454 76 Y N 1.325 121.609 120.300 -0.027 0.000 2.376 76 Y HA 0.351 4.902 4.550 0.001 0.000 0.340 76 Y C 1.161 177.062 175.900 0.001 0.000 0.965 76 Y CA -0.935 57.147 58.100 -0.030 0.000 1.078 76 Y CB 0.863 39.263 38.460 -0.100 0.000 1.193 76 Y HN 0.034 nan 8.280 nan 0.000 0.452 77 E N 1.890 121.923 120.200 -0.278 0.000 3.499 77 E HA -0.444 3.906 4.350 0.001 0.000 0.467 77 E C 1.130 177.703 176.600 -0.045 0.000 1.639 77 E CA 2.178 58.467 56.400 -0.186 0.000 1.244 77 E CB -1.024 28.440 29.700 -0.393 0.000 1.281 77 E HN 0.657 nan 8.360 nan 0.000 0.415 78 L N 1.646 122.796 121.223 -0.121 0.000 1.944 78 L HA -0.235 4.106 4.340 0.001 0.000 0.218 78 L C 2.766 179.619 176.870 -0.027 0.000 1.075 78 L CA 3.229 58.025 54.840 -0.074 0.000 0.767 78 L CB -0.969 40.996 42.059 -0.156 0.000 0.890 78 L HN 0.595 nan 8.230 nan 0.000 0.434 79 S N -0.244 115.362 115.700 -0.157 0.000 2.414 79 S HA -0.419 4.052 4.470 0.001 0.000 0.241 79 S C 2.144 176.852 174.600 0.179 0.000 1.079 79 S CA 2.000 60.052 58.200 -0.248 0.000 1.087 79 S CB -0.991 61.940 63.200 -0.448 0.000 0.927 79 S HN 0.656 nan 8.310 nan 0.000 0.456 80 R N 1.260 121.836 120.500 0.126 0.000 2.062 80 R HA 0.040 4.381 4.340 0.001 0.000 0.231 80 R C 2.575 178.983 176.300 0.181 0.000 1.136 80 R CA 1.722 57.927 56.100 0.175 0.000 0.948 80 R CB -0.497 29.887 30.300 0.140 0.000 0.845 80 R HN 0.531 nan 8.270 nan 0.000 0.430 81 M N 0.440 120.131 119.600 0.152 0.000 2.144 81 M HA -0.181 4.299 4.480 0.001 0.000 0.260 81 M C 2.200 178.606 176.300 0.177 0.000 1.067 81 M CA 1.659 57.051 55.300 0.153 0.000 1.095 81 M CB -0.313 32.370 32.600 0.138 0.000 1.365 81 M HN 0.058 nan 8.290 nan 0.000 0.406 82 V N 0.217 120.264 119.914 0.220 0.000 2.216 82 V HA -0.286 3.834 4.120 0.001 0.000 0.243 82 V C 2.450 178.695 176.094 0.250 0.000 1.044 82 V CA 2.196 64.649 62.300 0.255 0.000 0.995 82 V CB -0.842 31.239 31.823 0.429 0.000 0.633 82 V HN 0.470 nan 8.190 nan 0.000 0.446 83 R N -0.364 120.324 120.500 0.312 0.000 2.103 83 R HA -0.214 4.127 4.340 0.001 0.000 0.242 83 R C 2.362 178.765 176.300 0.171 0.000 1.142 83 R CA 2.124 58.363 56.100 0.232 0.000 0.960 83 R CB -0.373 30.094 30.300 0.277 0.000 0.858 83 R HN 0.537 nan 8.270 nan 0.000 0.439 84 L N -0.028 121.293 121.223 0.163 0.000 2.005 84 L HA -0.080 4.261 4.340 0.001 0.000 0.207 84 L C 2.417 179.357 176.870 0.116 0.000 1.072 84 L CA 1.622 56.524 54.840 0.103 0.000 0.744 84 L CB -0.453 41.659 42.059 0.088 0.000 0.895 84 L HN 0.307 nan 8.230 nan 0.000 0.433 85 A N -1.152 121.770 122.820 0.170 0.000 1.978 85 A HA -0.309 4.012 4.320 0.001 0.000 0.220 85 A C 2.140 179.858 177.584 0.224 0.000 1.170 85 A CA 1.897 54.054 52.037 0.202 0.000 0.636 85 A CB -1.060 18.047 19.000 0.178 0.000 0.810 85 A HN 0.773 nan 8.150 nan 0.000 0.448 86 H N 0.176 119.301 119.070 0.092 0.000 2.256 86 H HA -0.160 4.397 4.556 0.001 0.000 0.301 86 H C 2.214 177.580 175.328 0.063 0.000 1.062 86 H CA 1.500 57.588 56.048 0.066 0.000 1.283 86 H CB -0.256 29.525 29.762 0.031 0.000 1.379 86 H HN 0.676 nan 8.280 nan 0.000 0.493 87 E N -0.022 120.058 120.200 -0.199 0.000 2.208 87 E HA -0.284 4.067 4.350 0.001 0.000 0.202 87 E C 1.211 177.708 176.600 -0.172 0.000 1.014 87 E CA 1.972 58.199 56.400 -0.288 0.000 0.819 87 E CB -0.443 29.165 29.700 -0.153 0.000 0.735 87 E HN 0.650 nan 8.360 nan 0.000 0.469 88 H N -0.837 118.106 119.070 -0.212 0.000 2.539 88 H HA 0.276 4.833 4.556 0.001 0.000 0.269 88 H C 1.184 176.454 175.328 -0.096 0.000 0.980 88 H CA 0.625 56.487 56.048 -0.309 0.000 1.152 88 H CB 1.206 30.476 29.762 -0.821 0.000 1.407 88 H HN 0.461 nan 8.280 nan 0.000 0.564 89 G N 0.339 109.203 108.800 0.107 0.000 2.659 89 G HA2 -0.371 3.590 3.960 0.001 0.000 0.212 89 G HA3 -0.371 3.590 3.960 0.001 0.000 0.212 89 G C 1.293 176.293 174.900 0.167 0.000 1.226 89 G CA 0.289 45.472 45.100 0.139 0.000 0.739 89 G HN 0.238 nan 8.290 nan 0.000 0.528 90 I N 0.881 121.570 120.570 0.199 0.000 2.210 90 I HA -0.157 4.013 4.170 0.001 0.000 0.249 90 I C 1.450 177.641 176.117 0.123 0.000 1.047 90 I CA 1.892 63.294 61.300 0.170 0.000 1.323 90 I CB -0.329 37.794 38.000 0.204 0.000 1.017 90 I HN 0.424 nan 8.210 nan 0.000 0.427 91 L N 1.564 122.867 121.223 0.134 0.000 2.360 91 L HA 0.314 4.655 4.340 0.001 0.000 0.265 91 L C 0.632 177.541 176.870 0.064 0.000 1.066 91 L CA -0.564 54.324 54.840 0.080 0.000 0.929 91 L CB -0.295 41.806 42.059 0.070 0.000 1.306 91 L HN 0.278 nan 8.230 nan 0.000 0.434 92 T N 0.130 114.722 114.554 0.063 0.000 2.923 92 T HA -0.138 4.212 4.350 0.001 0.000 0.320 92 T C 1.153 175.866 174.700 0.022 0.000 1.074 92 T CA 0.890 63.037 62.100 0.078 0.000 1.131 92 T CB 0.115 69.027 68.868 0.073 0.000 1.058 92 T HN 0.582 nan 8.240 nan 0.000 0.535 93 Y N 4.259 124.523 120.300 -0.060 0.000 1.993 93 Y HA -0.343 4.207 4.550 0.001 0.000 0.267 93 Y C 2.251 178.083 175.900 -0.113 0.000 1.155 93 Y CA 2.683 60.695 58.100 -0.148 0.000 1.105 93 Y CB -0.859 