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 3kxy_1_L DATA FIRST_RESID 2 DATA SEQUENCE DLTSKVNRLL AEFAGRIGLP SLSLDEEGMA SLLFDEQVGV TLLLLAERER DATA SEQUENCE LLLEADVVGI DVLGEGIFRQ LASFNRHWHR FDLHFGFDEL TGKVQLYAQI DATA SEQUENCE LAAQLTLECF EATLANLLDH AEFWQRLLPC 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.297 176.300 -0.005 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 L N 1.606 122.827 121.223 -0.004 0.000 2.240 3 L HA 0.243 4.582 4.340 -0.000 0.000 0.211 3 L C 1.930 178.794 176.870 -0.010 0.000 1.106 3 L CA 2.009 56.845 54.840 -0.006 0.000 0.793 3 L CB -0.601 41.456 42.059 -0.002 0.000 0.927 3 L HN 0.115 nan 8.230 nan 0.000 0.446 4 T N -1.529 113.020 114.554 -0.008 0.000 2.851 4 T HA -0.072 4.278 4.350 -0.000 0.000 0.262 4 T C 1.930 176.621 174.700 -0.015 0.000 1.043 4 T CA 1.416 63.510 62.100 -0.010 0.000 1.140 4 T CB -0.070 68.795 68.868 -0.005 0.000 0.872 4 T HN 0.326 nan 8.240 nan 0.000 0.446 5 S N 1.009 116.702 115.700 -0.012 0.000 2.399 5 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 5 S C 1.955 176.543 174.600 -0.019 0.000 1.022 5 S CA 0.947 59.140 58.200 -0.013 0.000 0.983 5 S CB -0.132 63.063 63.200 -0.008 0.000 0.803 5 S HN 0.466 nan 8.310 nan 0.000 0.480 6 K N 1.268 121.655 120.400 -0.021 0.000 2.001 6 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 6 K C 1.930 178.501 176.600 -0.048 0.000 1.048 6 K CA 1.207 57.478 56.287 -0.027 0.000 0.932 6 K CB -0.236 32.251 32.500 -0.021 0.000 0.715 6 K HN 0.155 nan 8.250 nan 0.000 0.437 7 V N 2.485 122.365 119.914 -0.057 0.000 2.343 7 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 7 V C 1.922 177.953 176.094 -0.105 0.000 1.051 7 V CA 1.866 64.106 62.300 -0.099 0.000 1.036 7 V CB -0.685 31.089 31.823 -0.081 0.000 0.654 7 V HN 0.407 nan 8.190 nan 0.000 0.451 8 N N 0.132 118.796 118.700 -0.060 0.000 2.289 8 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 8 N C 1.964 177.452 175.510 -0.037 0.000 1.016 8 N CA 1.297 54.322 53.050 -0.042 0.000 0.872 8 N CB -0.382 38.092 38.487 -0.021 0.000 0.973 8 N HN 0.501 nan 8.380 nan 0.000 0.433 9 R N 0.599 121.076 120.500 -0.039 0.000 2.119 9 R HA 0.113 4.453 4.340 -0.000 0.000 0.222 9 R C 2.018 178.297 176.300 -0.034 0.000 1.088 9 R CA 0.456 56.541 56.100 -0.027 0.000 0.984 9 R CB 0.036 30.324 30.300 -0.020 0.000 0.884 9 R HN 0.137 nan 8.270 nan 0.000 0.447 10 L N 0.308 121.485 121.223 -0.077 0.000 2.068 10 L HA -0.096 4.244 4.340 -0.000 0.000 0.204 10 L C 2.265 179.069 176.870 -0.110 0.000 1.076 10 L CA 0.907 55.680 54.840 -0.112 0.000 0.753 10 L CB -0.373 41.557 42.059 -0.215 0.000 0.910 10 L HN 0.219 nan 8.230 nan 0.000 0.439 11 L N -0.119 121.010 121.223 -0.157 0.000 2.131 11 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 11 L C 2.875 179.801 176.870 0.093 0.000 1.092 11 L CA 0.956 55.768 54.840 -0.047 0.000 0.759 11 L CB -0.753 41.265 42.059 -0.068 0.000 0.903 11 L HN 0.248 nan 8.230 nan 0.000 0.435 12 A N 0.120 122.962 122.820 0.035 0.000 1.858 12 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 12 A C 2.211 179.825 177.584 0.050 0.000 1.190 12 A CA 1.648 53.708 52.037 0.038 0.000 0.617 12 A CB -0.395 18.614 19.000 0.015 0.000 0.827 12 A HN 0.427 nan 8.150 nan 0.000 0.443 13 E N -1.394 118.839 120.200 0.056 0.000 2.072 13 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 13 E C 1.817 178.477 176.600 0.100 0.000 0.985 13 E CA 1.191 57.628 56.400 0.062 0.000 0.801 13 E CB -0.302 29.433 29.700 0.058 0.000 0.750 13 E HN 0.682 nan 8.360 nan 0.000 0.452 14 F N 1.974 121.931 119.950 0.012 0.000 2.091 14 F HA -0.253 4.274 4.527 0.000 0.000 0.299 14 F C 2.220 178.069 175.800 0.082 0.000 1.103 14 F CA 1.622 59.665 58.000 0.072 0.000 1.228 14 F CB -0.420 38.638 39.000 0.097 0.000 0.984 14 F HN -0.057 nan 8.300 nan 0.000 0.477 15 A N 0.545 123.350 122.820 -0.025 0.000 1.883 15 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 15 A C 2.521 180.015 177.584 -0.151 0.000 1.186 15 A CA 1.901 53.860 52.037 -0.130 0.000 0.624 15 A CB -1.886 17.130 19.000 0.027 0.000 0.822 15 A HN 0.562 nan 8.150 nan 0.000 0.444 16 G N -0.637 108.119 108.800 -0.073 0.000 2.418 16 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 16 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 16 G C 1.743 176.595 174.900 -0.080 0.000 1.158 16 G CA 0.880 45.945 45.100 -0.057 0.000 0.771 16 G HN 0.598 nan 8.290 nan 0.000 0.545 17 R N -0.323 120.118 120.500 -0.097 0.000 2.115 17 R HA 0.171 4.511 4.340 -0.000 0.000 0.230 17 R C 2.305 178.525 176.300 -0.134 0.000 1.111 17 R CA 0.721 56.770 56.100 -0.084 0.000 0.976 17 R CB -0.200 30.080 30.300 -0.033 0.000 0.870 17 