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 3br5_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKDKILGVAK ELFIKNGYNA TTTGEIVKLS ESSKGNLYXX FKTKENLFLE DATA SEQUENCE ILNIEESKWQ EQWKSEQIKC KTNREKFYLY NELSLTTQYY YPLQNAIIEF DATA SEQUENCE YTEYXKTNSI NEKMNKLENK YIDAYHVIFK EGNLNGEWSI NDVNAVSKIA DATA SEQUENCE ANAVNGIVTF THEQNINERI KLMNKFSQIF LNGLS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.880 176.870 0.017 0.000 1.165 3 L CA 0.000 54.847 54.840 0.012 0.000 0.813 3 L CB 0.000 42.065 42.059 0.010 0.000 0.961 4 K N -0.613 119.790 120.400 0.006 0.000 2.021 4 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 4 K C 0.756 177.379 176.600 0.039 0.000 1.047 4 K CA 1.993 58.279 56.287 -0.002 0.000 0.943 4 K CB 0.047 32.515 32.500 -0.053 0.000 0.725 4 K HN 0.816 nan 8.250 nan 0.000 0.439 5 D N 0.708 121.128 120.400 0.033 0.000 2.434 5 D HA 0.052 4.692 4.640 -0.000 0.000 0.232 5 D C 1.108 177.439 176.300 0.052 0.000 1.166 5 D CA 0.237 54.272 54.000 0.058 0.000 0.830 5 D CB 0.680 41.505 40.800 0.041 0.000 0.960 5 D HN 0.271 nan 8.370 nan 0.000 0.497 6 K N 0.081 120.509 120.400 0.047 0.000 2.262 6 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 6 K C 2.096 178.726 176.600 0.050 0.000 1.049 6 K CA 0.929 57.240 56.287 0.041 0.000 0.979 6 K CB -1.127 31.391 32.500 0.029 0.000 0.773 6 K HN 0.260 nan 8.250 nan 0.000 0.474 7 I N 0.757 121.374 120.570 0.078 0.000 2.163 7 I HA 0.102 4.272 4.170 -0.000 0.000 0.240 7 I C 2.642 178.810 176.117 0.084 0.000 1.081 7 I CA 1.547 62.904 61.300 0.094 0.000 1.353 7 I CB -1.021 37.089 38.000 0.183 0.000 1.054 7 I HN 0.362 nan 8.210 nan 0.000 0.407 8 L N 0.863 122.164 121.223 0.131 0.000 2.079 8 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 8 L C 2.892 179.799 176.870 0.062 0.000 1.081 8 L CA 1.668 56.570 54.840 0.103 0.000 0.752 8 L CB -0.949 41.195 42.059 0.142 0.000 0.896 8 L HN 0.588 nan 8.230 nan 0.000 0.433 9 G N -0.967 107.867 108.800 0.056 0.000 2.394 9 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 9 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 9 G C 1.548 176.466 174.900 0.029 0.000 1.165 9 G CA 0.769 45.896 45.100 0.045 0.000 0.784 9 G HN 0.203 nan 8.290 nan 0.000 0.535 10 V N 1.375 121.297 119.914 0.013 0.000 2.407 10 V HA -0.005 4.115 4.120 -0.000 0.000 0.245 10 V C 3.273 179.335 176.094 -0.054 0.000 1.041 10 V CA 1.681 63.971 62.300 -0.016 0.000 1.040 10 V CB -0.643 31.166 31.823 -0.023 0.000 0.671 10 V HN 0.449 nan 8.190 nan 0.000 0.455 11 A N 0.325 123.111 122.820 -0.057 0.000 1.865 11 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 11 A C 2.327 179.908 177.584 -0.004 0.000 1.191 11 A CA 2.480 54.442 52.037 -0.125 0.000 0.623 11 A CB -0.612 18.360 19.000 -0.046 0.000 0.826 11 A HN 0.517 nan 8.150 nan 0.000 0.444 12 K N -0.528 119.937 120.400 0.110 0.000 2.034 12 K HA -0.261 4.059 4.320 -0.000 0.000 0.214 12 K C 2.134 178.799 176.600 0.108 0.000 1.051 12 K CA 1.942 58.320 56.287 0.153 0.000 0.931 12 K CB -0.235 32.316 32.500 0.084 0.000 0.715 12 K HN 0.554 nan 8.250 nan 0.000 0.446 13 E N 0.772 120.996 120.200 0.040 0.000 2.150 13 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 13 E C 2.155 178.749 176.600 -0.009 0.000 0.985 13 E CA 0.861 57.273 56.400 0.019 0.000 0.814 13 E CB -0.022 29.682 29.700 0.006 0.000 0.752 13 E HN 0.406 nan 8.360 nan 0.000 0.466 14 L N -0.407 120.771 121.223 -0.076 0.000 2.027 14 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 14 L C 2.507 179.310 176.870 -0.113 0.000 1.074 14 L CA 1.060 55.808 54.840 -0.153 0.000 0.745 14 L CB -0.456 41.422 42.059 -0.302 0.000 0.898 14 L HN 0.133 nan 8.230 nan 0.000 0.433 15 F N -0.210 119.735 119.950 -0.009 0.000 2.250 15 F HA -0.274 4.253 4.527 -0.000 0.000 0.301 15 F C 2.304 178.121 175.800 0.029 0.000 1.077 15 F CA 0.975 58.994 58.000 0.032 0.000 1.348 15 F CB -0.144 38.932 39.000 0.126 0.000 1.040 15 F HN 0.042 nan 8.300 nan 0.000 0.509 16 I N 0.089 120.762 120.570 0.171 0.000 2.296 16 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 16 I C 2.820 178.962 176.117 0.042 0.000 1.087 16 I CA 1.196 62.542 61.300 0.078 0.000 1.393 16 I CB -0.821 37.203 38.000 0.040 0.000 1.093 16 I HN 0.032 nan 8.210 nan 0.000 0.421 17 K N 1.296 121.711 120.400 0.026 0.000 2.020 17 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 17 K C 0.936 177.543 176.600 0.010 0.000 1.050 17 K CA 1.895 58.187 56.287 0.008 0.000 0.929 17 K CB -1.427 31.067 32.500 -0.010 0.000 0.714 17 K HN 0.602 nan 8.250 nan 0.000 0.443 18 N N -2.261 116.443 118.700 0.007 0.000 2.813 18 N HA 0.508 5.248 4.740 -0.000 0.000 0.320 18 N C 0.671 176.216 175.510 0.059 0.000 1.315 18 N CA -0.670 52.388 53.050 0.013 0.000 0.871 18 N CB 1.131 39.604 38.487 -0.022 0.000 1.241 18 N HN 0.388 nan 8.380 nan 0.000 0.602 19 G N -0.903 107.936 108.800 0.066 0.000 2.553 19 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.278 19 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.278 19 G C -0.033 174.993 174.900 0.211 0.000 1.349 19 G CA -0.045 45.128 45.100 0.123 0.000 1.037 19 G HN 0.665 nan 8.290 nan 0.000 0.508 20 Y N 0.120 120.476 120.300 0.094 0.000 2.133 20 Y HA -0.146 4.404 4.550 -0.000 0.000 0.287 20 Y C 2.741 178.694 175.900 0.088 0.000 1.134 20 Y CA 2.297 60.450 58.100 0.087 0.000 1.133 20 Y CB 0.034 38.340 38.460 -0.258 0.000 0.987 20 Y HN 0.393 nan 8.280 nan 0.000 0.502 21 N N 0.648 119.489 118.700 0.235 0.000 2.142 21 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 21 N C 1.956 177.471 175.510 0.009 0.000 1.023 21 N CA 1.390 54.514 53.050 0.122 0.000 0.852 21 N CB -0.788 37.780 38.487 0.134 0.000 0.998 21 N HN 0.507 nan 8.380 nan 0.000 0.424 22 A N 0.618 123.447 122.820 0.014 0.000 1.972 22 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 22 A C 1.164 178.701 177.584 -0.077 0.000 1.169 22 A CA 1.374 53.399 52.037 -0.020 0.000 0.635 22 A CB -0.742 18.257 19.000 -0.002 0.000 0.810 22 A HN 0.449 nan 8.150 nan 0.000 0.446 23 T N -2.631 111.839 114.554 -0.140 0.000 2.795 23 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 23 T C -0.327 174.198 174.700 -0.292 0.000 0.980 23 T CA -0.033 61.915 62.100 -0.254 0.000 1.012 23 T CB 1.534 70.144 68.868 -0.430 0.000 0.936 23 T HN 0.133 nan 8.240 nan 0.000 0.457 24 T N 0.556 114.973 114.554 -0.227 0.000 2.910 24 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 24 T C 1.708 176.310 174.700 -0.163 0.000 1.050 24 T CA 0.097 62.090 62.100 -0.178 0.000 