37.567 38.460 -0.056 0.000 0.960 93 Y HN 0.906 nan 8.280 nan 0.000 0.486 94 N N -0.439 118.229 118.700 -0.054 0.000 2.573 94 N HA -0.149 4.592 4.740 0.001 0.000 0.187 94 N C 1.197 176.670 175.510 -0.062 0.000 1.107 94 N CA 1.117 54.087 53.050 -0.134 0.000 0.918 94 N CB -0.536 38.051 38.487 0.167 0.000 0.966 94 N HN 0.431 nan 8.380 nan 0.000 0.448 95 D N 0.514 120.868 120.400 -0.077 0.000 2.309 95 D HA -0.027 4.614 4.640 0.001 0.000 0.212 95 D C 1.294 177.534 176.300 -0.100 0.000 0.968 95 D CA 0.619 54.586 54.000 -0.055 0.000 0.882 95 D CB 0.088 40.864 40.800 -0.040 0.000 0.918 95 D HN 0.461 nan 8.370 nan 0.000 0.503 96 I N -0.623 119.830 120.570 -0.195 0.000 3.228 96 I HA -0.154 4.016 4.170 0.001 0.000 0.279 96 I C 1.737 177.774 176.117 -0.133 0.000 1.221 96 I CA 0.083 61.258 61.300 -0.208 0.000 1.458 96 I CB 0.039 37.824 38.000 -0.359 0.000 1.105 96 I HN -0.057 nan 8.210 nan 0.000 0.445 97 Y N 1.898 122.023 120.300 -0.292 0.000 2.365 97 Y HA -0.125 4.425 4.550 0.001 0.000 0.293 97 Y C 2.278 178.129 175.900 -0.081 0.000 1.119 97 Y CA 1.229 59.215 58.100 -0.191 0.000 1.203 97 Y CB 0.038 38.388 38.460 -0.183 0.000 1.026 97 Y HN 0.054 nan 8.280 nan 0.000 0.549 98 E N 0.558 120.751 120.200 -0.013 0.000 2.000 98 E HA -0.210 4.140 4.350 0.001 0.000 0.199 98 E C 2.167 178.745 176.600 -0.036 0.000 1.011 98 E CA 2.256 58.636 56.400 -0.033 0.000 0.836 98 E CB -0.788 28.904 29.700 -0.012 0.000 0.778 98 E HN 0.481 nan 8.360 nan 0.000 0.462 99 L N 0.282 121.481 121.223 -0.040 0.000 2.129 99 L HA -0.228 4.112 4.340 0.001 0.000 0.212 99 L C 2.649 179.566 176.870 0.079 0.000 1.087 99 L CA 0.821 55.654 54.840 -0.012 0.000 0.757 99 L CB -0.566 41.455 42.059 -0.063 0.000 0.896 99 L HN 0.214 nan 8.230 nan 0.000 0.434 100 L N -0.156 121.051 121.223 -0.028 0.000 1.994 100 L HA -0.247 4.093 4.340 0.001 0.000 0.208 100 L C 2.799 179.606 176.870 -0.105 0.000 1.071 100 L CA 1.604 56.405 54.840 -0.066 0.000 0.745 100 L CB -0.317 41.664 42.059 -0.130 0.000 0.892 100 L HN 0.236 nan 8.230 nan 0.000 0.431 101 K N -0.704 119.554 120.400 -0.236 0.000 2.009 101 K HA -0.266 4.054 4.320 0.001 0.000 0.210 101 K C 1.995 178.564 176.600 -0.051 0.000 1.049 101 K CA 1.982 58.142 56.287 -0.212 0.000 0.929 101 K CB -0.555 31.799 32.500 -0.243 0.000 0.714 101 K HN 0.107 nan 8.250 nan 0.000 0.440 102 F N 1.923 121.806 119.950 -0.111 0.000 2.032 102 F HA -0.371 4.157 4.527 0.001 0.000 0.297 102 F C 2.251 178.033 175.800 -0.029 0.000 1.125 102 F CA 2.080 60.046 58.000 -0.056 0.000 1.202 102 F CB -0.588 38.389 39.000 -0.038 0.000 0.958 102 F HN 0.047 nan 8.300 nan 0.000 0.491 103 A N -0.321 122.591 122.820 0.153 0.000 2.024 103 A HA -0.216 4.105 4.320 0.001 0.000 0.220 103 A C 1.770 179.321 177.584 -0.054 0.000 1.164 103 A CA 1.922 53.991 52.037 0.054 0.000 0.643 103 A CB -0.991 18.115 19.000 0.178 0.000 0.806 103 A HN 0.604 nan 8.150 nan 0.000 0.451 104 D N -0.225 120.134 120.400 -0.069 0.000 2.363 104 D HA -0.044 4.596 4.640 0.001 0.000 0.220 104 D C 0.713 176.947 176.300 -0.110 0.000 0.994 104 D CA 0.650 54.608 54.000 -0.071 0.000 0.890 104 D CB -0.028 40.726 40.800 -0.076 0.000 0.906 104 D HN 0.480 nan 8.370 nan 0.000 0.530 105 D N -0.034 120.249 120.400 -0.195 0.000 2.490 105 D HA -0.001 4.639 4.640 0.001 0.000 0.244 105 D C 0.707 176.855 176.300 -0.253 0.000 0.979 105 D CA 0.177 54.045 54.000 -0.219 0.000 0.924 105 D CB 0.827 41.465 40.800 -0.269 0.000 1.075 105 D HN -0.059 nan 8.370 nan 0.000 0.488 106 V N 3.051 122.746 119.914 -0.365 0.000 2.442 106 V HA -0.074 4.047 4.120 0.001 0.000 0.272 106 V C 1.312 177.266 176.094 -0.234 0.000 0.989 106 V CA 0.889 62.998 62.300 -0.319 0.000 1.123 106 V CB 0.082 31.720 31.823 -0.310 0.000 1.008 106 V HN 0.047 nan 8.190 nan 0.000 0.469 107 K N 2.281 122.502 120.400 -0.299 0.000 2.373 107 K HA 0.256 4.577 4.320 0.001 0.000 0.202 107 K C 0.214 176.458 176.600 -0.593 0.000 1.025 107 K CA -0.017 56.072 56.287 -0.331 0.000 1.115 107 K CB 0.733 33.124 32.500 -0.181 0.000 0.858 107 K HN 0.586 nan 8.250 nan 0.000 0.525 108 S N 0.467 115.736 115.700 -0.718 0.000 2.557 108 S HA 0.487 4.958 4.470 0.001 0.000 0.291 108 S C -1.370 172.790 174.600 -0.734 0.000 1.116 108 S CA -0.667 57.133 58.200 -0.667 0.000 0.992 108 S CB 0.765 63.781 63.200 -0.306 0.000 1.028 108 S HN 0.059 nan 8.310 nan 0.000 0.484 109 Y N 1.530 121.822 120.300 -0.013 0.000 2.468 109 Y HA 0.439 4.990 4.550 0.001 0.000 0.342 109 Y C 0.793 176.681 175.900 -0.019 0.000 1.021 109 Y CA -1.335 56.760 58.100 -0.008 0.000 1.079 109 Y CB 0.630 39.093 38.460 0.006 0.000 1.226 109 Y HN 0.499 nan 8.280 nan 0.000 0.460 110 L N 1.269 122.561 121.223 0.115 0.000 2.187 110 L HA -0.141 4.200 4.340 0.001 0.000 0.213 110 L C 1.649 178.539 176.870 0.033 0.000 1.100 110 L CA 1.831 56.696 54.840 0.041 0.000 0.765 110 L CB -0.562 41.505 42.059 0.014 0.000 0.904 110 L HN 0.786 nan 8.230 nan 0.000 0.437 111 E N -0.844 119.394 120.200 