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 3br1_1_D DATA FIRST_RESID 3 DATA SEQUENCE LKDKILGVAK ELFIKNGYNA TTTGEIVKLS ESSKGNLYYH FKTKENLFLE DATA SEQUENCE ILNIEESKWQ EQWKKEQIKA KTNREKFYLY NELSLTTQYY YPLQNAIIEF DATA SEQUENCE YTEYYKTNSI 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 0.000 176.865 176.870 -0.009 0.000 1.165 3 L CA 0.000 54.846 54.840 0.011 0.000 0.813 3 L CB 0.000 42.076 42.059 0.028 0.000 0.961 4 K N -1.974 118.404 120.400 -0.037 0.000 2.988 4 K HA 0.210 4.529 4.320 -0.001 0.000 0.198 4 K C 1.291 177.951 176.600 0.100 0.000 1.634 4 K CA 0.975 57.232 56.287 -0.051 0.000 1.307 4 K CB -0.355 31.828 32.500 -0.529 0.000 1.949 4 K HN 0.364 nan 8.250 nan 0.000 0.596 5 D N 0.830 121.254 120.400 0.040 0.000 2.178 5 D HA -0.096 4.543 4.640 -0.001 0.000 0.202 5 D C 1.748 178.074 176.300 0.042 0.000 0.974 5 D CA 1.414 55.450 54.000 0.060 0.000 0.841 5 D CB 0.263 41.087 40.800 0.041 0.000 0.953 5 D HN 0.372 nan 8.370 nan 0.000 0.478 6 K N 1.017 121.433 120.400 0.027 0.000 2.002 6 K HA -0.099 4.221 4.320 -0.001 0.000 0.209 6 K C 2.056 178.657 176.600 0.003 0.000 1.048 6 K CA 0.720 57.014 56.287 0.013 0.000 0.930 6 K CB -0.335 32.171 32.500 0.010 0.000 0.714 6 K HN -0.022 nan 8.250 nan 0.000 0.438 7 I N 0.954 121.537 120.570 0.022 0.000 2.208 7 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 7 I C 2.229 178.280 176.117 -0.110 0.000 1.097 7 I CA 1.412 62.699 61.300 -0.021 0.000 1.363 7 I CB -0.825 37.217 38.000 0.070 0.000 1.051 7 I HN 0.222 nan 8.210 nan 0.000 0.413 8 L N 0.387 121.574 121.223 -0.060 0.000 2.046 8 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 8 L C 2.656 179.501 176.870 -0.041 0.000 1.077 8 L CA 1.658 56.454 54.840 -0.074 0.000 0.747 8 L CB -0.936 41.150 42.059 0.044 0.000 0.896 8 L HN 0.280 nan 8.230 nan 0.000 0.432 9 G N -0.989 107.799 108.800 -0.019 0.000 2.394 9 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.215 9 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.215 9 G C 1.577 176.450 174.900 -0.045 0.000 1.165 9 G CA 0.738 45.828 45.100 -0.016 0.000 0.784 9 G HN 0.165 nan 8.290 nan 0.000 0.535 10 V N 1.714 121.588 119.914 -0.067 0.000 2.261 10 V HA -0.134 3.986 4.120 -0.001 0.000 0.246 10 V C 3.355 179.348 176.094 -0.169 0.000 1.047 10 V CA 2.068 64.309 62.300 -0.097 0.000 1.015 10 V CB -0.985 30.783 31.823 -0.091 0.000 0.642 10 V HN 0.463 nan 8.190 nan 0.000 0.446 11 A N 0.265 122.953 122.820 -0.220 0.000 1.873 11 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 11 A C 2.483 179.887 177.584 -0.299 0.000 1.193 11 A CA 2.868 54.656 52.037 -0.416 0.000 0.629 11 A CB -0.772 18.050 19.000 -0.297 0.000 0.826 11 A HN 0.401 nan 8.150 nan 0.000 0.447 12 K N -0.544 119.836 120.400 -0.034 0.000 2.044 12 K HA -0.218 4.102 4.320 -0.001 0.000 0.210 12 K C 2.043 178.674 176.600 0.051 0.000 1.049 12 K CA 2.249 58.590 56.287 0.090 0.000 0.927 12 K CB -0.579 31.948 32.500 0.046 0.000 0.713 12 K HN 0.634 nan 8.250 nan 0.000 0.443 13 E N -0.107 120.077 120.200 -0.026 0.000 2.216 13 E HA 0.158 4.508 4.350 -0.001 0.000 0.192 13 E C 2.004 178.578 176.600 -0.042 0.000 0.988 13 E CA 0.992 57.376 56.400 -0.026 0.000 0.834 13 E CB -0.169 29.509 29.700 -0.037 0.000 0.772 13 E HN 0.483 nan 8.360 nan 0.000 0.479 14 L N -0.542 120.607 121.223 -0.123 0.000 2.017 14 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 14 L C 1.918 178.751 176.870 -0.061 0.000 1.073 14 L CA 0.924 55.668 54.840 -0.160 0.000 0.745 14 L CB -0.403 41.463 42.059 -0.322 0.000 0.894 14 L HN 0.173 nan 8.230 nan 0.000 0.432 15 F N 0.031 120.007 119.950 0.042 0.000 2.161 15 F HA -0.207 4.320 4.527 -0.001 0.000 0.300 15 F C 2.323 178.162 175.800 0.064 0.000 1.089 15 F CA 1.128 59.184 58.000 0.093 0.000 1.282 15 F CB -0.717 38.414 39.000 0.219 0.000 1.010 15 F HN -0.016 nan 8.300 nan 0.000 0.485 16 I N -0.483 120.204 120.570 0.196 0.000 2.286 16 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 16 I C 2.532 178.682 176.117 0.056 0.000 1.104 16 I CA 1.185 62.535 61.300 0.082 0.000 1.397 16 I CB -0.446 37.565 38.000 0.018 0.000 1.072 16 I HN 0.030 nan 8.210 nan 0.000 0.417 17 K N 1.068 121.498 120.400 0.050 0.000 1.973 17 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 17 K C 1.782 178.412 176.600 0.051 0.000 1.045 17 K CA 1.766 58.075 56.287 0.036 0.000 0.937 17 K CB 0.005 32.513 32.500 0.013 0.000 0.721 17 K HN 0.258 nan 8.250 nan 0.000 0.438 18 N N -0.345 118.392 118.700 0.062 0.000 2.402 18 N HA 0.077 4.817 4.740 -0.001 0.000 0.174 18 N C 0.693 176.262 175.510 0.099 0.000 1.027 18 N CA 1.034 54.122 53.050 0.064 0.000 0.891 18 N CB 0.742 39.253 38.487 0.040 0.000 1.016 18 N HN 0.452 nan 8.380 nan 0.000 0.439 19 G N 0.178 109.076 108.800 0.162 0.000 2.525 19 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.685 19 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.685 19 G C -0.029 175.048 174.900 0.294 0.000 1.290 19 G CA -0.087 45.127 45.100 0.190 0.000 0.915 19 G HN 0.153 nan 8.290 nan 0.000 0.548 20 Y N 1.155 121.485 120.300 0.050 0.000 2.153 20 Y HA -0.002 4.548 4.550 -0.001 0.000 0.289 20 Y C 2.778 178.731 175.900 0.087 0.000 1.127 20 Y CA 2.535 60.589 58.100 -0.077 0.000 1.131 20 Y CB -0.181 37.991 38.460 -0.481 0.000 0.995 20 Y HN 0.514 nan 8.280 nan 0.000 0.505 21 N N 0.588 119.328 118.700 0.067 0.000 2.084 21 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 21 N C 2.007 177.501 175.510 -0.027 0.000 1.030 21 N CA 1.556 54.605 53.050 -0.001 0.000 0.849 21 N CB -0.860 37.676 38.487 0.082 0.000 1.012 21 N HN 0.493 nan 8.380 nan 0.000 0.423 22 A N 0.704 123.537 122.820 0.022 0.000 1.908 22 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 22 A C 1.297 178.877 177.584 -0.007 0.000 1.181 22 A CA 1.174 53.219 52.037 0.015 0.000 0.627 22 A CB -0.923 18.097 19.000 0.033 0.000 0.818 22 A HN 0.252 nan 8.150 nan 0.000 0.445 23 T N 0.471 115.028 114.554 0.005 0.000 2.901 23 T HA 0.424 4.774 4.350 -0.001 0.000 0.301 23 T C 0.034 174.689 174.700 -0.075 0.000 1.012 23 T CA 0.670 62.740 62.100 -0.049 0.000 1.135 23 T CB 0.787 69.596 68.868 -0.098 0.000 0.936 23 T HN 0.387 nan 8.240 nan 0.000 0.539 24 T N 1.410 115.913 114.554 -0.086 0.000 2.907 24 T HA 0.317 4.666 4.350 -0.001 0.000 0.292 24 T C 1.620 176.292 174.700 -0.047 0.000 1.043 24 T CA -0.654 61.413 62.100 -0.055 0.000 1.003 24 T CB 1.319 70.169 68.868 -0.029 0.000 1.084 24 T HN 0.523 nan 8.240 nan 0.000 0.483 25 T N 2.841 117.399 114.554 0.007 0.000 2.665 25 T HA -0.063 4.286 4.350 -0.001 0.000 0.268 25 T C 2.085 176.798 174.700 0.021 0.000 1.035 25 T CA 2.043 64.169 62.100 0.043 0.000 1.151 25 T CB -0.887 68.064 68.868 