1.011 24 T CB 1.379 70.185 68.868 -0.103 0.000 1.195 24 T HN 0.890 nan 8.240 nan 0.000 0.540 25 T N -0.895 113.596 114.554 -0.106 0.000 2.962 25 T HA 0.095 4.444 4.350 -0.000 0.000 0.270 25 T C 1.990 176.660 174.700 -0.050 0.000 1.088 25 T CA 1.490 63.548 62.100 -0.069 0.000 1.127 25 T CB -0.766 68.092 68.868 -0.017 0.000 0.883 25 T HN 0.645 nan 8.240 nan 0.000 0.493 26 G N 1.204 109.973 108.800 -0.052 0.000 2.394 26 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 26 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 26 G C 1.520 176.388 174.900 -0.054 0.000 1.176 26 G CA 0.519 45.594 45.100 -0.041 0.000 0.786 26 G HN 0.598 nan 8.290 nan 0.000 0.533 27 E N 0.175 120.327 120.200 -0.081 0.000 2.051 27 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 27 E C 2.913 179.457 176.600 -0.094 0.000 0.991 27 E CA 1.392 57.738 56.400 -0.091 0.000 0.799 27 E CB -0.383 29.244 29.700 -0.122 0.000 0.748 27 E HN 0.447 nan 8.360 nan 0.000 0.449 28 I N 0.778 121.276 120.570 -0.120 0.000 2.202 28 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 28 I C 2.659 178.745 176.117 -0.052 0.000 1.091 28 I CA 1.391 62.625 61.300 -0.110 0.000 1.368 28 I CB -1.249 36.663 38.000 -0.147 0.000 1.058 28 I HN -0.038 nan 8.210 nan 0.000 0.410 29 V N 1.430 121.325 119.914 -0.033 0.000 2.343 29 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 29 V C 3.183 179.272 176.094 -0.008 0.000 1.051 29 V CA 2.791 65.089 62.300 -0.003 0.000 1.036 29 V CB -1.334 30.495 31.823 0.010 0.000 0.654 29 V HN 0.855 nan 8.190 nan 0.000 0.451 30 K N -0.014 120.374 120.400 -0.019 0.000 2.147 30 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 30 K C 1.984 178.573 176.600 -0.019 0.000 1.049 30 K CA 1.923 58.199 56.287 -0.018 0.000 0.936 30 K CB -1.486 31.000 32.500 -0.024 0.000 0.722 30 K HN 0.662 nan 8.250 nan 0.000 0.446 31 L N 0.188 121.394 121.223 -0.028 0.000 2.627 31 L HA 0.372 4.712 4.340 -0.000 0.000 0.233 31 L C 1.834 178.694 176.870 -0.015 0.000 1.144 31 L CA 1.496 56.320 54.840 -0.027 0.000 0.892 31 L CB -0.817 41.216 42.059 -0.044 0.000 1.039 31 L HN 0.425 nan 8.230 nan 0.000 0.442 32 S N -1.583 114.113 115.700 -0.006 0.000 2.937 32 S HA 0.352 4.822 4.470 -0.000 0.000 0.252 32 S C 0.455 175.061 174.600 0.009 0.000 1.022 32 S CA 0.112 58.315 58.200 0.005 0.000 1.079 32 S CB 0.286 63.496 63.200 0.016 0.000 1.035 32 S HN 0.676 nan 8.310 nan 0.000 0.594 33 E N 1.264 121.467 120.200 0.005 0.000 2.440 33 E HA -0.155 4.195 4.350 -0.000 0.000 0.246 33 E C -0.043 176.563 176.600 0.011 0.000 1.165 33 E CA 0.782 57.186 56.400 0.006 0.000 0.726 33 E CB -1.905 27.799 29.700 0.005 0.000 1.271 33 E HN 0.467 nan 8.360 nan 0.000 0.397 34 S N -1.685 114.024 115.700 0.015 0.000 2.837 34 S HA 0.942 5.412 4.470 -0.000 0.000 0.314 34 S C 0.223 174.837 174.600 0.023 0.000 1.098 34 S CA -0.357 57.857 58.200 0.022 0.000 0.903 34 S CB 1.863 65.083 63.200 0.034 0.000 1.310 34 S HN 0.378 nan 8.310 nan 0.000 0.581 35 S N -0.419 115.301 115.700 0.033 0.000 2.661 35 S HA 0.704 5.174 4.470 -0.000 0.000 0.285 35 S C 0.681 175.313 174.600 0.053 0.000 1.138 35 S CA -0.185 58.035 58.200 0.033 0.000 0.855 35 S CB 0.202 63.418 63.200 0.026 0.000 1.136 35 S HN 0.733 nan 8.310 nan 0.000 0.484 36 K N 0.303 120.733 120.400 0.050 0.000 2.211 36 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 36 K C 2.148 178.809 176.600 0.103 0.000 1.047 36 K CA 2.253 58.585 56.287 0.075 0.000 0.935 36 K CB -1.434 31.094 32.500 0.047 0.000 0.728 36 K HN 1.305 nan 8.250 nan 0.000 0.452 37 G N 1.269 110.111 108.800 0.070 0.000 2.446 37 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 37 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 37 G C 1.704 176.668 174.900 0.107 0.000 1.168 37 G CA 1.133 46.280 45.100 0.079 0.000 0.771 37 G HN 0.653 nan 8.290 nan 0.000 0.551 38 N N 0.680 119.430 118.700 0.083 0.000 2.062 38 N HA -0.044 4.696 4.740 -0.000 0.000 0.191 38 N C 2.511 178.087 175.510 0.109 0.000 1.042 38 N CA 1.896 54.989 53.050 0.073 0.000 0.845 38 N CB -1.184 37.336 38.487 0.055 0.000 1.024 38 N HN 0.291 nan 8.380 nan 0.000 0.424 39 L N -0.713 120.600 121.223 0.150 0.000 2.137 39 L HA -0.088 4.252 4.340 -0.000 0.000 0.213 39 L C 1.485 178.522 176.870 0.277 0.000 1.085 39 L CA 1.721 56.699 54.840 0.230 0.000 0.760 39 L CB -1.740 40.425 42.059 0.177 0.000 0.893 39 L HN 0.314 nan 8.230 nan 0.000 0.434 44 K N -0.331 120.014 120.400 -0.092 0.000 2.035 44 K HA 0.580 4.900 4.320 -0.000 0.000 0.213 44 K C 0.743 177.353 176.600 0.017 0.000 1.027 44 K CA 1.687 57.848 56.287 -0.211 0.000 0.950 44 K CB -0.566 31.916 32.500 -0.031 0.000 0.790 44 K HN 0.758 nan 8.250 nan 0.000 0.448 45 T N -1.906 112.702 114.554 0.089 0.000 2.773 45 T HA 0.334 4.684 4.350 -0.000 0.000 0.278 45 T C 1.008 175.749 174.700 0.068 0.000 1.011 45 T CA 0.110 62.281 62.100 0.119 0.000 1.014 45 T CB 1.566 70.514 68.868 0.133 0.000 1.293 45 T HN 0.385 nan 8.240 nan 0.000 0.554 46 K N 0.332 120.776 120.400 0.074 0.000 2.032 46 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 46 K C 1.835 178.495 176.600 0.100 0.000 1.048 46 K CA 2.047 58.365 56.287 0.051 0.000 0.927 46 K CB -0.142 32.375 32.500 0.028 0.000 0.712 46 K HN 0.634 nan 8.250 nan 0.000 0.441 47 E N 0.095 120.401 120.200 0.177 0.000 2.118 47 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 47 E C 1.877 178.539 176.600 0.103 0.000 0.992 47 E CA 1.247 57.776 56.400 0.215 0.000 0.804 47 E CB -0.099 29.777 29.700 0.294 0.000 0.741 47 E HN 0.353 nan 8.360 nan 0.000 0.458 48 N N 0.744 119.488 118.700 0.072 0.000 2.109 48 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 48 N C 1.768 177.244 175.510 -0.056 0.000 1.034 48 N CA 0.469 53.541 53.050 0.036 0.000 0.846 48 N CB -0.464 38.066 38.487 0.072 0.000 1.010 48 N HN 0.051 nan 8.380 nan 0.000 0.425 49 L N 0.399 121.512 121.223 -0.184 0.000 1.997 49 L HA -0.167 4.172 4.340 -0.000 0.000 0.216 49 L C 2.006 178.730 176.870 -0.243 0.000 1.074 49 L CA 1.665 56.211 54.840 -0.489 0.000 0.763 49 L CB -1.170 40.551 42.059 -0.562 0.000 0.890 49 L HN 0.204 nan 8.230 nan 0.000 0.434 50 F N -0.780 118.981 119.950 -0.314 0.000 2.046 50 F HA -0.284 4.242 4.527 -0.000 0.000 0.297 50 F C 2.203 177.746 175.800 -0.427 0.000 1.123 50 F CA 1.886 59.574 58.000 -0.521 0.000 1.199 50 F CB -0.303 38.264 39.000 -0.721 0.000 0.972 50 F HN 0.153 nan 8.300 nan 0.000 0.474 51 L N 0.655 121.713 121.223 -0.274 0.000 2.191 51 