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 1s1i_1_H DATA FIRST_RESID 7 DATA SEQUENCE EQQIEVPEGV TVSIKSRIVK VVGPRGTLTK NLKHIDVTFT KVNNQLIKVA DATA SEQUENCE VHNGGRKHVA ALRTVKSLVD NMITGVTKGY KYKMRYVYAH FPINVNIVEK DATA SEQUENCE DGAKFIEVRN FLGDKKIRNV PVRDGVTIEF STNVKDEIVL SGNSVEDVSQ DATA SEQUENCE NAADLQQICR VRNKDIRKFL DGIYVSHK 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.595 176.600 -0.009 0.000 1.382 7 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 7 E CB 0.000 29.707 29.700 0.012 0.000 0.812 8 Q N 0.604 120.405 119.800 0.002 0.000 2.396 8 Q HA 0.498 4.838 4.340 0.000 0.000 0.221 8 Q C -1.196 174.803 176.000 -0.002 0.000 1.025 8 Q CA 0.183 55.988 55.803 0.003 0.000 0.946 8 Q CB 1.100 29.844 28.738 0.010 0.000 1.224 8 Q HN 0.337 nan 8.270 nan 0.000 0.539 9 Q N 1.204 121.004 119.800 -0.000 0.000 2.271 9 Q HA 0.531 4.871 4.340 0.000 0.000 0.268 9 Q C -1.361 174.641 176.000 0.004 0.000 1.021 9 Q CA -0.406 55.395 55.803 -0.002 0.000 0.802 9 Q CB 2.240 30.975 28.738 -0.005 0.000 1.282 9 Q HN 0.631 nan 8.270 nan 0.000 0.431 10 I N 2.692 123.265 120.570 0.006 0.000 2.433 10 I HA 0.456 4.627 4.170 0.000 0.000 0.292 10 I C -1.166 174.957 176.117 0.009 0.000 1.001 10 I CA -0.987 60.319 61.300 0.010 0.000 1.119 10 I CB 1.686 39.695 38.000 0.015 0.000 1.289 10 I HN 0.797 nan 8.210 nan 0.000 0.438 11 E N 7.527 127.732 120.200 0.009 0.000 2.220 11 E HA 0.733 5.083 4.350 0.000 0.000 0.256 11 E C -1.229 175.378 176.600 0.011 0.000 0.881 11 E CA -0.683 55.722 56.400 0.009 0.000 0.766 11 E CB 2.079 31.782 29.700 0.006 0.000 1.187 11 E HN 0.329 nan 8.360 nan 0.000 0.419 12 V N 2.847 122.769 119.914 0.013 0.000 3.001 12 V HA 0.386 4.506 4.120 0.000 0.000 0.265 12 V C -2.755 173.350 176.094 0.018 0.000 1.881 12 V CA -1.104 61.205 62.300 0.015 0.000 0.928 12 V CB 2.489 34.322 31.823 0.017 0.000 1.374 12 V HN 0.796 nan 8.190 nan 0.000 0.440 13 P HA 0.474 nan 4.420 nan 0.000 0.293 13 P C -1.599 175.708 177.300 0.012 0.000 1.305 13 P CA -0.346 62.763 63.100 0.015 0.000 0.874 13 P CB 1.026 32.736 31.700 0.015 0.000 1.288 14 E N -0.544 119.662 120.200 0.009 0.000 2.374 14 E HA 0.319 4.669 4.350 0.000 0.000 0.260 14 E C 0.834 177.439 176.600 0.008 0.000 1.101 14 E CA 0.027 56.431 56.400 0.008 0.000 0.907 14 E CB -0.174 29.529 29.700 0.006 0.000 1.014 14 E HN 0.804 nan 8.360 nan 0.000 0.427 15 G N 0.647 109.452 108.800 0.008 0.000 2.284 15 G HA2 -0.253 3.707 3.960 0.000 0.000 0.230 15 G HA3 -0.253 3.707 3.960 0.000 0.000 0.230 15 G C 0.089 174.995 174.900 0.011 0.000 1.021 15 G CA 0.300 45.405 45.100 0.008 0.000 0.619 15 G HN 1.397 nan 8.290 nan 0.000 0.510 16 V N -1.045 118.877 119.914 0.013 0.000 2.709 16 V HA 0.914 5.034 4.120 0.000 0.000 0.308 16 V C 0.119 176.223 176.094 0.017 0.000 1.062 16 V CA 0.273 62.583 62.300 0.017 0.000 0.901 16 V CB 1.650 33.486 31.823 0.021 0.000 1.003 16 V HN 0.428 nan 8.190 nan 0.000 0.425 17 T N 3.160 117.724 114.554 0.017 0.000 2.852 17 T HA 0.750 5.100 4.350 0.000 0.000 0.281 17 T C 0.415 175.127 174.700 0.020 0.000 0.993 17 T CA -0.042 62.069 62.100 0.017 0.000 0.933 17 T CB 1.837 70.714 68.868 0.015 0.000 1.187 17 T HN 0.730 nan 8.240 nan 0.000 0.559 18 V N -0.662 119.264 119.914 0.020 0.000 5.945 18 V HA 0.592 4.712 4.120 0.000 0.000 0.105 18 V C 0.262 176.371 176.094 0.025 0.000 1.019 18 V CA -0.151 62.163 62.300 0.024 0.000 1.291 18 V CB 0.344 32.181 31.823 0.023 0.000 2.431 18 V HN 1.067 nan 8.190 nan 0.000 0.328 19 S N 0.437 116.153 115.700 0.026 0.000 3.772 19 S HA -0.163 4.307 4.470 0.000 0.000 0.595 19 S C -0.903 173.718 174.600 0.035 0.000 0.670 19 S CA 0.501 58.717 58.200 0.028 0.000 1.415 19 S CB -1.042 62.172 63.200 0.023 0.000 0.866 19 S HN 0.758 nan 8.310 nan 0.000 0.842 20 I N 4.644 125.243 120.570 0.047 0.000 2.441 20 I HA 0.782 4.952 4.170 0.000 0.000 0.295 20 I C -0.400 175.766 176.117 0.082 0.000 0.994 20 I CA -0.710 60.630 61.300 0.065 0.000 1.144 20 I CB 1.182 39.235 38.000 0.088 0.000 1.314 20 I HN 0.628 nan 8.210 nan 0.000 0.445 21 K N 4.032 124.480 120.400 0.079 0.000 2.468 21 K HA 0.422 4.742 4.320 0.000 0.000 0.252 21 K C -0.206 176.439 176.600 0.075 0.000 0.932 21 K CA -0.709 