0.064 0.000 2.204 111 E HA -0.195 4.156 4.350 0.001 0.000 0.194 111 E C 1.628 178.255 176.600 0.046 0.000 0.989 111 E CA 0.895 57.320 56.400 0.043 0.000 0.824 111 E CB -0.021 29.707 29.700 0.046 0.000 0.756 111 E HN 0.607 nan 8.360 nan 0.000 0.477 112 D N 1.059 121.504 120.400 0.074 0.000 2.104 112 D HA -0.178 4.462 4.640 0.001 0.000 0.194 112 D C 1.773 178.072 176.300 -0.001 0.000 0.994 112 D CA 1.146 55.172 54.000 0.043 0.000 0.830 112 D CB -0.015 40.799 40.800 0.025 0.000 0.959 112 D HN 0.151 nan 8.370 nan 0.000 0.452 113 K N 0.461 120.852 120.400 -0.015 0.000 2.034 113 K HA -0.077 4.244 4.320 0.001 0.000 0.214 113 K C 1.413 177.977 176.600 -0.061 0.000 1.051 113 K CA 1.122 57.385 56.287 -0.040 0.000 0.931 113 K CB -0.420 32.056 32.500 -0.041 0.000 0.715 113 K HN 0.270 nan 8.250 nan 0.000 0.446 114 G N 0.738 109.497 108.800 -0.069 0.000 2.855 114 G HA2 -0.243 3.718 3.960 0.001 0.000 0.352 114 G HA3 -0.243 3.718 3.960 0.001 0.000 0.352 114 G C -0.741 174.038 174.900 -0.202 0.000 1.415 114 G CA -0.500 44.533 45.100 -0.112 0.000 0.871 114 G HN 0.170 nan 8.290 nan 0.000 0.543 115 I N 0.295 120.684 120.570 -0.301 0.000 2.354 115 I HA 0.716 4.887 4.170 0.001 0.000 0.292 115 I C 0.498 176.410 176.117 -0.343 0.000 0.989 115 I CA -0.427 60.571 61.300 -0.503 0.000 1.188 115 I CB 1.882 39.344 38.000 -0.896 0.000 1.342 115 I HN 0.578 nan 8.210 nan 0.000 0.457 116 R N 3.646 123.972 120.500 -0.290 0.000 2.740 116 R HA 0.592 4.932 4.340 0.001 0.000 0.282 116 R C -0.626 175.588 176.300 -0.143 0.000 0.969 116 R CA -0.902 55.093 56.100 -0.176 0.000 0.918 116 R CB 1.747 31.973 30.300 -0.125 0.000 1.175 116 R HN 0.469 nan 8.270 nan 0.000 0.464 117 R N 2.092 122.546 120.500 -0.076 0.000 2.247 117 R HA 0.190 4.530 4.340 0.001 0.000 0.329 117 R C -0.827 175.444 176.300 -0.049 0.000 1.014 117 R CA -0.400 55.694 56.100 -0.009 0.000 0.907 117 R CB 0.693 31.041 30.300 0.081 0.000 1.146 117 R HN 0.495 nan 8.270 nan 0.000 0.499 118 E N 2.017 122.171 120.200 -0.076 0.000 2.259 118 E HA -0.005 4.346 4.350 0.001 0.000 0.281 118 E C -0.524 175.894 176.600 -0.303 0.000 1.037 118 E CA -0.067 56.245 56.400 -0.146 0.000 0.854 118 E CB 1.873 31.513 29.700 -0.099 0.000 1.051 118 E HN 0.412 nan 8.360 nan 0.000 0.409 119 S N 3.430 118.837 115.700 -0.488 0.000 3.729 119 S HA 0.118 4.588 4.470 0.001 0.000 0.235 119 S C 0.037 174.341 174.600 -0.493 0.000 1.367 119 S CA -0.539 57.088 58.200 -0.954 0.000 0.907 119 S CB -0.430 62.220 63.200 -0.917 0.000 1.471 119 S HN 0.336 nan 8.310 nan 0.000 0.476 120 T N 3.732 118.111 114.554 -0.292 0.000 2.663 120 T HA 0.060 4.410 4.350 0.001 0.000 0.325 120 T C 0.767 175.426 174.700 -0.069 0.000 1.059 120 T CA -0.052 61.980 62.100 -0.113 0.000 1.039 120 T CB 0.074 68.927 68.868 -0.024 0.000 0.996 120 T HN 0.621 nan 8.240 nan 0.000 0.539 121 N N -0.145 118.542 118.700 -0.021 0.000 2.282 121 N HA 0.166 4.906 4.740 0.001 0.000 0.240 121 N C 0.013 175.541 175.510 0.029 0.000 1.182 121 N CA -0.146 52.910 53.050 0.010 0.000 0.874 121 N CB 0.566 39.048 38.487 -0.008 0.000 1.126 121 N HN 0.548 nan 8.380 nan 0.000 0.516 122 E N 0.785 121.009 120.200 0.040 0.000 2.605 122 E HA 0.179 4.530 4.350 0.001 0.000 0.255 122 E C -0.174 176.459 176.600 0.056 0.000 1.369 122 E CA 0.081 56.503 56.400 0.036 0.000 1.017 122 E CB 0.731 30.454 29.700 0.038 0.000 1.086 122 E HN 0.093 nan 8.360 nan 0.000 0.605 123 E N 0.445 120.667 120.200 0.037 0.000 2.347 123 E HA 0.233 4.584 4.350 0.001 0.000 0.285 123 E C -2.036 174.578 176.600 0.023 0.000 0.925 123 E CA -0.585 55.845 56.400 0.051 0.000 0.779 123 E CB 1.395 31.113 29.700 0.031 0.000 1.233 123 E HN 0.164 nan 8.360 nan 0.000 0.414 124 L N 5.428 126.706 121.223 0.093 0.000 2.294 124 L HA 0.352 4.693 4.340 0.001 0.000 0.283 124 L C -0.856 176.142 176.870 0.213 0.000 1.015 124 L CA -0.075 54.809 54.840 0.074 0.000 0.831 124 L CB 0.094 42.230 42.059 0.128 0.000 1.217 124 L HN 0.677 nan 8.230 nan 0.000 0.420 125 Y N 4.767 125.133 120.300 0.109 0.000 3.305 125 Y HA -0.166 4.385 4.550 0.001 0.000 0.214 125 Y C 1.582 177.606 175.900 0.208 0.000 1.185 125 Y CA 1.474 59.648 58.100 0.123 0.000 1.326 125 Y CB -1.496 37.014 38.460 0.083 0.000 1.367 125 Y HN 0.927 nan 8.280 nan 0.000 0.588 126 G N -2.365 106.584 108.800 0.249 0.000 2.213 126 G HA2 -0.296 3.665 3.960 0.001 0.000 0.226 126 G HA3 -0.296 3.665 3.960 0.001 0.000 0.226 126 G C 0.016 174.974 174.900 0.097 0.000 0.992 126 G CA -0.204 44.995 45.100 0.164 0.000 0.632 126 G HN 0.363 nan 8.290 nan 0.000 0.511 127 F N 2.361 122.343 119.950 0.055 0.000 2.391 127 F HA 0.395 4.923 4.527 0.001 0.000 0.359 127 F C 0.866 176.681 175.800 0.024 0.000 1.122 127 F CA -0.744 57.276 58.000 0.032 0.000 1.120 127 F CB 0.818 39.842 39.000 0.040 0.000 1.142 127 F HN 0.022 nan 8.300 nan 0.000 0.483 128 N N 4.789 123.534 118.700 0.075 0.000 2.434 128 N HA 0.184 4.925 4.740 0.001 0.000 0.268 128 N C -0.565 175.017 175.510 