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 51 L C 2.170 178.914 176.870 -0.210 0.000 1.103 51 L CA 1.721 56.405 54.840 -0.260 0.000 0.769 51 L CB -0.813 41.205 42.059 -0.069 0.000 0.908 51 L HN 0.211 nan 8.230 nan 0.000 0.438 52 E N -0.347 119.759 120.200 -0.157 0.000 2.107 52 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 52 E C 2.165 178.689 176.600 -0.127 0.000 0.982 52 E CA 1.177 57.529 56.400 -0.080 0.000 0.809 52 E CB -0.149 29.572 29.700 0.035 0.000 0.756 52 E HN 0.491 nan 8.360 nan 0.000 0.459 53 I N 0.320 120.755 120.570 -0.226 0.000 2.226 53 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 53 I C 2.088 178.047 176.117 -0.263 0.000 1.100 53 I CA 0.677 61.840 61.300 -0.228 0.000 1.374 53 I CB -0.363 37.470 38.000 -0.278 0.000 1.057 53 I HN 0.207 nan 8.210 nan 0.000 0.413 54 L N 0.718 121.686 121.223 -0.424 0.000 2.043 54 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 54 L C 2.315 179.119 176.870 -0.109 0.000 1.075 54 L CA 2.049 56.710 54.840 -0.300 0.000 0.752 54 L CB -1.484 40.335 42.059 -0.400 0.000 0.891 54 L HN 0.394 nan 8.230 nan 0.000 0.432 55 N N 0.448 119.081 118.700 -0.111 0.000 2.058 55 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 55 N C 1.878 177.360 175.510 -0.047 0.000 1.037 55 N CA 1.214 54.230 53.050 -0.056 0.000 0.848 55 N CB -0.110 38.352 38.487 -0.042 0.000 1.021 55 N HN 0.211 nan 8.380 nan 0.000 0.422 56 I N 0.817 121.353 120.570 -0.057 0.000 2.091 56 I HA -0.280 3.889 4.170 -0.000 0.000 0.239 56 I C 2.084 178.154 176.117 -0.079 0.000 1.061 56 I CA 1.296 62.559 61.300 -0.061 0.000 1.317 56 I CB -0.311 37.656 38.000 -0.055 0.000 1.031 56 I HN 0.264 nan 8.210 nan 0.000 0.401 57 E N 0.342 120.515 120.200 -0.046 0.000 2.077 57 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 57 E C 1.964 178.611 176.600 0.080 0.000 0.989 57 E CA 1.255 57.661 56.400 0.011 0.000 0.800 57 E CB -0.384 29.386 29.700 0.115 0.000 0.746 57 E HN 0.421 nan 8.360 nan 0.000 0.452 58 E N 0.981 121.209 120.200 0.046 0.000 2.153 58 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 58 E C 1.990 178.593 176.600 0.006 0.000 0.988 58 E CA 1.236 57.593 56.400 -0.070 0.000 0.811 58 E CB -0.067 29.532 29.700 -0.168 0.000 0.746 58 E HN 0.014 nan 8.360 nan 0.000 0.466 59 S N 0.064 115.753 115.700 -0.018 0.000 2.336 59 S HA -0.045 4.425 4.470 -0.000 0.000 0.216 59 S C 1.732 176.307 174.600 -0.043 0.000 1.032 59 S CA 0.916 59.099 58.200 -0.028 0.000 0.973 59 S CB -0.202 62.974 63.200 -0.040 0.000 0.888 59 S HN 0.230 nan 8.310 nan 0.000 0.455 60 K N 0.537 120.859 120.400 -0.130 0.000 2.077 60 K HA -0.225 4.095 4.320 -0.000 0.000 0.213 60 K C 1.972 178.558 176.600 -0.023 0.000 1.051 60 K CA 1.817 57.927 56.287 -0.294 0.000 0.929 60 K CB -0.330 31.624 32.500 -0.910 0.000 0.715 60 K HN 0.619 nan 8.250 nan 0.000 0.451 61 W N 1.641 122.932 121.300 -0.015 0.000 2.378 61 W HA -0.216 4.444 4.660 -0.000 0.000 0.313 61 W C 1.622 178.272 176.519 0.219 0.000 1.197 61 W CA 0.936 58.422 57.345 0.235 0.000 1.304 61 W CB -0.082 29.506 29.460 0.213 0.000 1.148 61 W HN 0.116 nan 8.180 nan 0.000 0.494 62 Q N 0.678 120.353 119.800 -0.208 0.000 2.226 62 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 62 Q C 1.995 177.938 176.000 -0.095 0.000 0.975 62 Q CA 1.740 57.403 55.803 -0.233 0.000 0.866 62 Q CB -0.409 28.293 28.738 -0.060 0.000 0.915 62 Q HN 0.594 nan 8.270 nan 0.000 0.440 63 E N 0.551 120.720 120.200 -0.052 0.000 2.051 63 E HA -0.178 4.172 4.350 -0.000 0.000 0.189 63 E C 1.980 178.571 176.600 -0.016 0.000 0.979 63 E CA 0.522 56.903 56.400 -0.032 0.000 0.803 63 E CB 0.113 29.802 29.700 -0.018 0.000 0.761 63 E HN 0.310 nan 8.360 nan 0.000 0.451 64 Q N 0.267 120.103 119.800 0.060 0.000 2.152 64 Q HA -0.210 4.129 4.340 -0.000 0.000 0.206 64 Q C 1.936 177.954 176.000 0.029 0.000 0.985 64 Q CA 1.748 57.623 55.803 0.120 0.000 0.863 64 Q CB -0.339 28.604 28.738 0.341 0.000 0.904 64 Q HN 0.548 nan 8.270 nan 0.000 0.422 65 W N 1.066 122.142 121.300 -0.373 0.000 2.381 65 W HA -0.188 4.472 4.660 -0.000 0.000 0.301 65 W C 1.362 177.763 176.519 -0.197 0.000 1.205 65 W CA 1.226 58.320 57.345 -0.419 0.000 1.285 65 W CB 0.065 29.098 29.460 -0.711 0.000 1.133 65 W HN 0.083 nan 8.180 nan 0.000 0.521 66 K N 0.476 120.658 120.400 -0.363 0.000 2.148 66 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 66 K C 2.080 178.492 176.600 -0.314 0.000 1.050 66 K CA 1.867 57.907 56.287 -0.412 0.000 0.942 66 K CB -0.412 31.960 32.500 -0.213 0.000 0.724 66 K HN 0.054 nan 8.250 nan 0.000 0.446 67 S N 0.197 115.782 115.700 -0.192 0.000 2.650 67 S HA 0.051 4.521 4.470 -0.000 0.000 0.219 67 S C 1.016 175.540 174.600 -0.127 0.000 0.960 67 S CA 0.322 58.446 58.200 -0.128 0.000 0.925 67 S CB 0.044 63.212 63.200 -0.054 0.000 0.775 67 S HN 0.239 nan 8.310 nan 0.000 0.525 68 E N 0.191 120.268 120.200 -0.205 0.000 2.639 68 E HA 0.021 4.371 4.350 -0.000 0.000 0.225 68 E C 1.375 177.793 176.600 -0.303 0.000 0.921 68 E CA 0.215 56.523 56.400 -0.153 0.000 1.184 68 E CB 0.326 30.030 29.700 0.007 0.000 1.160 68 E HN 0.830 nan 8.360 nan 0.000 0.547 69 Q N 0.565 119.980 119.800 -0.642 0.000 2.403 69 Q HA 0.113 4.453 4.340 -0.000 0.000 0.203 69 Q C 1.594 177.360 176.000 -0.389 0.000 0.932 69 Q CA 0.566 55.866 55.803 -0.838 0.000 0.945 69 Q CB -0.209 27.553 28.738 -1.626 0.000 1.045 69 Q HN 0.237 nan 8.270 nan 0.000 0.511 70 I N 0.954 121.362 120.570 -0.271 0.000 2.493 70 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 70 I C 1.713 177.768 176.117 -0.103 0.000 1.160 70 I CA 0.891 62.095 61.300 -0.161 0.000 1.445 70 I CB -0.242 37.682 38.000 -0.125 0.000 1.086 70 I HN 0.188 nan 8.210 nan 0.000 0.433 71 K N 1.217 121.563 120.400 -0.091 0.000 2.442 71 K HA -0.025 4.295 4.320 -0.000 0.000 0.198 71 K C 0.907 177.500 176.600 -0.011 0.000 1.042 71 K CA 0.617 56.882 56.287 -0.037 0.000 0.958 71 K CB -0.461 32.031 32.500 -0.014 0.000 0.766 71 K HN 0.501 nan 8.250 nan 0.000 0.474 72 C N 2.389 121.680 119.300 -0.015 0.000 2.246 72 C HA 0.555 5.015 4.460 -0.000 0.000 0.329 72 C C 1.516 176.508 174.990 0.004 0.000 1.221 72 C CA -0.538 58.499 59.018 0.032 0.000 1.697 72 C CB 0.346 28.152 27.740 0.110 0.000 2.312 72 C HN 0.431 nan 8.230 nan 0.000 0.509 73 K N 2.486 122.888 120.400 0.003 0.000 1.991 73 K HA 0.178 4.498 4.320 -0.000 0.000 0.207 73 K C 1.209 177.800 176.600 -0.014 0.000 1.045 73 K CA 2.095 58.373 56.287 -0.015 0.000 0.937 73 K CB -1.227 31.263 32.500 -0.017 0.000 0.720 73 K