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 3l8f_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAXRELK KXGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WXDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGXLLSARDY LHIDXAASYX VGDKLEDXQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KKQ 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.625 174.600 0.041 0.000 1.055 4 S CA 0.000 58.229 58.200 0.049 0.000 1.107 4 S CB 0.000 63.227 63.200 0.045 0.000 0.593 5 V N 4.534 124.486 119.914 0.063 0.000 2.789 5 V HA 0.764 4.895 4.120 0.017 0.000 0.311 5 V C -2.819 173.318 176.094 0.073 0.000 1.073 5 V CA -2.096 60.230 62.300 0.043 0.000 0.921 5 V CB 2.377 34.220 31.823 0.033 0.000 1.009 5 V HN 0.333 nan 8.190 nan 0.000 0.426 6 P HA 0.547 nan 4.420 nan 0.000 0.282 6 P C -1.175 176.311 177.300 0.310 0.000 1.249 6 P CA -0.246 62.982 63.100 0.213 0.000 0.806 6 P CB 1.910 33.760 31.700 0.250 0.000 0.984 7 A N 3.122 126.081 122.820 0.232 0.000 2.479 7 A HA 0.745 5.075 4.320 0.017 0.000 0.296 7 A C -0.886 176.633 177.584 -0.107 0.000 1.121 7 A CA -0.732 51.305 52.037 -0.001 0.000 0.743 7 A CB 1.204 19.935 19.000 -0.448 0.000 1.323 7 A HN 0.383 nan 8.150 nan 0.000 0.415 8 I N 1.336 121.764 120.570 -0.237 0.000 2.355 8 I HA 0.337 4.517 4.170 0.017 0.000 0.288 8 I C -1.180 174.813 176.117 -0.207 0.000 0.999 8 I CA -0.221 60.954 61.300 -0.209 0.000 1.163 8 I CB 0.479 38.318 38.000 -0.269 0.000 1.316 8 I HN 0.464 nan 8.210 nan 0.000 0.454 9 F N 6.535 126.505 119.950 0.032 0.000 2.396 9 F HA 0.483 5.018 4.527 0.013 0.000 0.343 9 F C 0.294 176.119 175.800 0.043 0.000 1.104 9 F CA -0.296 57.730 58.000 0.042 0.000 1.161 9 F CB 0.997 40.010 39.000 0.020 0.000 1.146 9 F HN 0.176 nan 8.300 nan 0.000 0.522 10 L N 2.718 124.083 121.223 0.237 0.000 2.409 10 L HA 0.357 4.708 4.340 0.017 0.000 0.272 10 L C -0.570 176.404 176.870 0.173 0.000 0.980 10 L CA -1.050 53.891 54.840 0.167 0.000 0.826 10 L CB 1.816 43.955 42.059 0.133 0.000 1.268 10 L HN 0.465 nan 8.230 nan 0.000 0.407 11 D N 1.457 121.938 120.400 0.136 0.000 2.361 11 D HA 0.131 4.782 4.640 0.017 0.000 0.239 11 D C 0.667 177.045 176.300 0.131 0.000 1.200 11 D CA 0.187 54.260 54.000 0.122 0.000 0.915 11 D CB 1.431 42.281 40.800 0.083 0.000 1.170 11 D HN 0.484 nan 8.370 nan 0.000 0.444 12 R N 0.657 121.239 120.500 0.137 0.000 2.013 12 R HA 0.079 4.430 4.340 0.017 0.000 0.198 12 R C -0.253 176.079 176.300 0.053 0.000 1.407 12 R CA -0.171 56.013 56.100 0.141 0.000 1.140 12 R CB -0.002 30.430 30.300 0.219 0.000 1.011 12 R HN 0.560 nan 8.270 nan 0.000 0.472 13 D N 0.016 120.437 120.400 0.036 0.000 2.455 13 D HA 0.121 4.771 4.640 0.017 0.000 0.241 13 D C 0.632 176.900 176.300 -0.053 0.000 1.138 13 D CA 1.506 55.474 54.000 -0.054 0.000 0.877 13 D CB 1.152 41.929 40.800 -0.038 0.000 1.187 13 D HN 0.722 nan 8.370 nan 0.000 0.451 14 G N 2.099 110.839 108.800 -0.100 0.000 2.225 14 G HA2 -0.319 3.651 3.960 0.017 0.000 0.254 14 G HA3 -0.319 3.651 3.960 0.017 0.000 0.254 14 G C 1.046 175.924 174.900 -0.038 0.000 0.988 14 G CA 0.773 45.831 45.100 -0.071 0.000 0.625 14 G HN 0.550 nan 8.290 nan 0.000 0.527 15 T N -0.686 113.857 114.554 -0.018 0.000 3.125 15 T HA 0.393 4.754 4.350 0.017 0.000 0.252 15 T C 2.271 176.994 174.700 0.040 0.000 0.981 15 T CA 0.907 63.019 62.100 0.021 0.000 1.069 15 T CB 0.229 69.127 68.868 0.051 0.000 1.091 15 T HN 0.210 nan 8.240 nan 0.000 0.460 16 I N 1.872 122.470 120.570 0.047 0.000 2.729 16 I HA 0.168 4.348 4.170 0.017 0.000 0.256 16 I C 0.623 176.729 176.117 -0.017 0.000 1.115 16 I CA 0.324 61.695 61.300 0.119 0.000 1.446 16 I CB 0.196 38.328 38.000 0.220 0.000 1.176 16 I HN 0.293 nan 8.210 nan 0.000 0.446 17 N N 0.786 119.324 118.700 -0.270 0.000 2.335 17 N HA 0.244 4.994 4.740 0.017 0.000 0.304 17 N C -0.749 174.494 175.510 -0.445 0.000 1.135 17 N CA -0.451 52.227 53.050 -0.621 0.000 0.817 17 N CB 2.303 39.870 38.487 -1.533 0.000 1.294 17 N HN -0.234 nan 8.380 nan 0.000 0.497 18 V N 0.972 120.604 119.914 -0.470 0.000 2.599 18 V HA -0.066 4.064 4.120 0.017 0.000 0.300 18 V C 0.484 176.239 176.094 -0.565 0.000 1.034 18 V CA 0.176 62.193 62.300 -0.472 0.000 1.115 18 V CB 0.163 31.640 31.823 -0.577 0.000 0.934 18 V HN 0.732 nan 8.190 nan 0.000 0.485 19 D N 3.189 123.364 120.400 -0.375 0.000 2.483 19 D HA 0.128 4.778 4.640 0.017 0.000 0.220 19 D C 0.977 177.146 176.300 -0.220 0.000 1.173 19 D CA 0.075 53.915 54.000 -0.266 0.000 0.964 19 D CB 0.026 40.733 40.800 -0.154 0.000 1.046 19 D HN 0.659 nan 8.370 nan 0.000 0.517 20 H N 1.660 120.674 119.070 -0.093 0.000 2.529 20 H HA 0.255 4.821 4.556 0.017 0.000 0.277 20 H C 0.926 176.232 175.328 -0.037 0.000 0.999 20 H CA 0.350 56.360 56.048 -0.064 0.000 1.256 20 H CB 0.608 30.329 29.762 -0.069 0.000 1.402 20 H HN 0.514 nan 8.280 nan 0.000 0.566 21 G N -0.210 108.625 108.800 0.057 0.000 3.071 21 G HA2 -0.149 3.821 3.960 0.017 0.000 0.620 21 G HA3 -0.149 3.821 3.960 0.017 0.000 0.620 21 G C -1.141 173.857 174.900 0.164 0.000 1.204 21 G CA -0.922 44.191 45.100 0.022 0.000 1.200 21 G HN 0.261 nan 8.290 nan 0.000 0.530 22 Y N -2.015 118.390 120.300 0.175 0.000 3.037 22 Y HA -0.239 4.321 4.550 0.016 0.000 0.204 22 Y C 1.534 177.582 175.900 0.247 0.000 1.275 22 Y CA 0.616 58.905 58.100 0.315 0.000 1.066 22 Y CB -1.855 36.823 38.460 0.363 0.000 1.305 22 Y HN 0.846 nan 8.280 nan 0.000 0.499 23 V N 2.808 122.837 119.914 0.191 0.000 2.493 23 V HA -0.040 4.091 4.120 0.017 0.000 0.292 23 V C 1.271 177.290 176.094 -0.125 0.000 1.016 23 V CA 1.260 63.578 62.300 0.030 0.000 1.097 23 V CB 0.453 32.268 31.823 -0.013 0.000 0.947 23 