R HN 0.367 nan 8.270 nan 0.000 0.445 18 I N -0.972 119.443 120.570 -0.259 0.000 3.228 18 I HA 0.059 4.229 4.170 -0.000 0.000 0.279 18 I C 1.116 177.148 176.117 -0.141 0.000 1.221 18 I CA 0.761 61.921 61.300 -0.233 0.000 1.458 18 I CB 0.497 38.250 38.000 -0.412 0.000 1.105 18 I HN 0.466 nan 8.210 nan 0.000 0.445 19 G N 1.042 109.764 108.800 -0.130 0.000 2.192 19 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.193 19 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.193 19 G C 0.257 175.116 174.900 -0.069 0.000 0.999 19 G CA -0.573 44.480 45.100 -0.078 0.000 0.659 19 G HN 0.156 nan 8.290 nan 0.000 0.503 20 L N 1.877 123.046 121.223 -0.089 0.000 2.490 20 L HA 0.201 4.541 4.340 -0.000 0.000 0.274 20 L C 0.273 177.122 176.870 -0.035 0.000 1.201 20 L CA -0.999 53.807 54.840 -0.056 0.000 0.869 20 L CB 0.667 42.697 42.059 -0.047 0.000 1.123 20 L HN 0.035 nan 8.230 nan 0.000 0.484 21 P HA -0.062 nan 4.420 nan 0.000 0.215 21 P C -0.049 177.247 177.300 -0.006 0.000 1.157 21 P CA 0.863 63.955 63.100 -0.014 0.000 0.863 21 P CB 0.407 32.100 31.700 -0.011 0.000 0.787 22 S N -1.502 114.199 115.700 0.002 0.000 2.565 22 S HA 0.605 5.075 4.470 -0.000 0.000 0.269 22 S C -1.553 173.064 174.600 0.029 0.000 1.153 22 S CA -0.439 57.769 58.200 0.012 0.000 0.835 22 S CB 1.670 64.876 63.200 0.009 0.000 1.122 22 S HN 0.035 nan 8.310 nan 0.000 0.462 23 L N 2.284 123.531 121.223 0.040 0.000 2.565 23 L HA 0.796 5.136 4.340 -0.000 0.000 0.261 23 L C -1.176 175.720 176.870 0.043 0.000 0.932 23 L CA 0.271 55.149 54.840 0.062 0.000 0.878 23 L CB 1.624 43.758 42.059 0.124 0.000 1.333 23 L HN 0.955 nan 8.230 nan 0.000 0.409 24 S N 3.356 119.076 115.700 0.034 0.000 2.611 24 S HA 0.717 5.187 4.470 -0.000 0.000 0.268 24 S C -1.228 173.382 174.600 0.018 0.000 1.156 24 S CA -1.090 57.120 58.200 0.017 0.000 0.817 24 S CB 1.012 64.219 63.200 0.011 0.000 1.122 24 S HN 0.599 nan 8.310 nan 0.000 0.466 25 L N 2.324 123.552 121.223 0.009 0.000 2.349 25 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 25 L C 0.496 177.373 176.870 0.013 0.000 1.115 25 L CA -0.726 54.122 54.840 0.013 0.000 0.820 25 L CB 0.301 42.363 42.059 0.006 0.000 1.135 25 L HN 0.868 nan 8.230 nan 0.000 0.445 26 D N 1.077 121.487 120.400 0.016 0.000 2.376 26 D HA -0.043 4.597 4.640 -0.000 0.000 0.268 26 D C 0.962 177.269 176.300 0.012 0.000 1.252 26 D CA -0.347 53.661 54.000 0.014 0.000 1.041 26 D CB 0.264 41.074 40.800 0.016 0.000 1.109 26 D HN 0.682 nan 8.370 nan 0.000 0.552 27 E N -0.722 119.484 120.200 0.010 0.000 2.153 27 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 27 E C 1.081 177.687 176.600 0.010 0.000 0.988 27 E CA 0.958 57.363 56.400 0.009 0.000 0.811 27 E CB -0.293 29.411 29.700 0.008 0.000 0.746 27 E HN 0.391 nan 8.360 nan 0.000 0.466 28 E N 0.448 120.656 120.200 0.013 0.000 2.481 28 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 28 E C 1.231 177.841 176.600 0.016 0.000 1.047 28 E CA 0.736 57.144 56.400 0.014 0.000 0.867 28 E CB 0.396 30.106 29.700 0.017 0.000 0.858 28 E HN 0.522 nan 8.360 nan 0.000 0.513 29 G N 1.593 110.402 108.800 0.016 0.000 2.176 29 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 29 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 29 G C 0.214 175.129 174.900 0.024 0.000 1.024 29 G CA 0.859 45.969 45.100 0.017 0.000 0.755 29 G HN 0.178 nan 8.290 nan 0.000 0.507 30 M N -0.729 118.887 119.600 0.027 0.000 2.761 30 M HA 0.800 5.280 4.480 -0.000 0.000 0.305 30 M C -0.038 176.286 176.300 0.041 0.000 1.235 30 M CA -0.338 54.984 55.300 0.037 0.000 0.850 30 M CB 2.614 35.236 32.600 0.037 0.000 1.744 30 M HN 0.939 nan 8.290 nan 0.000 0.480 31 A N 1.088 123.940 122.820 0.054 0.000 2.518 31 A HA 0.582 4.902 4.320 -0.000 0.000 0.295 31 A C -0.916 176.713 177.584 0.076 0.000 1.052 31 A CA -0.773 51.301 52.037 0.061 0.000 0.824 31 A CB 0.894 19.935 19.000 0.068 0.000 1.325 31 A HN 0.783 nan 8.150 nan 0.000 0.394 32 S N 2.202 117.938 115.700 0.061 0.000 2.565 32 S HA 0.919 5.389 4.470 -0.000 0.000 0.290 32 S C -0.333 174.300 174.600 0.054 0.000 1.150 32 S CA -0.598 57.640 58.200 0.064 0.000 1.058 32 S CB 1.106 64.332 63.200 0.042 0.000 1.032 32 S HN 0.780 nan 8.310 nan 0.000 0.510 33 L N 1.403 122.666 121.223 0.066 0.000 2.376 33 L HA 0.658 4.998 4.340 -0.000 0.000 0.258 33 L C -1.440 175.376 176.870 -0.089 0.000 1.013 33 L CA -1.134 53.681 54.840 -0.041 0.000 0.822 33 L CB 2.039 44.090 42.059 -0.014 0.000 1.388 33 L HN 0.611 nan 8.230 nan 0.000 0.413 34 L N 1.375 122.424 121.223 -0.290 0.000 2.349 34 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 34 L C -1.553 175.093 176.870 -0.373 0.000 0.996 