HN 1.162 nan 8.250 nan 0.000 0.438 74 T N -1.526 113.027 114.554 -0.002 0.000 2.849 74 T HA 0.182 4.532 4.350 -0.000 0.000 0.284 74 T C 0.773 175.491 174.700 0.030 0.000 1.004 74 T CA -0.283 61.808 62.100 -0.016 0.000 1.021 74 T CB 1.144 70.001 68.868 -0.019 0.000 1.013 74 T HN 0.331 nan 8.240 nan 0.000 0.527 75 N N 0.373 119.066 118.700 -0.010 0.000 2.188 75 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 75 N C 2.058 177.735 175.510 0.278 0.000 1.018 75 N CA 0.713 53.818 53.050 0.093 0.000 0.858 75 N CB -0.202 38.297 38.487 0.020 0.000 0.989 75 N HN 0.629 nan 8.380 nan 0.000 0.426 76 R N 1.693 122.333 120.500 0.232 0.000 2.117 76 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 76 R C 1.645 178.265 176.300 0.533 0.000 1.143 76 R CA 1.586 57.976 56.100 0.483 0.000 0.968 76 R CB 0.055 30.564 30.300 0.349 0.000 0.863 76 R HN 0.327 nan 8.270 nan 0.000 0.444 77 E N -0.091 120.304 120.200 0.325 0.000 2.072 77 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 77 E C 1.936 178.762 176.600 0.377 0.000 0.982 77 E CA 1.169 57.740 56.400 0.285 0.000 0.803 77 E CB 0.069 29.845 29.700 0.127 0.000 0.755 77 E HN 0.323 nan 8.360 nan 0.000 0.453 78 K N 0.277 120.889 120.400 0.353 0.000 2.113 78 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 78 K C 1.958 178.828 176.600 0.450 0.000 1.047 78 K CA 1.250 57.808 56.287 0.453 0.000 0.928 78 K CB -0.239 32.488 32.500 0.379 0.000 0.716 78 K HN 0.072 nan 8.250 nan 0.000 0.446 79 F N 0.770 120.860 119.950 0.232 0.000 2.075 79 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 79 F C 1.904 177.812 175.800 0.179 0.000 1.113 79 F CA 1.365 59.425 58.000 0.102 0.000 1.218 79 F CB -0.616 38.442 39.000 0.096 0.000 0.984 79 F HN -0.030 nan 8.300 nan 0.000 0.472 80 Y N -0.295 120.098 120.300 0.155 0.000 2.081 80 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 80 Y C 2.403 178.322 175.900 0.032 0.000 1.163 80 Y CA 1.842 59.976 58.100 0.058 0.000 1.135 80 Y CB -0.968 37.580 38.460 0.147 0.000 0.970 80 Y HN 0.189 nan 8.280 nan 0.000 0.498 81 L N -0.846 120.569 121.223 0.320 0.000 2.046 81 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 81 L C 2.194 179.157 176.870 0.155 0.000 1.077 81 L CA 1.698 56.704 54.840 0.276 0.000 0.747 81 L CB -1.125 41.168 42.059 0.391 0.000 0.896 81 L HN 0.356 nan 8.230 nan 0.000 0.432 82 Y N 0.373 120.552 120.300 -0.202 0.000 2.114 82 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 82 Y C 2.380 178.078 175.900 -0.336 0.000 1.143 82 Y CA 2.136 59.804 58.100 -0.719 0.000 1.135 82 Y CB -0.262 37.457 38.460 -1.235 0.000 0.980 82 Y HN 0.334 nan 8.280 nan 0.000 0.499 83 N N 0.585 119.203 118.700 -0.138 0.000 2.166 83 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 83 N C 1.792 177.179 175.510 -0.204 0.000 1.019 83 N CA 1.645 54.587 53.050 -0.180 0.000 0.856 83 N CB -0.446 37.898 38.487 -0.238 0.000 0.993 83 N HN 0.602 nan 8.380 nan 0.000 0.426 84 E N 0.126 120.262 120.200 -0.106 0.000 2.047 84 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 84 E C 1.513 178.059 176.600 -0.089 0.000 0.987 84 E CA 0.586 56.954 56.400 -0.054 0.000 0.799 84 E CB 0.068 29.798 29.700 0.050 0.000 0.752 84 E HN 0.013 nan 8.360 nan 0.000 0.449 85 L N 0.855 122.047 121.223 -0.051 0.000 2.131 85 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 85 L C 2.332 179.087 176.870 -0.191 0.000 1.092 85 L CA 1.419 56.262 54.840 0.004 0.000 0.759 85 L CB -0.832 41.359 42.059 0.220 0.000 0.903 85 L HN 0.071 nan 8.230 nan 0.000 0.435 86 S N -0.487 114.937 115.700 -0.459 0.000 2.400 86 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 86 S C 2.006 176.112 174.600 -0.823 0.000 1.025 86 S CA 1.078 58.676 58.200 -1.004 0.000 0.993 86 S CB -0.333 62.150 63.200 -1.196 0.000 0.808 86 S HN 0.374 nan 8.310 nan 0.000 0.478 87 L N 1.116 122.057 121.223 -0.470 0.000 2.056 87 L HA -0.104 4.235 4.340 -0.000 0.000 0.207 87 L C 2.870 179.613 176.870 -0.212 0.000 1.078 87 L CA 1.574 56.232 54.840 -0.304 0.000 0.749 87 L CB -0.961 40.985 42.059 -0.189 0.000 0.901 87 L HN 0.472 nan 8.230 nan 0.000 0.433 88 T N -5.396 109.052 114.554 -0.176 0.000 3.009 88 T HA -0.037 4.313 4.350 -0.000 0.000 0.258 88 T C 1.179 175.817 174.700 -0.104 0.000 1.063 88 T CA 0.318 62.357 62.100 -0.101 0.000 1.139 88 T CB -0.373 68.465 68.868 -0.051 0.000 0.890 88 T HN 0.153 nan 8.240 nan 0.000 0.471 89 T N 2.334 116.804 114.554 -0.142 0.000 2.788 89 T HA -0.000 4.349 4.350 -0.000 0.000 0.333 89 T C 1.122 175.729 174.700 -0.155 0.000 1.090 89 T CA 0.212 62.242 62.100 -0.116 0.000 1.094 89 T CB 0.610 69.407 68.868 -0.118 0.000 0.999 89 T HN 0.658 nan 8.240 nan 0.000 0.549 90 Q N 0.922 120.564 119.800 -0.263 0.000 2.282 90 Q HA 0.210 4.550 4.340 -0.000 0.000 0.206 90 Q C -0.457 175.459 176.000 -0.139 0.000 0.878 90 Q CA 0.128 55.770 55.803 -0.269 0.000 0.944 90 Q CB 0.272 28.773 28.738 -0.394 0.000 1.100 90 Q HN 0.719 nan 8.270 nan 0.000 0.509 91 Y N -0.494 119.861 120.300 0.093 0.000 2.409 91 Y HA 0.237 4.787 4.550 -0.000 0.000 0.339 91 Y C 0.030 175.992 175.900 0.104 0.000 1.033 91 Y CA -1.274 56.906 58.100 0.135 0.000 1.094 91 Y CB 1.072 39.696 38.460 0.274 0.000 1.210 91 Y HN 0.089 nan 8.280 nan 0.000 0.456 92 Y N 0.744 121.089 120.300 0.076 0.000 2.740 92 Y HA -0.573 3.977 4.550 -0.000 0.000 0.482 92 Y C 1.045 176.805 175.900 -0.234 0.000 1.156 92 Y CA 1.984 60.001 58.100 -0.138 0.000 2.839 92 Y CB -1.545 36.773 38.460 -0.236 0.000 0.979 92 Y HN 0.669 nan 8.280 nan 0.000 0.561 93 Y N 0.694 120.835 120.300 -0.265 0.000 2.333 93 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 93 Y C -0.714 174.994 175.900 -0.320 0.000 1.144 93 Y CA 1.449 59.336 58.100 -0.355 0.000 1.228 93 Y CB -1.496 36.781 38.460 -0.305 0.000 0.985 93 Y HN 0.285 nan 8.280 nan 0.000 0.542 94 P HA -0.084 nan 4.420 nan 0.000 0.234 94 P C 0.828 178.035 177.300 -0.155 0.000 1.167 94 P CA 1.290 64.299 63.100 -0.151 0.000 0.763 94 P CB 0.065 31.714 31.700 -0.084 0.000 0.835 95 L N -0.933 120.164 121.223 -0.209 0.000 2.628 95 L HA 0.091 4.431 4.340 -0.000 0.000 0.229 95 L C 1.955 178.697 176.870 -0.212 0.000 1.137 95 L CA 0.121 54.852 54.840 -0.182 0.000 0.909 95 L CB -0.235 41.681 42.059 -0.238 0.000 1.137 95 L HN -0.070 nan 8.230 nan 0.000 0.470 96 Q N 0.385 120.020 119.800 -0.274 0.000 2.119 96 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 96 Q C 1.587 177.499 176.000 -0.147 0.000 0.972 96 Q CA 1.321 56.961 55.803 -0.271 0.000 0.847 96 