V HN 0.711 nan 8.190 nan 0.000 0.479 24 H N 2.089 120.956 119.070 -0.339 0.000 3.726 24 H HA 0.393 4.959 4.556 0.017 0.000 0.262 24 H C -0.061 175.074 175.328 -0.321 0.000 1.181 24 H CA -0.455 55.252 56.048 -0.569 0.000 1.143 24 H CB 0.701 29.720 29.762 -1.238 0.000 1.627 24 H HN 0.619 nan 8.280 nan 0.000 0.750 25 E N 1.271 121.153 120.200 -0.531 0.000 2.222 25 E HA 0.312 4.672 4.350 0.017 0.000 0.267 25 E C 0.598 176.964 176.600 -0.390 0.000 0.884 25 E CA -0.768 55.373 56.400 -0.432 0.000 0.764 25 E CB 3.048 32.475 29.700 -0.455 0.000 1.169 25 E HN 0.015 nan 8.360 nan 0.000 0.413 26 I N 1.634 121.894 120.570 -0.518 0.000 2.151 26 I HA -0.337 3.843 4.170 0.017 0.000 0.243 26 I C 1.766 177.544 176.117 -0.564 0.000 1.080 26 I CA 1.738 62.522 61.300 -0.860 0.000 1.339 26 I CB -0.346 37.002 38.000 -1.087 0.000 1.039 26 I HN 0.596 nan 8.210 nan 0.000 0.409 27 D N -0.452 119.731 120.400 -0.362 0.000 2.392 27 D HA -0.151 4.500 4.640 0.017 0.000 0.228 27 D C 1.141 177.351 176.300 -0.149 0.000 1.003 27 D CA 0.720 54.587 54.000 -0.222 0.000 0.917 27 D CB -0.539 40.164 40.800 -0.163 0.000 0.890 27 D HN 0.288 nan 8.370 nan 0.000 0.532 28 N N -0.770 117.839 118.700 -0.153 0.000 2.204 28 N HA 0.104 4.854 4.740 0.017 0.000 0.219 28 N C -1.057 174.465 175.510 0.021 0.000 1.151 28 N CA -0.324 52.689 53.050 -0.061 0.000 0.867 28 N CB 0.291 38.724 38.487 -0.090 0.000 1.043 28 N HN 0.203 nan 8.380 nan 0.000 0.516 29 F N 1.909 121.735 119.950 -0.207 0.000 2.334 29 F HA 0.280 4.817 4.527 0.017 0.000 0.367 29 F C 0.116 175.828 175.800 -0.147 0.000 1.115 29 F CA -0.728 57.140 58.000 -0.221 0.000 1.116 29 F CB 0.804 39.592 39.000 -0.354 0.000 1.230 29 F HN -0.160 nan 8.300 nan 0.000 0.484 30 E N 6.559 126.604 120.200 -0.259 0.000 2.129 30 E HA 0.255 4.615 4.350 0.017 0.000 0.268 30 E C -1.278 175.220 176.600 -0.170 0.000 0.900 30 E CA -0.767 55.599 56.400 -0.056 0.000 0.755 30 E CB 0.859 30.562 29.700 0.005 0.000 1.117 30 E HN 0.492 nan 8.360 nan 0.000 0.410 31 F N 3.947 123.970 119.950 0.121 0.000 2.484 31 F HA 0.202 4.739 4.527 0.016 0.000 0.360 31 F C 0.896 176.705 175.800 0.015 0.000 1.101 31 F CA -0.132 57.922 58.000 0.090 0.000 1.251 31 F CB 0.462 39.579 39.000 0.195 0.000 1.132 31 F HN 0.402 nan 8.300 nan 0.000 0.570 32 I N 3.403 124.073 120.570 0.167 0.000 2.692 32 I HA -0.049 4.131 4.170 0.017 0.000 0.284 32 I C 0.227 176.408 176.117 0.106 0.000 1.159 32 I CA -0.255 61.094 61.300 0.081 0.000 1.423 32 I CB 0.194 38.214 38.000 0.033 0.000 1.380 32 I HN 0.452 nan 8.210 nan 0.000 0.580 33 D N 5.236 125.678 120.400 0.069 0.000 2.586 33 D HA 0.016 4.667 4.640 0.017 0.000 0.234 33 D C 1.125 177.452 176.300 0.045 0.000 1.132 33 D CA 1.480 55.514 54.000 0.056 0.000 0.860 33 D CB 0.583 41.406 40.800 0.038 0.000 1.159 33 D HN 0.902 nan 8.370 nan 0.000 0.490 34 G N 1.237 110.058 108.800 0.034 0.000 2.189 34 G HA2 -0.367 3.603 3.960 0.017 0.000 0.267 34 G HA3 -0.367 3.603 3.960 0.017 0.000 0.267 34 G C 1.173 176.084 174.900 0.018 0.000 0.975 34 G CA 0.768 45.878 45.100 0.018 0.000 0.644 34 G HN 0.666 nan 8.290 nan 0.000 0.537 35 V N -1.360 118.579 119.914 0.042 0.000 2.591 35 V HA 0.219 4.350 4.120 0.017 0.000 0.249 35 V C 2.476 178.575 176.094 0.009 0.000 1.053 35 V CA 1.839 64.168 62.300 0.049 0.000 1.068 35 V CB -0.485 31.404 31.823 0.111 0.000 0.689 35 V HN 0.449 nan 8.190 nan 0.000 0.462 36 I N 0.792 121.326 120.570 -0.059 0.000 2.252 36 I HA -0.153 4.027 4.170 0.017 0.000 0.245 36 I C 2.468 178.538 176.117 -0.078 0.000 1.102 36 I CA 1.951 63.168 61.300 -0.137 0.000 1.385 36 I CB -0.534 37.288 38.000 -0.296 0.000 1.064 36 I HN 0.285 nan 8.210 nan 0.000 0.414 37 D N 1.370 121.736 120.400 -0.056 0.000 2.117 37 D HA -0.047 4.604 4.640 0.017 0.000 0.197 37 D C 1.298 177.587 176.300 -0.019 0.000 0.987 37 D CA 1.017 54.995 54.000 -0.035 0.000 0.829 37 D CB -0.282 40.503 40.800 -0.024 0.000 0.961 37 D HN 0.295 nan 8.370 nan 0.000 0.460 41 E N 1.406 121.612 120.200 0.011 0.000 2.106 41 E HA -0.020 4.340 4.350 0.017 0.000 0.192 41 E C 1.706 178.342 176.600 0.060 0.000 0.984 41 E CA 1.606 58.021 56.400 0.025 0.000 0.806 41 E CB -0.101 29.610 29.700 0.019 0.000 0.750 41 E HN 0.488 nan 8.360 nan 0.000 0.458 42 L N 0.259 121.524 121.223 0.070 0.000 2.083 42 L HA -0.176 4.175 4.340 0.017 0.000 0.209 42 L C 2.419 179.404 176.870 0.191 0.000 1.083 42 L CA 1.137 56.072 54.840 0.158 0.000 0.752 42 L CB -0.431 41.657 42.059 0.049 0.000 0.899 42 L HN 0.044 nan 8.230 nan 0.000 0.433 43 K N 0.445 120.903 120.400 0.095 0.000 2.057 43 K HA -0.100 4.230 4.320 0.017 0.000 0.206 43 K C 1.192 177.814 176.600 0.037 0.000 1.050 43 K CA 0.670 56.998 56.287 0.068 0.000 0.935 43 K CB -0.199 32.320 32.500 0.032 0.000 0.715 43 K HN 0.276 nan 8.250 nan 0.000 0.439 47 F N 2.028 121.970 119.950 -0.014 0.000 2.389 47 F HA 0.638 5.175 4.527 0.016 0.000 0.337 47 F C 1.050 176.828 175.800 -0.037 0.000 1.112 47 F CA -0.198 57.789 58.000 -0.021 0.000 1.192 47 F CB 1.431 40.411 39.000 -0.032 0.000 1.185 47 F HN 0.136 nan 8.300 nan 0.000 0.552 48 A N 3.987 126.906 122.820 0.166 0.000 2.322 48 A HA 0.660 4.990 4.320 0.017 0.000 0.269 48 A C -0.784 176.808 177.584 0.014 0.000 1.094 48 A CA -0.468 51.602 52.037 0.054 0.000 0.807 48 A CB 0.342 19.346 19.000 0.008 0.000 1.047 48 A HN 0.771 nan 8.150 nan 0.000 0.487 49 L N 1.990 123.213 121.223 -0.000 0.000 2.356 49 L HA 0.563 4.913 4.340 0.017 0.000 0.277 49 L C -1.140 175.724 176.870 -0.010 0.000 0.996 49 L CA -0.741 54.085 54.840 -0.023 0.000 0.822 49 L CB 2.009 44.077 42.059 0.014 0.000 1.256 49 L HN 0.418 nan 8.230 nan 0.000 0.413 50 V N 3.887 