0.139 0.000 0.862 25 T HN 0.828 nan 8.240 nan 0.000 0.438 26 G N 0.670 109.480 108.800 0.016 0.000 2.442 26 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.219 26 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.219 26 G C 1.394 176.285 174.900 -0.016 0.000 1.141 26 G CA 1.144 46.247 45.100 0.004 0.000 0.763 26 G HN 0.597 nan 8.290 nan 0.000 0.554 27 E N -0.046 120.133 120.200 -0.035 0.000 2.072 27 E HA -0.042 4.308 4.350 -0.001 0.000 0.190 27 E C 2.545 179.101 176.600 -0.073 0.000 0.982 27 E CA 0.419 56.787 56.400 -0.054 0.000 0.803 27 E CB -0.157 29.502 29.700 -0.069 0.000 0.755 27 E HN 0.502 nan 8.360 nan 0.000 0.453 28 I N 0.567 121.078 120.570 -0.098 0.000 2.163 28 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 28 I C 2.383 178.463 176.117 -0.062 0.000 1.085 28 I CA 0.849 62.075 61.300 -0.123 0.000 1.347 28 I CB -0.187 37.717 38.000 -0.160 0.000 1.044 28 I HN 0.087 nan 8.210 nan 0.000 0.408 29 V N 1.072 120.973 119.914 -0.022 0.000 2.255 29 V HA -0.280 3.840 4.120 -0.001 0.000 0.243 29 V C 3.011 179.104 176.094 -0.002 0.000 1.038 29 V CA 2.527 64.832 62.300 0.009 0.000 1.008 29 V CB -1.056 30.788 31.823 0.036 0.000 0.645 29 V HN 0.500 nan 8.190 nan 0.000 0.449 30 K N -0.315 120.079 120.400 -0.009 0.000 2.103 30 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 30 K C 1.963 178.553 176.600 -0.017 0.000 1.048 30 K CA 2.192 58.472 56.287 -0.011 0.000 0.930 30 K CB -0.883 31.608 32.500 -0.014 0.000 0.716 30 K HN 0.368 nan 8.250 nan 0.000 0.444 31 L N 1.073 122.280 121.223 -0.028 0.000 2.554 31 L HA 0.110 4.450 4.340 -0.001 0.000 0.226 31 L C 1.939 178.791 176.870 -0.029 0.000 1.137 31 L CA 1.683 56.504 54.840 -0.032 0.000 0.863 31 L CB 0.240 42.271 42.059 -0.047 0.000 0.985 31 L HN 0.499 nan 8.230 nan 0.000 0.451 32 S N -1.835 113.851 115.700 -0.023 0.000 2.578 32 S HA 0.375 4.845 4.470 -0.001 0.000 0.231 32 S C 0.770 175.368 174.600 -0.002 0.000 0.994 32 S CA 0.354 58.545 58.200 -0.015 0.000 0.956 32 S CB -0.122 63.068 63.200 -0.018 0.000 0.870 32 S HN 0.417 nan 8.310 nan 0.000 0.494 33 E N -0.605 119.595 120.200 -0.001 0.000 2.271 33 E HA -0.120 4.229 4.350 -0.001 0.000 0.223 33 E C 0.047 176.655 176.600 0.012 0.000 1.223 33 E CA 0.959 57.361 56.400 0.003 0.000 0.704 33 E CB -2.500 27.201 29.700 0.001 0.000 1.194 33 E HN 0.881 nan 8.360 nan 0.000 0.375 34 S N -1.516 114.195 115.700 0.019 0.000 2.880 34 S HA 0.905 5.374 4.470 -0.001 0.000 0.308 34 S C -0.537 174.085 174.600 0.036 0.000 1.195 34 S CA 0.514 58.735 58.200 0.035 0.000 0.866 34 S CB 1.707 64.941 63.200 0.057 0.000 1.254 34 S HN 1.845 nan 8.310 nan 0.000 0.571 35 S N 0.214 115.947 115.700 0.056 0.000 2.569 35 S HA 0.526 4.996 4.470 -0.001 0.000 0.280 35 S C 0.043 174.689 174.600 0.077 0.000 1.111 35 S CA -0.896 57.331 58.200 0.045 0.000 0.887 35 S CB 1.633 64.848 63.200 0.026 0.000 1.095 35 S HN 0.708 nan 8.310 nan 0.000 0.476 36 K N 1.075 121.500 120.400 0.042 0.000 2.152 36 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 36 K C 2.080 178.701 176.600 0.036 0.000 1.048 36 K CA 1.575 57.889 56.287 0.043 0.000 0.933 36 K CB -0.650 31.811 32.500 -0.064 0.000 0.721 36 K HN 0.799 nan 8.250 nan 0.000 0.447 37 G N 1.324 110.127 108.800 0.004 0.000 2.402 37 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.216 37 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.216 37 G C 1.372 176.402 174.900 0.216 0.000 1.162 37 G CA 0.512 45.647 45.100 0.058 0.000 0.777 37 G HN 0.246 nan 8.290 nan 0.000 0.539 38 N N 0.443 119.259 118.700 0.192 0.000 2.142 38 N HA -0.034 4.706 4.740 -0.001 0.000 0.186 38 N C 2.284 178.060 175.510 0.443 0.000 1.023 38 N CA 1.008 54.219 53.050 0.268 0.000 0.852 38 N CB -0.103 38.491 38.487 0.178 0.000 0.998 38 N HN 0.368 nan 8.380 nan 0.000 0.424 39 L N 0.053 121.526 121.223 0.416 0.000 2.017 39 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 39 L C 2.080 179.315 176.870 0.609 0.000 1.073 39 L CA 1.360 56.528 54.840 0.547 0.000 0.745 39 L CB -0.478 41.825 42.059 0.406 0.000 0.894 39 L HN 0.098 nan 8.230 nan 0.000 0.432 40 Y N -1.061 119.409 120.300 0.283 0.000 2.128 40 Y HA -0.335 4.215 4.550 -0.001 0.000 0.284 40 Y C 2.492 178.506 175.900 0.190 0.000 1.154 40 Y CA 1.896 60.129 58.100 0.221 0.000 1.149 40 Y CB -1.106 37.451 38.460 0.161 0.000 0.976 40 Y HN 0.285 nan 8.280 nan 0.000 0.505 41 Y N -0.064 120.377 120.300 0.235 0.000 2.114 41 Y HA -0.356 4.194 4.550 -0.001 0.000 0.282 41 Y C 2.681 178.507 175.900 -0.123 0.000 1.165 41 Y CA 2.355 60.477 58.100 0.036 0.000 1.148 41 Y CB -0.506 37.947 38.460 -0.011 0.000 0.972 41 Y HN 0.215 nan 8.280 nan 0.000 0.504 42 H N -2.334 116.744 119.070 0.013 0.000 2.384 42 H HA 0.005 4.561 4.556 -0.001 0.000 0.300 42 H C 1.138 176.124 175.328 -0.569 0.000 1.057 42 H CA 1.712 57.500 56.048 -0.432 0.000 1.370 42 H CB -0.170 29.102 29.762 -0.816 0.000 1.417 42 H HN 0.378 nan 8.280 nan 0.000 0.527 43 F N 0.004 120.055 119.950 0.168 0.000 2.682 43 F HA 0.197 4.724 4.527 -0.001 0.000 0.308 43 F C 1.202 176.998 175.800 -0.006 0.000 1.093 43 F CA -0.228 57.822 58.000 0.084 0.000 1.244 43 F CB 0.598 39.663 39.000 0.109 0.000 1.052 43 F HN -0.106 nan 8.300 nan 0.000 0.573 44 K N -0.642 119.800 120.400 0.070 0.000 10.883 44 K HA -0.292 4.028 4.320 -0.001 0.000 0.526 44 K C 0.768 177.159 176.600 -0.349 0.000 0.382 44 K CA 2.085 58.321 56.287 -0.084 0.000 1.943 44 K CB -1.341 31.132 32.500 -0.044 0.000 0.766 44 K HN 0.302 nan 8.250 nan 0.000 1.214 45 T N -0.902 113.545 114.554 -0.180 0.000 2.903 45 T HA 0.409 4.759 4.350 -0.001 0.000 0.299 45 T C 0.408 175.114 174.700 0.011 0.000 1.093 45 T CA -0.165 61.804 62.100 -0.219 0.000 1.002 45 T CB 1.948 70.757 68.868 -0.097 0.000 1.127 45 T HN 0.360 nan 8.240 nan 0.000 0.488 46 K N 1.297 121.738 120.400 0.068 0.000 2.113 46 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 46 K C 1.715 178.487 176.600 0.286 0.000 1.047 46 K CA 2.664 59.065 56.287 0.190 0.000 0.928 46 K CB -0.130 32.486 32.500 0.193 0.000 0.716 46 K HN 0.731 nan 8.250 nan 0.000 0.446 47 E N 0.523 120.886 120.200 0.273 0.000 2.110 47 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 47 E C 1.690 178.384 176.600 0.157 0.000 0.988 47 E CA 1.924 58.484 56.400 0.266 0.000 0.804 47 E CB -0.454 29.256 29.700 0.017 0.000 0.745 47 E HN 0.402 nan 8.360 nan 0.000 0.458 48 N N -0.471 118.302 118.700 0.122 0.000 2.333 48 N HA -0.073 4.666 4.740 -0.001 0.000 0.178 48 N C 1.579 177.162 175.510 0.123 0.000 1.018 48 N CA 0.839 53.950 53.050 0.102 0.000 0.882 48 N CB -0.182 38.363 38.487 0.098 0.000 0.984 48 N HN 0.263 nan 8.380 nan 0.000 0.434 49 L N 0.098 121.411 121.223 