Q CB -0.164 28.405 28.738 -0.282 0.000 0.903 96 Q HN 0.557 nan 8.270 nan 0.000 0.433 97 N N 0.991 119.627 118.700 -0.107 0.000 2.270 97 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 97 N C 1.591 177.107 175.510 0.010 0.000 1.016 97 N CA 1.296 54.320 53.050 -0.043 0.000 0.870 97 N CB -0.448 38.023 38.487 -0.027 0.000 0.979 97 N HN 0.230 nan 8.380 nan 0.000 0.431 98 A N 0.935 123.779 122.820 0.039 0.000 1.930 98 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 98 A C 2.184 179.809 177.584 0.068 0.000 1.175 98 A CA 0.783 52.880 52.037 0.100 0.000 0.627 98 A CB -0.667 18.467 19.000 0.223 0.000 0.815 98 A HN 0.214 nan 8.150 nan 0.000 0.443 99 I N -0.376 120.244 120.570 0.083 0.000 2.286 99 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 99 I C 2.236 178.362 176.117 0.015 0.000 1.115 99 I CA 1.121 62.445 61.300 0.041 0.000 1.392 99 I CB -0.292 37.656 38.000 -0.087 0.000 1.065 99 I HN 0.308 nan 8.210 nan 0.000 0.418 100 I N 0.534 121.129 120.570 0.042 0.000 2.142 100 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 100 I C 2.638 178.786 176.117 0.052 0.000 1.078 100 I CA 1.600 62.955 61.300 0.091 0.000 1.343 100 I CB -0.387 37.647 38.000 0.056 0.000 1.046 100 I HN 0.248 nan 8.210 nan 0.000 0.405 101 E N 0.806 121.013 120.200 0.011 0.000 2.085 101 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 101 E C 2.202 178.722 176.600 -0.133 0.000 0.994 101 E CA 1.408 57.796 56.400 -0.020 0.000 0.801 101 E CB -0.157 29.560 29.700 0.027 0.000 0.743 101 E HN 0.466 nan 8.360 nan 0.000 0.453 102 F N -0.285 119.391 119.950 -0.457 0.000 2.134 102 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 102 F C 1.773 177.283 175.800 -0.485 0.000 1.097 102 F CA 1.215 58.709 58.000 -0.843 0.000 1.264 102 F CB -0.140 38.192 39.000 -1.113 0.000 1.001 102 F HN 0.072 nan 8.300 nan 0.000 0.479 103 Y N 1.280 121.326 120.300 -0.423 0.000 2.165 103 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 103 Y C 3.000 178.684 175.900 -0.361 0.000 1.155 103 Y CA 1.911 59.755 58.100 -0.427 0.000 1.164 103 Y CB -1.350 36.984 38.460 -0.209 0.000 0.978 103 Y HN 0.247 nan 8.280 nan 0.000 0.513 104 T N -2.590 111.908 114.554 -0.093 0.000 2.788 104 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 104 T C 1.836 176.450 174.700 -0.144 0.000 1.044 104 T CA 1.606 63.649 62.100 -0.094 0.000 1.139 104 T CB -0.834 68.001 68.868 -0.055 0.000 0.867 104 T HN 0.418 nan 8.240 nan 0.000 0.454 105 E N 1.269 121.336 120.200 -0.223 0.000 1.987 105 E HA 0.278 4.628 4.350 -0.000 0.000 0.198 105 E C 1.452 177.890 176.600 -0.269 0.000 0.968 105 E CA 0.952 57.225 56.400 -0.212 0.000 0.867 105 E CB -1.469 28.107 29.700 -0.207 0.000 0.819 105 E HN 0.952 nan 8.360 nan 0.000 0.516 109 T N 1.885 116.408 114.554 -0.052 0.000 2.769 109 T HA 0.266 4.616 4.350 -0.000 0.000 0.293 109 T C 0.346 175.043 174.700 -0.005 0.000 0.931 109 T CA 0.261 62.348 62.100 -0.020 0.000 1.139 109 T CB 0.044 68.907 68.868 -0.008 0.000 0.881 109 T HN 0.381 nan 8.240 nan 0.000 0.532 110 N N 3.820 122.522 118.700 0.003 0.000 2.494 110 N HA 0.028 4.768 4.740 -0.000 0.000 0.182 110 N C 2.319 177.843 175.510 0.023 0.000 1.076 110 N CA 1.041 54.098 53.050 0.011 0.000 0.908 110 N CB -0.309 38.183 38.487 0.008 0.000 0.967 110 N HN 0.818 nan 8.380 nan 0.000 0.449 111 S N 0.841 116.558 115.700 0.028 0.000 2.355 111 S HA -0.018 4.452 4.470 -0.000 0.000 0.222 111 S C 1.710 176.339 174.600 0.049 0.000 1.031 111 S CA 0.895 59.118 58.200 0.039 0.000 0.993 111 S CB -0.124 63.103 63.200 0.044 0.000 0.859 111 S HN 0.019 nan 8.310 nan 0.000 0.453 112 I N 1.557 122.163 120.570 0.059 0.000 2.703 112 I HA -0.008 4.162 4.170 -0.000 0.000 0.259 112 I C 1.098 177.262 176.117 0.078 0.000 1.151 112 I CA 0.516 61.865 61.300 0.082 0.000 1.470 112 I CB -1.158 36.917 38.000 0.124 0.000 1.112 112 I HN 0.272 nan 8.210 nan 0.000 0.437 113 N N 1.835 120.571 118.700 0.060 0.000 2.609 113 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 113 N C 1.738 177.284 175.510 0.059 0.000 1.157 113 N CA 1.047 54.135 53.050 0.064 0.000 0.918 113 N CB 0.033 38.547 38.487 0.045 0.000 0.978 113 N HN 0.553 nan 8.380 nan 0.000 0.448 114 E N 1.144 121.375 120.200 0.051 0.000 2.106 114 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 114 E C 2.171 178.802 176.600 0.053 0.000 0.984 114 E CA 1.713 58.141 56.400 0.046 0.000 0.806 114 E CB -0.880 28.843 29.700 0.038 0.000 0.750 114 E HN 0.577 nan 8.360 nan 0.000 0.458 115 K N -0.350 120.087 120.400 0.060 0.000 2.211 115 K HA 0.188 4.508 4.320 -0.000 0.000 0.203 115 K C 2.106 178.749 176.600 0.072 0.000 1.050 115 K CA 1.609 57.933 56.287 0.061 0.000 0.945 115 K CB -0.421 32.117 32.500 0.063 0.000 0.732 115 K HN 0.339 nan 8.250 nan 0.000 0.451 116 M N 1.431 121.087 119.600 0.094 0.000 2.476 116 M HA 0.064 4.544 4.480 -0.000 0.000 0.262 116 M C 1.731 178.094 176.300 0.105 0.000 1.079 116 M CA 0.799 56.171 55.300 0.120 0.000 1.104 116 M CB -0.300 32.406 32.600 0.177 0.000 1.409 116 M HN 0.524 nan 8.290 nan 0.000 0.467 117 N N 0.260 119.006 118.700 0.078 0.000 2.171 117 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 117 N C 1.733 177.279 175.510 0.061 0.000 1.021 117 N CA 2.027 55.114 53.050 0.063 0.000 0.854 117 N CB 0.034 38.549 38.487 0.046 0.000 0.994 117 N HN 0.371 nan 8.380 nan 0.000 0.426 118 K N 0.463 120.897 120.400 0.057 0.000 2.186 118 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 118 K C 2.079 178.716 176.600 0.061 0.000 1.052 118 K CA 0.791 57.109 56.287 0.052 0.000 0.965 118 K CB -0.903 31.622 32.500 0.041 0.000 0.746 118 K HN 0.304 nan 8.250 nan 0.000 0.457 119 L N 0.551 121.813 121.223 0.064 0.000 2.240 119 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 119 L C 2.892 179.824 176.870 0.102 0.000 1.106 119 L CA 1.644 56.523 54.840 0.065 0.000 0.793 119 L CB -0.012 42.076 42.059 0.049 0.000 0.927 119 L HN 0.513 nan 8.230 nan 0.000 0.446 120 E N -0.531 119.738 120.200 0.115 0.000 2.274 120 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 120 E C 1.655 178.368 176.600 0.189 0.000 0.996 120 E CA 1.354 57.842 56.400 0.147 0.000 0.840 120 E CB -0.705 29.066 29.700 0.119 0.000 0.772 120 E HN 0.583 nan 8.360 nan 0.000 0.491 121 N N -0.433 118.344 118.700 0.130 0.000 2.405 121 N HA 0.054 4.794 4.740 -0.000 0.000 0.175 121 N C 1.658 177.236 175.510 0.114 0.000 1.051 121 N CA 0.725 53.838 53.050 0.106 0.000 0.899 121 N CB 0.303 38.827 38.487 0.060 0.000 1.000 121 N