34 L CA 0.100 54.830 54.840 -0.183 0.000 0.825 34 L CB 1.300 43.301 42.059 -0.095 0.000 1.243 34 L HN 0.228 nan 8.230 nan 0.000 0.412 35 F N 4.069 124.040 119.950 0.034 0.000 2.467 35 F HA 0.420 4.948 4.527 0.000 0.000 0.336 35 F C 0.549 176.363 175.800 0.023 0.000 1.123 35 F CA -0.533 57.487 58.000 0.034 0.000 0.964 35 F CB 1.421 40.445 39.000 0.040 0.000 1.136 35 F HN 0.588 nan 8.300 nan 0.000 0.447 36 D N 1.113 121.607 120.400 0.158 0.000 3.079 36 D HA -0.247 4.393 4.640 -0.000 0.000 0.214 36 D C 0.435 176.771 176.300 0.060 0.000 1.145 36 D CA 1.390 55.448 54.000 0.097 0.000 0.958 36 D CB -1.231 39.631 40.800 0.103 0.000 1.117 36 D HN 0.750 nan 8.370 nan 0.000 0.416 37 E N -1.802 118.425 120.200 0.045 0.000 3.065 37 E HA -0.295 4.055 4.350 -0.000 0.000 0.277 37 E C 1.049 177.670 176.600 0.035 0.000 1.008 37 E CA 1.713 58.128 56.400 0.025 0.000 0.864 37 E CB -1.444 28.263 29.700 0.013 0.000 1.439 37 E HN 0.721 nan 8.360 nan 0.000 0.445 38 Q N -1.499 118.334 119.800 0.055 0.000 2.123 38 Q HA 0.255 4.595 4.340 -0.000 0.000 0.244 38 Q C -0.520 175.519 176.000 0.065 0.000 0.769 38 Q CA 0.245 56.078 55.803 0.050 0.000 0.938 38 Q CB 1.760 30.523 28.738 0.042 0.000 1.170 38 Q HN 0.075 nan 8.270 nan 0.000 0.469 39 V N 0.948 120.920 119.914 0.098 0.000 2.443 39 V HA 0.626 4.746 4.120 -0.000 0.000 0.293 39 V C -0.172 176.016 176.094 0.156 0.000 1.021 39 V CA -0.806 61.562 62.300 0.113 0.000 0.848 39 V CB 1.505 33.398 31.823 0.117 0.000 0.998 39 V HN 0.190 nan 8.190 nan 0.000 0.424 40 G N 2.845 111.710 108.800 0.108 0.000 2.368 40 G HA2 0.604 4.564 3.960 -0.000 0.000 0.320 40 G HA3 0.604 4.564 3.960 -0.000 0.000 0.320 40 G C -1.246 173.716 174.900 0.103 0.000 1.158 40 G CA -0.555 44.611 45.100 0.111 0.000 0.912 40 G HN 0.659 nan 8.290 nan 0.000 0.456 41 V N 2.003 122.012 119.914 0.159 0.000 2.656 41 V HA 0.840 4.960 4.120 -0.000 0.000 0.307 41 V C -0.402 175.761 176.094 0.115 0.000 1.051 41 V CA -0.527 61.840 62.300 0.112 0.000 0.893 41 V CB 2.254 34.144 31.823 0.112 0.000 0.999 41 V HN 0.819 nan 8.190 nan 0.000 0.426 42 T N 7.400 121.997 114.554 0.071 0.000 2.792 42 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 42 T C -0.393 174.354 174.700 0.079 0.000 0.990 42 T CA -0.474 61.672 62.100 0.076 0.000 0.960 42 T CB 0.600 69.502 68.868 0.058 0.000 0.939 42 T HN 0.632 nan 8.240 nan 0.000 0.439 43 L N 3.981 125.260 121.223 0.094 0.000 2.468 43 L HA 0.706 5.046 4.340 -0.000 0.000 0.254 43 L C -0.518 176.398 176.870 0.077 0.000 1.171 43 L CA -1.053 53.844 54.840 0.096 0.000 0.809 43 L CB 0.710 42.839 42.059 0.117 0.000 1.155 43 L HN 0.507 nan 8.230 nan 0.000 0.473 44 L N 2.381 123.648 121.223 0.073 0.000 2.845 44 L HA 0.345 4.685 4.340 -0.000 0.000 0.253 44 L C -1.382 175.518 176.870 0.050 0.000 0.959 44 L CA -0.239 54.635 54.840 0.058 0.000 1.001 44 L CB 1.394 43.490 42.059 0.062 0.000 1.374 44 L HN 0.376 nan 8.230 nan 0.000 0.469 45 L N 5.625 126.870 121.223 0.037 0.000 2.278 45 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 45 L C -1.017 175.867 176.870 0.023 0.000 1.072 45 L CA 0.227 55.083 54.840 0.027 0.000 0.819 45 L CB 0.655 42.724 42.059 0.015 0.000 1.176 45 L HN 0.624 nan 8.230 nan 0.000 0.435 46 L N 7.088 128.325 121.223 0.023 0.000 2.314 46 L HA 0.366 4.705 4.340 -0.000 0.000 0.275 46 L C 1.467 178.345 176.870 0.013 0.000 1.068 46 L CA -0.236 54.614 54.840 0.018 0.000 0.894 46 L CB 0.800 42.870 42.059 0.019 0.000 1.275 46 L HN 0.923 nan 8.230 nan 0.000 0.432 47 A N 2.870 125.696 122.820 0.010 0.000 1.883 47 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 47 A C 2.207 179.795 177.584 0.007 0.000 1.186 47 A CA 1.832 53.874 52.037 0.007 0.000 0.624 47 A CB -0.194 18.809 19.000 0.005 0.000 0.822 47 A HN 0.800 nan 8.150 nan 0.000 0.444 48 E N -0.168 120.036 120.200 0.006 0.000 2.110 48 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 48 E C 1.493 178.096 176.600 0.005 0.000 0.988 48 E CA 1.076 57.479 56.400 0.005 0.000 0.804 48 E CB -0.469 29.233 29.700 0.004 0.000 0.745 48 E HN 0.479 nan 8.360 nan 0.000 0.458 49 R N 0.801 121.305 120.500 0.007 0.000 2.297 49 R HA 0.111 4.451 4.340 -0.000 0.000 0.197 49 R C 0.103 176.409 176.300 0.010 0.000 0.943 49 R CA 0.402 56.507 56.100 0.008 0.000 1.038 49 R CB -0.342 29.963 30.300 0.009 0.000 0.957 49 R HN 0.360 nan 8.270 nan 0.000 0.484 50 E N 1.012 121.219 120.200 0.011 0.000 2.271 50 E HA -0.235 4.115 4.350 -0.000 0.000 0.223 50 E C -0.720 175.890 176.600 0.017 0.000 1.223 50 E CA 0.587 56.994 56.400 0.012 0.000 0.704 50 E CB -0.938 28.767 29.700 0.009 0.000 1.194 50 E HN 0.336 nan 8.360 nan 0.000 0.375 51 R N 0.018 