55.632 56.287 0.091 0.000 0.794 21 K CB 1.755 34.287 32.500 0.054 0.000 1.241 21 K HN 0.520 nan 8.250 nan 0.000 0.428 22 S N 2.017 117.791 115.700 0.124 0.000 3.628 22 S HA -0.238 4.232 4.470 0.000 0.000 0.373 22 S C 0.267 174.686 174.600 -0.301 0.000 0.968 22 S CA 1.528 59.696 58.200 -0.054 0.000 1.215 22 S CB -1.299 61.863 63.200 -0.063 0.000 0.912 22 S HN 1.233 nan 8.310 nan 0.000 0.495 23 R N -1.252 119.027 120.500 -0.369 0.000 3.946 23 R HA -0.248 4.092 4.340 0.000 0.000 0.329 23 R C 0.730 176.945 176.300 -0.142 0.000 1.209 23 R CA 2.152 57.996 56.100 -0.427 0.000 0.909 23 R CB -3.143 26.550 30.300 -1.012 0.000 1.355 23 R HN 1.107 nan 8.270 nan 0.000 0.539 24 I N -3.094 117.443 120.570 -0.056 0.000 2.277 24 I HA 0.275 4.445 4.170 0.000 0.000 0.243 24 I C 1.495 177.619 176.117 0.012 0.000 1.094 24 I CA 1.017 62.300 61.300 -0.029 0.000 1.393 24 I CB -1.074 36.916 38.000 -0.018 0.000 1.078 24 I HN 0.396 nan 8.210 nan 0.000 0.417 25 V N 1.454 121.393 119.914 0.042 0.000 3.609 25 V HA -0.109 4.011 4.120 0.000 0.000 0.516 25 V C -0.218 175.898 176.094 0.037 0.000 0.682 25 V CA 1.132 63.464 62.300 0.053 0.000 2.071 25 V CB -0.217 31.642 31.823 0.059 0.000 2.489 25 V HN 1.214 nan 8.190 nan 0.000 0.512 26 K N 0.841 121.263 120.400 0.037 0.000 2.412 26 K HA 0.905 5.225 4.320 0.000 0.000 0.267 26 K C -1.060 175.560 176.600 0.032 0.000 0.923 26 K CA 0.244 56.550 56.287 0.031 0.000 0.747 26 K CB 1.441 33.958 32.500 0.028 0.000 1.450 26 K HN 1.752 nan 8.250 nan 0.000 0.346 27 V N -1.847 118.085 119.914 0.030 0.000 3.168 27 V HA 0.514 4.634 4.120 0.000 0.000 0.305 27 V C -0.303 175.807 176.094 0.027 0.000 1.631 27 V CA -0.284 62.034 62.300 0.031 0.000 1.005 27 V CB 1.383 33.226 31.823 0.034 0.000 1.059 27 V HN 0.618 nan 8.190 nan 0.000 0.481 28 V N -1.641 118.289 119.914 0.026 0.000 5.713 28 V HA 0.864 4.984 4.120 0.000 0.000 0.090 28 V C 0.566 176.674 176.094 0.022 0.000 0.847 28 V CA 0.632 62.945 62.300 0.022 0.000 1.307 28 V CB 0.757 32.592 31.823 0.019 0.000 2.300 28 V HN 1.155 nan 8.190 nan 0.000 0.453 29 G N -0.725 108.087 108.800 0.020 0.000 3.085 29 G HA2 0.481 4.441 3.960 0.000 0.000 0.264 29 G HA3 0.481 4.441 3.960 0.000 0.000 0.264 29 G C -2.675 172.235 174.900 0.017 0.000 1.206 29 G CA -0.095 45.016 45.100 0.018 0.000 0.809 29 G HN 0.260 nan 8.290 nan 0.000 0.592 30 P HA 0.063 nan 4.420 nan 0.000 0.221 30 P C 0.782 178.091 177.300 0.014 0.000 1.150 30 P CA 0.399 63.506 63.100 0.011 0.000 0.800 30 P CB 0.175 31.879 31.700 0.007 0.000 0.787 31 R N 0.210 120.720 120.500 0.016 0.000 2.863 31 R HA 0.246 4.586 4.340 0.000 0.000 0.273 31 R C 1.174 177.489 176.300 0.024 0.000 1.057 31 R CA 0.252 56.364 56.100 0.020 0.000 1.191 31 R CB -0.650 29.665 30.300 0.025 0.000 1.104 31 R HN 0.072 nan 8.270 nan 0.000 0.519 32 G N 0.313 109.129 108.800 0.027 0.000 2.664 32 G HA2 0.070 4.030 3.960 0.000 0.000 0.242 32 G HA3 0.070 4.030 3.960 0.000 0.000 0.242 32 G C -0.418 174.500 174.900 0.030 0.000 1.225 32 G CA -0.215 44.901 45.100 0.026 0.000 0.849 32 G HN 0.399 nan 8.290 nan 0.000 0.581 33 T N 1.030 115.600 114.554 0.027 0.000 2.922 33 T HA 0.539 4.890 4.350 0.000 0.000 0.285 33 T C -0.072 174.645 174.700 0.028 0.000 1.005 33 T CA -0.375 61.742 62.100 0.028 0.000 1.061 33 T CB 1.055 69.937 68.868 0.023 0.000 1.007 33 T HN 0.128 nan 8.240 nan 0.000 0.502 34 L N 1.559 122.800 121.223 0.030 0.000 2.354 34 L HA 0.660 5.000 4.340 0.000 0.000 0.264 34 L C 0.369 177.255 176.870 0.026 0.000 1.008 34 L CA -0.664 54.192 54.840 0.028 0.000 0.819 34 L CB 1.658 43.736 42.059 0.032 0.000 1.339 34 L HN 0.658 nan 8.230 nan 0.000 0.420 35 T N 1.495 116.062 114.554 0.021 0.000 2.924 35 T HA 0.712 5.062 4.350 0.000 0.000 0.291 35 T C -1.067 173.645 174.700 0.019 0.000 1.045 35 T CA -0.458 61.654 62.100 0.020 0.000 1.015 35 T CB 1.876 70.752 68.868 0.014 0.000 1.103 35 T HN 0.556 nan 8.240 nan 0.000 0.496 36 K N 2.494 122.907 120.400 0.022 0.000 2.565 36 K HA 0.391 4.711 4.320 0.000 0.000 0.251 36 K C 0.616 177.231 176.600 0.026 0.000 0.956 36 K CA -0.671 55.630 56.287 0.023 0.000 0.809 36 K CB 1.183 33.701 32.500 0.030 0.000 1.267 36 K HN 0.449 nan 8.250 nan 0.000 0.438 