HN 0.400 nan 8.380 nan 0.000 0.451 122 K N -0.166 120.300 120.400 0.111 0.000 2.025 122 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 122 K C 1.628 178.311 176.600 0.138 0.000 1.049 122 K CA 1.027 57.371 56.287 0.095 0.000 0.933 122 K CB -0.378 32.152 32.500 0.050 0.000 0.714 122 K HN 0.182 nan 8.250 nan 0.000 0.438 123 Y N 2.354 122.667 120.300 0.022 0.000 2.181 123 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 123 Y C 1.850 177.870 175.900 0.200 0.000 1.179 123 Y CA 1.896 60.036 58.100 0.067 0.000 1.179 123 Y CB -0.151 38.355 38.460 0.077 0.000 0.973 123 Y HN 0.148 nan 8.280 nan 0.000 0.519 124 I N -3.349 117.315 120.570 0.156 0.000 3.645 124 I HA 0.162 4.332 4.170 -0.000 0.000 0.300 124 I C 1.591 177.822 176.117 0.189 0.000 1.260 124 I CA 0.968 62.339 61.300 0.119 0.000 1.365 124 I CB -0.382 37.688 38.000 0.117 0.000 1.077 124 I HN -0.102 nan 8.210 nan 0.000 0.439 125 D N 1.912 122.403 120.400 0.151 0.000 2.117 125 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 125 D C 2.346 178.733 176.300 0.146 0.000 0.987 125 D CA 1.719 55.822 54.000 0.172 0.000 0.829 125 D CB 0.049 40.927 40.800 0.129 0.000 0.961 125 D HN 0.442 nan 8.370 nan 0.000 0.460 126 A N -0.476 122.360 122.820 0.027 0.000 1.903 126 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 126 A C 2.068 179.482 177.584 -0.283 0.000 1.191 126 A CA 1.665 53.587 52.037 -0.192 0.000 0.638 126 A CB -1.249 17.395 19.000 -0.594 0.000 0.823 126 A HN 0.440 nan 8.150 nan 0.000 0.451 127 Y N -2.013 118.179 120.300 -0.179 0.000 2.263 127 Y HA -0.121 4.429 4.550 -0.000 0.000 0.292 127 Y C 2.523 178.527 175.900 0.173 0.000 1.130 127 Y CA 1.465 59.528 58.100 -0.062 0.000 1.179 127 Y CB -0.535 38.010 38.460 0.141 0.000 0.998 127 Y HN 0.548 nan 8.280 nan 0.000 0.532 128 H N -0.069 119.170 119.070 0.282 0.000 2.290 128 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 128 H C 2.181 177.626 175.328 0.196 0.000 1.087 128 H CA 2.039 58.241 56.048 0.257 0.000 1.291 128 H CB -0.469 29.398 29.762 0.175 0.000 1.369 128 H HN 0.071 nan 8.280 nan 0.000 0.492 129 V N 0.600 120.594 119.914 0.134 0.000 2.282 129 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 129 V C 2.690 178.814 176.094 0.051 0.000 1.057 129 V CA 2.121 64.453 62.300 0.053 0.000 1.032 129 V CB -0.662 31.203 31.823 0.070 0.000 0.645 129 V HN 0.409 nan 8.190 nan 0.000 0.447 130 I N -1.027 119.560 120.570 0.027 0.000 2.179 130 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 130 I C 2.328 178.518 176.117 0.121 0.000 1.088 130 I CA 1.890 63.190 61.300 -0.001 0.000 1.357 130 I CB -0.364 37.523 38.000 -0.187 0.000 1.051 130 I HN 0.217 nan 8.210 nan 0.000 0.409 131 F N 1.083 121.184 119.950 0.253 0.000 2.206 131 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 131 F C 2.738 178.707 175.800 0.282 0.000 1.090 131 F CA 1.585 59.760 58.000 0.292 0.000 1.323 131 F CB -1.222 37.807 39.000 0.049 0.000 1.028 131 F HN -0.050 nan 8.300 nan 0.000 0.492 132 K N 0.711 121.242 120.400 0.219 0.000 1.984 132 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 132 K C 2.072 178.732 176.600 0.099 0.000 1.046 132 K CA 1.792 58.126 56.287 0.078 0.000 0.934 132 K CB -1.772 30.659 32.500 -0.116 0.000 0.717 132 K HN 0.345 nan 8.250 nan 0.000 0.438 133 E N 0.737 120.979 120.200 0.070 0.000 2.209 133 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 133 E C 2.497 179.091 176.600 -0.011 0.000 0.993 133 E CA 1.543 57.958 56.400 0.025 0.000 0.819 133 E CB -1.351 28.356 29.700 0.013 0.000 0.745 133 E HN 0.727 nan 8.360 nan 0.000 0.477 134 G N 0.430 109.271 108.800 0.069 0.000 2.408 134 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 134 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 134 G C 1.699 176.416 174.900 -0.305 0.000 1.150 134 G CA 0.836 45.785 45.100 -0.251 0.000 0.776 134 G HN 0.476 nan 8.290 nan 0.000 0.542 135 N N 0.514 119.268 118.700 0.090 0.000 2.300 135 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 135 N C 2.585 178.090 175.510 -0.008 0.000 1.016 135 N CA 1.258 54.354 53.050 0.076 0.000 0.876 135 N CB -0.598 37.993 38.487 0.172 0.000 0.979 135 N HN 0.311 nan 8.380 nan 0.000 0.432 136 L N 0.929 122.143 121.223 -0.014 0.000 2.017 136 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 136 L C 2.254 179.082 176.870 -0.070 0.000 1.073 136 L CA 2.414 57.235 54.840 -0.032 0.000 0.745 136 L CB -1.824 40.220 42.059 -0.024 0.000 0.894 136 L HN 0.199 nan 8.230 nan 0.000 0.432 137 N N 0.041 118.670 118.700 -0.119 0.000 2.459 137 N HA 0.095 4.835 4.740 -0.000 0.000 0.181 137 N C 1.318 176.722 175.510 -0.176 0.000 1.046 137 N CA 1.069 54.029 53.050 -0.151 0.000 0.904 137 N CB -0.159 38.213 38.487 -0.192 0.000 0.964 137 N HN 0.989 nan 8.380 nan 0.000 0.444 138 G N 0.598 109.281 108.800 -0.196 0.000 2.225 138 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 138 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 138 G C 0.501 175.264 174.900 -0.227 0.000 1.060 138 G CA 0.480 45.482 45.100 -0.162 0.000 0.833 138 G HN 0.556 nan 8.290 nan 0.000 0.498 139 E N -1.873 118.047 120.200 -0.468 0.000 2.371 139 E HA 0.253 4.602 4.350 -0.000 0.000 0.194 139 E C 0.829 177.279 176.600 -0.252 0.000 1.012 139 E CA 0.944 57.038 56.400 -0.510 0.000 0.860 139 E CB 0.186 29.318 29.700 -0.946 0.000 0.811 139 E HN 0.870 nan 8.360 nan 0.000 0.502 140 W N -1.707 119.607 121.300 0.022 0.000 2.982 140 W HA 0.603 5.263 4.660 -0.000 0.000 0.344 140 W C -1.187 175.335 176.519 0.004 0.000 1.215 140 W CA -1.050 56.301 57.345 0.011 0.000 1.182 140 W CB 0.263 29.735 29.460 0.019 0.000 1.437 140 W HN -0.277 nan 8.180 nan 0.000 0.570 141 S N 1.925 117.814 115.700 0.315 0.000 2.406 141 S HA 0.630 5.100 4.470 -0.000 0.000 0.224 141 S C -1.029 173.633 174.600 0.104 0.000 1.426 141 S CA -0.625 57.684 58.200 0.181 0.000 1.179 141 S CB -0.137 63.117 63.200 0.090 0.000 1.042 141 S HN 0.390 nan 8.310 nan 0.000 0.479 142 I N 2.741 123.381 120.570 0.118 0.000 2.304 142 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 142 I C 0.560 176.676 176.117 -0.002 0.000 1.018 142 I CA -0.350 60.929 61.300 -0.035 0.000 1.260 142 I CB 0.442 38.348 38.000 -0.157 0.000 1.390 142 I HN 0.594 nan 8.210 nan 0.000 0.475 143 N N 3.457 122.140 118.700 -0.028 0.000 2.424 143 N HA -0.063 4.677 4.740 -0.000 0.000 0.178 143 N C -0.352 175.150 175.510 -0.013 0.000 1.060 143 N CA 0.397 53.441 53.050 -0.009 0.000 0.901 143 N CB 0.290 38.769 38.487 -0.013 