120.531 120.500 0.021 0.000 2.808 51 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 51 R C -1.196 175.125 176.300 0.036 0.000 0.995 51 R CA -1.200 54.918 56.100 0.030 0.000 0.917 51 R CB 1.417 31.736 30.300 0.032 0.000 1.217 51 R HN 0.015 nan 8.270 nan 0.000 0.471 52 L N 2.643 123.895 121.223 0.050 0.000 2.342 52 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 52 L C -1.322 175.593 176.870 0.076 0.000 0.997 52 L CA -0.323 54.556 54.840 0.064 0.000 0.838 52 L CB 1.293 43.400 42.059 0.081 0.000 1.224 52 L HN 0.482 nan 8.230 nan 0.000 0.416 53 L N 5.423 126.692 121.223 0.076 0.000 2.357 53 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 53 L C -0.664 176.260 176.870 0.091 0.000 1.080 53 L CA -0.659 54.234 54.840 0.089 0.000 0.803 53 L CB 1.341 43.456 42.059 0.093 0.000 1.174 53 L HN 0.494 nan 8.230 nan 0.000 0.443 54 L N 2.664 123.940 121.223 0.089 0.000 2.349 54 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 54 L C -0.405 176.492 176.870 0.045 0.000 0.996 54 L CA -0.317 54.550 54.840 0.046 0.000 0.825 54 L CB 1.903 43.952 42.059 -0.017 0.000 1.243 54 L HN 0.621 nan 8.230 nan 0.000 0.412 55 E N 3.248 123.458 120.200 0.016 0.000 2.255 55 E HA 0.564 4.914 4.350 -0.000 0.000 0.245 55 E C -1.063 175.456 176.600 -0.135 0.000 0.909 55 E CA -0.537 55.820 56.400 -0.072 0.000 0.747 55 E CB 1.536 31.272 29.700 0.061 0.000 1.215 55 E HN 0.695 nan 8.360 nan 0.000 0.424 56 A N 4.389 127.065 122.820 -0.240 0.000 2.274 56 A HA 0.378 4.698 4.320 -0.000 0.000 0.309 56 A C -0.817 176.665 177.584 -0.169 0.000 1.226 56 A CA -0.786 51.158 52.037 -0.154 0.000 0.853 56 A CB 0.716 19.635 19.000 -0.135 0.000 1.146 56 A HN 0.611 nan 8.150 nan 0.000 0.518 57 D N 2.299 122.655 120.400 -0.073 0.000 2.277 57 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 57 D C 1.383 177.681 176.300 -0.003 0.000 1.134 57 D CA -0.169 53.806 54.000 -0.043 0.000 0.863 57 D CB 1.528 42.324 40.800 -0.008 0.000 1.143 57 D HN 0.268 nan 8.370 nan 0.000 0.458 58 V N 0.605 120.527 119.914 0.014 0.000 2.695 58 V HA 0.359 4.479 4.120 -0.000 0.000 0.230 58 V C 0.596 176.725 176.094 0.058 0.000 1.110 58 V CA 0.447 62.781 62.300 0.057 0.000 1.159 58 V CB -0.214 31.672 31.823 0.105 0.000 0.875 58 V HN 0.276 nan 8.190 nan 0.000 0.502 59 V N 0.312 120.261 119.914 0.059 0.000 2.971 59 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 59 V C 0.447 176.574 176.094 0.054 0.000 1.130 59 V CA -0.119 62.209 62.300 0.047 0.000 0.964 59 V CB 1.392 33.235 31.823 0.033 0.000 1.029 59 V HN 0.685 nan 8.190 nan 0.000 0.427 60 G N 0.995 109.825 108.800 0.050 0.000 2.527 60 G HA2 0.367 4.327 3.960 -0.000 0.000 0.248 60 G HA3 0.367 4.327 3.960 -0.000 0.000 0.248 60 G C 0.873 175.813 174.900 0.067 0.000 1.231 60 G CA -0.105 45.036 45.100 0.069 0.000 0.838 60 G HN 0.898 nan 8.290 nan 0.000 0.570 61 I N 0.393 121.036 120.570 0.122 0.000 2.361 61 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 61 I C 2.194 178.327 176.117 0.026 0.000 1.133 61 I CA 1.919 63.270 61.300 0.086 0.000 1.413 61 I CB -0.050 38.083 38.000 0.222 0.000 1.073 61 I HN 0.641 nan 8.210 nan 0.000 0.424 62 D N 0.352 120.780 120.400 0.047 0.000 2.351 62 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 62 D C 1.885 178.188 176.300 0.005 0.000 0.968 62 D CA 0.911 54.928 54.000 0.028 0.000 0.899 62 D CB -0.716 40.105 40.800 0.036 0.000 0.907 62 D HN 0.303 nan 8.370 nan 0.000 0.514 63 V N -0.631 119.280 119.914 -0.004 0.000 2.488 63 V HA 0.049 4.169 4.120 -0.000 0.000 0.246 63 V C 0.848 176.924 176.094 -0.031 0.000 1.046 63 V CA 0.695 62.987 62.300 -0.014 0.000 1.053 63 V CB -0.379 31.438 31.823 -0.011 0.000 0.679 63 V HN 0.231 nan 8.190 nan 0.000 0.458 64 L N -1.024 120.166 121.223 -0.056 0.000 2.376 64 L HA 0.885 5.225 4.340 -0.000 0.000 0.258 64 L C -0.359 176.452 176.870 -0.097 0.000 1.013 64 L CA 0.343 55.139 54.840 -0.073 0.000 0.822 64 L CB 1.864 43.871 42.059 -0.087 0.000 1.388 64 L HN 0.143 nan 8.230 nan 0.000 0.413 65 G N 1.480 110.231 108.800 -0.082 0.000 2.523 65 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 65 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 65 G C -2.150 172.717 174.900 -0.055 0.000 1.450 65 G CA -0.448 44.605 45.100 -0.079 0.000 0.790 65 G HN 0.638 nan 8.290 nan 0.000 0.496 66 E N -0.477 119.697 120.200 -0.044 0.000 2.249 66 E HA 0.554 4.904 4.350 -0.000 0.000 0.263 66 E C 0.830 177.409 176.600 -0.036 0.000 0.950 66 E CA 0.133 56.511 56.400 -0.036 0.000 0.827 66 E CB 1.399 31.092 29.700 -0.012 0.000 1.220 66 E HN 1.981 nan 8.360 nan 0.000 0.411 67 G N 3.211 112.012 108.800 0.002 0.000 2.198 67 