37 N N 3.836 122.546 118.700 0.016 0.000 2.043 37 N HA -0.096 4.644 4.740 0.000 0.000 0.193 37 N C 0.141 175.667 175.510 0.027 0.000 1.037 37 N CA 1.977 55.028 53.050 0.001 0.000 0.851 37 N CB -0.148 38.333 38.487 -0.009 0.000 1.027 37 N HN 0.744 nan 8.380 nan 0.000 0.422 38 L N -0.539 120.730 121.223 0.078 0.000 3.634 38 L HA -0.253 4.087 4.340 0.000 0.000 0.423 38 L C -0.709 176.236 176.870 0.124 0.000 1.253 38 L CA 0.250 55.181 54.840 0.151 0.000 0.885 38 L CB -1.735 40.406 42.059 0.137 0.000 1.789 38 L HN 0.395 nan 8.230 nan 0.000 0.904 39 K N 0.570 121.026 120.400 0.093 0.000 2.292 39 K HA 0.777 5.097 4.320 0.000 0.000 0.257 39 K C -0.360 176.293 176.600 0.089 0.000 0.940 39 K CA -0.500 55.781 56.287 -0.011 0.000 0.811 39 K CB 1.531 33.977 32.500 -0.091 0.000 1.120 39 K HN 0.320 nan 8.250 nan 0.000 0.428 40 H N 1.158 120.265 119.070 0.060 0.000 3.212 40 H HA 0.511 5.067 4.556 0.000 0.000 0.306 40 H C -0.957 174.411 175.328 0.067 0.000 1.198 40 H CA -1.116 54.962 56.048 0.050 0.000 1.532 40 H CB -0.016 29.773 29.762 0.044 0.000 2.133 40 H HN 0.527 nan 8.280 nan 0.000 0.395 41 I N 0.081 120.714 120.570 0.104 0.000 9.216 41 I HA -0.267 3.904 4.170 0.000 0.000 0.126 41 I C -0.460 175.679 176.117 0.036 0.000 1.859 41 I CA 0.726 62.079 61.300 0.088 0.000 2.053 41 I CB -0.166 37.926 38.000 0.155 0.000 3.960 41 I HN 0.862 nan 8.210 nan 0.000 0.174 42 D N 3.549 123.973 120.400 0.041 0.000 2.383 42 D HA 0.393 5.033 4.640 0.000 0.000 0.275 42 D C -0.039 176.262 176.300 0.001 0.000 1.344 42 D CA 0.484 54.500 54.000 0.026 0.000 0.984 42 D CB -0.014 40.799 40.800 0.022 0.000 1.104 42 D HN 0.678 nan 8.370 nan 0.000 0.524 43 V N -0.531 119.371 119.914 -0.020 0.000 3.049 43 V HA 0.479 4.599 4.120 0.000 0.000 0.309 43 V C 1.268 177.323 176.094 -0.064 0.000 1.148 43 V CA -0.704 61.555 62.300 -0.068 0.000 0.990 43 V CB 1.557 33.258 31.823 -0.203 0.000 1.039 43 V HN 0.385 nan 8.190 nan 0.000 0.430 44 T N -0.544 113.915 114.554 -0.158 0.000 2.915 44 T HA 0.020 4.370 4.350 0.000 0.000 0.269 44 T C 0.727 175.002 174.700 -0.709 0.000 1.071 44 T CA 1.115 62.995 62.100 -0.366 0.000 1.132 44 T CB -0.905 67.785 68.868 -0.296 0.000 0.878 44 T HN 2.146 nan 8.240 nan 0.000 0.479 45 F N 2.078 121.972 119.950 -0.094 0.000 2.166 45 F HA -0.186 4.341 4.527 0.000 0.000 0.274 45 F C 0.057 175.834 175.800 -0.037 0.000 1.057 45 F CA -0.523 57.433 58.000 -0.074 0.000 1.006 45 F CB -2.986 35.971 39.000 -0.070 0.000 1.376 45 F HN 0.426 nan 8.300 nan 0.000 0.773 46 T N 0.107 114.654 114.554 -0.011 0.000 2.923 46 T HA 0.236 4.586 4.350 0.000 0.000 0.309 46 T C -0.103 174.574 174.700 -0.038 0.000 1.059 46 T CA 0.328 62.396 62.100 -0.053 0.000 1.133 46 T CB 1.373 70.242 68.868 0.002 0.000 1.053 46 T HN 0.894 nan 8.240 nan 0.000 0.530 47 K N 1.964 122.317 120.400 -0.078 0.000 2.267 47 K HA 0.583 4.903 4.320 0.000 0.000 0.246 47 K C -0.900 175.688 176.600 -0.021 0.000 0.954 47 K CA -1.027 55.233 56.287 -0.046 0.000 0.824 47 K CB 1.736 34.184 32.500 -0.086 0.000 1.167 47 K HN 0.575 nan 8.250 nan 0.000 0.431 48 V N 3.646 123.560 119.914 -0.000 0.000 2.572 48 V HA 0.129 4.249 4.120 0.000 0.000 0.291 48 V C -0.170 175.920 176.094 -0.008 0.000 1.039 48 V CA -0.130 62.171 62.300 0.002 0.000 1.055 48 V CB 0.674 32.503 31.823 0.010 0.000 0.969 48 V HN 0.765 nan 8.190 nan 0.000 0.482 49 N N 3.982 122.677 118.700 -0.009 0.000 3.040 49 N HA 0.285 5.025 4.740 0.000 0.000 0.305 49 N C 0.245 175.751 175.510 -0.007 0.000 1.611 49 N CA -0.328 52.714 53.050 -0.013 0.000 1.049 49 N CB -0.206 38.270 38.487 -0.018 0.000 1.342 49 N HN 0.803 nan 8.380 nan 0.000 0.497 50 N N -0.055 118.644 118.700 -0.003 0.000 2.681 50 N HA -0.280 4.460 4.740 0.000 0.000 0.250 50 N C -0.179 175.331 175.510 0.001 0.000 1.133 50 N CA 1.036 54.086 53.050 -0.000 0.000 0.732 50 N CB -0.393 38.093 38.487 -0.002 0.000 1.107 50 N HN 0.495 nan 8.380 nan 0.000 0.559 51 Q N -1.926 117.874 119.800 0.001 0.000 2.190 51 Q HA 0.579 4.919 4.340 0.000 0.000 0.434 51 Q C -1.562 174.440 176.000 0.004 0.000 0.453 51 Q CA -0.636 55.168 55.803 0.002 0.000 1.039 51 Q CB 0.541 29.279 28.738 0.000 0.000 0.779 51 Q HN 0.109 nan 8.270 nan 0.000 