0.149 0.000 1.990 49 L HA -0.086 4.253 4.340 -0.001 0.000 0.213 49 L C 1.930 178.826 176.870 0.043 0.000 1.072 49 L CA 1.781 56.651 54.840 0.050 0.000 0.755 49 L CB -1.459 40.563 42.059 -0.062 0.000 0.889 49 L HN 0.274 nan 8.230 nan 0.000 0.432 50 F N -0.653 119.235 119.950 -0.103 0.000 2.161 50 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 50 F C 2.102 177.648 175.800 -0.423 0.000 1.089 50 F CA 1.642 59.431 58.000 -0.352 0.000 1.282 50 F CB -0.100 38.465 39.000 -0.726 0.000 1.010 50 F HN 0.124 nan 8.300 nan 0.000 0.485 51 L N -0.136 120.917 121.223 -0.283 0.000 2.093 51 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 51 L C 2.405 179.172 176.870 -0.171 0.000 1.085 51 L CA 1.690 56.381 54.840 -0.248 0.000 0.755 51 L CB -0.707 41.310 42.059 -0.069 0.000 0.904 51 L HN 0.162 nan 8.230 nan 0.000 0.435 52 E N 0.273 120.431 120.200 -0.071 0.000 2.106 52 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 52 E C 2.250 178.816 176.600 -0.057 0.000 0.984 52 E CA 0.840 57.242 56.400 0.003 0.000 0.806 52 E CB 0.210 30.005 29.700 0.158 0.000 0.750 52 E HN 0.315 nan 8.360 nan 0.000 0.458 53 I N 0.670 121.152 120.570 -0.147 0.000 2.286 53 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 53 I C 2.191 178.166 176.117 -0.236 0.000 1.115 53 I CA 0.852 62.050 61.300 -0.171 0.000 1.392 53 I CB -0.837 37.042 38.000 -0.202 0.000 1.065 53 I HN 0.230 nan 8.210 nan 0.000 0.418 54 L N 0.933 121.918 121.223 -0.396 0.000 2.027 54 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 54 L C 2.278 179.072 176.870 -0.127 0.000 1.074 54 L CA 1.607 56.256 54.840 -0.318 0.000 0.745 54 L CB -1.081 40.731 42.059 -0.411 0.000 0.898 54 L HN 0.237 nan 8.230 nan 0.000 0.433 55 N N -0.312 118.327 118.700 -0.102 0.000 2.069 55 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 55 N C 1.908 177.404 175.510 -0.024 0.000 1.031 55 N CA 1.314 54.337 53.050 -0.044 0.000 0.852 55 N CB -0.250 38.221 38.487 -0.026 0.000 1.018 55 N HN 0.208 nan 8.380 nan 0.000 0.423 56 I N 1.733 122.293 120.570 -0.016 0.000 2.194 56 I HA -0.221 3.949 4.170 -0.001 0.000 0.246 56 I C 1.997 178.125 176.117 0.019 0.000 1.093 56 I CA 1.372 62.677 61.300 0.008 0.000 1.355 56 I CB -0.598 37.421 38.000 0.032 0.000 1.046 56 I HN 0.230 nan 8.210 nan 0.000 0.413 57 E N 0.641 120.866 120.200 0.041 0.000 2.076 57 E HA -0.151 4.199 4.350 -0.001 0.000 0.190 57 E C 2.271 178.940 176.600 0.115 0.000 0.979 57 E CA 1.396 57.875 56.400 0.131 0.000 0.807 57 E CB -0.159 29.628 29.700 0.145 0.000 0.761 57 E HN 0.632 nan 8.360 nan 0.000 0.454 58 E N 1.282 121.516 120.200 0.056 0.000 2.110 58 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 58 E C 1.919 178.535 176.600 0.027 0.000 0.988 58 E CA 1.509 57.917 56.400 0.013 0.000 0.804 58 E CB -0.764 28.904 29.700 -0.053 0.000 0.745 58 E HN 0.152 nan 8.360 nan 0.000 0.458 59 S N -0.261 115.433 115.700 -0.011 0.000 2.357 59 S HA -0.139 4.330 4.470 -0.001 0.000 0.221 59 S C 2.168 176.711 174.600 -0.095 0.000 1.031 59 S CA 1.573 59.749 58.200 -0.040 0.000 0.982 59 S CB -0.176 63.002 63.200 -0.037 0.000 0.853 59 S HN 0.544 nan 8.310 nan 0.000 0.458 60 K N 0.026 120.321 120.400 -0.175 0.000 2.283 60 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 60 K C 1.897 178.190 176.600 -0.512 0.000 1.048 60 K CA 1.010 57.034 56.287 -0.439 0.000 0.948 60 K CB -0.185 31.879 32.500 -0.727 0.000 0.742 60 K HN 0.660 nan 8.250 nan 0.000 0.458 61 W N 1.789 122.862 121.300 -0.379 0.000 2.480 61 W HA -0.131 4.529 4.660 -0.000 0.000 0.299 61 W C 1.448 177.978 176.519 0.018 0.000 1.187 61 W CA 0.834 58.110 57.345 -0.115 0.000 1.347 61 W CB 0.009 29.487 29.460 0.030 0.000 1.121 61 W HN 0.065 nan 8.180 nan 0.000 0.533 62 Q N 0.675 120.353 119.800 -0.204 0.000 2.112 62 Q HA -0.249 4.091 4.340 -0.001 0.000 0.206 62 Q C 2.538 178.430 176.000 -0.180 0.000 0.987 62 Q CA 2.979 58.656 55.803 -0.209 0.000 0.858 62 Q CB -0.597 28.107 28.738 -0.057 0.000 0.905 62 Q HN 0.526 nan 8.270 nan 0.000 0.420 63 E N 1.335 121.439 120.200 -0.161 0.000 2.017 63 E HA -0.288 4.062 4.350 -0.001 0.000 0.193 63 E C 1.645 178.152 176.600 -0.155 0.000 0.997 63 E CA 1.561 57.876 56.400 -0.143 0.000 0.804 63 E CB -0.895 28.729 29.700 -0.127 0.000 0.757 63 E HN 0.513 nan 8.360 nan 0.000 0.448 64 Q N -1.271 118.436 119.800 -0.154 0.000 2.152 64 Q HA -0.183 4.156 4.340 -0.001 0.000 0.206 64 Q C 2.157 178.074 176.000 -0.138 0.000 0.985 64 Q CA 2.034 57.788 55.803 -0.082 0.000 0.863 64 Q CB -0.303 28.484 28.738 0.082 0.000 0.904 64 Q HN 0.863 nan 8.270 nan 0.000 0.422 65 W N 0.789 121.756 121.300 -0.555 0.000 2.443 65 W HA -0.189 4.470 4.660 -0.000 0.000 0.296 65 W C 2.150 178.508 176.519 -0.268 0.000 1.202 65 W CA 1.705 58.730 57.345 -0.533 0.000 1.312 65 W CB -0.048 28.945 29.460 -0.778 0.000 1.120 65 W HN 0.126 nan 8.180 nan 0.000 0.536 66 K N 1.440 121.591 120.400 -0.416 0.000 2.074 66 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 66 K C 1.789 178.157 176.600 -0.387 0.000 1.048 66 K CA 2.169 58.192 56.287 -0.440 0.000 0.926 66 K CB -1.059 31.300 32.500 -0.234 0.000 0.713 66 K HN 0.347 nan 8.250 nan 0.000 0.444 67 K N -0.259 119.982 120.400 -0.265 0.000 2.217 67 K HA -0.036 4.284 4.320 -0.001 0.000 0.202 67 K C 2.077 178.559 176.600 -0.197 0.000 1.051 67 K CA 1.366 57.540 56.287 -0.188 0.000 0.952 67 K CB 0.205 32.639 32.500 -0.111 0.000 0.736 67 K HN 0.600 nan 8.250 nan 0.000 0.453 68 E N 0.062 120.122 120.200 -0.234 0.000 2.415 68 E HA -0.103 4.246 4.350 -0.001 0.000 0.197 68 E C 1.770 178.190 176.600 -0.299 0.000 1.007 68 E CA 0.140 56.442 56.400 -0.163 0.000 0.890 68 E CB 0.419 30.118 29.700 -0.002 0.000 0.891 68 E HN 0.368 nan 8.360 nan 0.000 0.496 69 Q N 1.404 120.780 119.800 -0.708 0.000 2.172 69 Q HA -0.130 4.210 4.340 -0.001 0.000 0.200 69 Q C 2.321 178.079 176.000 -0.403 0.000 0.964 69 Q CA 1.197 56.446 55.803 -0.923 0.000 0.855 69 Q CB -0.789 26.937 28.738 -1.686 0.000 0.918 69 Q HN 0.402 nan 8.270 nan 0.000 0.444 70 I N -0.712 119.668 120.570 -0.316 0.000 2.315 70 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 70 I C 1.615 177.664 176.117 -0.113 0.000 1.125 70 I CA 1.598 62.788 61.300 -0.183 0.000 1.392 70 I CB -0.554 37.355 38.000 -0.152 0.000 1.065 70 I HN 0.078 nan 8.210 nan 0.000 0.424 71 K N 1.711 122.052 120.400 -0.098 0.000 2.442 71 K HA 0.094 4.413 4.320 -0.001 0.000 0.198 71 K C 0.738 177.330 176.600 -0.012 0.000 1.044 71 K CA 0.771 57.032 56.287 -0.042 0.000 0.948 71 K CB -0.122 32.365 32.500 -0.021 0.000 0.762 71 K HN 0.545 nan 8.250 nan 0.000 0.472 72 A N 0.724 123.538 122.820 -0.011 0.000 2.288 72 A HA 0.469 4.788 4.320 -0.001 0.000 