0.120 0.000 1.256 128 N CA -0.348 52.761 53.050 0.099 0.000 0.914 128 N CB 0.592 39.117 38.487 0.063 0.000 1.088 128 N HN 0.435 nan 8.380 nan 0.000 0.478 129 I N 1.024 121.717 120.570 0.205 0.000 2.525 129 I HA 0.446 4.616 4.170 0.001 0.000 0.301 129 I C -1.005 175.413 176.117 0.501 0.000 0.992 129 I CA -0.450 60.985 61.300 0.225 0.000 1.162 129 I CB 0.795 38.888 38.000 0.155 0.000 1.332 129 I HN 0.440 nan 8.210 nan 0.000 0.458 130 Y N 2.009 122.335 120.300 0.044 0.000 3.123 130 Y HA 0.698 5.249 4.550 0.001 0.000 0.305 130 Y C -0.294 175.622 175.900 0.025 0.000 1.560 130 Y CA -1.219 56.897 58.100 0.028 0.000 1.048 130 Y CB 1.510 39.985 38.460 0.025 0.000 1.380 130 Y HN 0.490 nan 8.280 nan 0.000 0.618 131 E N 0.320 120.642 120.200 0.203 0.000 2.354 131 E HA 0.207 4.558 4.350 0.001 0.000 0.283 131 E C -2.265 174.381 176.600 0.077 0.000 0.938 131 E CA -0.734 55.730 56.400 0.107 0.000 0.777 131 E CB 2.352 32.082 29.700 0.049 0.000 1.222 131 E HN 0.369 nan 8.360 nan 0.000 0.423 132 D N 1.315 121.759 120.400 0.073 0.000 2.375 132 D HA 0.430 5.071 4.640 0.001 0.000 0.247 132 D C -1.037 175.257 176.300 -0.009 0.000 1.061 132 D CA -0.383 53.623 54.000 0.009 0.000 0.834 132 D CB 2.045 42.891 40.800 0.076 0.000 1.247 132 D HN 0.034 nan 8.370 nan 0.000 0.489 133 V N 2.335 122.159 119.914 -0.150 0.000 2.495 133 V HA 0.433 4.553 4.120 0.001 0.000 0.298 133 V C -0.895 175.026 176.094 -0.289 0.000 1.031 133 V CA -0.848 61.387 62.300 -0.109 0.000 0.871 133 V CB 1.066 32.837 31.823 -0.087 0.000 0.988 133 V HN 0.404 nan 8.190 nan 0.000 0.432 134 Y N 4.823 125.077 120.300 -0.076 0.000 2.328 134 Y HA 0.512 5.062 4.550 0.001 0.000 0.336 134 Y C -1.944 173.907 175.900 -0.083 0.000 0.960 134 Y CA -2.215 55.824 58.100 -0.102 0.000 1.134 134 Y CB 2.233 40.634 38.460 -0.098 0.000 1.166 134 Y HN 0.482 nan 8.280 nan 0.000 0.464 135 P HA 0.137 nan 4.420 nan 0.000 0.279 135 P C -0.308 176.994 177.300 0.002 0.000 1.318 135 P CA 0.027 63.123 63.100 -0.005 0.000 0.819 135 P CB 0.793 32.471 31.700 -0.036 0.000 0.927 136 V N 1.073 120.983 119.914 -0.006 0.000 3.553 136 V HA 0.988 5.108 4.120 0.001 0.000 0.287 136 V C -0.146 175.930 176.094 -0.031 0.000 1.111 136 V CA -1.012 61.269 62.300 -0.031 0.000 0.950 136 V CB 0.744 32.538 31.823 -0.048 0.000 1.243 136 V HN 0.647 nan 8.190 nan 0.000 0.443 137 A N 0.214 123.010 122.820 -0.039 0.000 2.171 137 A HA 0.520 4.841 4.320 0.001 0.000 0.303 137 A C -0.659 176.911 177.584 -0.023 0.000 1.009 137 A CA -0.699 51.324 52.037 -0.025 0.000 1.015 137 A CB 0.167 19.155 19.000 -0.020 0.000 1.372 137 A HN 0.828 nan 8.150 nan 0.000 0.355 138 K N 0.833 121.228 120.400 -0.008 0.000 2.240 138 K HA 0.807 5.128 4.320 0.001 0.000 0.237 138 K C -0.302 176.308 176.600 0.017 0.000 1.027 138 K CA -0.825 55.469 56.287 0.012 0.000 0.937 138 K CB 0.758 33.279 32.500 0.035 0.000 1.171 138 K HN 0.366 nan 8.250 nan 0.000 0.479 139 K N 2.427 122.844 120.400 0.029 0.000 2.536 139 K HA 0.026 4.347 4.320 0.001 0.000 0.335 139 K C -2.003 174.598 176.600 0.002 0.000 1.390 139 K CA -0.228 56.063 56.287 0.008 0.000 1.083 139 K CB 0.678 33.176 32.500 -0.004 0.000 1.416 139 K HN 0.687 nan 8.250 nan 0.000 0.509 140 E N 4.372 124.561 120.200 -0.018 0.000 2.130 140 E HA 0.313 4.664 4.350 0.001 0.000 0.284 140 E C -0.487 176.000 176.600 -0.188 0.000 1.018 140 E CA -0.616 55.702 56.400 -0.136 0.000 0.817 140 E CB 0.672 30.264 29.700 -0.179 0.000 1.078 140 E HN 0.335 nan 8.360 nan 0.000 0.396 141 L N 6.235 127.342 121.223 -0.193 0.000 2.483 141 L HA 0.129 4.470 4.340 0.001 0.000 0.275 141 L C -1.189 175.587 176.870 -0.157 0.000 1.220 141 L CA -1.053 53.703 54.840 -0.140 0.000 0.833 141 L CB 0.285 42.289 42.059 -0.091 0.000 1.102 141 L HN 0.708 nan 8.230 nan 0.000 0.490 142 P HA -0.054 nan 4.420 nan 0.000 0.225 142 P C 1.105 178.363 177.300 -0.070 0.000 1.156 142 P CA 0.775 63.826 63.100 -0.082 0.000 0.787 142 P CB 0.391 32.059 31.700 -0.053 0.000 0.802 143 S N -0.773 114.894 115.700 -0.055 0.000 2.428 143 S HA 0.133 4.603 4.470 0.001 0.000 0.230 143 S C 1.783 176.363 174.600 -0.032 0.000 1.014 143 S CA 1.552 59.738 58.200 -0.023 0.000 0.957 143 S CB -0.433 62.776 63.200 0.016 0.000 0.784 143 S HN 0.443 nan 8.310 nan 0.000 0.499 144 G N 0.725 109.467 108.800 -0.097 0.000 2.935 144 G HA2 -0.096 3.865 3.960 0.001 0.000 0.213 144 G HA3 -0.096 3.865 3.960 0.001 0.000 0.213 144 G C -0.117 174.629 174.900 -0.257 0.000 0.984 144 G CA -0.165 44.853 45.100 -0.137 0.000 0.790 144 G HN 0.458 nan 8.290 nan 0.000 0.538 145 E N 0.545 120.605 120.200 -0.232 0.000 2.284 145 E HA 0.818 5.169 4.350 0.001 0.000 0.255 145 E C -0.727 175.593 176.600 -0.467 0.000 1.052 145 E CA -0.693 55.569 56.400 -0.229 0.000 0.904 145 E CB 1.109 30.803 29.700 -0.010 0.000 1.217 145 E HN 0.143 nan 8.360 nan 0.000 0.438 146 F N -1.053 118.842 119.950 -0.093 0.000 2.712 146 F HA 0.648 5.176 4.527 0.001 0.000 0.367 146 F C 0.053 175.812 