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 67 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 67 G C 0.714 175.584 174.900 -0.050 0.000 1.025 67 G CA 0.535 45.659 45.100 0.040 0.000 0.769 67 G HN 0.556 nan 8.290 nan 0.000 0.507 68 I N -0.646 119.801 120.570 -0.204 0.000 2.399 68 I HA -0.065 4.105 4.170 -0.000 0.000 0.254 68 I C 2.280 178.177 176.117 -0.367 0.000 1.146 68 I CA 1.659 62.763 61.300 -0.328 0.000 1.412 68 I CB -0.336 37.390 38.000 -0.456 0.000 1.076 68 I HN 0.275 nan 8.210 nan 0.000 0.432 69 F N 0.562 120.418 119.950 -0.157 0.000 2.216 69 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 69 F C 2.638 178.350 175.800 -0.146 0.000 1.085 69 F CA 1.626 59.536 58.000 -0.149 0.000 1.326 69 F CB -0.856 38.059 39.000 -0.142 0.000 1.027 69 F HN 0.071 nan 8.300 nan 0.000 0.497 70 R N 0.679 121.189 120.500 0.017 0.000 2.096 70 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 70 R C 2.004 178.193 176.300 -0.184 0.000 1.127 70 R CA 1.603 57.668 56.100 -0.058 0.000 0.968 70 R CB -0.250 30.019 30.300 -0.051 0.000 0.861 70 R HN 0.344 nan 8.270 nan 0.000 0.440 71 Q N 0.259 119.898 119.800 -0.269 0.000 2.079 71 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 71 Q C 2.283 177.795 176.000 -0.813 0.000 0.974 71 Q CA 1.423 56.901 55.803 -0.542 0.000 0.840 71 Q CB -0.021 28.488 28.738 -0.382 0.000 0.898 71 Q HN 0.381 nan 8.270 nan 0.000 0.430 72 L N 0.224 121.190 121.223 -0.429 0.000 2.046 72 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 72 L C 2.523 179.303 176.870 -0.149 0.000 1.077 72 L CA 1.038 55.665 54.840 -0.356 0.000 0.747 72 L CB -0.683 41.187 42.059 -0.315 0.000 0.896 72 L HN 0.227 nan 8.230 nan 0.000 0.432 73 A N -0.978 121.788 122.820 -0.089 0.000 1.933 73 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 73 A C 2.517 180.086 177.584 -0.026 0.000 1.175 73 A CA 1.988 54.024 52.037 -0.001 0.000 0.628 73 A CB -0.571 18.429 19.000 -0.001 0.000 0.814 73 A HN 0.356 nan 8.150 nan 0.000 0.444 74 S N -1.669 113.927 115.700 -0.173 0.000 2.481 74 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 74 S C 1.436 176.042 174.600 0.009 0.000 0.996 74 S CA 0.857 58.975 58.200 -0.138 0.000 0.942 74 S CB -0.506 62.535 63.200 -0.266 0.000 0.768 74 S HN 0.438 nan 8.310 nan 0.000 0.520 75 F N 2.057 122.068 119.950 0.102 0.000 2.270 75 F HA 0.241 4.768 4.527 -0.000 0.000 0.295 75 F C 2.148 178.186 175.800 0.397 0.000 1.087 75 F CA 0.269 58.377 58.000 0.181 0.000 1.365 75 F CB -0.924 37.897 39.000 -0.299 0.000 1.056 75 F HN 0.182 nan 8.300 nan 0.000 0.506 76 N N 0.381 119.364 118.700 0.472 0.000 2.364 76 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 76 N C 1.977 177.706 175.510 0.365 0.000 1.022 76 N CA 0.700 54.018 53.050 0.447 0.000 0.883 76 N CB -0.392 38.284 38.487 0.316 0.000 0.965 76 N HN 0.306 nan 8.380 nan 0.000 0.438 77 R N -0.070 120.590 120.500 0.267 0.000 2.093 77 R HA -0.012 4.328 4.340 -0.000 0.000 0.224 77 R C 0.980 177.333 176.300 0.087 0.000 1.101 77 R CA 1.086 57.235 56.100 0.080 0.000 0.979 77 R CB 0.002 30.249 30.300 -0.088 0.000 0.877 77 R HN 0.347 nan 8.270 nan 0.000 0.441 78 H N -2.109 117.257 119.070 0.494 0.000 2.551 78 H HA 0.014 4.569 4.556 -0.000 0.000 0.271 78 H C 0.662 176.370 175.328 0.633 0.000 0.984 78 H CA 0.159 56.513 56.048 0.510 0.000 1.164 78 H CB 0.392 30.504 29.762 0.583 0.000 1.437 78 H HN 0.394 nan 8.280 nan 0.000 0.550 79 W N 0.649 122.250 121.300 0.502 0.000 3.008 79 W HA 0.030 4.690 4.660 0.000 0.000 0.355 79 W C 1.613 178.353 176.519 0.367 0.000 1.095 79 W CA -0.197 57.484 57.345 0.560 0.000 1.738 79 W CB 0.265 30.058 29.460 0.555 0.000 1.091 79 W HN 0.369 nan 8.180 nan 0.000 0.574 80 H N 0.704 119.951 119.070 0.295 0.000 2.546 80 H HA 0.003 4.559 4.556 -0.000 0.000 0.277 80 H C 1.675 176.995 175.328 -0.015 0.000 1.004 80 H CA 0.797 56.928 56.048 0.138 0.000 1.231 80 H CB 0.482 30.298 29.762 0.090 0.000 1.382 80 H HN 0.121 nan 8.280 nan 0.000 0.580 81 R N -0.434 119.922 120.500 -0.240 0.000 2.200 81 R HA -0.035 4.305 4.340 -0.000 0.000 0.208 81 R C 0.787 176.724 176.300 -0.605 0.000 1.033 81 R CA 0.615 56.400 56.100 -0.526 0.000 1.000 81 R CB 0.121 30.002 30.300 -0.699 0.000 0.906 81 R HN 0.237 nan 8.270 nan 0.000 0.462 82 F N 0.326 120.179 119.950 -0.162 0.000 2.695 82 F HA 0.167 4.695 4.527 0.001 0.000 0.303 82 F C 0.124 175.834 175.800 -0.151 0.000 1.091 82 F CA -0.542 57.335 58.000 -0.205 0.000 1.300 82 F CB 0.132 38.900 39.000 -0.386 0.000 1.071 82 F HN -0.094 nan 8.300 nan 0.000 0.578 83 D N 1.621 122.034 120.400 0.021 0.000 2.716 83 D HA -0.185 4.455 4.640 -0.000 0.000 0.239 83 D C -0.810 175.556 176.300 0.110 0.000 