0.000 0.979 143 N HN 0.594 nan 8.380 nan 0.000 0.451 144 D N -0.319 120.052 120.400 -0.048 0.000 2.963 144 D HA 0.115 4.755 4.640 -0.000 0.000 0.361 144 D C 0.804 177.068 176.300 -0.060 0.000 1.317 144 D CA -0.355 53.617 54.000 -0.046 0.000 0.832 144 D CB -0.105 40.656 40.800 -0.065 0.000 1.135 144 D HN -0.141 nan 8.370 nan 0.000 0.476 145 V N 0.646 120.556 119.914 -0.007 0.000 2.255 145 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 145 V C 2.198 178.340 176.094 0.078 0.000 1.051 145 V CA 1.673 63.985 62.300 0.021 0.000 1.018 145 V CB -0.486 31.436 31.823 0.165 0.000 0.641 145 V HN 0.416 nan 8.190 nan 0.000 0.445 146 N N 0.192 118.963 118.700 0.118 0.000 2.137 146 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 146 N C 1.862 177.371 175.510 -0.002 0.000 1.017 146 N CA 1.776 54.841 53.050 0.024 0.000 0.859 146 N CB -0.386 38.082 38.487 -0.031 0.000 1.002 146 N HN 0.536 nan 8.380 nan 0.000 0.428 147 A N 0.863 123.673 122.820 -0.017 0.000 1.845 147 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 147 A C 2.560 180.118 177.584 -0.043 0.000 1.195 147 A CA 1.665 53.684 52.037 -0.029 0.000 0.616 147 A CB -0.940 18.036 19.000 -0.041 0.000 0.832 147 A HN 0.106 nan 8.150 nan 0.000 0.443 148 V N 0.207 120.056 119.914 -0.109 0.000 2.407 148 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 148 V C 2.758 178.787 176.094 -0.109 0.000 1.055 148 V CA 2.304 64.499 62.300 -0.176 0.000 1.049 148 V CB -0.905 30.610 31.823 -0.513 0.000 0.662 148 V HN 0.559 nan 8.190 nan 0.000 0.455 149 S N -0.489 115.193 115.700 -0.031 0.000 2.382 149 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 149 S C 1.986 176.558 174.600 -0.047 0.000 1.027 149 S CA 1.473 59.752 58.200 0.132 0.000 0.991 149 S CB -0.250 63.123 63.200 0.288 0.000 0.823 149 S HN 0.602 nan 8.310 nan 0.000 0.469 150 K N 0.677 121.066 120.400 -0.018 0.000 2.097 150 K HA 0.076 4.396 4.320 -0.000 0.000 0.205 150 K C 1.942 178.524 176.600 -0.030 0.000 1.050 150 K CA 0.953 57.237 56.287 -0.005 0.000 0.938 150 K CB -0.251 32.264 32.500 0.024 0.000 0.718 150 K HN 0.309 nan 8.250 nan 0.000 0.442 151 I N 0.969 121.527 120.570 -0.020 0.000 2.113 151 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 151 I C 2.518 178.580 176.117 -0.092 0.000 1.070 151 I CA 1.278 62.586 61.300 0.012 0.000 1.332 151 I CB -0.441 37.632 38.000 0.120 0.000 1.044 151 I HN 0.128 nan 8.210 nan 0.000 0.402 152 A N 0.788 123.485 122.820 -0.205 0.000 1.892 152 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 152 A C 2.531 179.779 177.584 -0.560 0.000 1.188 152 A CA 2.274 54.058 52.037 -0.422 0.000 0.631 152 A CB -1.096 17.800 19.000 -0.172 0.000 0.822 152 A HN 0.474 nan 8.150 nan 0.000 0.447 153 A N 0.023 122.317 122.820 -0.877 0.000 1.883 153 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 153 A C 1.975 179.476 177.584 -0.139 0.000 1.186 153 A CA 2.031 53.611 52.037 -0.761 0.000 0.624 153 A CB -0.662 17.887 19.000 -0.752 0.000 0.822 153 A HN 0.557 nan 8.150 nan 0.000 0.444 154 N N 0.067 118.763 118.700 -0.007 0.000 2.216 154 N HA -0.020 4.720 4.740 -0.000 0.000 0.183 154 N C 1.912 177.434 175.510 0.020 0.000 1.017 154 N CA 1.375 54.496 53.050 0.118 0.000 0.861 154 N CB -0.634 37.915 38.487 0.103 0.000 0.986 154 N HN 0.457 nan 8.380 nan 0.000 0.428 155 A N 0.919 123.695 122.820 -0.074 0.000 1.859 155 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 155 A C 2.494 179.895 177.584 -0.305 0.000 1.198 155 A CA 1.841 53.763 52.037 -0.191 0.000 0.629 155 A CB -1.031 17.821 19.000 -0.246 0.000 0.830 155 A HN 0.095 nan 8.150 nan 0.000 0.446 156 V N 0.896 120.633 119.914 -0.294 0.000 2.295 156 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 156 V C 2.490 178.522 176.094 -0.103 0.000 1.049 156 V CA 2.331 64.479 62.300 -0.254 0.000 1.024 156 V CB -1.134 30.658 31.823 -0.051 0.000 0.648 156 V HN 0.727 nan 8.190 nan 0.000 0.447 157 N N 0.936 119.687 118.700 0.086 0.000 2.205 157 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 157 N C 1.818 177.291 175.510 -0.061 0.000 1.015 157 N CA 1.686 54.834 53.050 0.164 0.000 0.862 157 N CB -0.573 38.104 38.487 0.317 0.000 0.986 157 N HN 0.443 nan 8.380 nan 0.000 0.429 158 G N 0.681 109.441 108.800 -0.067 0.000 2.459 158 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 158 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 158 G C 1.684 176.564 174.900 -0.034 0.000 1.183 158 G CA 0.913 45.990 45.100 -0.038 0.000 0.776 158 G HN 0.386 nan 8.290 nan 0.000 0.552 159 I N 0.293 120.799 120.570 -0.107 0.000 2.252 159 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 159 I C 2.807 178.863 176.117 -0.102 0.000 1.102 159 I CA 0.418 61.657 61.300 -0.103 0.000 1.385 159 I CB -0.312 37.561 38.000 -0.211 0.000 1.064 159 I HN 0.030 nan 8.210 nan 0.000 0.414 160 V N 0.635 120.451 119.914 -0.162 0.000 2.255 160 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 160 V C 2.504 178.526 176.094 -0.120 0.000 1.051 160 V CA 2.661 64.856 62.300 -0.175 0.000 1.018 160 V CB -1.067 30.586 31.823 -0.283 0.000 0.641 160 V HN 0.479 nan 8.190 nan 0.000 0.445 161 T N 0.034 114.463 114.554 -0.208 0.000 2.732 161 T HA -0.082 4.268 4.350 -0.000 0.000 0.261 161 T C 1.530 176.108 174.700 -0.203 0.000 1.040 161 T CA 1.509 63.425 62.100 -0.307 0.000 1.145 161 T CB -0.375 68.128 68.868 -0.608 0.000 0.866 161 T HN 0.340 nan 8.240 nan 0.000 0.427 162 F N 2.021 121.973 119.950 0.003 0.000 2.802 162 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 162 F C 2.321 178.126 175.800 0.008 0.000 1.168 162 F CA 0.295 58.298 58.000 0.005 0.000 1.433 162 F CB -0.953 38.041 39.000 -0.010 0.000 1.115 162 F HN 0.238 nan 8.300 nan 0.000 0.582 163 T N -5.012 109.627 114.554 0.141 0.000 3.092 163 T HA 0.077 4.427 4.350 -0.000 0.000 0.258 163 T C 0.516 175.249 174.700 0.056 0.000 1.031 163 T CA -0.165 61.982 62.100 0.079 0.000 0.925 163 T CB -1.001 67.885 68.868 0.030 0.000 1.036 163 T HN 0.214 nan 8.240 nan 0.000 0.544 164 H N 1.425 120.492 119.070 -0.005 0.000 3.356 164 H HA 0.508 5.064 4.556 -0.000 0.000 0.260 164 H C 1.034 176.359 175.328 -0.005 0.000 1.570 164 H CA 1.298 57.332 56.048 -0.023 0.000 1.547 164 H CB -0.570 29.168 29.762 -0.040 0.000 1.774 164 H HN 0.591 nan 8.280 nan 0.000 0.542 165 E N 2.234 122.337 120.200 -0.161 0.000 1.920 165 E HA -0.061 4.289 4.350 -0.000 0.000 0.250 165 E C 0.401 176.942 176.600 -0.099 0.000 1.075 165 E CA 0.142 56.479 56.400 -0.105 0.000 1.683 165 E