0.320 72 A C 0.795 178.385 177.584 0.010 0.000 1.217 72 A CA -0.430 51.627 52.037 0.035 0.000 0.840 72 A CB 1.171 20.240 19.000 0.115 0.000 1.179 72 A HN 0.155 nan 8.150 nan 0.000 0.504 73 K N 1.373 121.780 120.400 0.012 0.000 1.992 73 K HA 0.159 4.478 4.320 -0.001 0.000 0.210 73 K C 1.247 177.847 176.600 0.001 0.000 1.036 73 K CA 1.853 58.136 56.287 -0.005 0.000 0.946 73 K CB -1.451 31.043 32.500 -0.009 0.000 0.742 73 K HN 1.246 nan 8.250 nan 0.000 0.442 74 T N -1.041 113.520 114.554 0.012 0.000 2.860 74 T HA 0.116 4.466 4.350 -0.001 0.000 0.299 74 T C 0.752 175.481 174.700 0.048 0.000 1.045 74 T CA -0.192 61.908 62.100 0.001 0.000 1.071 74 T CB 0.899 69.764 68.868 -0.004 0.000 0.985 74 T HN 0.344 nan 8.240 nan 0.000 0.537 75 N N 0.405 119.108 118.700 0.005 0.000 2.331 75 N HA -0.096 4.643 4.740 -0.001 0.000 0.180 75 N C 2.001 177.683 175.510 0.287 0.000 1.019 75 N CA 0.480 53.590 53.050 0.101 0.000 0.881 75 N CB -0.270 38.226 38.487 0.014 0.000 0.972 75 N HN 0.621 nan 8.380 nan 0.000 0.435 76 R N 1.730 122.383 120.500 0.255 0.000 2.091 76 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 76 R C 1.486 178.092 176.300 0.511 0.000 1.136 76 R CA 1.460 57.849 56.100 0.481 0.000 0.959 76 R CB 0.030 30.553 30.300 0.371 0.000 0.856 76 R HN 0.304 nan 8.270 nan 0.000 0.437 77 E N 0.109 120.508 120.200 0.330 0.000 2.072 77 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 77 E C 2.058 178.872 176.600 0.356 0.000 0.985 77 E CA 1.345 57.921 56.400 0.293 0.000 0.801 77 E CB 0.068 29.858 29.700 0.150 0.000 0.750 77 E HN 0.349 nan 8.360 nan 0.000 0.452 78 K N 0.171 120.777 120.400 0.343 0.000 2.097 78 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 78 K C 1.932 178.791 176.600 0.432 0.000 1.049 78 K CA 1.146 57.702 56.287 0.448 0.000 0.933 78 K CB -0.221 32.508 32.500 0.383 0.000 0.717 78 K HN 0.056 nan 8.250 nan 0.000 0.442 79 F N 0.895 120.962 119.950 0.196 0.000 2.014 79 F HA -0.272 4.254 4.527 -0.001 0.000 0.295 79 F C 1.983 177.876 175.800 0.155 0.000 1.145 79 F CA 1.419 59.452 58.000 0.056 0.000 1.178 79 F CB -0.746 38.261 39.000 0.012 0.000 0.972 79 F HN -0.051 nan 8.300 nan 0.000 0.476 80 Y N 0.134 120.560 120.300 0.209 0.000 2.062 80 Y HA -0.363 4.186 4.550 -0.001 0.000 0.273 80 Y C 2.429 178.353 175.900 0.040 0.000 1.206 80 Y CA 2.325 60.489 58.100 0.106 0.000 1.125 80 Y CB -1.164 37.407 38.460 0.185 0.000 0.951 80 Y HN 0.266 nan 8.280 nan 0.000 0.501 81 L N -1.109 120.298 121.223 0.307 0.000 1.976 81 L HA -0.232 4.108 4.340 -0.001 0.000 0.209 81 L C 2.251 179.194 176.870 0.122 0.000 1.071 81 L CA 1.901 56.889 54.840 0.247 0.000 0.746 81 L CB -1.244 41.026 42.059 0.352 0.000 0.890 81 L HN 0.350 nan 8.230 nan 0.000 0.432 82 Y N 0.800 121.001 120.300 -0.166 0.000 2.069 82 Y HA -0.398 4.152 4.550 -0.001 0.000 0.278 82 Y C 2.447 178.161 175.900 -0.310 0.000 1.175 82 Y CA 2.379 60.125 58.100 -0.590 0.000 1.134 82 Y CB -0.426 37.362 38.460 -1.120 0.000 0.965 82 Y HN 0.409 nan 8.280 nan 0.000 0.498 83 N N 0.581 119.212 118.700 -0.117 0.000 2.094 83 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 83 N C 1.690 177.095 175.510 -0.175 0.000 1.023 83 N CA 1.927 54.888 53.050 -0.148 0.000 0.857 83 N CB -0.466 37.899 38.487 -0.203 0.000 1.013 83 N HN 0.622 nan 8.380 nan 0.000 0.426 84 E N 0.605 120.755 120.200 -0.083 0.000 2.047 84 E HA -0.038 4.312 4.350 -0.001 0.000 0.191 84 E C 2.040 178.587 176.600 -0.088 0.000 0.987 84 E CA 0.568 56.941 56.400 -0.046 0.000 0.799 84 E CB -0.120 29.607 29.700 0.044 0.000 0.752 84 E HN 0.309 nan 8.360 nan 0.000 0.449 85 L N 1.026 122.213 121.223 -0.059 0.000 2.265 85 L HA -0.136 4.203 4.340 -0.001 0.000 0.215 85 L C 2.409 179.202 176.870 -0.128 0.000 1.117 85 L CA 0.483 55.333 54.840 0.017 0.000 0.782 85 L CB -0.369 41.806 42.059 0.192 0.000 0.914 85 L HN 0.063 nan 8.230 nan 0.000 0.441 86 S N 0.593 116.041 115.700 -0.420 0.000 2.356 86 S HA -0.153 4.317 4.470 -0.001 0.000 0.223 86 S C 1.993 176.177 174.600 -0.692 0.000 1.032 86 S CA 1.230 58.885 58.200 -0.908 0.000 1.005 86 S CB -0.351 62.102 63.200 -1.246 0.000 0.867 86 S HN 0.326 nan 8.310 nan 0.000 0.449 87 L N 1.262 122.224 121.223 -0.434 0.000 2.131 87 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 87 L C 2.767 179.524 176.870 -0.188 0.000 1.092 87 L CA 1.563 56.234 54.840 -0.281 0.000 0.759 87 L CB -0.854 41.099 42.059 -0.176 0.000 0.903 87 L HN 0.514 nan 8.230 nan 0.000 0.435 88 T N -6.130 108.338 114.554 -0.143 0.000 3.014 88 T HA 0.011 4.360 4.350 -0.001 0.000 0.250 88 T C 1.007 175.675 174.700 -0.053 0.000 1.060 88 T CA 0.117 62.175 62.100 -0.070 0.000 1.040 88 T CB -0.134 68.721 68.868 -0.022 0.000 0.971 88 T HN 0.119 nan 8.240 nan 0.000 0.497 89 T N 2.270 116.783 114.554 -0.067 0.000 2.860 89 T HA 0.121 4.471 4.350 -0.001 0.000 0.299 89 T C 1.140 175.782 174.700 -0.096 0.000 1.045 89 T CA -0.362 61.741 62.100 0.005 0.000 1.071 89 T CB 0.933 69.854 68.868 0.088 0.000 0.985 89 T HN 0.488 nan 8.240 nan 0.000 0.537 90 Q N 1.940 121.631 119.800 -0.181 0.000 2.282 90 Q HA 0.076 4.415 4.340 -0.001 0.000 0.206 90 Q C -0.778 174.992 176.000 -0.384 0.000 0.878 90 Q CA 0.135 55.741 55.803 -0.329 0.000 0.944 90 Q CB 0.076 28.558 28.738 -0.428 0.000 1.100 90 Q HN 0.762 nan 8.270 nan 0.000 0.509 91 Y N -0.174 120.153 120.300 0.045 0.000 2.360 91 Y HA 0.263 4.813 4.550 -0.000 0.000 0.337 91 Y C 0.418 176.318 175.900 0.001 0.000 1.039 91 Y CA -0.677 57.468 58.100 0.076 0.000 1.109 91 Y CB 0.966 39.574 38.460 0.246 0.000 1.201 91 Y HN 0.130 nan 8.280 nan 0.000 0.458 92 Y N 0.826 121.113 120.300 -0.021 0.000 2.734 92 Y HA -0.586 3.964 4.550 -0.000 0.000 0.481 92 Y C 1.136 176.841 175.900 -0.325 0.000 1.145 92 Y CA 2.057 60.016 58.100 -0.234 0.000 2.851 92 Y CB -1.589 36.634 38.460 -0.395 0.000 1.011 92 Y HN 0.643 nan 8.280 nan 0.000 0.572 93 Y N 0.925 120.973 120.300 -0.420 0.000 2.333 93 Y HA -0.100 4.450 4.550 -0.001 0.000 0.290 93 Y C -0.654 174.994 175.900 -0.422 0.000 1.144 93 Y CA 1.617 59.417 58.100 -0.499 0.000 1.228 93 Y CB -1.524 36.696 38.460 -0.401 0.000 0.985 93 Y HN 0.318 nan 8.280 nan 0.000 0.542 94 P HA -0.089 nan 4.420 nan 0.000 0.229 94 P C 1.011 178.192 177.300 -0.198 0.000 1.160 94 P CA 1.296 64.262 63.100 -0.224 0.000 0.777 94 P CB 0.052 31.647 31.700 -0.175 0.000 0.814 95 L N -0.972 120.113 121.223 -0.229 0.000 2.591 95 L HA 0.025 4.364 4.340 -0.001 0.000 0.228 95 L C 2.183 178.944 176.870 -0.181 0.000 1.133 95 L CA 0.235 54.984 54.840 -0.152 0.000 0.880 95 L CB -0.496 41.467 42.059 -0.160 0.000 1.033 95 L HN -0.085 nan 8.230 nan 0.000 0.450 96 Q N 0.315 119.931 119.800 -0.306 0.000 2.112 96 Q HA -0.216 4.123 4.340 -0.001 0.000 0.206 96 Q C 1.770 177.682 176.000 -0.147 0.000 0.987 96 Q CA 1.401 57.028 55.803 -0.294 0.000 0.858 96 Q CB -0.425 28.103 28.738 -0.351 0.000 0.905 96 Q HN 0.562 nan 8.270 nan 0.000 0.420 97 N N 0.544 119.176 118.700 -0.114 0.000 2.061 97 N HA -0.165 4.574 4.740 -0.001 0.000 0.193 97 N C 1.710 177.237 175.510 0.029 0.000 1.030 97 N CA 1.635 54.665 53.050 -0.034 0.000 0.856 97 N CB -0.206 38.274 38.487 -0.013 0.000 1.023 97 N HN 0.280 nan 8.380 nan 0.000 0.424 98 A N 1.278 124.135 122.820 0.061 0.000 1.898 98 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 98 A C 2.357 179.992 177.584 0.086 0.000 1.181 98 A CA 0.876 52.969 52.037 0.094 0.000 0.620 98 A CB -0.613 18.518 19.000 0.219 0.000 0.819 98 A HN 0.208 nan 8.150 nan 0.000 0.442 99 I N -0.388 120.278 120.570 0.160 0.000 2.286 99 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 99 I C 2.281 178.495 176.117 0.160 0.000 1.115 99 I CA 1.091 62.510 61.300 0.198 0.000 1.392 99 I CB -0.298 37.715 38.000 0.022 0.000 1.065 99 I HN 0.319 nan 8.210 nan 0.000 0.418 100 I N 0.612 121.225 120.570 0.072 0.000 2.113 100 I HA -0.305 3.864 4.170 -0.001 0.000 0.238 100 I C 2.550 178.746 176.117 0.131 0.000 1.070 100 I CA 1.644 62.993 61.300 0.081 0.000 1.332 100 I CB -0.432 37.595 38.000 0.044 0.000 1.044 100 I HN 0.220 nan 8.210 nan 0.000 0.402 101 E N 0.305 120.566 120.200 0.101 0.000 2.070 101 E HA -0.297 4.053 4.350 -0.001 0.000 0.197 101 E C 2.138 178.787 176.600 0.082 0.000 1.004 101 E CA 1.830 58.295 56.400 0.109 0.000 0.805 101 E CB -0.313 29.468 29.700 0.136 0.000 0.744 101 E HN 0.443 nan 8.360 nan 0.000 0.451 102 F N 0.268 120.068 119.950 -0.249 0.000 2.161 102 F HA -0.274 4.252 4.527 -0.001 0.000 0.300 102 F C 2.250 178.007 175.800 -0.072 0.000 1.089 102 F CA 1.476 59.155 58.000 -0.534 0.000 1.282 102 F CB -0.178 38.185 39.000 -1.061 0.000 1.010 102 F HN 0.024 nan 8.300 nan 0.000 0.485 103 Y N 1.064 121.371 120.300 0.012 0.000 2.163 103 Y HA -0.210 4.339 4.550 -0.001 0.000 0.288 103 Y C 2.866 178.821 175.900 0.090 0.000 1.136 103 Y CA 2.260 60.383 58.100 0.038 0.000 1.147 103 Y CB -0.842 37.666 38.460 0.081 0.000 0.987 103 Y HN 0.161 nan 8.280 nan 0.000 0.509 104 T N -2.184 112.512 114.554 0.238 0.000 2.977 104 T HA -0.199 4.151 4.350 -0.001 0.000 0.271 104 T C 1.579 176.363 174.700 0.139 0.000 1.105 104 T CA 1.548 63.796 62.100 0.247 0.000 1.116 104 T CB -0.359 68.611 68.868 0.169 0.000 0.878 104 T HN 0.607 nan 8.240 nan 0.000 0.509 105 E N -0.515 119.665 120.200 -0.034 0.000 2.250 105 E HA 0.050 4.399 4.350 -0.001 0.000 0.192 105 E C 0.602 176.891 176.600 -0.517 0.000 0.986 105 E CA 0.326 56.589 56.400 -0.229 0.000 0.849 105 E CB 0.192 29.795 29.700 -0.161 0.000 0.797 105 E HN 0.769 nan 8.360 nan 0.000 0.482 106 Y N -1.297 118.718 120.300 -0.474 0.000 2.588 106 Y HA 0.078 4.628 4.550 -0.001 0.000 0.247 106 Y C 0.992 176.610 175.900 -0.470 0.000 1.157 106 Y CA -0.505 57.291 58.100 -0.506 0.000 1.215 106 Y CB 0.305 38.349 38.460 -0.692 0.000 1.245 106 Y HN 0.185 nan 8.280 nan 0.000 0.534 107 Y N -0.405 119.599 120.300 -0.494 0.000 2.242 107 Y HA -0.040 4.509 4.550 -0.001 0.000 0.291 107 Y C 2.045 177.785 175.900 -0.266 0.000 1.137 107 Y CA 1.236 58.993 58.100 -0.572 0.000 1.181 107 Y CB -0.975 36.982 38.460 -0.839 0.000 0.989 107 Y HN -0.091 nan 8.280 nan 0.000 0.527 108 K N 1.309 121.160 120.400 -0.914 0.000 2.032 108 K HA -0.099 4.221 4.320 -0.001 0.000 0.209 108 K C 1.469 177.889 176.600 -0.300 0.000 1.048 108 K CA 1.628 57.542 56.287 -0.621 0.000 0.927 108 K CB -1.906 30.203 32.500 -0.652 0.000 0.712 108 K HN 0.643 nan 8.250 nan 0.000 0.441 109 T N -0.174 114.223 114.554 -0.261 0.000 2.775 109 T HA 0.117 4.466 4.350 -0.001 0.000 0.281 109 T C 0.871 175.528 174.700 -0.071 0.000 0.908 109 T CA 0.034 62.055 62.100 -0.133 0.000 1.123 109 T CB 0.453 69.270 68.868 -0.085 0.000 0.879 109 T HN 0.382 nan 8.240 nan 0.000 0.547 110 N N 3.660 122.329 118.700 -0.050 0.000 2.205 110 N HA -0.172 4.567 4.740 -0.001 0.000 0.186 110 N C 2.008 177.522 175.510 0.006 0.000 1.015 110 N CA 1.726 54.766 53.050 -0.017 0.000 0.862 110 N CB -0.480 38.001 38.487 -0.009 0.000 0.986 110 N HN 0.704 nan 8.380 nan 0.000 0.429 111 S N -0.280 115.426 115.700 0.010 0.000 2.369 111 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 111 S C 1.813 176.436 174.600 0.038 0.000 1.043 111 S CA 1.485 59.700 58.200 0.025 0.000 1.074 111 S CB -0.346 62.871 63.200 0.029 0.000 0.962 111 S HN 0.330 nan 8.310 nan 0.000 0.433 112 I N 2.000 122.595 120.570 0.042 0.000 2.286 112 I HA -0.051 4.119 4.170 -0.001 0.000 0.245 112 I C 2.362 178.520 176.117 0.069 0.000 1.104 112 I CA 1.363 62.697 61.300 0.057 0.000 1.397 112 I CB -2.237 35.777 38.000 0.024 0.000 1.072 112 I HN 0.416 nan 8.210 nan 0.000 0.417 113 N N 1.369 120.089 118.700 0.033 0.000 2.137 113 N HA -0.249 4.491 4.740 -0.001 0.000 0.190 113 N C 1.902 177.471 175.510 0.098 0.000 1.017 113 N CA 2.248 55.334 53.050 0.060 0.000 0.859 113 N CB 0.003 38.508 38.487 0.029 0.000 1.002 113 N HN 0.480 nan 8.380 nan 0.000 0.428 114 E N 0.090 120.332 120.200 0.070 0.000 2.051 114 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 114 E C 2.190 178.834 176.600 0.072 0.000 0.991 114 E CA 2.072 58.511 56.400 0.065 0.000 0.799 114 E CB -1.475 28.252 29.700 0.045 0.000 0.748 114 E HN 0.722 nan 8.360 nan 0.000 0.449 115 K N 0.393 120.838 120.400 0.075 0.000 2.147 115 K HA 0.083 4.402 4.320 -0.001 0.000 0.205 115 K C 2.286 178.946 176.600 0.099 0.000 1.049 115 K CA 1.675 58.007 56.287 0.075 0.000 0.936 115 K CB -0.525 32.019 32.500 0.074 0.000 0.722 115 K HN 0.466 nan 8.250 nan 0.000 0.446 116 M N 1.028 120.716 119.600 0.147 0.000 2.156 116 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 116 M C 1.665 178.063 176.300 0.164 0.000 1.067 116 M CA 1.169 56.590 55.300 0.201 0.000 1.131 116 M CB -0.695 32.104 32.600 0.332 0.000 1.368 116 M HN 0.373 nan 8.290 nan 0.000 0.416 117 N N 1.467 120.257 118.700 0.150 0.000 2.120 117 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 117 N C 1.997 177.549 175.510 0.070 0.000 1.024 117 N CA 2.173 55.288 53.050 0.109 0.000 0.852 117 N CB -0.681 37.864 38.487 0.097 0.000 1.003 117 N HN 0.417 nan 8.380 nan 0.000 0.424 118 K N 1.676 122.113 120.400 0.062 0.000 2.059 118 K HA -0.108 4.211 4.320 -0.001 0.000 0.212 118 K C 2.312 178.931 176.600 0.031 0.000 1.050 118 K CA 1.503 57.814 56.287 0.040 0.000 0.927 118 K CB -1.203 31.319 32.500 0.036 0.000 0.714 118 K HN 0.226 nan 8.250 nan 0.000 0.447 119 L N -0.152 121.095 121.223 0.040 0.000 2.095 119 L HA -0.019 4.321 4.340 -0.001 0.000 