0.345 52 L N 1.935 123.160 121.223 0.004 0.000 2.322 52 L HA 0.652 4.992 4.340 0.000 0.000 0.269 52 L C -1.018 175.854 176.870 0.003 0.000 1.012 52 L CA -0.945 53.899 54.840 0.007 0.000 0.815 52 L CB 1.494 43.559 42.059 0.010 0.000 1.295 52 L HN 0.606 nan 8.230 nan 0.000 0.438 53 I N 0.699 121.273 120.570 0.007 0.000 2.496 53 I HA 0.536 4.706 4.170 0.000 0.000 0.285 53 I C -0.607 175.511 176.117 0.003 0.000 1.080 53 I CA -0.198 61.105 61.300 0.004 0.000 1.404 53 I CB 0.617 38.626 38.000 0.015 0.000 1.403 53 I HN 0.582 nan 8.210 nan 0.000 0.539 54 K N 5.005 125.399 120.400 -0.010 0.000 2.582 54 K HA 0.665 4.985 4.320 0.000 0.000 0.259 54 K C -1.939 174.645 176.600 -0.027 0.000 0.973 54 K CA -0.390 55.892 56.287 -0.008 0.000 0.880 54 K CB 1.853 34.352 32.500 -0.003 0.000 1.310 54 K HN 0.600 nan 8.250 nan 0.000 0.443 55 V N 1.405 121.302 119.914 -0.027 0.000 3.049 55 V HA 0.954 5.074 4.120 0.000 0.000 0.309 55 V C -0.937 175.126 176.094 -0.052 0.000 1.148 55 V CA -0.923 61.341 62.300 -0.061 0.000 0.990 55 V CB 2.007 33.765 31.823 -0.108 0.000 1.039 55 V HN 0.855 nan 8.190 nan 0.000 0.430 56 A N 1.506 124.273 122.820 -0.087 0.000 2.401 56 A HA 0.929 5.249 4.320 0.000 0.000 0.310 56 A C -1.226 176.260 177.584 -0.164 0.000 1.075 56 A CA -0.732 51.251 52.037 -0.089 0.000 0.746 56 A CB 2.102 21.046 19.000 -0.093 0.000 1.277 56 A HN 1.181 nan 8.150 nan 0.000 0.425 57 V N 2.659 122.479 119.914 -0.157 0.000 2.581 57 V HA 0.400 4.520 4.120 0.000 0.000 0.303 57 V C -0.443 175.507 176.094 -0.239 0.000 1.041 57 V CA -0.768 61.424 62.300 -0.179 0.000 0.907 57 V CB 1.415 33.176 31.823 -0.104 0.000 0.994 57 V HN 0.911 nan 8.190 nan 0.000 0.442 58 H N 5.288 124.285 119.070 -0.122 0.000 3.091 58 H HA 0.188 4.744 4.556 0.000 0.000 0.289 58 H C -0.022 175.193 175.328 -0.188 0.000 0.995 58 H CA 0.901 56.869 56.048 -0.134 0.000 1.461 58 H CB 0.606 30.318 29.762 -0.085 0.000 1.510 58 H HN 0.761 nan 8.280 nan 0.000 0.546 59 N N 0.830 119.399 118.700 -0.220 0.000 3.506 59 N HA 0.370 5.110 4.740 0.000 0.000 0.331 59 N C 0.406 175.789 175.510 -0.212 0.000 1.631 59 N CA -0.091 52.781 53.050 -0.297 0.000 0.786 59 N CB 1.088 39.191 38.487 -0.640 0.000 2.023 59 N HN 0.485 nan 8.380 nan 0.000 0.621 60 G N -1.371 107.386 108.800 -0.072 0.000 3.182 60 G HA2 0.499 4.459 3.960 0.000 0.000 0.167 60 G HA3 0.499 4.459 3.960 0.000 0.000 0.167 60 G C 0.268 175.328 174.900 0.267 0.000 1.537 60 G CA 0.123 45.275 45.100 0.086 0.000 1.046 60 G HN 0.596 nan 8.290 nan 0.000 0.580 61 G N -0.983 107.951 108.800 0.224 0.000 3.182 61 G HA2 0.397 4.357 3.960 0.000 0.000 0.167 61 G HA3 0.397 4.357 3.960 0.000 0.000 0.167 61 G C -0.034 174.921 174.900 0.092 0.000 1.537 61 G CA -0.510 44.689 45.100 0.166 0.000 1.046 61 G HN 0.442 nan 8.290 nan 0.000 0.580 62 R N 1.252 121.758 120.500 0.009 0.000 2.449 62 R HA 0.178 4.518 4.340 0.000 0.000 0.296 62 R C 0.601 176.896 176.300 -0.007 0.000 1.047 62 R CA 0.799 56.872 56.100 -0.046 0.000 1.018 62 R CB 0.469 30.749 30.300 -0.033 0.000 0.962 62 R HN 0.812 nan 8.270 nan 0.000 0.428 63 K N 3.311 123.691 120.400 -0.035 0.000 3.550 63 K HA -0.184 4.136 4.320 0.000 0.000 0.242 63 K C 1.192 177.814 176.600 0.037 0.000 2.412 63 K CA 1.032 57.331 56.287 0.019 0.000 1.360 63 K CB -1.152 31.387 32.500 0.065 0.000 2.565 63 K HN 0.674 nan 8.250 nan 0.000 0.328 64 H N 2.428 121.527 119.070 0.048 0.000 2.363 64 H HA 0.271 4.827 4.556 0.000 0.000 0.301 64 H C 1.921 177.285 175.328 0.060 0.000 1.074 64 H CA 1.911 58.005 56.048 0.077 0.000 1.354 64 H CB -0.252 29.553 29.762 0.071 0.000 1.397 64 H HN 0.056 nan 8.280 nan 0.000 0.516 65 V N 1.117 120.460 119.914 -0.950 0.000 2.392 65 V HA -0.160 3.960 4.120 0.000 0.000 0.249 65 V C 1.799 177.719 176.094 -0.291 0.000 1.059 65 V CA 1.379 63.231 62.300 -0.748 0.000 1.051 65 V CB -1.078 30.456 31.823 -0.483 0.000 0.658 65 V HN 0.714 nan 8.190 nan 0.000 0.455 66 A N 0.180 122.888 122.820 -0.186 0.000 2.671 66 A HA 0.679 4.999 4.320 0.000 0.000 0.306 66 A C 0.283 177.799 177.584 -0.115 0.000 1.473 66 A CA 0.696 52.662 52.037 -0.119 0.000 1.155 66 A CB -0.898 18.050 19.000 -0.086 0.000 1.123 66 A HN 1.354 nan 8.150 nan 0.000 