CB -0.337 29.358 29.700 -0.008 0.000 3.768 165 E HN 0.612 nan 8.360 nan 0.000 0.959 166 Q N 1.421 121.183 119.800 -0.064 0.000 2.584 166 Q HA 0.215 4.555 4.340 -0.000 0.000 0.235 166 Q C 0.227 176.186 176.000 -0.069 0.000 1.079 166 Q CA 0.042 55.815 55.803 -0.050 0.000 0.977 166 Q CB 0.250 28.973 28.738 -0.025 0.000 1.293 166 Q HN 0.380 nan 8.270 nan 0.000 0.553 167 N N 0.185 118.856 118.700 -0.048 0.000 2.293 167 N HA -0.143 4.597 4.740 -0.000 0.000 0.253 167 N C 0.373 175.853 175.510 -0.049 0.000 1.248 167 N CA 0.076 53.099 53.050 -0.046 0.000 0.845 167 N CB 0.326 38.797 38.487 -0.027 0.000 1.073 167 N HN 0.732 nan 8.380 nan 0.000 0.464 168 I N 2.976 123.513 120.570 -0.055 0.000 2.493 168 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 168 I C 1.572 177.669 176.117 -0.034 0.000 1.160 168 I CA 1.024 62.291 61.300 -0.055 0.000 1.445 168 I CB -0.293 37.673 38.000 -0.056 0.000 1.086 168 I HN 0.581 nan 8.210 nan 0.000 0.433 169 N N 0.588 119.275 118.700 -0.022 0.000 2.250 169 N HA -0.130 4.610 4.740 -0.000 0.000 0.181 169 N C 1.910 177.420 175.510 -0.001 0.000 1.017 169 N CA 1.384 54.430 53.050 -0.007 0.000 0.866 169 N CB -0.276 38.210 38.487 -0.002 0.000 0.985 169 N HN 0.567 nan 8.380 nan 0.000 0.429 170 E N 2.458 122.655 120.200 -0.005 0.000 2.033 170 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 170 E C 2.036 178.637 176.600 0.001 0.000 1.011 170 E CA 1.593 57.995 56.400 0.002 0.000 0.815 170 E CB -0.851 28.847 29.700 -0.003 0.000 0.755 170 E HN 0.427 nan 8.360 nan 0.000 0.451 171 R N -0.361 120.130 120.500 -0.015 0.000 2.112 171 R HA -0.084 4.256 4.340 -0.000 0.000 0.242 171 R C 2.664 178.954 176.300 -0.017 0.000 1.137 171 R CA 1.869 57.955 56.100 -0.024 0.000 0.944 171 R CB -0.680 29.592 30.300 -0.047 0.000 0.857 171 R HN 0.497 nan 8.270 nan 0.000 0.435 172 I N 0.915 121.477 120.570 -0.014 0.000 2.335 172 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 172 I C 3.021 179.159 176.117 0.034 0.000 1.129 172 I CA 1.813 63.115 61.300 0.002 0.000 1.402 172 I CB -0.511 37.492 38.000 0.005 0.000 1.069 172 I HN 0.321 nan 8.210 nan 0.000 0.424 173 K N 1.253 121.675 120.400 0.036 0.000 2.001 173 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 173 K C 1.872 178.516 176.600 0.073 0.000 1.048 173 K CA 1.354 57.675 56.287 0.056 0.000 0.932 173 K CB -1.296 31.231 32.500 0.045 0.000 0.715 173 K HN 0.284 nan 8.250 nan 0.000 0.437 174 L N -0.675 120.583 121.223 0.057 0.000 1.990 174 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 174 L C 2.969 179.900 176.870 0.102 0.000 1.072 174 L CA 1.997 56.881 54.840 0.072 0.000 0.755 174 L CB -0.442 41.642 42.059 0.043 0.000 0.889 174 L HN 0.471 nan 8.230 nan 0.000 0.432 175 M N 0.189 119.824 119.600 0.059 0.000 2.106 175 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 175 M C 1.965 178.343 176.300 0.129 0.000 1.068 175 M CA 1.805 57.139 55.300 0.057 0.000 1.100 175 M CB -0.597 31.987 32.600 -0.027 0.000 1.351 175 M HN 0.186 nan 8.290 nan 0.000 0.404 176 N N -0.191 118.587 118.700 0.130 0.000 2.142 176 N HA -0.160 4.579 4.740 -0.000 0.000 0.186 176 N C 1.699 177.324 175.510 0.191 0.000 1.023 176 N CA 1.283 54.450 53.050 0.196 0.000 0.852 176 N CB -0.363 38.274 38.487 0.250 0.000 0.998 176 N HN 0.294 nan 8.380 nan 0.000 0.424 177 K N 1.178 121.683 120.400 0.174 0.000 2.097 177 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 177 K C 1.851 178.542 176.600 0.152 0.000 1.049 177 K CA 0.780 57.163 56.287 0.159 0.000 0.933 177 K CB -0.654 31.927 32.500 0.136 0.000 0.717 177 K HN 0.101 nan 8.250 nan 0.000 0.442 178 F N 0.896 120.873 119.950 0.045 0.000 2.031 178 F HA -0.202 4.325 4.527 -0.000 0.000 0.295 178 F C 1.978 177.825 175.800 0.078 0.000 1.133 178 F CA 2.263 60.295 58.000 0.055 0.000 1.188 178 F CB -0.897 38.108 39.000 0.010 0.000 0.974 178 F HN 0.037 nan 8.300 nan 0.000 0.473 179 S N 0.494 116.133 115.700 -0.101 0.000 2.392 179 S HA -0.327 4.143 4.470 -0.000 0.000 0.232 179 S C 1.995 176.449 174.600 -0.243 0.000 1.041 179 S CA 1.530 59.578 58.200 -0.253 0.000 1.026 179 S CB -0.688 62.106 63.200 -0.677 0.000 0.845 179 S HN 0.561 nan 8.310 nan 0.000 0.465 180 Q N 0.679 120.373 119.800 -0.177 0.000 2.020 180 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 180 Q C 2.181 178.202 176.000 0.035 0.000 0.982 180 Q CA 1.414 57.267 55.803 0.082 0.000 0.838 180 Q CB -0.281 28.585 28.738 0.213 0.000 0.899 180 Q HN 0.577 nan 8.270 nan 0.000 0.423 181 I N -0.095 120.460 120.570 -0.025 0.000 2.315 181 I HA -0.236 3.933 4.170 -0.000 0.000 0.248 181 I C 2.180 178.240 176.117 -0.096 0.000 1.117 181 I CA 0.709 61.985 61.300 -0.040 0.000 1.404 181 I CB -0.326 37.665 38.000 -0.014 0.000 1.071 181 I HN 0.126 nan 8.210 nan 0.000 0.419 182 F N 1.517 121.235 119.950 -0.387 0.000 2.060 182 F HA -0.182 4.345 4.527 -0.000 0.000 0.295 182 F C 2.244 177.897 175.800 -0.244 0.000 1.120 182 F CA 1.718 59.491 58.000 -0.379 0.000 1.205 182 F CB -0.357 38.319 39.000 -0.541 0.000 0.986 182 F HN -0.152 nan 8.300 nan 0.000 0.470 183 L N 0.112 121.293 121.223 -0.070 0.000 2.079 183 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 183 L C 2.371 179.186 176.870 -0.092 0.000 1.081 183 L CA 1.808 56.570 54.840 -0.131 0.000 0.752 183 L CB -0.951 41.157 42.059 0.083 0.000 0.896 183 L HN 0.333 nan 8.230 nan 0.000 0.433 184 N N 0.264 118.940 118.700 -0.039 0.000 2.309 184 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 184 N C 1.853 177.308 175.510 -0.092 0.000 1.018 184 N CA 1.048 54.086 53.050 -0.020 0.000 0.876 184 N CB 0.032 38.527 38.487 0.013 0.000 0.972 184 N HN 0.358 nan 8.380 nan 0.000 0.434 185 G N 1.341 110.027 108.800 -0.190 0.000 2.432 185 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 185 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 185 G C 1.671 176.406 174.900 -0.276 0.000 1.135 185 G CA 0.215 45.169 45.100 -0.244 0.000 0.767 185 G HN 0.219 nan 8.290 nan 0.000 0.550 186 L N 0.649 121.670 121.223 -0.336 0.000 2.056 186 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 186 L C 1.933 178.727 176.870 -0.127 0.000 1.078 186 L CA 0.325 54.984 54.840 -0.300 0.000 0.749 186 L CB -0.691 41.132 42.059 -0.395 0.000 0.901 186 L HN 0.093 nan 8.230 nan 0.000 0.433 187 S N 0.000 115.670 115.700 -0.051 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.207 58.200 0.012 0.000 1.107 187 S CB 0.000 63.236 63.200 0.059 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517