175.800 -0.068 0.000 1.132 146 F CA -1.173 56.771 58.000 -0.094 0.000 1.066 146 F CB 1.169 40.078 39.000 -0.152 0.000 1.416 146 F HN 0.233 nan 8.300 nan 0.000 0.515 147 I N 0.224 120.889 120.570 0.159 0.000 2.702 147 I HA 0.514 4.684 4.170 0.001 0.000 0.287 147 I C -0.767 175.375 176.117 0.041 0.000 1.342 147 I CA -0.512 60.829 61.300 0.068 0.000 1.063 147 I CB 1.985 39.996 38.000 0.018 0.000 1.331 147 I HN 0.704 nan 8.210 nan 0.000 0.427 148 G N 5.795 114.610 108.800 0.025 0.000 2.524 148 G HA2 0.844 4.805 3.960 0.001 0.000 0.310 148 G HA3 0.844 4.805 3.960 0.001 0.000 0.310 148 G C -1.492 173.368 174.900 -0.066 0.000 1.279 148 G CA -0.465 44.616 45.100 -0.032 0.000 0.974 148 G HN 0.304 nan 8.290 nan 0.000 0.484 149 I N 1.019 121.532 120.570 -0.094 0.000 2.465 149 I HA 0.627 4.797 4.170 0.001 0.000 0.291 149 I C 0.364 176.409 176.117 -0.121 0.000 1.014 149 I CA -0.712 60.519 61.300 -0.115 0.000 1.093 149 I CB 1.843 39.776 38.000 -0.111 0.000 1.267 149 I HN 0.553 nan 8.210 nan 0.000 0.431 150 V N 3.672 123.505 119.914 -0.136 0.000 3.076 150 V HA 0.714 4.835 4.120 0.001 0.000 0.311 150 V C -1.810 174.268 176.094 -0.026 0.000 1.346 150 V CA -0.900 61.333 62.300 -0.112 0.000 1.056 150 V CB 2.178 33.869 31.823 -0.219 0.000 1.093 150 V HN 0.370 nan 8.190 nan 0.000 0.468 151 L N 1.408 122.658 121.223 0.044 0.000 2.381 151 L HA 0.811 5.152 4.340 0.001 0.000 0.274 151 L C -0.087 176.970 176.870 0.311 0.000 0.988 151 L CA -0.010 54.943 54.840 0.189 0.000 0.824 151 L CB 1.619 43.794 42.059 0.194 0.000 1.263 151 L HN 0.872 nan 8.230 nan 0.000 0.410 159 G N -1.026 107.764 108.800 -0.018 0.000 3.078 159 G HA2 0.522 4.483 3.960 0.001 0.000 0.131 159 G HA3 0.522 4.483 3.960 0.001 0.000 0.131 159 G C -2.177 172.696 174.900 -0.045 0.000 1.219 159 G CA -0.132 44.980 45.100 0.019 0.000 1.319 159 G HN 0.578 nan 8.290 nan 0.000 0.653 160 Y N 1.451 121.789 120.300 0.064 0.000 2.457 160 Y HA 0.584 5.134 4.550 0.001 0.000 0.343 160 Y C -0.271 175.671 175.900 0.070 0.000 0.994 160 Y CA -0.673 57.474 58.100 0.078 0.000 1.031 160 Y CB 2.447 40.964 38.460 0.095 0.000 1.246 160 Y HN 0.713 nan 8.280 nan 0.000 0.449 161 Q N 1.162 121.120 119.800 0.264 0.000 2.456 161 Q HA 0.648 4.988 4.340 0.001 0.000 0.284 161 Q C -1.396 174.704 176.000 0.168 0.000 1.061 161 Q CA -1.230 54.683 55.803 0.184 0.000 0.799 161 Q CB 2.277 31.100 28.738 0.142 0.000 1.445 161 Q HN 0.473 nan 8.270 nan 0.000 0.411 162 S N 1.797 117.553 115.700 0.093 0.000 2.610 162 S HA 0.811 5.281 4.470 0.001 0.000 0.273 162 S C -0.504 174.124 174.600 0.046 0.000 1.274 162 S CA -0.504 57.705 58.200 0.016 0.000 1.023 162 S CB 0.365 63.490 63.200 -0.125 0.000 0.962 162 S HN 0.643 nan 8.310 nan 0.000 0.523 163 M N 2.327 121.950 119.600 0.038 0.000 2.389 163 M HA 0.393 4.873 4.480 0.001 0.000 0.291 163 M C -1.737 174.613 176.300 0.084 0.000 1.128 163 M CA -0.949 54.427 55.300 0.127 0.000 0.942 163 M CB 0.944 33.698 32.600 0.257 0.000 1.783 163 M HN 0.219 nan 8.290 nan 0.000 0.501 164 V N 2.725 122.599 119.914 -0.067 0.000 2.732 164 V HA 0.432 4.552 4.120 0.001 0.000 0.297 164 V C -0.628 175.595 176.094 0.216 0.000 1.060 164 V CA 0.231 62.452 62.300 -0.132 0.000 1.038 164 V CB 0.948 32.365 31.823 -0.676 0.000 1.003 164 V HN 0.790 nan 8.190 nan 0.000 0.481 165 Y N 1.953 122.181 120.300 -0.120 0.000 2.662 165 Y HA 0.799 5.350 4.550 0.001 0.000 0.335 165 Y C -0.125 175.725 175.900 -0.082 0.000 1.066 165 Y CA -1.083 56.977 58.100 -0.066 0.000 1.116 165 Y CB 2.392 40.843 38.460 -0.015 0.000 1.308 165 Y HN 0.454 nan 8.280 nan 0.000 0.502 166 V N 1.080 121.043 119.914 0.081 0.000 2.950 166 V HA 0.535 4.655 4.120 0.001 0.000 0.295 166 V C -1.681 174.487 176.094 0.123 0.000 1.297 166 V CA -0.671 61.654 62.300 0.042 0.000 0.962 166 V CB 0.938 32.702 31.823 -0.100 0.000 1.081 166 V HN 0.892 nan 8.190 nan 0.000 0.432 167 C N 6.209 125.594 119.300 0.141 0.000 2.562 167 C HA 0.814 5.275 4.460 0.001 0.000 0.332 167 C C -0.325 174.758 174.990 0.154 0.000 1.201 167 C CA -0.736 58.408 59.018 0.211 0.000 1.803 167 C CB 1.257 28.930 27.740 -0.112 0.000 2.328 167 C HN 0.822 nan 8.230 nan 0.000 0.500 168 I N 1.819 122.492 120.570 0.171 0.000 2.586 168 I HA 0.280 4.451 4.170 0.001 0.000 0.288 168 I C -2.668 173.497 176.117 0.079 0.000 1.147 168 I CA -1.572 59.724 61.300 -0.008 0.000 1.047 168 I CB 2.234 40.028 38.000 -0.344 0.000 1.244 168 I HN 0.293 nan 8.210 nan 0.000 0.429 169 P HA 0.081 nan 4.420 nan 0.000 0.265 169 P C 0.558 177.889 177.300 0.052 0.000 1.193 169 P CA -0.217 62.954 63.100 0.119 0.000 0.765 169 P CB 0.617 32.377 31.700 0.101 0.000 0.823 170 L N 2.626 123.863 121.223 0.023 0.000 2.265 170 L HA -0.167 4.173 4.340 0.001 0.000 0.215 170 L C 2.376 179.243 176.870 -0.006 0.000 1.117 170 L CA 2.129 56.945 54.840 -0.041 0.000 0.782 170 L CB -1.850 40.106 42.059 -0.172 0.000 0.914 170 L HN 0.451 nan 8.230 nan 0.000 0.441 171 T N -3.794 110.771 114.554 