0.545 67 A N 2.335 125.092 122.820 -0.106 0.000 2.593 67 A HA 0.436 4.756 4.320 0.000 0.000 0.445 67 A C 0.318 177.935 177.584 0.055 0.000 0.678 67 A CA -0.397 51.588 52.037 -0.086 0.000 0.490 67 A CB -0.915 18.061 19.000 -0.040 0.000 2.267 67 A HN 2.181 nan 8.150 nan 0.000 0.428 68 L N -1.812 119.517 121.223 0.176 0.000 3.976 68 L HA -0.243 4.097 4.340 0.000 0.000 0.418 68 L C 0.441 177.343 176.870 0.053 0.000 1.177 68 L CA 2.509 57.435 54.840 0.142 0.000 0.968 68 L CB -3.058 39.114 42.059 0.188 0.000 1.933 68 L HN 1.141 nan 8.230 nan 0.000 0.976 69 R N -0.585 119.925 120.500 0.016 0.000 3.350 69 R HA 0.090 4.430 4.340 0.000 0.000 0.148 69 R C 2.024 178.319 176.300 -0.008 0.000 0.732 69 R CA 0.922 57.016 56.100 -0.009 0.000 1.152 69 R CB -0.324 29.952 30.300 -0.040 0.000 1.613 69 R HN 0.531 nan 8.270 nan 0.000 0.529 70 T N -0.220 114.319 114.554 -0.025 0.000 2.821 70 T HA -0.055 4.295 4.350 0.000 0.000 0.267 70 T C 2.014 176.714 174.700 -0.001 0.000 1.046 70 T CA 1.316 63.396 62.100 -0.034 0.000 1.139 70 T CB -0.466 68.353 68.868 -0.081 0.000 0.871 70 T HN -0.058 nan 8.240 nan 0.000 0.454 71 V N 1.826 121.764 119.914 0.041 0.000 2.407 71 V HA -0.128 3.992 4.120 0.000 0.000 0.248 71 V C 2.913 179.041 176.094 0.056 0.000 1.055 71 V CA 1.558 63.910 62.300 0.087 0.000 1.049 71 V CB -0.571 31.349 31.823 0.160 0.000 0.662 71 V HN 0.401 nan 8.190 nan 0.000 0.455 72 K N 1.038 121.463 120.400 0.041 0.000 2.057 72 K HA -0.138 4.182 4.320 0.000 0.000 0.207 72 K C 2.494 179.108 176.600 0.022 0.000 1.049 72 K CA 1.880 58.185 56.287 0.030 0.000 0.931 72 K CB -0.758 31.754 32.500 0.021 0.000 0.714 72 K HN 0.687 nan 8.250 nan 0.000 0.440 73 S N 1.016 116.723 115.700 0.012 0.000 2.406 73 S HA -0.025 4.445 4.470 0.000 0.000 0.228 73 S C 2.063 176.665 174.600 0.003 0.000 1.020 73 S CA 0.400 58.602 58.200 0.004 0.000 0.965 73 S CB -0.221 62.973 63.200 -0.010 0.000 0.798 73 S HN 0.038 nan 8.310 nan 0.000 0.488 74 L N 2.238 123.467 121.223 0.009 0.000 2.017 74 L HA 0.084 4.424 4.340 0.000 0.000 0.208 74 L C 1.775 178.657 176.870 0.021 0.000 1.073 74 L CA 1.218 56.064 54.840 0.011 0.000 0.745 74 L CB -1.617 40.456 42.059 0.022 0.000 0.894 74 L HN 0.465 nan 8.230 nan 0.000 0.432 75 V N -2.261 117.672 119.914 0.031 0.000 3.385 75 V HA 0.224 4.344 4.120 0.000 0.000 0.301 75 V C 1.277 177.390 176.094 0.031 0.000 1.082 75 V CA -0.159 62.162 62.300 0.034 0.000 1.085 75 V CB 0.762 32.607 31.823 0.038 0.000 1.152 75 V HN 0.499 nan 8.190 nan 0.000 0.465 76 D N 0.109 120.531 120.400 0.037 0.000 2.946 76 D HA -0.228 4.412 4.640 0.000 0.000 0.202 76 D C 0.032 176.363 176.300 0.051 0.000 1.068 76 D CA 1.774 55.798 54.000 0.041 0.000 1.011 76 D CB -1.459 39.361 40.800 0.033 0.000 1.105 76 D HN 1.159 nan 8.370 nan 0.000 0.425 77 N N -0.921 117.805 118.700 0.043 0.000 2.732 77 N HA 0.393 5.133 4.740 0.000 0.000 0.230 77 N C 0.270 175.801 175.510 0.035 0.000 1.487 77 N CA 0.504 53.576 53.050 0.037 0.000 0.765 77 N CB -0.041 38.432 38.487 -0.023 0.000 1.384 77 N HN 0.170 nan 8.380 nan 0.000 0.530 78 M N -1.261 118.375 119.600 0.060 0.000 1.513 78 M HA 0.299 4.779 4.480 0.000 0.000 0.292 78 M C -0.103 176.233 176.300 0.060 0.000 0.839 78 M CA 0.275 55.607 55.300 0.053 0.000 1.042 78 M CB -0.217 32.407 32.600 0.040 0.000 2.101 78 M HN -0.009 nan 8.290 nan 0.000 0.830 79 I N 2.189 122.795 120.570 0.061 0.000 2.233 79 I HA 0.000 4.171 4.170 0.000 0.000 0.243 79 I C 0.654 176.814 176.117 0.073 0.000 1.093 79 I CA 1.764 63.098 61.300 0.057 0.000 1.380 79 I CB -0.126 37.904 38.000 0.050 0.000 1.067 79 I HN 0.599 nan 8.210 nan 0.000 0.413 80 T N -0.846 113.774 114.554 0.110 0.000 3.145 80 T HA 0.636 4.986 4.350 0.000 0.000 0.348 80 T C 0.378 175.220 174.700 0.237 0.000 1.299 80 T CA -0.159 62.030 62.100 0.149 0.000 1.037 80 T CB 0.734 69.717 68.868 0.193 0.000 1.122 80 T HN 0.457 nan 8.240 nan 0.000 0.600 81 G N 0.467 109.365 108.800 0.163 0.000 4.362 81 G HA2 0.067 4.027 3.960 0.000 0.000 0.220 81 G HA3 0.067 4.027 3.960 0.000 0.000 0.220 81 G C 0.205 175.163 174.900 0.097 0.000 0.795 81 G CA 0.289 45.492 45.100 0.171 0.000 0.920 81 G HN 0.738 nan 8.290 nan 0.000 0.715 82 V N -0.241 