123.775 119.914 -0.043 0.000 2.482 50 V HA 0.339 4.469 4.120 0.017 0.000 0.295 50 V C -0.034 176.181 176.094 0.201 0.000 1.026 50 V CA -0.695 61.654 62.300 0.083 0.000 0.856 50 V CB 2.196 34.012 31.823 -0.012 0.000 1.001 50 V HN 0.396 nan 8.190 nan 0.000 0.424 51 V N 5.646 125.712 119.914 0.254 0.000 2.530 51 V HA 0.440 4.570 4.120 0.017 0.000 0.282 51 V C 0.032 176.339 176.094 0.355 0.000 1.048 51 V CA -0.226 62.238 62.300 0.275 0.000 0.997 51 V CB 1.729 33.703 31.823 0.253 0.000 0.987 51 V HN 0.776 nan 8.190 nan 0.000 0.477 52 V N 1.711 121.807 119.914 0.303 0.000 2.445 52 V HA 0.654 4.785 4.120 0.017 0.000 0.283 52 V C -0.416 175.806 176.094 0.214 0.000 1.014 52 V CA -0.301 62.160 62.300 0.268 0.000 0.852 52 V CB 1.203 33.136 31.823 0.183 0.000 1.021 52 V HN 0.812 nan 8.190 nan 0.000 0.435 53 T N 3.351 118.050 114.554 0.243 0.000 2.848 53 T HA 0.517 4.877 4.350 0.017 0.000 0.285 53 T C -0.467 174.327 174.700 0.156 0.000 0.995 53 T CA -0.401 61.823 62.100 0.207 0.000 0.970 53 T CB 1.324 70.360 68.868 0.280 0.000 0.976 53 T HN 0.715 nan 8.240 nan 0.000 0.441 54 N N 3.946 122.713 118.700 0.112 0.000 2.497 54 N HA 0.292 5.042 4.740 0.017 0.000 0.271 54 N C -0.357 175.208 175.510 0.091 0.000 1.142 54 N CA -0.144 52.954 53.050 0.080 0.000 0.965 54 N CB 0.933 39.461 38.487 0.069 0.000 1.077 54 N HN 0.511 nan 8.380 nan 0.000 0.462 55 Q N 0.708 120.531 119.800 0.039 0.000 3.075 55 Q HA 0.136 4.486 4.340 0.017 0.000 0.318 55 Q C 0.170 176.144 176.000 -0.044 0.000 0.907 55 Q CA -0.119 55.713 55.803 0.049 0.000 0.882 55 Q CB 0.317 28.979 28.738 -0.126 0.000 1.386 55 Q HN 0.679 nan 8.270 nan 0.000 0.408 56 S N -2.124 113.604 115.700 0.047 0.000 2.603 56 S HA -0.036 4.445 4.470 0.017 0.000 0.229 56 S C 1.675 176.209 174.600 -0.111 0.000 0.972 56 S CA 0.648 58.857 58.200 0.016 0.000 0.935 56 S CB 0.067 63.386 63.200 0.198 0.000 0.769 56 S HN 0.528 nan 8.310 nan 0.000 0.536 57 G N 2.253 110.992 108.800 -0.101 0.000 2.462 57 G HA2 -0.087 3.883 3.960 0.017 0.000 0.220 57 G HA3 -0.087 3.883 3.960 0.017 0.000 0.220 57 G C 1.246 175.521 174.900 -1.043 0.000 1.121 57 G CA 0.872 45.654 45.100 -0.529 0.000 0.758 57 G HN 0.595 nan 8.290 nan 0.000 0.559 58 I N 1.193 121.178 120.570 -0.975 0.000 2.163 58 I HA -0.134 4.046 4.170 0.017 0.000 0.240 58 I C 3.276 179.044 176.117 -0.581 0.000 1.081 58 I CA 1.002 61.753 61.300 -0.915 0.000 1.353 58 I CB -0.293 37.156 38.000 -0.920 0.000 1.054 58 I HN 0.221 nan 8.210 nan 0.000 0.407 59 A N 0.661 123.239 122.820 -0.403 0.000 1.978 59 A HA -0.252 4.078 4.320 0.017 0.000 0.220 59 A C 2.294 179.809 177.584 -0.115 0.000 1.170 59 A CA 1.826 53.817 52.037 -0.076 0.000 0.636 59 A CB -0.563 18.472 19.000 0.058 0.000 0.810 59 A HN 0.308 nan 8.150 nan 0.000 0.448 60 R N -0.843 119.499 120.500 -0.262 0.000 2.235 60 R HA 0.108 4.458 4.340 0.017 0.000 0.213 60 R C 1.297 177.432 176.300 -0.275 0.000 1.059 60 R CA 1.168 57.099 56.100 -0.282 0.000 0.997 60 R CB -0.580 29.484 30.300 -0.393 0.000 0.884 60 R HN 0.868 nan 8.270 nan 0.000 0.462 61 G N 0.096 108.714 108.800 -0.304 0.000 2.143 61 G HA2 -0.277 3.694 3.960 0.017 0.000 0.249 61 G HA3 -0.277 3.694 3.960 0.017 0.000 0.249 61 G C 0.795 175.512 174.900 -0.305 0.000 0.981 61 G CA 0.499 45.456 45.100 -0.238 0.000 0.665 61 G HN 0.249 nan 8.290 nan 0.000 0.528 62 K N -0.663 119.443 120.400 -0.490 0.000 2.217 62 K HA 0.208 4.539 4.320 0.017 0.000 0.202 62 K C 0.916 177.324 176.600 -0.320 0.000 1.051 62 K CA 1.598 57.617 56.287 -0.447 0.000 0.952 62 K CB -0.264 31.809 32.500 -0.712 0.000 0.736 62 K HN 0.963 nan 8.250 nan 0.000 0.453 63 F N -2.361 117.360 119.950 -0.382 0.000 2.773 63 F HA 0.319 4.855 4.527 0.015 0.000 0.314 63 F C -0.359 175.328 175.800 -0.188 0.000 1.160 63 F CA -1.560 56.215 58.000 -0.375 0.000 0.920 63 F CB 0.561 39.154 39.000 -0.678 0.000 1.323 63 F HN -0.195 nan 8.300 nan 0.000 0.457 64 T N -2.817 111.820 114.554 0.139 0.000 2.902 64 T HA 0.302 4.662 4.350 0.017 0.000 0.280 64 T C 0.577 175.370 174.700 0.156 0.000 0.992 64 T CA -0.060 62.093 62.100 0.088 0.000 1.015 64 T CB 1.781 70.717 68.868 0.114 0.000 1.044 64 T HN 0.952 nan 8.240 nan 0.000 0.520 65 E N 0.323 120.574 120.200 0.084 0.000 2.204 65 E HA -0.102 4.259 4.350 0.017 0.000 0.195 65 E C 2.215 178.923 176.600 0.179 0.000 0.990 65 E CA 1.014 57.473 56.400 0.098 0.000 0.821 65 E CB -0.454 29.332 29.700 0.144 0.000 0.750 65 E HN 0.793 nan 8.360 nan 0.000 0.477 66 A N 0.681 123.596 122.820 0.158 0.000 1.873 66 A HA -0.230 4.100 4.320 0.017 0.000 0.215 66 A C 2.021 179.676 177.584 0.118 0.000 1.186 66 A CA 1.457 53.569 52.037 0.126 0.000 0.616 66 A CB -0.447 18.616 19.000 0.104 0.000 0.823 66 A HN 0.274 nan 8.150 nan 0.000 0.442 67 Q N -1.823 118.071 119.800 0.156 0.000 2.170 67 Q HA -0.141 4.209 4.340 0.017 0.000 0.203 67 Q C 1.842 177.897 176.000 0.091 0.000 0.976 67 Q CA 1.537 57.419 55.803 0.132 0.000 0.858 67 Q CB -0.303 28.557 28.738 0.204 0.000 0.907 67 Q HN 0.762 nan 8.270 nan 0.000 0.433 68 F N 1.769 121.744 119.950 0.042 0.000 2.146 68 F HA -0.143 4.392 4.527 0.014 0.000 0.298 68 F C 1.796 177.534 175.800 -0.103 0.000 1.096 68 F CA 1.442 59.412 58.000 -0.050 0.000 1.275 68 F CB 0.057 39.028 39.000 -0.048 0.000 1.008 68 F HN -0.016 nan 8.300 nan 0.000 0.480 69 E N -0.474 119.691 120.200 -0.058 0.000 2.085 69 E HA -0.194 4.166 4.350 0.017 0.000 0.194 69 E C 2.118 178.625 176.600 -0.154 0.000 0.994 69 E CA 1.871 58.192 56.400 -0.132 0.000 0.801 69 E CB -0.325 29.392 29.700 0.029 0.000 0.743 69 E HN 0.379 nan 8.360 nan 0.000 0.453 70 T N 1.323 115.826 114.554 -0.084 0.000 2.777 70 T HA -0.133 