0.204 119 L C 3.345 180.223 176.870 0.014 0.000 1.080 119 L CA 1.350 56.202 54.840 0.020 0.000 0.759 119 L CB -0.735 41.341 42.059 0.029 0.000 0.914 119 L HN 0.615 nan 8.230 nan 0.000 0.439 120 E N 0.667 120.894 120.200 0.044 0.000 2.160 120 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 120 E C 1.822 178.438 176.600 0.027 0.000 0.991 120 E CA 1.683 58.104 56.400 0.035 0.000 0.810 120 E CB -0.732 28.989 29.700 0.035 0.000 0.742 120 E HN 0.503 nan 8.360 nan 0.000 0.466 121 N N -0.209 118.507 118.700 0.028 0.000 2.207 121 N HA -0.093 4.646 4.740 -0.001 0.000 0.182 121 N C 2.343 177.868 175.510 0.025 0.000 1.020 121 N CA 2.051 55.115 53.050 0.024 0.000 0.858 121 N CB -0.204 38.290 38.487 0.013 0.000 0.991 121 N HN 0.589 nan 8.380 nan 0.000 0.427 122 K N 0.851 121.260 120.400 0.015 0.000 2.032 122 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 122 K C 2.492 179.106 176.600 0.023 0.000 1.048 122 K CA 1.903 58.199 56.287 0.014 0.000 0.927 122 K CB -2.109 30.391 32.500 -0.000 0.000 0.712 122 K HN 0.464 nan 8.250 nan 0.000 0.441 123 Y N 0.385 120.674 120.300 -0.020 0.000 2.181 123 Y HA 0.158 4.707 4.550 -0.001 0.000 0.288 123 Y C 2.566 178.534 175.900 0.113 0.000 1.146 123 Y CA 1.716 59.793 58.100 -0.039 0.000 1.164 123 Y CB -0.523 37.770 38.460 -0.278 0.000 0.982 123 Y HN 0.272 nan 8.280 nan 0.000 0.515 124 I N 0.189 120.826 120.570 0.112 0.000 3.111 124 I HA -0.133 4.037 4.170 -0.001 0.000 0.272 124 I C 1.977 178.232 176.117 0.229 0.000 1.268 124 I CA 1.436 62.847 61.300 0.186 0.000 1.467 124 I CB -0.273 37.793 38.000 0.110 0.000 1.087 124 I HN 0.465 nan 8.210 nan 0.000 0.467 125 D N 1.510 122.004 120.400 0.155 0.000 2.144 125 D HA -0.165 4.475 4.640 -0.001 0.000 0.200 125 D C 2.275 178.688 176.300 0.188 0.000 0.978 125 D CA 1.420 55.518 54.000 0.164 0.000 0.833 125 D CB 0.158 41.011 40.800 0.089 0.000 0.961 125 D HN 0.252 nan 8.370 nan 0.000 0.470 126 A N -0.575 122.301 122.820 0.094 0.000 1.927 126 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 126 A C 2.127 179.600 177.584 -0.186 0.000 1.185 126 A CA 1.712 53.705 52.037 -0.072 0.000 0.639 126 A CB -1.313 17.471 19.000 -0.361 0.000 0.820 126 A HN 0.471 nan 8.150 nan 0.000 0.451 127 Y N -1.699 118.542 120.300 -0.099 0.000 2.263 127 Y HA -0.137 4.413 4.550 -0.001 0.000 0.292 127 Y C 2.447 178.516 175.900 0.281 0.000 1.130 127 Y CA 1.659 59.784 58.100 0.042 0.000 1.179 127 Y CB -0.645 37.948 38.460 0.222 0.000 0.998 127 Y HN 0.614 nan 8.280 nan 0.000 0.532 128 H N -0.323 118.965 119.070 0.364 0.000 2.319 128 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 128 H C 2.103 177.588 175.328 0.262 0.000 1.092 128 H CA 2.300 58.538 56.048 0.317 0.000 1.302 128 H CB -0.317 29.566 29.762 0.201 0.000 1.373 128 H HN 0.064 nan 8.280 nan 0.000 0.497 129 V N 0.669 120.766 119.914 0.304 0.000 2.233 129 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 129 V C 2.586 178.772 176.094 0.152 0.000 1.050 129 V CA 2.170 64.594 62.300 0.207 0.000 1.010 129 V CB -0.702 31.226 31.823 0.175 0.000 0.637 129 V HN 0.448 nan 8.190 nan 0.000 0.444 130 I N -0.787 119.849 120.570 0.111 0.000 2.113 130 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 130 I C 2.354 178.568 176.117 0.161 0.000 1.064 130 I CA 2.099 63.438 61.300 0.065 0.000 1.320 130 I CB -0.449 37.487 38.000 -0.106 0.000 1.028 130 I HN 0.212 nan 8.210 nan 0.000 0.406 131 F N 0.647 120.767 119.950 0.282 0.000 2.206 131 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 131 F C 2.502 178.483 175.800 0.302 0.000 1.090 131 F CA 1.300 59.499 58.000 0.331 0.000 1.323 131 F CB -0.635 38.381 39.000 0.026 0.000 1.028 131 F HN -0.057 nan 8.300 nan 0.000 0.492 132 K N 0.554 121.091 120.400 0.228 0.000 1.991 132 K HA -0.201 4.119 4.320 -0.001 0.000 0.212 132 K C 2.064 178.742 176.600 0.128 0.000 1.049 132 K CA 1.830 58.181 56.287 0.106 0.000 0.932 132 K CB -0.123 32.396 32.500 0.031 0.000 0.717 132 K HN 0.092 nan 8.250 nan 0.000 0.441 133 E N -0.161 120.104 120.200 0.109 0.000 2.058 133 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 133 E C 2.121 178.695 176.600 -0.042 0.000 0.997 133 E CA 1.436 57.858 56.400 0.037 0.000 0.801 133 E CB -0.627 29.091 29.700 0.030 0.000 0.746 133 E HN 0.596 nan 8.360 nan 0.000 0.450 134 G N 1.999 110.773 108.800 -0.043 0.000 2.469 134 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.219 134 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.219 134 G C 1.582 176.129 174.900 -0.589 0.000 1.150 134 G CA 0.952 45.721 45.100 -0.553 0.000 0.763 134 G HN 0.167 nan 8.290 nan 0.000 0.561 135 N N -0.128 118.541 118.700 -0.053 0.000 2.058 135 N HA -0.101 4.639 4.740 -0.001 0.000 0.191 135 N C 2.296 177.782 175.510 -0.041 0.000 1.037 135 N CA 1.220 54.295 53.050 0.042 0.000 0.848 135 N CB -0.915 37.687 38.487 0.192 0.000 1.021 135 N HN 0.208 nan 8.380 nan 0.000 0.422 136 L N 1.558 122.767 121.223 -0.024 0.000 2.083 136 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 136 L C 1.818 178.646 176.870 -0.071 0.000 1.083 136 L CA 2.159 56.981 54.840 -0.029 0.000 0.752 136 L CB -1.975 40.080 42.059 -0.006 0.000 0.899 136 L HN 0.620 nan 8.230 nan 0.000 0.433 137 N N -1.842 116.783 118.700 -0.125 0.000 2.346 137 N HA 0.369 5.108 4.740 -0.001 0.000 0.225 137 N C 1.503 176.896 175.510 -0.195 0.000 1.144 137 N CA 0.816 53.778 53.050 -0.147 0.000 0.837 137 N CB -0.557 37.837 38.487 -0.156 0.000 1.069 137 N HN 1.245 nan 8.380 nan 0.000 0.487 138 G N -0.203 108.489 108.800 -0.181 0.000 2.258 138 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.274 138 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.274 138 G C 0.774 175.545 174.900 -0.216 0.000 1.021 138 G CA 0.734 45.741 45.100 -0.155 0.000 0.798 138 G HN 0.721 nan 8.290 nan 0.000 0.507 139 E N -1.988 117.953 120.200 -0.432 0.000 2.190 139 E HA 0.204 4.554 4.350 -0.001 0.000 0.191 139 E C 1.045 177.493 176.600 -0.252 0.000 0.978 139 E CA 1.133 57.223 56.400 -0.517 0.000 0.839 139 E CB 0.207 29.271 29.700 -1.060 0.000 0.787 139 E HN 0.881 nan 8.360 nan 0.000 0.473 140 W N -1.277 120.032 121.300 0.014 0.000 2.923 140 W HA 0.516 5.176 4.660 -0.001 0.000 0.373 140 W C -1.142 175.375 176.519 -0.002 0.000 1.205 140 W CA -1.068 56.279 57.345 0.003 0.000 1.180 140 W CB 0.547 30.011 29.460 0.007 0.000 1.477 140 W HN -0.458 nan 8.180 nan 0.000 0.581 141 S N 1.046 116.937 115.700 0.318 0.000 2.252 141 S HA 0.526 4.996 4.470 -0.001 0.000 0.187 141 S C -0.120 174.545 174.600 0.109 0.000 1.587 141 S CA -0.378 57.932 58.200 0.183 0.000 1.215 141 S CB -0.397 62.855 63.200 0.088 0.000 1.085 141 S HN 0.910 nan 8.310 nan 0.000 0.466 142 I