119.716 119.914 0.071 0.000 3.251 82 V HA 0.534 4.654 4.120 0.000 0.000 0.239 82 V C 0.491 176.605 176.094 0.033 0.000 1.332 82 V CA 1.970 64.299 62.300 0.048 0.000 1.224 82 V CB 1.372 33.220 31.823 0.042 0.000 1.004 82 V HN 0.333 nan 8.190 nan 0.000 0.464 83 T N 2.407 116.979 114.554 0.030 0.000 2.812 83 T HA 0.439 4.789 4.350 0.000 0.000 0.282 83 T C -0.927 173.773 174.700 -0.001 0.000 0.990 83 T CA -0.125 61.982 62.100 0.012 0.000 0.960 83 T CB 0.585 69.459 68.868 0.010 0.000 0.948 83 T HN 0.772 nan 8.240 nan 0.000 0.438 84 K N 2.626 123.014 120.400 -0.020 0.000 6.012 84 K HA -0.102 4.218 4.320 0.000 0.000 0.567 84 K C 0.289 176.852 176.600 -0.062 0.000 1.451 84 K CA 0.614 56.869 56.287 -0.055 0.000 1.465 84 K CB -1.927 30.526 32.500 -0.079 0.000 1.828 84 K HN 0.740 nan 8.250 nan 0.000 0.335 85 G N 2.253 111.025 108.800 -0.046 0.000 2.525 85 G HA2 0.326 4.286 3.960 0.000 0.000 0.276 85 G HA3 0.326 4.286 3.960 0.000 0.000 0.276 85 G C -1.145 173.714 174.900 -0.069 0.000 1.388 85 G CA -0.689 44.415 45.100 0.007 0.000 1.050 85 G HN 0.542 nan 8.290 nan 0.000 0.520 86 Y N 0.016 120.310 120.300 -0.010 0.000 2.352 86 Y HA 0.479 5.029 4.550 0.000 0.000 0.339 86 Y C 0.501 176.339 175.900 -0.103 0.000 0.992 86 Y CA -0.488 57.578 58.100 -0.057 0.000 1.100 86 Y CB 2.022 40.516 38.460 0.056 0.000 1.192 86 Y HN 0.525 nan 8.280 nan 0.000 0.458 87 K N 2.316 122.584 120.400 -0.219 0.000 2.426 87 K HA 0.646 4.966 4.320 0.000 0.000 0.251 87 K C -2.126 174.133 176.600 -0.569 0.000 0.941 87 K CA -0.991 55.180 56.287 -0.193 0.000 0.808 87 K CB 2.195 34.629 32.500 -0.111 0.000 1.265 87 K HN 0.452 nan 8.250 nan 0.000 0.432 88 Y N 0.651 121.026 120.300 0.124 0.000 2.429 88 Y HA 0.463 5.013 4.550 0.000 0.000 0.342 88 Y C -0.454 175.496 175.900 0.084 0.000 1.004 88 Y CA -0.696 57.484 58.100 0.133 0.000 1.075 88 Y CB 2.681 41.207 38.460 0.110 0.000 1.214 88 Y HN 0.610 nan 8.280 nan 0.000 0.455 89 K N 3.940 124.466 120.400 0.210 0.000 2.535 89 K HA 0.749 5.069 4.320 0.000 0.000 0.250 89 K C -1.617 175.027 176.600 0.073 0.000 0.948 89 K CA -0.489 55.840 56.287 0.071 0.000 0.796 89 K CB 1.245 33.702 32.500 -0.072 0.000 1.216 89 K HN 0.835 nan 8.250 nan 0.000 0.432 90 M N 2.423 122.011 119.600 -0.021 0.000 2.755 90 M HA 0.262 4.742 4.480 0.000 0.000 0.276 90 M C -1.061 175.085 176.300 -0.258 0.000 1.129 90 M CA -0.779 54.479 55.300 -0.069 0.000 0.832 90 M CB 2.286 34.907 32.600 0.035 0.000 1.700 90 M HN 0.590 nan 8.290 nan 0.000 0.518 91 R N 0.524 120.895 120.500 -0.214 0.000 2.784 91 R HA 0.351 4.691 4.340 0.000 0.000 0.266 91 R C -1.473 174.653 176.300 -0.291 0.000 1.044 91 R CA 0.477 56.406 56.100 -0.285 0.000 1.151 91 R CB 0.441 30.701 30.300 -0.066 0.000 1.037 91 R HN 0.381 nan 8.270 nan 0.000 0.478 92 Y N -0.551 119.796 120.300 0.078 0.000 2.549 92 Y HA 0.665 5.215 4.550 0.000 0.000 0.339 92 Y C -0.135 175.809 175.900 0.074 0.000 1.053 92 Y CA -1.009 57.150 58.100 0.098 0.000 1.105 92 Y CB 1.765 40.276 38.460 0.086 0.000 1.258 92 Y HN 0.159 nan 8.280 nan 0.000 0.478 93 V N 1.092 121.172 119.914 0.277 0.000 2.532 93 V HA 0.136 4.256 4.120 0.000 0.000 0.261 93 V C -1.514 174.634 176.094 0.089 0.000 1.805 93 V CA -1.596 60.714 62.300 0.017 0.000 0.792 93 V CB 0.341 32.156 31.823 -0.013 0.000 1.343 93 V HN 0.918 nan 8.190 nan 0.000 0.443 94 Y N 1.518 121.816 120.300 -0.004 0.000 2.940 94 Y HA 0.917 5.467 4.550 0.000 0.000 0.310 94 Y C 0.322 176.095 175.900 -0.211 0.000 1.629 94 Y CA -0.623 57.440 58.100 -0.062 0.000 1.094 94 Y CB 0.044 38.502 38.460 -0.003 0.000 2.429 94 Y HN 1.252 nan 8.280 nan 0.000 0.392 95 A N 0.378 123.271 122.820 0.120 0.000 2.339 95 A HA 0.217 4.537 4.320 0.000 0.000 0.272 95 A C -0.488 176.673 177.584 -0.705 0.000 1.182 95 A CA 0.193 52.009 52.037 -0.369 0.000 0.819 95 A CB -1.004 17.887 19.000 -0.182 0.000 1.115 95 A HN 0.767 nan 8.150 nan 0.000 0.512 96 H N -0.962 117.905 119.070 -0.338 0.000 3.073 96 H HA 0.270 4.826 4.556 0.000 0.000 0.340 96 H C 0.067 174.541 175.328 -1.424 0.000 1.054 96 H CA 1.615 57.346 56.048 -0.528 0.000 1.372 96 H CB -0.388 29.254 29.762 -0.200 0.000 1.314 96 H HN 0.976 nan 8.280 nan 0.000 0.603 97 F N -1.524 