0.019 0.000 2.849 171 T HA -0.176 4.175 4.350 0.001 0.000 0.270 171 T C 1.691 176.432 174.700 0.068 0.000 1.066 171 T CA 1.559 63.680 62.100 0.035 0.000 1.130 171 T CB -0.385 68.510 68.868 0.045 0.000 0.864 171 T HN 0.270 nan 8.240 nan 0.000 0.481 172 N N 0.578 119.345 118.700 0.112 0.000 2.424 172 N HA 0.212 4.953 4.740 0.001 0.000 0.178 172 N C 0.332 176.014 175.510 0.286 0.000 1.060 172 N CA 0.046 53.224 53.050 0.214 0.000 0.901 172 N CB 0.236 38.942 38.487 0.365 0.000 0.979 172 N HN 0.381 nan 8.380 nan 0.000 0.451 173 V N 1.282 121.316 119.914 0.200 0.000 2.716 173 V HA 0.240 4.360 4.120 0.001 0.000 0.304 173 V C -0.746 175.403 176.094 0.091 0.000 1.053 173 V CA -0.592 61.827 62.300 0.198 0.000 0.984 173 V CB 1.722 33.616 31.823 0.118 0.000 1.021 173 V HN 0.021 nan 8.190 nan 0.000 0.467 174 E N 6.665 126.910 120.200 0.074 0.000 2.207 174 E HA 0.495 4.846 4.350 0.001 0.000 0.270 174 E C -2.410 174.203 176.600 0.022 0.000 0.927 174 E CA -1.944 54.477 56.400 0.034 0.000 0.799 174 E CB 1.602 31.316 29.700 0.023 0.000 1.172 174 E HN 0.535 nan 8.360 nan 0.000 0.404 175 P HA 0.079 nan 4.420 nan 0.000 0.342 175 P C -0.018 177.283 177.300 0.001 0.000 1.369 175 P CA -0.233 62.871 63.100 0.006 0.000 0.800 175 P CB 0.630 32.332 31.700 0.003 0.000 1.884 176 S N -2.551 113.147 115.700 -0.003 0.000 2.709 176 S HA 0.633 5.104 4.470 0.001 0.000 0.302 176 S C 0.387 174.977 174.600 -0.016 0.000 1.127 176 S CA -0.861 57.330 58.200 -0.015 0.000 0.905 176 S CB 0.342 63.538 63.200 -0.006 0.000 1.151 176 S HN 0.290 nan 8.310 nan 0.000 0.510 177 L N 0.984 122.186 121.223 -0.034 0.000 3.886 177 L HA 0.520 4.860 4.340 0.001 0.000 0.194 177 L C 1.497 178.379 176.870 0.018 0.000 1.190 177 L CA -0.088 54.752 54.840 -0.001 0.000 1.103 177 L CB -1.207 40.843 42.059 -0.015 0.000 1.665 177 L HN 0.854 nan 8.230 nan 0.000 0.752 178 A N 0.408 123.232 122.820 0.007 0.000 2.739 178 A HA -0.183 4.137 4.320 0.001 0.000 0.295 178 A C 1.117 178.742 177.584 0.068 0.000 1.477 178 A CA 1.588 53.652 52.037 0.045 0.000 0.931 178 A CB -1.966 17.050 19.000 0.026 0.000 0.959 178 A HN 1.124 nan 8.150 nan 0.000 0.555 179 G N -2.963 105.885 108.800 0.079 0.000 4.111 179 G HA2 0.246 4.207 3.960 0.001 0.000 0.216 179 G HA3 0.246 4.207 3.960 0.001 0.000 0.216 179 G C 0.030 174.956 174.900 0.044 0.000 0.822 179 G CA 0.432 45.563 45.100 0.052 0.000 0.845 179 G HN 0.866 nan 8.290 nan 0.000 0.533 180 R N 1.439 121.974 120.500 0.058 0.000 2.338 180 R HA 0.583 4.924 4.340 0.001 0.000 0.317 180 R C -1.145 175.202 176.300 0.078 0.000 0.968 180 R CA -0.489 55.639 56.100 0.047 0.000 0.849 180 R CB 1.456 31.777 30.300 0.035 0.000 1.128 180 R HN 0.271 nan 8.270 nan 0.000 0.448 181 V N 5.452 125.392 119.914 0.043 0.000 2.220 181 V HA 0.405 4.525 4.120 0.001 0.000 0.265 181 V C 0.098 176.207 176.094 0.025 0.000 1.078 181 V CA -0.476 61.846 62.300 0.038 0.000 0.872 181 V CB 0.424 32.223 31.823 -0.040 0.000 1.121 181 V HN 0.878 nan 8.190 nan 0.000 0.460 182 A N 7.223 130.070 122.820 0.044 0.000 2.603 182 A HA 0.256 4.576 4.320 0.001 0.000 0.235 182 A C 0.714 178.304 177.584 0.010 0.000 1.035 182 A CA 0.660 52.712 52.037 0.024 0.000 0.755 182 A CB 0.097 19.113 19.000 0.027 0.000 0.954 182 A HN 0.886 nan 8.150 nan 0.000 0.511 183 R N 1.338 121.838 120.500 0.000 0.000 2.843 183 R HA 0.606 4.946 4.340 0.001 0.000 0.232 183 R C 0.561 176.856 176.300 -0.008 0.000 1.305 183 R CA -0.946 55.150 56.100 -0.007 0.000 1.096 183 R CB 0.341 30.634 30.300 -0.011 0.000 1.455 183 R HN 0.859 nan 8.270 nan 0.000 0.520 184 R N 0.383 120.875 120.500 -0.012 0.000 3.403 184 R HA -0.299 4.042 4.340 0.001 0.000 0.623 184 R C 0.168 176.460 176.300 -0.013 0.000 0.241 184 R CA 1.769 57.861 56.100 -0.013 0.000 1.918 184 R CB -1.272 29.021 30.300 -0.012 0.000 0.824 184 R HN 0.696 nan 8.270 nan 0.000 0.636 185 N N 1.544 120.235 118.700 -0.015 0.000 2.938 185 N HA 0.054 4.794 4.740 0.001 0.000 0.286 185 N C -0.636 174.864 175.510 -0.017 0.000 1.316 185 N CA 0.264 53.303 53.050 -0.018 0.000 1.063 185 N CB -0.222 38.254 38.487 -0.018 0.000 1.388 185 N HN 0.283 nan 8.380 nan 0.000 0.545 186 E N 0.079 120.271 120.200 -0.013 0.000 2.414 186 E HA 0.134 4.485 4.350 0.001 0.000 0.263 186 E C -0.788 175.801 176.600 -0.018 0.000 1.000 186 E CA 0.008 56.402 56.400 -0.010 0.000 0.914 186 E CB 0.517 30.216 29.700 -0.001 0.000 0.948 186 E HN -0.065 nan 8.360 nan 0.000 0.444 187 V N 5.376 125.279 119.914 -0.019 0.000 2.760 187 V HA 0.437 4.557 4.120 0.001 0.000 0.309 187 V C -0.683 175.399 176.094 -0.019 0.000 1.077 187 V CA -0.644 61.639 62.300 -0.028 0.000 0.910 187 V CB 1.919 33.722 31.823 -0.033 0.000 1.008 187 V HN 0.683 nan 8.190 nan 0.000 0.424 188 V N 2.157 122.059 119.914 -0.020 0.000 2.715 188 V HA 0.781 4.902 4.120 0.001 0.000 0.310 188 V C -0.547 175.557 176.094 0.016 0.000 1.054 188 V CA -0.979 61.322 62.300 0.001 0.000 0.928 188 V CB 1.776 33.602 31.823 0.006 0.000 