N 2.007 122.655 120.570 0.129 0.000 2.308 142 I HA 0.282 4.451 4.170 -0.001 0.000 0.293 142 I C 1.176 177.280 176.117 -0.023 0.000 1.078 142 I CA -0.468 60.803 61.300 -0.048 0.000 1.292 142 I CB -0.887 37.007 38.000 -0.177 0.000 1.423 142 I HN 0.600 nan 8.210 nan 0.000 0.493 143 N N 2.763 121.439 118.700 -0.040 0.000 2.013 143 N HA -0.136 4.604 4.740 -0.001 0.000 0.195 143 N C 0.814 176.308 175.510 -0.026 0.000 1.051 143 N CA 1.829 54.865 53.050 -0.022 0.000 0.851 143 N CB -0.089 38.382 38.487 -0.027 0.000 1.044 143 N HN 0.917 nan 8.380 nan 0.000 0.422 144 D N 0.236 120.603 120.400 -0.055 0.000 2.428 144 D HA 0.250 4.889 4.640 -0.001 0.000 0.221 144 D C 0.814 177.060 176.300 -0.091 0.000 1.123 144 D CA -0.129 53.843 54.000 -0.047 0.000 0.869 144 D CB 1.123 41.897 40.800 -0.044 0.000 1.032 144 D HN -0.035 nan 8.370 nan 0.000 0.506 145 V N 4.293 124.172 119.914 -0.059 0.000 2.283 145 V HA -0.232 3.888 4.120 -0.001 0.000 0.243 145 V C 1.937 178.028 176.094 -0.004 0.000 1.039 145 V CA 1.428 63.663 62.300 -0.108 0.000 1.016 145 V CB -0.547 31.179 31.823 -0.162 0.000 0.650 145 V HN 0.541 nan 8.190 nan 0.000 0.449 146 N N 0.516 119.301 118.700 0.141 0.000 2.184 146 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 146 N C 1.739 177.293 175.510 0.072 0.000 1.011 146 N CA 1.595 54.757 53.050 0.187 0.000 0.867 146 N CB -0.322 38.248 38.487 0.139 0.000 0.993 146 N HN 0.538 nan 8.380 nan 0.000 0.433 147 A N 0.206 123.028 122.820 0.003 0.000 1.843 147 A HA -0.007 4.313 4.320 -0.001 0.000 0.213 147 A C 2.345 179.891 177.584 -0.065 0.000 1.202 147 A CA 0.953 52.973 52.037 -0.029 0.000 0.607 147 A CB -0.748 18.224 19.000 -0.046 0.000 0.847 147 A HN 0.083 nan 8.150 nan 0.000 0.445 148 V N 0.528 120.346 119.914 -0.159 0.000 2.407 148 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 148 V C 2.768 178.733 176.094 -0.217 0.000 1.055 148 V CA 2.244 64.392 62.300 -0.253 0.000 1.049 148 V CB -0.992 30.479 31.823 -0.588 0.000 0.662 148 V HN 0.554 nan 8.190 nan 0.000 0.455 149 S N -0.064 115.549 115.700 -0.145 0.000 2.369 149 S HA -0.315 4.154 4.470 -0.001 0.000 0.225 149 S C 1.985 176.582 174.600 -0.005 0.000 1.043 149 S CA 2.021 60.298 58.200 0.129 0.000 1.074 149 S CB -0.382 62.995 63.200 0.294 0.000 0.962 149 S HN 0.609 nan 8.310 nan 0.000 0.433 150 K N 0.583 120.982 120.400 -0.002 0.000 2.063 150 K HA -0.033 4.287 4.320 -0.001 0.000 0.208 150 K C 2.077 178.634 176.600 -0.070 0.000 1.048 150 K CA 1.280 57.547 56.287 -0.034 0.000 0.928 150 K CB -0.397 32.098 32.500 -0.008 0.000 0.713 150 K HN 0.355 nan 8.250 nan 0.000 0.442 151 I N 0.958 121.506 120.570 -0.037 0.000 2.142 151 I HA -0.299 3.871 4.170 -0.001 0.000 0.240 151 I C 2.580 178.659 176.117 -0.064 0.000 1.078 151 I CA 1.195 62.502 61.300 0.011 0.000 1.343 151 I CB -0.498 37.576 38.000 0.123 0.000 1.046 151 I HN 0.159 nan 8.210 nan 0.000 0.405 152 A N 0.949 123.674 122.820 -0.159 0.000 1.851 152 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 152 A C 2.570 179.788 177.584 -0.611 0.000 1.195 152 A CA 2.209 54.004 52.037 -0.403 0.000 0.622 152 A CB -1.121 17.791 19.000 -0.146 0.000 0.831 152 A HN 0.446 nan 8.150 nan 0.000 0.444 153 A N -0.104 122.187 122.820 -0.881 0.000 1.948 153 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 153 A C 1.952 179.422 177.584 -0.191 0.000 1.177 153 A CA 2.078 53.720 52.037 -0.658 0.000 0.636 153 A CB -0.614 18.188 19.000 -0.329 0.000 0.815 153 A HN 0.614 nan 8.150 nan 0.000 0.449 154 N N -0.157 118.451 118.700 -0.154 0.000 2.278 154 N HA 0.037 4.777 4.740 -0.001 0.000 0.181 154 N C 2.007 177.468 175.510 -0.082 0.000 1.023 154 N CA 1.394 54.403 53.050 -0.068 0.000 0.862 154 N CB -0.756 37.703 38.487 -0.046 0.000 1.003 154 N HN 0.405 nan 8.380 nan 0.000 0.431 155 A N 1.268 124.015 122.820 -0.122 0.000 1.917 155 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 155 A C 2.503 179.843 177.584 -0.408 0.000 1.182 155 A CA 1.599 53.516 52.037 -0.200 0.000 0.633 155 A CB -0.886 18.053 19.000 -0.101 0.000 0.819 155 A HN 0.104 nan 8.150 nan 0.000 0.448 156 V N 0.247 119.929 119.914 -0.386 0.000 2.270 156 V HA -0.286 3.834 4.120 -0.001 0.000 0.245 156 V C 2.333 178.326 176.094 -0.169 0.000 1.043 156 V CA 2.273 64.363 62.300 -0.350 0.000 1.014 156 V CB -1.115 30.646 31.823 -0.103 0.000 0.645 156 V HN 0.792 nan 8.190 nan 0.000 0.447 157 N N 0.096 118.799 118.700 0.004 0.000 2.137 157 N HA -0.171 4.569 4.740 -0.001 0.000 0.190 157 N C 1.888 177.385 175.510 -0.022 0.000 1.017 157 N CA 1.303 54.415 53.050 0.104 0.000 0.859 157 N CB -0.324 38.246 38.487 0.138 0.000 1.002 157 N HN 0.485 nan 8.380 nan 0.000 0.428 158 G N 0.864 109.665 108.800 0.001 0.000 2.446 158 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 158 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 158 G C 1.471 176.428 174.900 0.096 0.000 1.168 158 G CA 0.724 45.919 45.100 0.159 0.000 0.771 158 G HN 0.306 nan 8.290 nan 0.000 0.551 159 I N 0.348 120.860 120.570 -0.097 0.000 2.286 159 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 159 I C 2.770 178.823 176.117 -0.106 0.000 1.115 159 I CA 0.478 61.702 61.300 -0.126 0.000 1.392 159 I CB -0.204 37.631 38.000 -0.274 0.000 1.065 159 I HN 0.044 nan 8.210 nan 0.000 0.418 160 V N 0.735 120.555 119.914 -0.157 0.000 2.270 160 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 160 V C 2.603 178.603 176.094 -0.157 0.000 1.043 160 V CA 2.613 64.800 62.300 -0.188 0.000 1.014 160 V CB -1.112 30.539 31.823 -0.287 0.000 0.645 160 V HN 0.621 nan 8.190 nan 0.000 0.447 161 T N -2.767 111.647 114.554 -0.234 0.000 3.035 161 T HA 0.035 4.385 4.350 -0.001 0.000 0.259 161 T C 1.364 175.814 174.700 -0.417 0.000 1.078 161 T CA 0.690 62.565 62.100 -0.375 0.000 1.132 161 T CB -0.407 68.116 68.868 -0.576 0.000 0.900 161 T HN 0.365 nan 8.240 nan 0.000 0.480 162 F N 2.890 122.829 119.950 -0.018 0.000 2.692 162 F HA 0.272 4.798 4.527 -0.001 0.000 0.303 162 F C 1.529 177.322 175.800 -0.012 0.000 1.114 162 F CA -0.126 57.866 58.000 -0.013 0.000 1.361 162 F CB 0.253 39.236 39.000 -0.029 0.000 1.063 162 F HN 0.292 nan 8.300 nan 0.000 0.550 163 T N -4.080 110.529 114.554 0.091 0.000 3.442 163 T HA 0.058 4.408 4.350 -0.001 0.000 0.295 163 T C -0.085 174.641 174.700 0.044 0.000 1.007 163 T CA -0.327 61.806 62.100 0.054 0.000 0.962 163 T CB -0.813 68.072 68.868 0.028 0.000 1.187 163 T HN 0.344 nan 8.240 nan 0.000 0.490 164 H N 2.133 121.174 119.070 -0.050 0.000 3.008 164 H HA 0.296 4.852 4.556 -0.001 0.000 0.268 164 H C 0.496 175.802 175.328 -0.036 0.000 1.323 164 H CA 0.505 56.516 56.048 -0.062 0.000 1.401 164 H CB 0.313 30.021 29.762 -0.090 