4.228 4.350 0.017 0.000 0.266 70 T C 1.815 176.466 174.700 -0.082 0.000 1.040 70 T CA 0.881 62.954 62.100 -0.045 0.000 1.141 70 T CB -0.164 68.693 68.868 -0.019 0.000 0.868 70 T HN 0.063 nan 8.240 nan 0.000 0.444 71 L N 0.891 121.997 121.223 -0.196 0.000 2.156 71 L HA 0.019 4.370 4.340 0.017 0.000 0.208 71 L C 2.353 179.079 176.870 -0.240 0.000 1.095 71 L CA 1.694 56.399 54.840 -0.225 0.000 0.770 71 L CB -0.974 40.904 42.059 -0.301 0.000 0.914 71 L HN 0.125 nan 8.230 nan 0.000 0.439 72 T N -0.734 113.543 114.554 -0.462 0.000 2.857 72 T HA -0.173 4.187 4.350 0.017 0.000 0.266 72 T C 1.704 176.278 174.700 -0.209 0.000 1.048 72 T CA 1.448 63.273 62.100 -0.458 0.000 1.139 72 T CB -0.109 68.291 68.868 -0.780 0.000 0.874 72 T HN 0.498 nan 8.240 nan 0.000 0.455 73 E N -0.389 119.742 120.200 -0.115 0.000 2.051 73 E HA -0.105 4.255 4.350 0.017 0.000 0.192 73 E C 0.937 177.621 176.600 0.140 0.000 0.991 73 E CA 0.460 56.863 56.400 0.005 0.000 0.799 73 E CB -0.002 29.763 29.700 0.108 0.000 0.748 73 E HN 0.546 nan 8.360 nan 0.000 0.449 77 W N 1.585 122.759 121.300 -0.210 0.000 2.355 77 W HA -0.017 4.655 4.660 0.020 0.000 0.309 77 W C 2.518 178.866 176.519 -0.286 0.000 1.206 77 W CA 1.591 58.806 57.345 -0.217 0.000 1.284 77 W CB -0.198 29.135 29.460 -0.212 0.000 1.145 77 W HN -0.030 nan 8.180 nan 0.000 0.502 78 S N 0.705 116.277 115.700 -0.214 0.000 2.383 78 S HA -0.189 4.291 4.470 0.017 0.000 0.229 78 S C 1.742 176.206 174.600 -0.226 0.000 1.030 78 S CA 1.289 59.279 58.200 -0.350 0.000 1.002 78 S CB -0.631 62.135 63.200 -0.723 0.000 0.829 78 S HN 0.200 nan 8.310 nan 0.000 0.467 79 L N 0.988 122.106 121.223 -0.176 0.000 2.044 79 L HA -0.018 4.332 4.340 0.017 0.000 0.205 79 L C 2.860 179.670 176.870 -0.101 0.000 1.075 79 L CA 1.035 55.786 54.840 -0.147 0.000 0.747 79 L CB -0.762 41.250 42.059 -0.078 0.000 0.903 79 L HN 0.314 nan 8.230 nan 0.000 0.435 80 A N 0.116 122.886 122.820 -0.082 0.000 1.917 80 A HA -0.334 3.996 4.320 0.017 0.000 0.219 80 A C 1.940 179.523 177.584 -0.001 0.000 1.182 80 A CA 2.386 54.392 52.037 -0.052 0.000 0.633 80 A CB -0.806 18.139 19.000 -0.092 0.000 0.819 80 A HN 0.475 nan 8.150 nan 0.000 0.448 81 D N -1.131 119.285 120.400 0.027 0.000 2.309 81 D HA -0.083 4.567 4.640 0.017 0.000 0.212 81 D C 1.640 177.920 176.300 -0.033 0.000 0.968 81 D CA 0.851 54.862 54.000 0.018 0.000 0.882 81 D CB -0.052 40.756 40.800 0.013 0.000 0.918 81 D HN 0.434 nan 8.370 nan 0.000 0.503 82 R N -0.022 120.437 120.500 -0.067 0.000 2.552 82 R HA 0.159 4.510 4.340 0.017 0.000 0.314 82 R C -0.313 175.948 176.300 -0.065 0.000 1.041 82 R CA 0.006 56.058 56.100 -0.081 0.000 1.076 82 R CB 0.396 30.615 30.300 -0.135 0.000 1.290 82 R HN 0.038 nan 8.270 nan 0.000 0.563 83 D N 0.310 120.683 120.400 -0.045 0.000 2.907 83 D HA -0.131 4.519 4.640 0.017 0.000 0.226 83 D C -1.089 175.188 176.300 -0.038 0.000 1.141 83 D CA 0.804 54.783 54.000 -0.035 0.000 0.779 83 D CB -0.474 40.309 40.800 -0.028 0.000 1.095 83 D HN 0.020 nan 8.370 nan 0.000 0.430 84 V N 1.653 121.537 119.914 -0.050 0.000 2.325 84 V HA 0.214 4.344 4.120 0.017 0.000 0.280 84 V C -0.040 176.028 176.094 -0.045 0.000 1.016 84 V CA -0.699 61.576 62.300 -0.042 0.000 0.818 84 V CB 1.833 33.623 31.823 -0.054 0.000 1.019 84 V HN 0.046 nan 8.190 nan 0.000 0.434 85 D N 5.025 125.404 120.400 -0.035 0.000 2.412 85 D HA 0.362 5.013 4.640 0.017 0.000 0.224 85 D C -0.068 176.215 176.300 -0.027 0.000 1.093 85 D CA -0.218 53.754 54.000 -0.047 0.000 0.850 85 D CB 0.926 41.702 40.800 -0.040 0.000 1.046 85 D HN 0.398 nan 8.370 nan 0.000 0.507 86 L N 3.867 125.071 121.223 -0.032 0.000 2.455 86 L HA 0.114 4.465 4.340 0.017 0.000 0.272 86 L C 1.409 178.289 176.870 0.017 0.000 1.174 86 L CA -0.113 54.728 54.840 0.003 0.000 0.869 86 L CB 0.752 42.817 42.059 0.010 0.000 1.130 86 L HN 0.458 nan 8.230 nan 0.000 0.474 87 D N 2.356 122.784 120.400 0.047 0.000 2.269 87 D HA 0.042 4.692 4.640 0.017 0.000 0.208 87 D C 0.750 177.136 176.300 0.144 0.000 0.963 87 D CA 0.737 54.785 54.000 0.080 0.000 0.864 87 D CB 0.629 41.471 40.800 0.070 0.000 0.936 87 D HN 0.724 nan 8.370 nan 0.000 0.505 88 G N 0.104 108.994 108.800 0.150 0.000 2.667 88 G HA2 0.526 4.496 3.960 0.017 0.000 0.294 88 G HA3 0.526 4.496 3.960 0.017 0.000 0.294 88 G C -1.652 173.354 174.900 0.177 0.000 1.467 88 G CA -0.660 44.549 45.100 0.181 0.000 0.852 88 G HN 0.008 nan 8.290 nan 0.000 0.521 89 I N 0.915 121.507 120.570 0.038 0.000 2.534 89 I HA 0.353 4.534 4.170 0.017 0.000 0.286 89 I C -1.397 174.742 176.117 0.037 0.000 1.094 89 I CA -0.629 60.760 61.300 0.147 0.000 1.055 89 I CB 2.125 40.191 38.000 0.111 0.000 1.225 89 I HN 0.452 nan 8.210 nan 0.000 0.435 90 Y N 5.981 126.413 120.300 0.220 0.000 2.429 90 Y HA 0.621 5.176 4.550 0.009 0.000 0.342 90 Y C -0.466 175.560 175.900 0.208 0.000 1.004 90 Y CA -0.720 57.472 58.100 0.154 0.000 1.075 90 Y CB 2.114 40.628 38.460 0.090 0.000 1.214 90 Y HN 0.480 nan 8.280 nan 0.000 0.455 91 Y N -0.334 120.075 120.300 0.182 0.000 2.597 91 Y HA 0.679 5.242 4.550 0.022 0.000 0.340 91 Y C -1.493 174.369 175.900 -0.063 0.000 1.097 91 Y CA -2.195 55.920 58.100 0.025 0.000 1.037 91 Y CB 1.084 39.443 38.460 -0.168 0.000 1.305 91 Y HN 0.716 nan 8.280 nan 0.000 0.463 92 C N 5.343 124.578 119.300 -0.109 0.000 2.344 92 C HA 0.594 5.064 4.460 0.017 0.000 0.326 92 C C -2.059 172.815 174.990 -0.194 0.000 1.201 92 C CA -1.895 57.016 59.018 -0.179 0.000 1.410 92 C CB 1.217 28.951 27.740 -0.010 0.000 2.070 92 C HN 0.783 nan 8.230 nan 0.000 0.445 93 P HA 0.137 nan 4.420 nan 0.000 0.261 93 P C -0.121 176.944 177.300 -0.392 0.000 1.268 93 P CA 