1.007 188 V HN 0.962 nan 8.190 nan 0.000 0.437 189 K N 2.727 123.150 120.400 0.038 0.000 2.206 189 K HA 0.556 4.876 4.320 0.001 0.000 0.264 189 K C -1.610 175.070 176.600 0.133 0.000 0.967 189 K CA -0.654 55.667 56.287 0.058 0.000 0.844 189 K CB 1.806 34.318 32.500 0.019 0.000 1.099 189 K HN 0.787 nan 8.250 nan 0.000 0.441 190 Y N 4.065 124.373 120.300 0.014 0.000 2.417 190 Y HA 0.083 4.634 4.550 0.001 0.000 0.336 190 Y C -0.485 175.436 175.900 0.035 0.000 0.961 190 Y CA -1.298 56.825 58.100 0.038 0.000 1.215 190 Y CB 0.922 39.434 38.460 0.086 0.000 1.120 190 Y HN 0.743 nan 8.280 nan 0.000 0.499 191 E N 5.533 125.530 120.200 -0.338 0.000 2.491 191 E HA 0.070 4.420 4.350 0.001 0.000 0.250 191 E C -0.797 175.394 176.600 -0.682 0.000 1.061 191 E CA 0.049 56.226 56.400 -0.372 0.000 0.942 191 E CB 0.430 29.983 29.700 -0.245 0.000 0.957 191 E HN 0.349 nan 8.360 nan 0.000 0.480 192 V N 5.733 125.398 119.914 -0.415 0.000 2.498 192 V HA 0.231 4.352 4.120 0.001 0.000 0.279 192 V C -1.924 174.064 176.094 -0.177 0.000 1.048 192 V CA -1.407 60.702 62.300 -0.319 0.000 0.967 192 V CB 0.977 32.768 31.823 -0.054 0.000 0.988 192 V HN 0.666 nan 8.190 nan 0.000 0.473 193 P HA 0.272 nan 4.420 nan 0.000 0.290 193 P C 0.642 177.939 177.300 -0.006 0.000 1.275 193 P CA -0.524 62.543 63.100 -0.054 0.000 0.841 193 P CB 1.456 33.135 31.700 -0.036 0.000 1.042 194 V N -1.095 118.821 119.914 0.004 0.000 3.078 194 V HA -0.165 3.955 4.120 0.001 0.000 0.265 194 V C 1.387 177.487 176.094 0.010 0.000 1.122 194 V CA 1.725 64.037 62.300 0.019 0.000 1.141 194 V CB -1.110 30.727 31.823 0.024 0.000 0.735 194 V HN 0.298 nan 8.190 nan 0.000 0.498 195 D N 0.659 121.060 120.400 0.003 0.000 2.092 195 D HA -0.148 4.493 4.640 0.001 0.000 0.193 195 D C 1.988 178.289 176.300 0.001 0.000 0.994 195 D CA 1.925 55.922 54.000 -0.005 0.000 0.828 195 D CB -0.264 40.532 40.800 -0.006 0.000 0.963 195 D HN 0.502 nan 8.370 nan 0.000 0.450 196 L N -0.320 120.918 121.223 0.025 0.000 2.046 196 L HA -0.180 4.160 4.340 0.001 0.000 0.208 196 L C 2.565 179.457 176.870 0.036 0.000 1.077 196 L CA 0.920 55.785 54.840 0.042 0.000 0.747 196 L CB -0.147 41.968 42.059 0.094 0.000 0.896 196 L HN 0.138 nan 8.230 nan 0.000 0.432 197 M N -1.066 118.559 119.600 0.041 0.000 2.086 197 M HA -0.265 4.216 4.480 0.001 0.000 0.261 197 M C 2.297 178.615 176.300 0.030 0.000 1.067 197 M CA 1.775 57.104 55.300 0.048 0.000 1.116 197 M CB -0.220 32.416 32.600 0.061 0.000 1.348 197 M HN 0.066 nan 8.290 nan 0.000 0.407 198 K N -0.171 120.229 120.400 0.000 0.000 2.009 198 K HA -0.178 4.142 4.320 0.001 0.000 0.210 198 K C 1.988 178.546 176.600 -0.071 0.000 1.049 198 K CA 1.356 57.618 56.287 -0.043 0.000 0.929 198 K CB -0.080 32.385 32.500 -0.060 0.000 0.714 198 K HN 0.233 nan 8.250 nan 0.000 0.440 199 E N 0.902 121.067 120.200 -0.057 0.000 2.047 199 E HA -0.161 4.190 4.350 0.001 0.000 0.191 199 E C 2.197 178.786 176.600 -0.017 0.000 0.987 199 E CA 0.901 57.261 56.400 -0.066 0.000 0.799 199 E CB -0.334 29.338 29.700 -0.046 0.000 0.752 199 E HN 0.275 nan 8.360 nan 0.000 0.449 200 L N 0.541 121.781 121.223 0.029 0.000 2.013 200 L HA -0.235 4.105 4.340 0.001 0.000 0.212 200 L C 2.695 179.702 176.870 0.227 0.000 1.073 200 L CA 1.016 55.917 54.840 0.101 0.000 0.753 200 L CB -0.507 41.616 42.059 0.107 0.000 0.890 200 L HN 0.125 nan 8.230 nan 0.000 0.432 201 L N -0.496 120.822 121.223 0.158 0.000 2.012 201 L HA -0.270 4.071 4.340 0.001 0.000 0.210 201 L C 2.716 179.685 176.870 0.165 0.000 1.073 201 L CA 1.508 56.453 54.840 0.175 0.000 0.748 201 L CB -0.477 41.630 42.059 0.079 0.000 0.891 201 L HN 0.218 nan 8.230 nan 0.000 0.431 202 K N -0.071 120.340 120.400 0.019 0.000 2.000 202 K HA -0.283 4.038 4.320 0.001 0.000 0.218 202 K C 2.160 178.829 176.600 0.116 0.000 1.053 202 K CA 1.771 58.030 56.287 -0.046 0.000 0.946 202 K CB -0.641 31.688 32.500 -0.284 0.000 0.723 202 K HN 0.334 nan 8.250 nan 0.000 0.446 203 A N 1.170 124.022 122.820 0.054 0.000 1.940 203 A HA -0.214 4.106 4.320 0.001 0.000 0.221 203 A C 2.030 179.601 177.584 -0.022 0.000 1.190 203 A CA 1.796 53.827 52.037 -0.009 0.000 0.647 203 A CB -0.928 18.000 19.000 -0.119 0.000 0.821 203 A HN 0.288 nan 8.150 nan 0.000 0.457 204 F N -0.504 119.513 119.950 0.111 0.000 2.365 204 F HA 0.002 4.529 4.527 0.001 0.000 0.300 204 F C 2.002 177.904 175.800 0.169 0.000 1.090 204 F CA 1.033 59.139 58.000 0.177 0.000 1.408 204 F CB -0.168 38.896 39.000 0.106 0.000 1.060 204 F HN 0.167 nan 8.300 nan 0.000 0.534 205 I N -0.230 120.525 120.570 0.309 0.000 2.339 205 I HA -0.139 4.031 4.170 0.001 0.000 0.245 205 I C 1.999 178.311 176.117 0.326 0.000 1.096 205 I CA 0.795 62.270 61.300 0.292 0.000 1.408 205 I CB -0.364 37.858 38.000 0.370 0.000 1.092 205 I HN 0.045 nan 8.210 nan 0.000 0.423 206 I N -0.702 120.057 120.570 0.315 0.000 3.620 206 I HA 0.190 4.361 4.170 0.001 0.000 0.305 206 I C 1.528 177.778 176.117 0.222 0.000 1.243 