0.000 1.556 164 H HN 0.815 nan 8.280 nan 0.000 0.502 165 E N 2.858 122.888 120.200 -0.284 0.000 2.094 165 E HA -0.070 4.279 4.350 -0.001 0.000 0.254 165 E C -0.107 176.406 176.600 -0.145 0.000 1.086 165 E CA -0.322 55.935 56.400 -0.238 0.000 1.741 165 E CB 0.125 29.756 29.700 -0.116 0.000 3.572 165 E HN 0.502 nan 8.360 nan 0.000 0.995 166 Q N 1.934 121.684 119.800 -0.083 0.000 3.106 166 Q HA 0.311 4.650 4.340 -0.001 0.000 0.247 166 Q C -0.173 175.807 176.000 -0.033 0.000 1.033 166 Q CA -0.714 55.060 55.803 -0.049 0.000 0.888 166 Q CB -0.357 28.363 28.738 -0.030 0.000 1.586 166 Q HN 0.024 nan 8.270 nan 0.000 0.482 167 N N 0.665 119.353 118.700 -0.019 0.000 2.365 167 N HA -0.098 4.642 4.740 -0.001 0.000 0.265 167 N C 0.925 176.432 175.510 -0.006 0.000 1.288 167 N CA 0.047 53.091 53.050 -0.010 0.000 0.869 167 N CB 0.142 38.627 38.487 -0.004 0.000 1.071 167 N HN 0.658 nan 8.380 nan 0.000 0.480 168 I N 4.186 124.752 120.570 -0.005 0.000 2.315 168 I HA -0.287 3.882 4.170 -0.001 0.000 0.251 168 I C 1.527 177.643 176.117 -0.001 0.000 1.125 168 I CA 1.341 62.638 61.300 -0.004 0.000 1.392 168 I CB -0.176 37.822 38.000 -0.004 0.000 1.065 168 I HN 0.543 nan 8.210 nan 0.000 0.424 169 N N 0.825 119.527 118.700 0.004 0.000 2.135 169 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 169 N C 1.960 177.479 175.510 0.015 0.000 1.027 169 N CA 1.824 54.880 53.050 0.011 0.000 0.849 169 N CB -0.706 37.788 38.487 0.012 0.000 1.002 169 N HN 0.617 nan 8.380 nan 0.000 0.425 170 E N 1.773 121.980 120.200 0.012 0.000 2.153 170 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 170 E C 2.102 178.711 176.600 0.015 0.000 0.988 170 E CA 1.092 57.501 56.400 0.016 0.000 0.811 170 E CB -0.610 29.098 29.700 0.012 0.000 0.746 170 E HN 0.382 nan 8.360 nan 0.000 0.466 171 R N -0.635 119.868 120.500 0.004 0.000 2.091 171 R HA 0.024 4.364 4.340 -0.001 0.000 0.238 171 R C 2.493 178.791 176.300 -0.003 0.000 1.136 171 R CA 1.716 57.813 56.100 -0.006 0.000 0.959 171 R CB -0.382 29.907 30.300 -0.017 0.000 0.856 171 R HN 0.503 nan 8.270 nan 0.000 0.437 172 I N 0.518 121.092 120.570 0.005 0.000 2.353 172 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 172 I C 2.885 179.033 176.117 0.050 0.000 1.119 172 I CA 1.418 62.730 61.300 0.020 0.000 1.417 172 I CB -0.368 37.644 38.000 0.021 0.000 1.078 172 I HN 0.218 nan 8.210 nan 0.000 0.421 173 K N 1.218 121.646 120.400 0.048 0.000 2.063 173 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 173 K C 1.870 178.517 176.600 0.078 0.000 1.048 173 K CA 1.513 57.837 56.287 0.063 0.000 0.928 173 K CB -1.244 31.285 32.500 0.049 0.000 0.713 173 K HN 0.305 nan 8.250 nan 0.000 0.442 174 L N -0.984 120.276 121.223 0.063 0.000 2.005 174 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 174 L C 2.926 179.858 176.870 0.104 0.000 1.072 174 L CA 1.656 56.540 54.840 0.074 0.000 0.744 174 L CB -0.279 41.807 42.059 0.045 0.000 0.895 174 L HN 0.469 nan 8.230 nan 0.000 0.433 175 M N 0.165 119.807 119.600 0.070 0.000 2.106 175 M HA -0.256 4.224 4.480 -0.001 0.000 0.259 175 M C 1.946 178.344 176.300 0.163 0.000 1.068 175 M CA 1.831 57.178 55.300 0.080 0.000 1.100 175 M CB -0.519 32.081 32.600 0.000 0.000 1.351 175 M HN 0.178 nan 8.290 nan 0.000 0.404 176 N N -0.176 118.621 118.700 0.161 0.000 2.188 176 N HA -0.153 4.587 4.740 -0.001 0.000 0.184 176 N C 1.677 177.325 175.510 0.229 0.000 1.018 176 N CA 0.953 54.147 53.050 0.240 0.000 0.858 176 N CB -0.337 38.313 38.487 0.272 0.000 0.989 176 N HN 0.325 nan 8.380 nan 0.000 0.426 177 K N 0.904 121.419 120.400 0.192 0.000 2.097 177 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 177 K C 1.893 178.594 176.600 0.169 0.000 1.050 177 K CA 0.423 56.812 56.287 0.170 0.000 0.938 177 K CB -0.557 32.028 32.500 0.142 0.000 0.718 177 K HN 0.146 nan 8.250 nan 0.000 0.442 178 F N 1.740 121.727 119.950 0.062 0.000 2.031 178 F HA -0.230 4.296 4.527 -0.001 0.000 0.295 178 F C 2.131 177.991 175.800 0.101 0.000 1.133 178 F CA 2.117 60.162 58.000 0.074 0.000 1.188 178 F CB -0.679 38.341 39.000 0.034 0.000 0.974 178 F HN -0.040 nan 8.300 nan 0.000 0.473 179 S N 0.642 116.311 115.700 -0.053 0.000 2.387 179 S HA -0.315 4.155 4.470 -0.001 0.000 0.230 179 S C 1.981 176.393 174.600 -0.312 0.000 1.035 179 S CA 1.435 59.501 58.200 -0.224 0.000 1.014 179 S CB -0.725 62.162 63.200 -0.522 0.000 0.836 179 S HN 0.588 nan 8.310 nan 0.000 0.466 180 Q N 1.148 120.831 119.800 -0.194 0.000 1.993 180 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 180 Q C 2.202 178.207 176.000 0.008 0.000 0.984 180 Q CA 1.495 57.328 55.803 0.050 0.000 0.837 180 Q CB -0.357 28.508 28.738 0.211 0.000 0.902 180 Q HN 0.560 nan 8.270 nan 0.000 0.423 181 I N 0.258 120.812 120.570 -0.026 0.000 2.099 181 I HA -0.299 3.871 4.170 -0.001 0.000 0.239 181 I C 2.392 178.434 176.117 -0.125 0.000 1.066 181 I CA 1.434 62.703 61.300 -0.051 0.000 1.324 181 I CB -0.505 37.479 38.000 -0.026 0.000 1.037 181 I HN 0.172 nan 8.210 nan 0.000 0.401 182 F N 1.332 121.030 119.950 -0.420 0.000 2.091 182 F HA -0.270 4.257 4.527 -0.001 0.000 0.299 182 F C 2.264 177.870 175.800 -0.322 0.000 1.103 182 F CA 1.818 59.547 58.000 -0.452 0.000 1.228 182 F CB -0.225 38.344 39.000 -0.717 0.000 0.984 182 F HN -0.096 nan 8.300 nan 0.000 0.477 183 L N -0.426 120.725 121.223 -0.119 0.000 2.072 183 L HA -0.227 4.113 4.340 -0.001 0.000 0.205 183 L C 2.152 178.956 176.870 -0.110 0.000 1.079 183 L CA 1.738 56.475 54.840 -0.172 0.000 0.752 183 L CB -0.964 41.085 42.059 -0.017 0.000 0.906 183 L HN 0.196 nan 8.230 nan 0.000 0.436 184 N N -0.151 118.519 118.700 -0.050 0.000 2.334 184 N HA -0.125 4.614 4.740 -0.001 0.000 0.187 184 N C 0.998 176.462 175.510 -0.077 0.000 1.016 184 N CA 0.785 53.822 53.050 -0.021 0.000 0.879 184 N CB 0.062 38.552 38.487 0.006 0.000 0.965 184 N HN 0.272 nan 8.380 nan 0.000 0.438 185 G N -0.258 108.439 108.800 -0.172 0.000 4.477 185 G HA2 0.452 4.412 3.960 -0.001 0.000 0.319 185 G HA3 0.452 4.412 3.960 -0.001 0.000 0.319 185 G C 0.073 174.801 174.900 -0.287 0.000 1.391 185 G CA -0.314 44.664 45.100 -0.204 0.000 1.261 185 G HN 0.206 nan 8.290 nan 0.000 0.556 186 L N -0.180 120.920 121.223 -0.205 0.000 3.515 186 L HA 0.378 4.717 4.340 -0.001 0.000 0.322 186 L C 0.535 177.361 176.870 -0.075 0.000 1.225 186 L CA 0.067 54.779 54.840 -0.214 0.000 1.104 186 L CB 1.001 42.877 42.059 -0.305 0.000 1.506 186 L HN 0.403 nan 8.230 nan 0.000 0.624 187 S N 0.000 115.680 115.700 -0.033 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.205 58.200 0.009 0.000 1.107 187 S CB 0.000 63.241 63.200 0.068 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517