0.353 63.162 63.100 -0.484 0.000 0.833 93 P CB 0.106 31.400 31.700 -0.676 0.000 1.231 94 H N -0.268 118.813 119.070 0.018 0.000 2.508 94 H HA 0.547 5.109 4.556 0.010 0.000 0.358 94 H C -0.242 175.163 175.328 0.128 0.000 1.212 94 H CA -0.011 56.101 56.048 0.107 0.000 1.356 94 H CB 0.545 30.371 29.762 0.107 0.000 1.525 94 H HN 0.062 nan 8.280 nan 0.000 0.578 95 H N 0.527 119.713 119.070 0.193 0.000 3.086 95 H HA 0.121 4.687 4.556 0.017 0.000 0.353 95 H C -2.182 173.201 175.328 0.091 0.000 1.134 95 H CA -1.822 54.289 56.048 0.105 0.000 1.248 95 H CB 1.944 31.740 29.762 0.057 0.000 1.878 95 H HN 0.405 nan 8.280 nan 0.000 0.527 96 P HA -0.169 nan 4.420 nan 0.000 0.219 96 P C 0.287 177.690 177.300 0.172 0.000 1.146 96 P CA 1.266 64.401 63.100 0.058 0.000 0.808 96 P CB 0.394 32.071 31.700 -0.039 0.000 0.779 97 Q N -0.129 119.909 119.800 0.398 0.000 2.201 97 Q HA 0.266 4.616 4.340 0.017 0.000 0.217 97 Q C 0.940 177.018 176.000 0.129 0.000 0.860 97 Q CA -0.481 55.459 55.803 0.227 0.000 0.984 97 Q CB 0.190 29.046 28.738 0.196 0.000 1.095 97 Q HN 0.147 nan 8.270 nan 0.000 0.477 98 G N 0.260 109.160 108.800 0.167 0.000 2.368 98 G HA2 -0.045 3.925 3.960 0.017 0.000 0.233 98 G HA3 -0.045 3.925 3.960 0.017 0.000 0.233 98 G C 0.476 175.402 174.900 0.043 0.000 1.267 98 G CA -0.249 44.905 45.100 0.091 0.000 0.873 98 G HN 0.200 nan 8.290 nan 0.000 0.539 99 S N 0.292 115.992 115.700 -0.000 0.000 2.528 99 S HA 0.042 4.522 4.470 0.017 0.000 0.219 99 S C 0.858 175.466 174.600 0.014 0.000 0.985 99 S CA -0.041 58.155 58.200 -0.007 0.000 0.914 99 S CB 0.434 63.609 63.200 -0.041 0.000 0.776 99 S HN 0.359 nan 8.310 nan 0.000 0.526 100 V N 2.738 122.686 119.914 0.056 0.000 2.333 100 V HA 0.204 4.334 4.120 0.017 0.000 0.274 100 V C 1.295 177.427 176.094 0.064 0.000 1.028 100 V CA -0.469 61.883 62.300 0.087 0.000 0.851 100 V CB 1.282 33.227 31.823 0.204 0.000 1.000 100 V HN 0.341 nan 8.190 nan 0.000 0.456 101 E N 3.511 123.707 120.200 -0.007 0.000 2.114 101 E HA -0.294 4.066 4.350 0.017 0.000 0.199 101 E C 1.911 178.449 176.600 -0.103 0.000 1.008 101 E CA 2.084 58.462 56.400 -0.037 0.000 0.810 101 E CB 0.205 29.877 29.700 -0.045 0.000 0.739 101 E HN 0.873 nan 8.360 nan 0.000 0.456 102 E N -0.895 119.154 120.200 -0.252 0.000 2.171 102 E HA -0.197 4.163 4.350 0.017 0.000 0.197 102 E C 0.940 177.233 176.600 -0.513 0.000 0.997 102 E CA 1.186 57.293 56.400 -0.489 0.000 0.810 102 E CB -0.053 29.143 29.700 -0.839 0.000 0.738 102 E HN 0.268 nan 8.360 nan 0.000 0.467 103 F N -0.109 119.888 119.950 0.078 0.000 2.639 103 F HA 0.285 4.819 4.527 0.011 0.000 0.302 103 F C 0.773 176.673 175.800 0.167 0.000 1.097 103 F CA -0.255 57.842 58.000 0.162 0.000 1.294 103 F CB 0.366 39.401 39.000 0.058 0.000 1.027 103 F HN -0.232 nan 8.300 nan 0.000 0.550 104 R N 3.028 123.648 120.500 0.200 0.000 2.248 104 R HA 0.348 4.698 4.340 0.017 0.000 0.337 104 R C -0.748 175.599 176.300 0.078 0.000 1.106 104 R CA 0.182 56.368 56.100 0.144 0.000 0.959 104 R CB -0.028 30.321 30.300 0.082 0.000 1.075 104 R HN 0.473 nan 8.270 nan 0.000 0.480 105 Q N 0.987 120.829 119.800 0.071 0.000 2.848 105 Q HA 0.195 4.545 4.340 0.017 0.000 0.288 105 Q C -1.192 174.786 176.000 -0.037 0.000 0.907 105 Q CA -1.068 54.722 55.803 -0.022 0.000 0.792 105 Q CB 0.828 29.499 28.738 -0.111 0.000 1.534 105 Q HN 0.248 nan 8.270 nan 0.000 0.419 106 V N -0.592 119.289 119.914 -0.055 0.000 2.953 106 V HA 0.867 4.997 4.120 0.017 0.000 0.304 106 V C 0.148 176.176 176.094 -0.110 0.000 1.073 106 V CA 0.366 62.643 62.300 -0.037 0.000 1.064 106 V CB 0.739 32.557 31.823 -0.008 0.000 1.047 106 V HN 1.225 nan 8.190 nan 0.000 0.478 107 C N 1.976 121.232 119.300 -0.074 0.000 3.340 107 C HA 0.656 5.126 4.460 0.017 0.000 0.333 107 C C 0.495 175.403 174.990 -0.137 0.000 1.464 107 C CA -0.262 58.661 59.018 -0.158 0.000 1.337 107 C CB 1.163 28.775 27.740 -0.214 0.000 1.740 107 C HN 0.786 nan 8.230 nan 0.000 0.450 108 D N -0.402 119.908 120.400 -0.150 0.000 2.360 108 D HA 0.096 4.746 4.640 0.017 0.000 0.210 108 D C 1.659 177.937 176.300 -0.038 0.000 1.047 108 D CA 0.806 54.679 54.000 -0.211 0.000 0.854 108 D CB 0.176 40.876 40.800 -0.168 0.000 0.936 108 D HN 0.802 nan 8.370 nan 0.000 0.514 109 C N -0.352 118.978 119.300 0.049 0.000 2.799 109 C HA 0.366 4.836 4.460 0.017 0.000 0.267 109 C C 1.279 176.333 174.990 0.105 0.000 1.257 109 C CA -0.834 58.228 59.018 0.074 0.000 1.702 109 C CB -1.100 26.683 27.740 0.072 0.000 1.934 109 C HN -0.070 nan 8.230 nan 0.000 0.594 110 R N 2.647 123.245 120.500 0.164 0.000 2.242 110 R HA 0.261 4.611 4.340 0.017 0.000 0.334 110 R C -0.219 176.106 176.300 0.043 0.000 1.071 110 R CA -0.012 56.152 56.100 0.107 0.000 0.922 110 R CB 0.320 30.680 30.300 0.100 0.000 1.023 110 R HN 0.487 nan 8.270 nan 0.000 0.458 111 K N 5.736 126.143 120.400 0.012 0.000 2.485 111 K HA 0.002 4.332 4.320 0.017 0.000 0.277 111 K C -1.475 175.066 176.600 -0.097 0.000 0.990 111 K CA -1.043 55.224 56.287 -0.033 0.000 0.994 111 K CB 0.584 33.072 32.500 -0.021 0.000 0.906 111 K HN 0.493 nan 8.250 nan 0.000 0.488 112 P HA -0.137 nan 4.420 nan 0.000 0.234 112 P C -0.527 176.717 177.300 -0.092 0.000 1.167 112 P CA 0.985 64.004 63.100 -0.135 0.000 0.763 112 P CB 0.036 31.648 31.700 -0.147 0.000 0.835 113 H N 2.055 121.095 119.070 -0.051 0.000 2.897 113 H HA 0.059 4.626 4.556 0.019 0.000 0.347 113 H C -1.098 174.185 175.328 -0.075 0.000 1.068 113 H CA -1.424 54.589 56.048 -0.058 0.000 1.426 113 H CB 0.587 30.319 29.762 -0.049 0.000 1.410 113 H HN 0.112 nan 8.280 nan 0.000 0.597 114 P HA 0.035 nan 4.420 nan 0.000 0.257 114 P C 0.834 178.079 177.300 -0.092 0.000 1.281 114 P CA 0.099 63.159 63.100 -0.066 0.000 0.826 114 P CB 0.216 31.864 31.700 -0.088 0.000 1.237 118 L N -0.470 120.629 121.223 -0.207 0.000 2.056 118 L HA -0.114 4.237 4.340 0.017 0.000 0.207 118 L C 2.329 179.145 176.870 -0.091 0.000 1.078 118 L CA 1.717 56.486 54.840 -0.119 0.000 0.749 118 L CB -0.554 41.450 42.059 -0.092 0.000 0.901 118 L HN 0.244 nan 8.230 nan 0.000 0.433 119 S N 0.227 115.850 115.700 -0.130 0.000 2.359 119 S HA -0.196 4.285 4.470 0.017 0.000 0.224 119 S C 2.222 176.795 174.600 -0.044 0.000 1.035 119 S CA 1.322 59.485 58.200 -0.063 0.000 1.018 119 S CB -0.357 62.828 63.200 -0.025 0.000 0.876 119 S HN 0.497 nan 8.310 nan 0.000 0.448 120 A N 1.869 124.508 122.820 -0.301 0.000 1.908 120 A HA -0.157 4.173 4.320 0.017 0.000 0.218 120 A C 2.094 179.754 177.584 0.127 0.000 1.181 120 A CA 1.679 53.674 52.037 -0.071 0.000 0.627 120 A CB -0.621 18.314 19.000 -0.110 0.000 0.818 120 A HN 0.434 nan 8.150 nan 0.000 0.445 121 R N -0.359 120.197 120.500 0.093 0.000 2.080 121 R HA -0.200 4.151 4.340 0.017 0.000 0.236 121 R C 1.485 177.787 176.300 0.005 0.000 1.137 121 R CA 2.111 58.268 56.100 0.095 0.000 0.943 121 R CB -0.416 29.919 30.300 0.057 0.000 0.846 121 R HN 0.491 nan 8.270 nan 0.000 0.431 122 D N -0.660 119.737 120.400 -0.005 0.000 2.097 122 D HA -0.182 4.468 4.640 0.017 0.000 0.197 122 D C 1.647 177.861 176.300 -0.144 0.000 0.984 122 D CA 1.098 55.064 54.000 -0.057 0.000 0.826 122 D CB -0.516 40.288 40.800 0.007 0.000 0.973 122 D HN 0.281 nan 8.370 nan 0.000 0.460 123 Y N 0.926 121.161 120.300 -0.108 0.000 2.200 123 Y HA -0.048 4.516 4.550 0.023 0.000 0.290 123 Y C 1.795 177.610 175.900 -0.142 0.000 1.137 123 Y CA 1.315 59.370 58.100 -0.074 0.000 1.163 123 Y CB -0.089 38.432 38.460 0.101 0.000 0.988 123 Y HN -0.098 nan 8.280 nan 0.000 0.518 124 L N -0.693 120.424 121.223 -0.177 0.000 2.728 124 L HA 0.123 4.473 4.340 0.017 0.000 0.238 124 L C -0.350 176.481 176.870 -0.066 0.000 1.143 124 L CA -0.020 54.731 54.840 -0.148 0.000 0.937 124 L CB -0.256 41.834 42.059 0.052 0.000 1.225 124 L HN 0.171 nan 8.230 nan 0.000 0.507 125 H N 0.657 119.727 119.070 -0.000 0.000 2.702 125 H HA -0.095 4.473 4.556 0.020 0.000 0.328 125 H C -0.047 175.300 175.328 0.030 0.000 1.111 125 H CA 0.515 56.569 56.048 0.010 0.000 1.109 125 H CB -1.513 28.237 29.762 -0.019 0.000 1.606 125 H HN 0.308 nan 8.280 nan 0.000 0.399 126 I N 1.091 121.722 120.570 0.100 0.000 2.385 126 I HA 0.114 4.294 4.170 0.017 0.000 0.294 126 I C 1.165 177.355 176.117 0.121 0.000 0.988 126 I CA -0.338 61.032 61.300 0.116 0.000 1.265 126 I CB 1.424 39.513 38.000 0.149 0.000 1.388 126 I HN 0.188 nan 8.210 nan 0.000 0.480 130 A N 0.311 123.146 122.820 0.024 0.000 2.307 130 A HA 0.648 4.979 4.320 0.017 0.000 0.218 130 A C 0.858 178.509 177.584 0.113 0.000 1.228 130 A CA 0.906 52.981 52.037 0.063 0.000 0.857 130 A CB -0.242 18.827 19.000 0.116 0.000 0.897 130 A HN 0.366 nan 8.150 nan 0.000 0.495 131 S N -1.653 114.070 115.700 0.038 0.000 2.745 131 S HA 0.773 5.254 4.470 0.017 0.000 0.292 131 S C -0.785 173.729 174.600 -0.143 0.000 1.133 131 S CA -0.263 58.010 58.200 0.121 0.000 0.998 131 S CB 0.646 63.998 63.200 0.254 0.000 1.087 131 S HN 0.389 nan 8.310 nan 0.000 0.551 135 G N 2.364 111.199 108.800 0.058 0.000 2.600 135 G HA2 0.652 4.622 3.960 0.017 0.000 0.293 135 G HA3 0.652 4.622 3.960 0.017 0.000 0.293 135 G C -0.718 174.203 174.900 0.035 0.000 1.408 135 G CA 0.257 45.385 45.100 0.047 0.000 0.782 135 G HN 0.672 nan 8.290 nan 0.000 0.482 136 D N -1.085 119.329 120.400 0.023 0.000 2.433 136 D HA 0.169 4.820 4.640 0.017 0.000 0.211 136 D C 0.368 176.673 176.300 0.009 0.000 1.114 136 D CA 0.266 54.275 54.000 0.015 0.000 0.837 136 D CB 0.708 41.510 40.800 0.004 0.000 0.984 136 D HN 0.327 nan 8.370 nan 0.000 0.505 137 K N 0.017 120.422 120.400 0.007 0.000 2.340 137 K HA 0.290 4.621 4.320 0.017 0.000 0.244 137 K C 0.442 177.040 176.600 -0.004 0.000 0.973 137 K CA -0.972 55.315 56.287 0.000 0.000 0.828 137 K CB 2.713 35.212 32.500 -0.002 0.000 1.226 137 K HN -0.169 nan 8.250 nan 0.000 0.437 138 L N 2.507 123.724 121.223 -0.009 0.000 2.012 138 L HA -0.222 4.128 4.340 0.017 0.000 0.210 138 L C 2.211 179.065 176.870 -0.025 0.000 1.073 138 L CA 2.027 56.857 54.840 -0.015 0.000 0.748 138 L CB -0.605 41.444 42.059 -0.018 0.000 0.891 138 L HN 0.850 nan 8.230 nan 0.000 0.431 139 E N -0.838 119.345 120.200 -0.029 0.000 2.130 139 E HA -0.200 4.161 4.350 0.017 0.000 0.196 139 E C 0.286 176.863 176.600 -0.038 0.000 0.998 139 E CA 1.004 57.379 56.400 -0.042 0.000 0.806 139 E CB -0.884 28.791 29.700 -0.041 0.000 0.738 139 E HN 0.547 nan 8.360 nan 0.000 0.459 143 A N 1.270 124.045 122.820 -0.074 0.000 1.933 143 A HA 0.022 4.352 4.320 0.017 0.000 0.218 143 A C 2.093 179.600 177.584 -0.129 0.000 1.175 143 A CA 1.968 53.950 52.037 -0.090 0.000 0.628 143 A CB -0.570 18.376 19.000 -0.091 0.000 0.814 143 A HN 0.398 nan 8.150 nan 0.000 0.444 144 A N 0.013 122.754 122.820 -0.131 0.000 1.902 144 A HA -0.007 4.323 4.320 0.017 0.000 0.217 144 A C 2.329 179.836 177.584 -0.129 0.000 1.181 144 A CA 2.190 54.132 52.037 -0.158 0.000 0.623 144 A CB -1.250 17.675 19.000 -0.124 0.000 0.818 144 A HN 1.134 nan 8.150 nan 0.000 0.443 145 V N -2.409 117.447 119.914 -0.097 0.000 2.427 145 V HA -0.034 4.096 4.120 0.017 0.000 0.248 145 V C 2.490 178.538 176.094 -0.076 0.000 1.051 145 V CA 1.795 64.046 62.300 -0.082 0.000 1.048 145 V CB -1.462 30.323 31.823 -0.063 0.000 0.666 145 V HN 0.491 nan 8.190 nan 0.000 0.456 146 A N 0.518 123.293 122.820 -0.075 0.000 2.015 146 A HA 0.339 4.669 4.320 0.017 