206 I CA 0.639 62.114 61.300 0.291 0.000 1.196 206 I CB -0.190 37.949 38.000 0.232 0.000 1.004 206 I HN 0.027 nan 8.210 nan 0.000 0.487 207 A N -0.392 122.524 122.820 0.160 0.000 2.358 207 A HA 0.579 4.900 4.320 0.001 0.000 0.223 207 A C 0.812 178.386 177.584 -0.016 0.000 1.218 207 A CA 0.461 52.511 52.037 0.023 0.000 0.942 207 A CB 0.204 19.117 19.000 -0.144 0.000 1.005 207 A HN 0.476 nan 8.150 nan 0.000 0.514 208 S N -1.454 114.197 115.700 -0.083 0.000 2.606 208 S HA 0.295 4.766 4.470 0.001 0.000 0.290 208 S C 0.200 174.224 174.600 -0.961 0.000 1.103 208 S CA 0.282 58.286 58.200 -0.326 0.000 0.870 208 S CB 0.959 64.076 63.200 -0.138 0.000 1.077 208 S HN 0.218 nan 8.310 nan 0.000 0.448 209 E N 2.380 121.925 120.200 -1.092 0.000 2.035 209 E HA -0.131 4.220 4.350 0.001 0.000 0.204 209 E C 1.578 177.974 176.600 -0.341 0.000 1.025 209 E CA 3.180 59.082 56.400 -0.829 0.000 0.835 209 E CB -0.703 28.916 29.700 -0.135 0.000 0.764 209 E HN 0.758 nan 8.360 nan 0.000 0.457 210 T N -0.470 114.018 114.554 -0.109 0.000 2.622 210 T HA -0.195 4.156 4.350 0.001 0.000 0.266 210 T C 1.611 176.365 174.700 0.089 0.000 1.047 210 T CA 1.756 63.876 62.100 0.034 0.000 1.159 210 T CB -0.785 68.153 68.868 0.116 0.000 0.863 210 T HN 0.307 nan 8.240 nan 0.000 0.422 211 H N 0.765 119.836 119.070 0.002 0.000 2.431 211 H HA -0.023 4.534 4.556 0.001 0.000 0.297 211 H C 2.319 177.647 175.328 -0.001 0.000 1.115 211 H CA 1.441 57.546 56.048 0.095 0.000 1.277 211 H CB -0.052 29.808 29.762 0.164 0.000 1.372 211 H HN 0.260 nan 8.280 nan 0.000 0.516 212 K N 0.175 120.584 120.400 0.015 0.000 2.031 212 K HA -0.086 4.235 4.320 0.001 0.000 0.205 212 K C 1.797 178.404 176.600 0.013 0.000 1.049 212 K CA 1.200 57.487 56.287 0.000 0.000 0.939 212 K CB -0.038 32.409 32.500 -0.088 0.000 0.717 212 K HN 0.351 nan 8.250 nan 0.000 0.438 213 N N 0.433 119.132 118.700 -0.002 0.000 2.272 213 N HA -0.156 4.585 4.740 0.001 0.000 0.185 213 N C 0.984 176.512 175.510 0.031 0.000 1.014 213 N CA 1.300 54.362 53.050 0.021 0.000 0.870 213 N CB 0.096 38.598 38.487 0.025 0.000 0.975 213 N HN 0.197 nan 8.380 nan 0.000 0.433 214 D N 0.339 120.764 120.400 0.042 0.000 2.202 214 D HA 0.033 4.673 4.640 0.001 0.000 0.214 214 D C 1.999 178.295 176.300 -0.006 0.000 0.967 214 D CA 0.345 54.386 54.000 0.069 0.000 0.871 214 D CB -0.133 40.791 40.800 0.208 0.000 1.020 214 D HN 0.069 nan 8.370 nan 0.000 0.474 215 I N 1.108 121.613 120.570 -0.109 0.000 2.248 215 I HA -0.193 3.977 4.170 0.001 0.000 0.248 215 I C 2.495 178.648 176.117 0.060 0.000 1.107 215 I CA 0.807 62.058 61.300 -0.082 0.000 1.373 215 I CB -0.876 37.092 38.000 -0.053 0.000 1.055 215 I HN -0.053 nan 8.210 nan 0.000 0.418 216 V N 1.099 121.036 119.914 0.039 0.000 2.229 216 V HA -0.284 3.837 4.120 0.001 0.000 0.243 216 V C 2.692 178.793 176.094 0.013 0.000 1.042 216 V CA 2.250 64.569 62.300 0.033 0.000 1.000 216 V CB -0.487 31.354 31.823 0.030 0.000 0.637 216 V HN 0.376 nan 8.190 nan 0.000 0.446 217 K N -1.018 119.381 120.400 -0.002 0.000 2.189 217 K HA -0.287 4.033 4.320 0.001 0.000 0.207 217 K C 2.074 178.642 176.600 -0.053 0.000 1.046 217 K CA 2.554 58.819 56.287 -0.036 0.000 0.928 217 K CB -0.513 31.951 32.500 -0.060 0.000 0.720 217 K HN 0.581 nan 8.250 nan 0.000 0.458 218 F N 1.456 121.278 119.950 -0.214 0.000 2.084 218 F HA -0.110 4.418 4.527 0.001 0.000 0.296 218 F C 1.799 177.543 175.800 -0.093 0.000 1.111 218 F CA 1.305 59.175 58.000 -0.217 0.000 1.224 218 F CB -0.343 38.559 39.000 -0.163 0.000 0.991 218 F HN -0.058 nan 8.300 nan 0.000 0.471 219 L N -0.195 120.882 121.223 -0.244 0.000 2.478 219 L HA -0.037 4.304 4.340 0.001 0.000 0.223 219 L C 2.232 178.982 176.870 -0.200 0.000 1.140 219 L CA 0.557 55.207 54.840 -0.318 0.000 0.842 219 L CB -0.507 41.465 42.059 -0.144 0.000 0.953 219 L HN 0.056 nan 8.230 nan 0.000 0.452 220 R N -0.484 119.943 120.500 -0.121 0.000 2.240 220 R HA 0.007 4.347 4.340 0.001 0.000 0.203 220 R C 2.078 178.341 176.300 -0.062 0.000 1.011 220 R CA 0.872 56.937 56.100 -0.060 0.000 1.007 220 R CB 0.071 30.355 30.300 -0.025 0.000 0.911 220 R HN 0.110 nan 8.270 nan 0.000 0.468 221 S N -0.567 115.068 115.700 -0.108 0.000 2.499 221 S HA 0.079 4.550 4.470 0.001 0.000 0.225 221 S C 1.198 175.745 174.600 -0.088 0.000 1.050 221 S CA 0.081 58.234 58.200 -0.080 0.000 0.928 221 S CB 0.139 63.294 63.200 -0.076 0.000 0.803 221 S HN 0.239 nan 8.310 nan 0.000 0.506 222 I N 1.974 122.427 120.570 -0.196 0.000 3.444 222 I HA 0.197 4.368 4.170 0.001 0.000 0.287 222 I C 0.563 176.677 176.117 -0.006 0.000 1.302 222 I CA -0.331 60.886 61.300 -0.139 0.000 1.368 222 I CB -0.578 37.195 38.000 -0.377 0.000 1.048 222 I HN 0.090 nan 8.210 nan 0.000 0.487 223 I N 0.000 120.540 120.570 -0.050 0.000 2.984 223 I HA 0.000 4.171 4.170 0.001 0.000 0.288 223 I CA 0.000 61.304 61.300 0.007 0.000 1.566 223 I CB 0.000 38.010 38.000 0.016 0.000 1.214 223 I HN 0.000 nan 8.210 nan 0.000 0.494