118.504 119.950 0.130 0.000 2.018 97 F HA -0.197 4.330 4.527 0.000 0.000 0.384 97 F C -2.937 172.846 175.800 -0.028 0.000 1.147 97 F CA -1.335 56.699 58.000 0.058 0.000 1.245 97 F CB -1.647 37.395 39.000 0.070 0.000 1.982 97 F HN 0.338 nan 8.300 nan 0.000 0.729 98 P HA 0.434 nan 4.420 nan 0.000 0.274 98 P C -0.087 177.239 177.300 0.044 0.000 1.260 98 P CA -0.393 62.622 63.100 -0.142 0.000 0.793 98 P CB 1.321 32.970 31.700 -0.084 0.000 1.048 99 I N 0.557 121.131 120.570 0.007 0.000 2.525 99 I HA 0.304 4.474 4.170 0.000 0.000 0.301 99 I C -0.446 175.659 176.117 -0.019 0.000 0.992 99 I CA -0.915 60.477 61.300 0.154 0.000 1.162 99 I CB 1.179 39.355 38.000 0.294 0.000 1.332 99 I HN 0.119 nan 8.210 nan 0.000 0.458 100 N N 6.381 125.057 118.700 -0.039 0.000 2.444 100 N HA 0.369 5.109 4.740 0.000 0.000 0.262 100 N C -1.212 174.230 175.510 -0.114 0.000 0.974 100 N CA -0.261 52.732 53.050 -0.095 0.000 0.933 100 N CB 2.089 40.529 38.487 -0.079 0.000 1.137 100 N HN 0.256 nan 8.380 nan 0.000 0.498 101 V N 3.606 123.392 119.914 -0.212 0.000 2.555 101 V HA 0.574 4.694 4.120 0.000 0.000 0.302 101 V C -0.164 175.861 176.094 -0.116 0.000 1.038 101 V CA -0.780 61.411 62.300 -0.183 0.000 0.887 101 V CB 1.731 33.315 31.823 -0.398 0.000 0.991 101 V HN 0.804 nan 8.190 nan 0.000 0.434 102 N N 4.265 122.949 118.700 -0.026 0.000 3.043 102 N HA 0.466 5.206 4.740 0.000 0.000 0.243 102 N C -1.494 174.039 175.510 0.038 0.000 1.347 102 N CA -0.731 52.313 53.050 -0.009 0.000 0.896 102 N CB 2.717 41.172 38.487 -0.054 0.000 1.501 102 N HN 0.644 nan 8.380 nan 0.000 0.504 103 I N -1.728 118.873 120.570 0.052 0.000 2.465 103 I HA 0.711 4.881 4.170 0.000 0.000 0.291 103 I C -0.839 175.327 176.117 0.081 0.000 1.014 103 I CA -1.010 60.342 61.300 0.086 0.000 1.093 103 I CB 1.910 39.975 38.000 0.108 0.000 1.267 103 I HN 0.336 nan 8.210 nan 0.000 0.431 104 V N 4.305 124.298 119.914 0.132 0.000 2.994 104 V HA 0.401 4.522 4.120 0.000 0.000 0.318 104 V C 0.201 176.411 176.094 0.194 0.000 1.085 104 V CA -0.494 61.907 62.300 0.168 0.000 0.998 104 V CB 1.916 33.871 31.823 0.221 0.000 1.063 104 V HN 0.935 nan 8.190 nan 0.000 0.447 105 E N 3.638 123.927 120.200 0.148 0.000 2.465 105 E HA 0.139 4.489 4.350 0.000 0.000 0.260 105 E C -0.324 176.213 176.600 -0.105 0.000 0.980 105 E CA 0.362 56.783 56.400 0.036 0.000 0.927 105 E CB 0.181 29.885 29.700 0.008 0.000 0.934 105 E HN 0.725 nan 8.360 nan 0.000 0.459 106 K N 2.901 123.219 120.400 -0.136 0.000 7.455 106 K HA -0.144 4.176 4.320 0.000 0.000 0.613 106 K C 0.292 176.790 176.600 -0.171 0.000 2.565 106 K CA 1.012 57.141 56.287 -0.264 0.000 1.987 106 K CB -0.653 31.494 32.500 -0.589 0.000 2.328 106 K HN 0.669 nan 8.250 nan 0.000 0.309 107 D N 1.603 121.938 120.400 -0.109 0.000 2.183 107 D HA -0.002 4.638 4.640 0.000 0.000 0.203 107 D C 1.119 177.467 176.300 0.080 0.000 0.969 107 D CA 1.216 55.221 54.000 0.007 0.000 0.842 107 D CB -0.736 40.061 40.800 -0.004 0.000 0.957 107 D HN 0.770 nan 8.370 nan 0.000 0.484 108 G N 0.867 109.652 108.800 -0.026 0.000 2.852 108 G HA2 0.194 4.154 3.960 0.000 0.000 0.228 108 G HA3 0.194 4.154 3.960 0.000 0.000 0.228 108 G C 0.374 175.615 174.900 0.568 0.000 1.227 108 G CA 0.581 45.800 45.100 0.199 0.000 0.854 108 G HN 0.534 nan 8.290 nan 0.000 0.573 109 A N 1.133 124.165 122.820 0.353 0.000 2.520 109 A HA 0.499 4.819 4.320 0.000 0.000 0.235 109 A C 1.247 178.884 177.584 0.087 0.000 1.065 109 A CA 0.803 52.956 52.037 0.194 0.000 0.764 109 A CB -0.094 18.967 19.000 0.102 0.000 1.002 109 A HN 2.167 nan 8.150 nan 0.000 0.502 110 K N -0.788 119.588 120.400 -0.040 0.000 3.071 110 K HA -0.218 4.102 4.320 0.000 0.000 0.265 110 K C -0.665 175.643 176.600 -0.487 0.000 1.060 110 K CA 2.320 58.472 56.287 -0.225 0.000 0.767 110 K CB -2.997 29.339 32.500 -0.274 0.000 1.241 110 K HN 0.503 nan 8.250 nan 0.000 0.486 111 F N -0.193 119.767 119.950 0.017 0.000 1.996 111 F HA 0.452 4.979 4.527 0.000 0.000 0.222 111 F C 0.807 176.619 175.800 0.021 0.000 1.203 111 F CA -0.657 57.352 58.000 0.015 0.000 1.296 111 F CB -0.091 38.919 39.000 0.016 0.000 1.782 111 F HN -0.085 nan 8.300 nan 0.000 0.334 112 I N 3.613 124.345 120.570 0.269 