0.000 0.219 146 A C 2.207 179.743 177.584 -0.081 0.000 1.163 146 A CA 1.614 53.613 52.037 -0.065 0.000 0.646 146 A CB -0.658 18.312 19.000 -0.049 0.000 0.806 146 A HN 1.040 nan 8.150 nan 0.000 0.448 147 A N -1.458 121.292 122.820 -0.117 0.000 2.345 147 A HA 0.367 4.697 4.320 0.017 0.000 0.225 147 A C 0.789 178.303 177.584 -0.116 0.000 1.243 147 A CA 0.504 52.458 52.037 -0.139 0.000 0.875 147 A CB -0.468 18.391 19.000 -0.236 0.000 0.929 147 A HN 0.539 nan 8.150 nan 0.000 0.502 148 N N -1.263 117.380 118.700 -0.095 0.000 2.776 148 N HA -0.138 4.612 4.740 0.017 0.000 0.249 148 N C -0.486 174.977 175.510 -0.078 0.000 1.111 148 N CA 0.857 53.863 53.050 -0.074 0.000 0.711 148 N CB -1.900 36.557 38.487 -0.050 0.000 1.065 148 N HN 0.178 nan 8.380 nan 0.000 0.556 149 V N 0.022 119.872 119.914 -0.105 0.000 2.572 149 V HA 0.278 4.408 4.120 0.017 0.000 0.291 149 V C 2.079 178.089 176.094 -0.140 0.000 1.039 149 V CA 0.685 62.929 62.300 -0.094 0.000 1.055 149 V CB 1.018 32.774 31.823 -0.111 0.000 0.969 149 V HN 0.454 nan 8.190 nan 0.000 0.482 150 G N 4.210 112.906 108.800 -0.174 0.000 2.422 150 G HA2 -0.076 3.894 3.960 0.017 0.000 0.218 150 G HA3 -0.076 3.894 3.960 0.017 0.000 0.218 150 G C 0.616 175.301 174.900 -0.358 0.000 1.146 150 G CA 0.786 45.742 45.100 -0.241 0.000 0.769 150 G HN 0.634 nan 8.290 nan 0.000 0.547 151 T N 0.459 114.699 114.554 -0.524 0.000 2.881 151 T HA 0.465 4.825 4.350 0.017 0.000 0.291 151 T C -0.883 173.550 174.700 -0.445 0.000 0.990 151 T CA -0.626 61.088 62.100 -0.645 0.000 0.976 151 T CB 2.148 70.337 68.868 -1.132 0.000 0.970 151 T HN 0.048 nan 8.240 nan 0.000 0.438 152 K N 2.519 122.718 120.400 -0.334 0.000 2.281 152 K HA 0.602 4.933 4.320 0.017 0.000 0.272 152 K C -0.841 175.679 176.600 -0.133 0.000 1.048 152 K CA -0.690 55.493 56.287 -0.173 0.000 0.898 152 K CB 1.455 33.884 32.500 -0.119 0.000 1.128 152 K HN 0.295 nan 8.250 nan 0.000 0.460 153 V N 5.188 125.078 119.914 -0.040 0.000 2.384 153 V HA 0.325 4.455 4.120 0.017 0.000 0.287 153 V C -0.112 176.034 176.094 0.088 0.000 1.020 153 V CA -0.886 61.461 62.300 0.078 0.000 0.850 153 V CB 1.303 33.215 31.823 0.148 0.000 0.987 153 V HN 0.673 nan 8.190 nan 0.000 0.436 154 L N 5.481 126.767 121.223 0.104 0.000 2.325 154 L HA 0.725 5.075 4.340 0.017 0.000 0.279 154 L C -0.218 176.702 176.870 0.083 0.000 1.054 154 L CA -0.586 54.299 54.840 0.076 0.000 0.804 154 L CB 2.022 44.120 42.059 0.064 0.000 1.200 154 L HN 0.644 nan 8.230 nan 0.000 0.436 155 V N 0.998 120.948 119.914 0.059 0.000 3.046 155 V HA 0.538 4.668 4.120 0.017 0.000 0.316 155 V C 0.233 176.346 176.094 0.032 0.000 1.104 155 V CA -0.903 61.428 62.300 0.051 0.000 1.006 155 V CB 1.922 33.773 31.823 0.046 0.000 1.058 155 V HN 0.756 nan 8.190 nan 0.000 0.440 156 R N 0.250 120.765 120.500 0.025 0.000 2.466 156 R HA 0.167 4.517 4.340 0.017 0.000 0.279 156 R C 1.221 177.523 176.300 0.004 0.000 0.976 156 R CA 0.643 56.752 56.100 0.015 0.000 1.081 156 R CB 0.155 30.464 30.300 0.015 0.000 1.215 156 R HN 0.983 nan 8.270 nan 0.000 0.546 157 T N -3.131 111.424 114.554 0.002 0.000 3.148 157 T HA 0.164 4.524 4.350 0.017 0.000 0.253 157 T C 1.079 175.759 174.700 -0.032 0.000 1.134 157 T CA 0.293 62.386 62.100 -0.013 0.000 1.051 157 T CB 0.647 69.509 68.868 -0.010 0.000 0.959 157 T HN 0.242 nan 8.240 nan 0.000 0.525 158 G N 1.004 109.788 108.800 -0.026 0.000 3.356 158 G HA2 0.418 4.388 3.960 0.017 0.000 0.178 158 G HA3 0.418 4.388 3.960 0.017 0.000 0.178 158 G C -0.806 174.077 174.900 -0.028 0.000 1.175 158 G CA -1.028 44.047 45.100 -0.041 0.000 0.840 158 G HN 0.204 nan 8.290 nan 0.000 0.658 159 K N 1.484 121.868 120.400 -0.026 0.000 2.550 159 K HA 0.054 4.384 4.320 0.017 0.000 0.280 159 K C -2.356 174.239 176.600 -0.009 0.000 0.987 159 K CA -0.345 55.931 56.287 -0.019 0.000 1.048 159 K CB 0.371 32.862 32.500 -0.016 0.000 0.879 159 K HN 0.064 nan 8.250 nan 0.000 0.491 160 P HA 0.045 nan 4.420 nan 0.000 0.271 160 P C 0.123 177.424 177.300 0.001 0.000 1.220 160 P CA -0.182 62.918 63.100 -0.001 0.000 0.768 160 P CB 0.308 32.008 31.700 0.000 0.000 0.848 161 I N 0.166 120.739 120.570 0.005 0.000 3.060 161 I HA 0.276 4.456 4.170 0.017 0.000 0.285 161 I C 0.504 176.625 176.117 0.006 0.000 1.190 161 I CA -0.337 60.967 61.300 0.007 0.000 1.363 161 I CB 0.279 38.287 38.000 0.013 0.000 1.396 161 I HN 0.269 nan 8.210 nan 0.000 0.607 162 T N 0.279 114.836 114.554 0.005 0.000 2.944 162 T HA 0.482 4.843 4.350 0.017 0.000 0.284 162 T C -2.001 172.703 174.700 0.006 0.000 1.010 162 T CA -1.832 60.270 62.100 0.004 0.000 1.025 162 T CB 1.583 70.451 68.868 0.001 0.000 1.079 162 T HN 0.467 nan 8.240 nan 0.000 0.516 163 P HA 0.035 nan 4.420 nan 0.000 0.221 163 P C 1.090 178.393 177.300 0.006 0.000 1.150 163 P CA 0.703 63.807 63.100 0.007 0.000 0.800 163 P CB 0.118 31.822 31.700 0.006 0.000 0.787 164 E N -0.136 120.065 120.200 0.002 0.000 2.072 164 E HA -0.099 4.261 4.350 0.017 0.000 0.191 164 E C 2.147 178.746 176.600 -0.001 0.000 0.985 164 E CA 1.436 57.836 56.400 -0.001 0.000 0.801 164 E CB -1.236 28.461 29.700 -0.005 0.000 0.750 164 E HN 0.110 nan 8.360 nan 0.000 0.452 165 A N 0.982 123.803 122.820 0.001 0.000 1.902 165 A HA -0.243 4.088 4.320 0.017 0.000 0.217 165 A C 2.024 179.615 177.584 0.010 0.000 1.181 165 A CA 1.662 53.701 52.037 0.003 0.000 0.623 165 A CB -0.499 18.504 19.000 0.005 0.000 0.818 165 A HN 0.208 nan 8.150 nan 0.000 0.443 166 E N -0.091 120.118 120.200 0.016 0.000 2.085 166 E HA -0.201 4.159 4.350 0.017 0.000 0.194 166 E C 1.728 178.342 176.600 0.023 0.000 0.994 166 E CA 1.192 57.608 56.400 0.025 0.000 0.801 166 E CB -0.221 29.494 29.700 0.025 0.000 0.743 166 E HN 0.545 nan 8.360 nan 0.000 0.453 167 N N 0.511 119.220 118.700 0.014 0.000 2.205 167 N HA -0.137 4.613 4.740 0.017 0.000 0.186 167 N C 1.438 176.951 175.510 0.005 0.000 1.015 167 N CA 1.244 54.300 53.050 0.010 0.000 0.862 167 N CB -0.174 38.316 38.487 0.005 0.000 0.986 167 N HN 0.119 nan 8.380 nan 0.000 0.429 168 A N -0.296 122.523 122.820 -0.001 0.000 2.218 168 A HA 0.473 4.803 4.320 0.017 0.000 0.209 168 A C 1.009 178.584 177.584 -0.014 0.000 1.168 168 A CA 0.234 52.264 52.037 -0.012 0.000 0.804 168 A CB -0.055 18.934 19.000 -0.019 0.000 0.834 168 A HN 0.266 nan 8.150 nan 0.000 0.482 169 A N -0.442 122.380 122.820 0.003 0.000 2.279 169 A HA 0.517 4.848 4.320 0.017 0.000 0.303 169 A C 0.354 177.949 177.584 0.018 0.000 1.108 169 A CA -0.264 51.776 52.037 0.005 0.000 0.830 169 A CB 0.545 19.567 19.000 0.038 0.000 1.106 169 A HN 0.215 nan 8.150 nan 0.000 0.493 170 D N -0.354 120.038 120.400 -0.014 0.000 2.201 170 D HA 0.031 4.681 4.640 0.017 0.000 0.209 170 D C -0.405 176.055 176.300 0.265 0.000 0.961 170 D CA 1.231 55.238 54.000 0.011 0.000 0.861 170 D CB 0.153 40.822 40.800 -0.218 0.000 0.997 170 D HN 0.584 nan 8.370 nan 0.000 0.486 171 W N 0.653 121.972 121.300 0.032 0.000 2.864 171 W HA 0.507 5.178 4.660 0.019 0.000 0.343 171 W C -0.724 175.813 176.519 0.030 0.000 1.109 171 W CA -0.989 56.378 57.345 0.036 0.000 1.192 171 W CB 0.853 30.347 29.460 0.056 0.000 1.426 171 W HN -0.483 nan 8.180 nan 0.000 0.529 172 V N 4.110 124.178 119.914 0.257 0.000 2.444 172 V HA 0.492 4.622 4.120 0.017 0.000 0.294 172 V C -0.141 176.024 176.094 0.117 0.000 1.022 172 V CA -0.736 61.655 62.300 0.151 0.000 0.850 172 V CB 1.155 33.033 31.823 0.092 0.000 0.992 172 V HN 0.370 nan 8.190 nan 0.000 0.426 173 L N 3.157 124.449 121.223 0.115 0.000 2.303 173 L HA 0.609 4.959 4.340 0.017 0.000 0.266 173 L C 1.104 178.003 176.870 0.048 0.000 1.011 173 L CA -0.824 54.059 54.840 0.072 0.000 0.818 173 L CB 1.751 43.866 42.059 0.093 0.000 1.326 173 L HN 0.424 nan 8.230 nan 0.000 0.435 174 N N -0.189 118.527 118.700 0.027 0.000 2.188 174 N HA -0.060 4.690 4.740 0.017 0.000 0.184 174 N C 0.300 175.824 175.510 0.024 0.000 1.018 174 N CA 0.745 53.807 53.050 0.020 0.000 0.858 174 N CB 0.331 38.824 38.487 0.010 0.000 0.989 174 N HN 0.567 nan 8.380 nan 0.000 0.426 175 S N -1.415 114.302 115.700 0.029 0.000 2.567 175 S HA 0.223 4.703 4.470 0.017 0.000 0.270 175 S C 0.209 174.831 174.600 0.037 0.000 1.152 175 S CA -0.695 57.523 58.200 0.030 0.000 0.835 175 S CB 0.504 63.718 63.200 0.022 0.000 1.115 175 S HN -0.030 nan 8.310 nan 0.000 0.459 176 L N 3.740 124.986 121.223 0.038 0.000 2.187 176 L HA 0.208 4.558 4.340 0.017 0.000 0.213 176 L C 2.356 179.240 176.870 0.023 0.000 1.100 176 L CA 2.809 57.671 54.840 0.036 0.000 0.765 176 L CB -1.060 41.025 42.059 0.043 0.000 0.904 176 L HN 0.868 nan 8.230 nan 0.000 0.437 177 A N -0.720 122.115 122.820 0.024 0.000 1.978 177 A HA -0.208 4.122 4.320 0.017 0.000 0.220 177 A C 1.832 179.421 177.584 0.008 0.000 1.170 177 A CA 1.947 53.993 52.037 0.016 0.000 0.636 177 A CB -0.657 18.353 19.000 0.017 0.000 0.810 177 A HN 0.609 nan 8.150 nan 0.000 0.448 178 D N -0.835 119.572 120.400 0.011 0.000 2.349 178 D HA 0.025 4.676 4.640 0.017 0.000 0.215 178 D C 1.598 177.899 176.300 0.003 0.000 1.016 178 D CA 0.164 54.165 54.000 0.002 0.000 0.870 178 D CB 0.005 40.804 40.800 -0.002 0.000 0.917 178 D HN 0.368 nan 8.370 nan 0.000 0.524 179 L N 1.548 122.779 121.223 0.013 0.000 2.042 179 L HA -0.079 4.271 4.340 0.017 0.000 0.210 179 L C -0.902 175.955 176.870 -0.022 0.000 1.076 179 L CA 2.035 56.881 54.840 0.010 0.000 0.749 179 L CB -1.109 40.929 42.059 -0.035 0.000 0.893 179 L HN -0.069 nan 8.230 nan 0.000 0.432 180 P HA -0.160 nan 4.420 nan 0.000 0.215 180 P C 1.484 178.790 177.300 0.009 0.000 1.157 180 P CA 1.195 64.292 63.100 -0.004 0.000 0.863 180 P CB -0.058 31.647 31.700 0.007 0.000 0.787 181 Q N -0.696 119.101 119.800 -0.004 0.000 2.084 181 Q HA -0.097 4.253 4.340 0.017 0.000 0.202 181 Q C 2.220 178.201 176.000 -0.031 0.000 0.978 181 Q CA 1.831 57.627 55.803 -0.013 0.000 0.844 181 Q CB -1.162 27.562 28.738 -0.023 0.000 0.898 181 Q HN 0.162 nan 8.270 nan 0.000 0.426 182 A N 0.665 123.453 122.820 -0.054 0.000 1.933 182 A HA -0.140 4.190 4.320 0.017 0.000 0.218 182 A C 2.137 179.698 177.584 -0.039 0.000 1.175 182 A CA 1.063 53.013 52.037 -0.146 0.000 0.628 182 A CB -0.590 18.283 19.000 -0.211 0.000 0.814 182 A HN 0.325 nan 8.150 nan 0.000 0.444 183 I N -0.855 119.769 120.570 0.090 0.000 2.353 183 I HA -0.226 3.954 4.170 0.017 0.000 0.248 183 I C 2.401 178.617 176.117 0.165 0.000 1.119 183 I CA 1.350 62.772 61.300 0.203 0.000 1.417 183 I CB -0.271 37.786 38.000 0.094 0.000 1.078 183 I HN 0.285 nan 8.210 nan 0.000 0.421 184 K N 1.048 121.503 120.400 0.092 0.000 2.097 184 K HA -0.130 4.200 4.320 0.017 0.000 0.206 184 K C 1.621 178.254 176.600 0.055 0.000 1.049 184 K CA 1.040 57.370 56.287 0.072 0.000 0.933 184 K CB -0.024 32.502 32.500 0.042 0.000 0.717 184 K HN 0.241 nan 8.250 nan 0.000 0.442 185 K N 1.191 121.607 120.400 0.026 0.000 2.589 185 K HA -0.037 4.293 4.320 0.017 0.000 0.192 185 K C 0.514 177.135 176.600 0.034 0.000 1.029 185 K CA 0.509 56.799 56.287 0.005 0.000 1.031 185 K CB 0.072 32.544 32.500 -0.047 0.000 0.821 185 K HN 0.277 nan 8.250 nan 0.000 0.502 186 Q N 0.000 119.855 119.800 0.092 0.000 2.315 186 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 186 Q CA 0.000 55.883 55.803 0.133 0.000 1.022 186 Q CB 0.000 28.884 28.738 0.243 0.000 1.108 186 Q HN 0.000 nan 8.270 nan 0.000 0.481