1.125 83 D CA 0.603 54.631 54.000 0.046 0.000 0.681 83 D CB -1.089 39.714 40.800 0.004 0.000 1.070 83 D HN 0.227 nan 8.370 nan 0.000 0.432 84 L N 0.380 121.718 121.223 0.191 0.000 2.415 84 L HA 0.719 5.059 4.340 -0.000 0.000 0.256 84 L C -0.180 176.855 176.870 0.274 0.000 1.010 84 L CA -1.150 53.778 54.840 0.148 0.000 0.826 84 L CB 2.386 44.468 42.059 0.039 0.000 1.405 84 L HN 0.313 nan 8.230 nan 0.000 0.410 85 H N -1.112 117.998 119.070 0.067 0.000 3.064 85 H HA 0.571 5.127 4.556 -0.000 0.000 0.352 85 H C -1.846 173.485 175.328 0.005 0.000 1.260 85 H CA -0.777 55.331 56.048 0.100 0.000 1.160 85 H CB 0.995 30.864 29.762 0.179 0.000 1.879 85 H HN 0.187 nan 8.280 nan 0.000 0.544 86 F N 0.991 121.067 119.950 0.210 0.000 2.379 86 F HA 0.697 5.224 4.527 -0.000 0.000 0.332 86 F C 1.200 177.231 175.800 0.385 0.000 1.096 86 F CA 0.908 58.996 58.000 0.147 0.000 1.105 86 F CB 1.891 40.890 39.000 -0.002 0.000 1.189 86 F HN 0.929 nan 8.300 nan 0.000 0.515 87 G N 1.118 110.315 108.800 0.662 0.000 2.708 87 G HA2 0.593 4.553 3.960 -0.000 0.000 0.289 87 G HA3 0.593 4.553 3.960 -0.000 0.000 0.289 87 G C -2.473 172.802 174.900 0.625 0.000 1.416 87 G CA -0.623 44.879 45.100 0.669 0.000 0.829 87 G HN 0.421 nan 8.290 nan 0.000 0.480 88 F N 0.879 121.037 119.950 0.347 0.000 2.561 88 F HA 0.602 5.129 4.527 -0.000 0.000 0.313 88 F C -1.524 174.403 175.800 0.212 0.000 1.126 88 F CA -1.178 57.001 58.000 0.298 0.000 0.918 88 F CB 2.558 41.791 39.000 0.388 0.000 1.199 88 F HN 0.363 nan 8.300 nan 0.000 0.444 89 D N 5.087 125.109 120.400 -0.631 0.000 2.373 89 D HA 0.194 4.834 4.640 -0.000 0.000 0.227 89 D C 0.829 176.527 176.300 -1.003 0.000 1.091 89 D CA -0.027 53.635 54.000 -0.563 0.000 0.840 89 D CB 1.176 41.845 40.800 -0.218 0.000 1.060 89 D HN 0.595 nan 8.370 nan 0.000 0.502 90 E N 3.205 123.006 120.200 -0.666 0.000 2.058 90 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 90 E C 1.766 178.263 176.600 -0.172 0.000 0.997 90 E CA 0.853 57.050 56.400 -0.338 0.000 0.801 90 E CB 0.097 29.776 29.700 -0.035 0.000 0.746 90 E HN 0.529 nan 8.360 nan 0.000 0.450 91 L N 0.318 121.460 121.223 -0.134 0.000 1.961 91 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 91 L C 2.591 179.428 176.870 -0.054 0.000 1.072 91 L CA 1.841 56.644 54.840 -0.061 0.000 0.749 91 L CB -1.959 40.074 42.059 -0.044 0.000 0.889 91 L HN 0.182 nan 8.230 nan 0.000 0.432 92 T N -0.433 114.074 114.554 -0.079 0.000 2.929 92 T HA -0.028 4.322 4.350 -0.000 0.000 0.271 92 T C 1.122 175.807 174.700 -0.024 0.000 1.085 92 T CA 0.959 63.033 62.100 -0.044 0.000 1.125 92 T CB -0.520 68.323 68.868 -0.041 0.000 0.874 92 T HN 0.683 nan 8.240 nan 0.000 0.494 93 G N 2.299 111.060 108.800 -0.066 0.000 2.351 93 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.297 93 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.297 93 G C -0.310 174.685 174.900 0.159 0.000 1.054 93 G CA 0.544 45.692 45.100 0.080 0.000 1.123 93 G HN 0.896 nan 8.290 nan 0.000 0.512 94 K N -1.750 118.724 120.400 0.125 0.000 2.579 94 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 94 K C 0.076 176.806 176.600 0.217 0.000 0.950 94 K CA -0.787 55.613 56.287 0.188 0.000 0.862 94 K CB 1.323 33.877 32.500 0.090 0.000 1.317 94 K HN 1.087 nan 8.250 nan 0.000 0.436 95 V N 0.052 120.158 119.914 0.320 0.000 3.139 95 V HA 0.206 4.326 4.120 -0.000 0.000 0.307 95 V C -0.353 175.831 176.094 0.151 0.000 1.095 95 V CA 0.224 62.717 62.300 0.322 0.000 1.160 95 V CB 0.430 32.389 31.823 0.225 0.000 1.003 95 V HN 0.930 nan 8.190 nan 0.000 0.489 96 Q N 1.457 121.319 119.800 0.102 0.000 2.501 96 Q HA 0.701 5.041 4.340 -0.000 0.000 0.288 96 Q C -1.685 174.044 176.000 -0.452 0.000 1.051 96 Q CA -0.929 54.744 55.803 -0.217 0.000 0.788 96 Q CB 2.569 31.055 28.738 -0.420 0.000 1.469 96 Q HN 0.725 nan 8.270 nan 0.000 0.416 97 L N 1.294 122.127 121.223 -0.651 0.000 2.322 97 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 97 L C -1.770 174.628 176.870 -0.786 0.000 1.014 97 L CA -0.207 54.207 54.840 -0.711 0.000 0.815 97 L CB 0.977 42.716 42.059 -0.533 0.000 1.247 97 L HN 0.526 nan 8.230 nan 0.000 0.421 98 Y N 2.968 122.971 120.300 -0.496 0.000 2.549 98 Y HA 0.889 5.438 4.550 -0.000 0.000 0.339 98 Y C 0.194 175.913 175.900 -0.302 0.000 1.053 98 Y CA -0.598 57.250 58.100 -0.420 0.000 1.105 98 Y CB 2.083 40.216 38.460 -0.544 0.000 1.258 98 Y HN 0.706 nan 8.280 nan 0.000 0.478 99 A N 1.503 124.350 122.820 0.045 0.000 2.610 99 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 99 A C -1.731 175.904 177.584 0.084 0.000 1.086 99 A CA -0.896 51.174 52.037 0.054 0.000 0.677 99 A CB 2.113 21.103 19.000 -0.017 0.000 1.278 99 A HN 0.735 nan 8.150 nan 0.000 0.414 100 Q N -0.102 119.744 119.800 0.077 0.000 2.462 100 Q HA 0.816 5.156 4.340 -0.000 0.000 0.285 100 Q C -1.775 174.257 176.000 0.053 0.000 1.035 100 Q CA -0.800 55.046 55.803 0.072 0.000 0.799 100 Q CB 1.965 30.753 28.738 0.084 0.000 1.452 100 Q HN 0.610 nan 8.270 nan 0.000 0.404 101 I N 2.591 123.196 120.570 0.057 0.000 2.493 101 I HA 0.276 4.446 4.170 -0.000 0.000 0.279 101 I C -0.451 175.695 176.117 0.048 0.000 1.045 101 I CA -0.726 60.606 61.300 0.055 0.000 1.106 101 I CB 1.266 39.313 38.000 0.078 0.000 1.216 101 I HN 0.532 nan 8.210 nan 0.000 0.459 102 L N 3.941 125.187 121.223 0.038 0.000 2.483 102 L HA 0.142 4.482 4.340 -0.000 0.000 0.275 102 L C 1.809 178.696 176.870 0.027 0.000 1.220 102 L CA 0.053 54.911 54.840 0.030 0.000 0.833 102 L CB 0.635 42.708 42.059 0.024 0.000 1.102 102 L HN 0.729 nan 8.230 nan 0.000 0.490 103 A N 2.163 124.996 122.820 0.021 0.000 2.076 103 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 103 A C 2.230 179.823 177.584 0.015 0.000 1.160 103 A CA 1.708 53.755 52.037 0.017 0.000 0.653 103 A CB -0.547 18.460 19.000 0.012 0.000 0.801 103 A HN 0.926 nan 8.150 nan 0.000 0.455 104 A N -1.296 121.533 122.820 0.016 0.000 1.968 104 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 104 A C 1.870 179.463 177.584 0.016 0.000 1.169 104 A CA 1.537 53.582 52.037 0.014 0.000 0.638 104 A CB -0.152 18.855 19.000 0.012 0.000 0.812 104 A HN 0.468 nan 8.150 nan 0.000 0.446 105 Q N -1.130 118.683 119.800 0.021 0.000 2.219 105 Q HA 0.305 4.645 4.340 -0.000 0.000 0.209 105 Q C -0.203 175.818 176.000 0.035 0.000 0.854 105 Q CA -0.211 55.606 55.803 0.025 0.000 0.960 105 Q CB 0.374 29.126 28.738 0.023 0.000 1.116 105 Q HN 0.431 nan 8.270 nan 0.000 0.500 106 L N 2.316 123.559 121.223 0.033 0.000 2.536 106 L HA 0.249 4.589 4.340 -0.000 0.000 0.282 106 L C -0.276 176.614 176.870 0.034 0.000 1.147 106 L CA 0.584 55.447 54.840 0.039 0.000 0.936 106 L CB -0.494 41.580 42.059 0.024 0.000 1.279 106 L HN 0.215 nan 8.230 nan 0.000 0.461 107 T N 0.860 115.447 114.554 0.054 0.000 2.883 107 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 107 T C 0.620 175.371 174.700 0.085 0.000 1.117 107 T CA -0.670 61.461 62.100 0.050 0.000 1.006 107 T CB 0.949 69.845 68.868 0.047 0.000 1.191 107 T HN 0.325 nan 8.240 nan 0.000 0.508 108 L N 0.896 122.162 121.223 0.072 0.000 2.083 108 L HA 0.032 4.372 4.340 -0.000 0.000 0.209 108 L C 2.374 179.347 176.870 0.172 0.000 1.083 108 L CA 1.851 56.763 54.840 0.119 0.000 0.752 108 L CB -1.004 41.113 42.059 0.096 0.000 0.899 108 L HN 0.753 nan 8.230 nan 0.000 0.433 109 E N -0.856 119.412 120.200 0.114 0.000 2.028 109 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 109 E C 2.396 179.048 176.600 0.088 0.000 0.988 109 E CA 1.565 58.021 56.400 0.095 0.000 0.799 109 E CB -1.307 28.430 29.700 0.062 0.000 0.755 109 E HN 0.647 nan 8.360 nan 0.000 0.447 110 C N 0.929 120.279 119.300 0.083 0.000 2.429 110 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 110 C C 2.661 177.689 174.990 0.062 0.000 1.262 110 C CA 0.607 59.661 59.018 0.060 0.000 1.733 110 C CB -1.440 26.334 27.740 0.057 0.000 2.010 110 C HN 0.416 nan 8.230 nan 0.000 0.483 111 F N 2.039 121.967 119.950 -0.037 0.000 2.065 111 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 111 F C 2.291 178.029 175.800 -0.103 0.000 1.112 111 F CA 2.528 60.477 58.000 -0.084 0.000 1.212 111 F CB -0.710 38.220 39.000 -0.118 0.000 0.975 111 F HN 0.349 nan 8.300 nan 0.000 0.476 112 E N 0.227 120.387 120.200 -0.066 0.000 2.110 112 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 112 E C 2.365 178.874 176.600 -0.152 0.000 0.988 112 E CA 0.978 57.300 56.400 -0.130 0.000 0.804 112 E CB -0.473 29.317 29.700 0.151 0.000 0.745 112 E HN 0.537 nan 8.360 nan 0.000 0.458 113 A N 0.950 123.723 122.820 -0.078 0.000 1.933 113 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 113 A C 2.351 179.870 177.584 -0.108 0.000 1.175 113 A CA 1.784 53.782 52.037 -0.065 0.000 0.628 113 A CB -0.715 18.271 19.000 -0.022 0.000 0.814 113 A HN 0.170 nan 8.150 nan 0.000 0.444 114 T N -0.016 114.445 114.554 -0.155 0.000 2.770 114 T HA -0.089 4.261 4.350 -0.000 0.000 0.263 114 T C 1.838 176.395 174.700 -0.238 0.000 1.039 114 T CA 1.388 63.390 62.100 -0.164 0.000 1.142 114 T CB -0.336 68.442 68.868 -0.150 0.000 0.868 114 T HN 0.298 nan 8.240 nan 0.000 0.435 115 L N 1.622 122.600 121.223 -0.408 0.000 2.046 115 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 115 L C 2.604 179.285 176.870 -0.315 0.000 1.077 115 L CA 1.819 56.388 54.840 -0.451 0.000 0.747 115 L CB -1.169 40.450 42.059 -0.733 0.000 0.896 115 L HN 0.219 nan 8.230 nan 0.000 0.432 116 A N -0.234 122.441 122.820 -0.241 0.000 1.865 116 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 116 A C 2.226 179.747 177.584 -0.105 0.000 1.191 116 A CA 1.989 53.931 52.037 -0.158 0.000 0.623 116 A CB -1.138 17.805 19.000 -0.094 0.000 0.826 116 A HN 0.616 nan 8.150 nan 0.000 0.444 117 N N -0.290 118.367 118.700 -0.071 0.000 2.104 117 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 117 N C 1.527 177.072 175.510 0.058 0.000 1.024 117 N CA 1.734 54.791 53.050 0.012 0.000 0.853 117 N CB -0.415 38.074 38.487 0.004 0.000 1.008 117 N HN 0.329 nan 8.380 nan 0.000 0.424 118 L N 0.389 121.583 121.223 -0.047 0.000 2.046 118 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 118 L C 1.931 178.784 176.870 -0.027 0.000 1.077 118 L CA 1.426 56.236 54.840 -0.050 0.000 0.747 118 L CB -0.573 41.410 42.059 -0.127 0.000 0.896 118 L HN 0.284 nan 8.230 nan 0.000 0.432 119 L N -0.791 120.373 121.223 -0.098 0.000 2.141 119 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 119 L C 2.124 178.980 176.870 -0.025 0.000 1.094 119 L CA 0.976 55.754 54.840 -0.102 0.000 0.763 119 L CB -0.780 41.147 42.059 -0.220 0.000 0.908 119 L HN 0.271 nan 8.230 nan 0.000 0.437 120 D N -0.803 119.588 120.400 -0.015 0.000 2.097 120 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 120 D C 2.047 178.318 176.300 -0.048 0.000 0.984 120 D CA 1.415 55.383 54.000 -0.054 0.000 0.826 120 D CB -0.238 40.491 40.800 -0.118 0.000 0.973 120 D HN 0.378 nan 8.370 nan 0.000 0.460 121 H N 0.073 119.153 119.070 0.017 0.000 2.502 121 H HA 0.241 4.797 4.556 -0.000 0.000 0.283 121 H C 1.901 177.405 175.328 0.293 0.000 1.015 121 H CA 0.935 57.076 56.048 0.155 0.000 1.298 121 H CB 0.042 29.932 29.762 0.214 0.000 1.411 121 H HN 0.101 nan 8.280 nan 0.000 0.556 122 A N 0.952 123.922 122.820 0.248 0.000 1.855 122 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 122 A C 2.075 179.768 177.584 0.182 0.000 1.191 122 A CA 1.622 53.770 52.037 0.186 0.000 0.613 122 A CB -0.256 18.787 19.000 0.071 0.000 0.829 122 A HN 0.445 nan 8.150 nan 0.000 0.442 123 E N -1.195 119.076 120.200 0.118 0.000 2.051 123 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 123 E C 1.795 178.435 176.600 0.066 0.000 0.991 123 E CA 1.328 57.772 56.400 0.074 0.000 0.799 123 E CB -0.355 29.368 29.700 0.038 0.000 0.748 123 E HN 0.664 nan 8.360 nan 0.000 0.449 124 F N 0.185 120.080 119.950 -0.093 0.000 2.087 124 F HA -0.256 4.271 4.527 0.000 0.000 0.299 124 F C 1.627 177.280 175.800 -0.245 0.000 1.100 124 F CA 1.768 59.630 58.000 -0.229 0.000 1.226 124 F CB -0.311 38.462 39.000 -0.378 0.000 0.983 124 F HN 0.045 nan 8.300 nan 0.000 0.479 125 W N 0.449 121.793 121.300 0.074 0.000 2.584 125 W HA -0.001 4.659 4.660 -0.000 0.000 0.264 125 W C 2.431 178.884 176.519 -0.110 0.000 1.264 125 W CA 0.592 57.905 57.345 -0.055 0.000 1.306 125 W CB -0.267 29.285 29.460 0.153 0.000 1.110 125 W HN 0.075 nan 8.180 nan 0.000 0.606 126 Q N 0.088 119.964 119.800 0.126 0.000 2.123 126 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 126 Q C 2.068 178.050 176.000 -0.030 0.000 0.966 126 Q CA 1.122 56.958 55.803 0.055 0.000 0.845 126 Q CB -0.175 28.594 28.738 0.051 0.000 0.907 126 Q HN 0.326 nan 8.270 nan 0.000 0.439 127 R N 0.005 120.438 120.500 -0.111 0.000 2.075 127 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 127 R C 2.216 178.407 176.300 -0.182 0.000 1.126 127 R CA 0.876 56.883 56.100 -0.154 0.000 0.963 127 R CB -0.165 30.010 30.300 -0.209 0.000 0.858 127 R HN 0.139 nan 8.270 nan 0.000 0.435 128 L N 1.150 122.207 121.223 -0.277 0.000 1.961 128 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 128 L C 1.095 177.906 176.870 -0.099 0.000 1.075 128 L CA 1.266 55.960 54.840 -0.242 0.000 0.749 128 L CB -1.086 40.745 42.059 -0.380 0.000 0.890 128 L HN 0.165 nan 8.230 nan 0.000 0.433 129 L N 0.882 122.084 121.223 -0.035 0.000 2.514 129 L HA -0.060 4.280 4.340 -0.000 0.000 0.280 129 L C -1.001 175.854 176.870 -0.025 0.000 1.223 129 L CA -0.881 53.953 54.840 -0.010 0.000 0.864 129 L CB -0.450 41.614 42.059 0.009 0.000 1.118 129 L HN 0.082 nan 8.230 nan 0.000 0.494 130 P HA -0.021 nan 4.420 nan 0.000 0.218 130 P C 0.488 177.779 177.300 -0.016 0.000 1.152 130 P CA 0.083 63.169 63.100 -0.023 0.000 0.826 130 P CB 0.141 31.825 31.700 -0.026 0.000 0.790 131 C N 0.000 119.286 119.300 -0.023 0.000 2.653 131 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 131 C CA 0.000 59.005 59.018 -0.021 0.000 1.963 131 C CB 0.000 27.729 27.740 -0.018 0.000 2.134 131 C HN 0.000 nan 8.230 nan 0.000 0.568