0.000 2.919 112 I HA -0.069 4.101 4.170 0.000 0.000 0.303 112 I C 1.118 177.305 176.117 0.117 0.000 1.221 112 I CA -0.093 61.302 61.300 0.158 0.000 1.444 112 I CB -0.670 37.409 38.000 0.131 0.000 1.331 112 I HN 0.493 nan 8.210 nan 0.000 0.572 113 E N 7.499 127.756 120.200 0.095 0.000 4.421 113 E HA -0.010 4.340 4.350 0.000 0.000 0.565 113 E C 0.212 176.855 176.600 0.072 0.000 1.516 113 E CA -0.024 56.414 56.400 0.063 0.000 3.748 113 E CB -0.496 29.237 29.700 0.054 0.000 1.150 113 E HN 0.653 nan 8.360 nan 0.000 0.387 114 V N -3.501 116.446 119.914 0.056 0.000 3.605 114 V HA -0.221 3.899 4.120 0.000 0.000 0.515 114 V C 0.107 176.211 176.094 0.018 0.000 0.682 114 V CA 1.545 63.889 62.300 0.074 0.000 2.069 114 V CB -1.145 30.786 31.823 0.179 0.000 2.488 114 V HN 1.067 nan 8.190 nan 0.000 0.512 115 R N 2.768 123.198 120.500 -0.118 0.000 2.732 115 R HA 0.452 4.793 4.340 0.000 0.000 0.099 115 R C 0.494 176.357 176.300 -0.728 0.000 0.977 115 R CA -0.284 55.651 56.100 -0.275 0.000 0.796 115 R CB 0.605 30.800 30.300 -0.174 0.000 0.680 115 R HN 0.913 nan 8.270 nan 0.000 0.360 116 N N 1.516 119.920 118.700 -0.494 0.000 2.394 116 N HA -0.051 4.689 4.740 0.000 0.000 0.282 116 N C 0.063 175.277 175.510 -0.493 0.000 1.351 116 N CA -0.136 52.614 53.050 -0.499 0.000 0.936 116 N CB 0.168 38.620 38.487 -0.058 0.000 1.274 116 N HN 0.199 nan 8.380 nan 0.000 0.489 117 F N 1.088 121.085 119.950 0.078 0.000 2.009 117 F HA -0.159 4.368 4.527 0.000 0.000 0.293 117 F C 1.991 177.741 175.800 -0.084 0.000 1.156 117 F CA 0.527 58.516 58.000 -0.018 0.000 1.168 117 F CB -0.485 38.462 39.000 -0.088 0.000 0.981 117 F HN 0.334 nan 8.300 nan 0.000 0.475 118 L N -0.565 120.815 121.223 0.261 0.000 1.973 118 L HA 0.092 4.432 4.340 0.000 0.000 0.208 118 L C 1.480 178.710 176.870 0.601 0.000 1.073 118 L CA 2.108 57.075 54.840 0.213 0.000 0.746 118 L CB -1.835 40.398 42.059 0.290 0.000 0.891 118 L HN 0.481 nan 8.230 nan 0.000 0.433 119 G N -0.150 108.955 108.800 0.508 0.000 4.695 119 G HA2 0.109 4.069 3.960 0.000 0.000 0.229 119 G HA3 0.109 4.069 3.960 0.000 0.000 0.229 119 G C -0.736 174.157 174.900 -0.012 0.000 2.630 119 G CA -0.529 44.718 45.100 0.245 0.000 0.626 119 G HN 0.053 nan 8.290 nan 0.000 0.234 120 D N 0.749 121.113 120.400 -0.061 0.000 2.387 120 D HA 0.419 5.059 4.640 0.000 0.000 0.255 120 D C 0.305 176.552 176.300 -0.089 0.000 1.081 120 D CA -0.086 53.951 54.000 0.062 0.000 0.994 120 D CB 1.635 42.739 40.800 0.506 0.000 1.127 120 D HN 0.142 nan 8.370 nan 0.000 0.513 121 K N 0.496 120.914 120.400 0.030 0.000 2.098 121 K HA 0.400 4.720 4.320 0.000 0.000 0.261 121 K C -0.352 176.297 176.600 0.082 0.000 0.987 121 K CA -0.628 55.657 56.287 -0.003 0.000 0.916 121 K CB 1.131 33.633 32.500 0.003 0.000 1.039 121 K HN 0.335 nan 8.250 nan 0.000 0.455 122 K N 1.080 121.504 120.400 0.041 0.000 5.875 122 K HA -0.143 4.177 4.320 0.000 0.000 0.758 122 K C -1.466 175.240 176.600 0.177 0.000 2.396 122 K CA -0.122 56.223 56.287 0.095 0.000 1.789 122 K CB -0.127 32.444 32.500 0.119 0.000 2.723 122 K HN 0.429 nan 8.250 nan 0.000 0.169 123 I N 3.640 124.277 120.570 0.112 0.000 2.440 123 I HA 0.393 4.563 4.170 0.000 0.000 0.294 123 I C 0.239 176.479 176.117 0.204 0.000 0.995 123 I CA -0.028 61.349 61.300 0.128 0.000 1.306 123 I CB 1.440 39.459 38.000 0.031 0.000 1.407 123 I HN 0.366 nan 8.210 nan 0.000 0.501 124 R N 5.571 126.252 120.500 0.302 0.000 2.472 124 R HA 0.529 4.869 4.340 0.000 0.000 0.294 124 R C -1.593 174.788 176.300 0.135 0.000 1.243 124 R CA -0.755 55.452 56.100 0.178 0.000 1.023 124 R CB 0.327 30.677 30.300 0.084 0.000 1.157 124 R HN 0.847 nan 8.270 nan 0.000 0.530 125 N N 2.021 120.783 118.700 0.103 0.000 2.555 125 N HA 0.555 5.295 4.740 0.000 0.000 0.265 125 N C -1.687 173.880 175.510 0.096 0.000 1.135 125 N CA -0.455 52.653 53.050 0.096 0.000 0.925 125 N CB 1.759 40.311 38.487 0.108 0.000 1.662 125 N HN 0.201 nan 8.380 nan 0.000 0.489 126 V N -0.609 119.351 119.914 0.076 0.000 3.314 126 V HA 0.695 4.815 4.120 0.000 0.000 0.285 126 V C -3.265 172.857 176.094 0.047 0.000 1.630 126 V CA -1.260 61.081 62.300 0.069 0.000 1.054 126 V CB 1.477 33.337 31.823 0.060 0.000 1.191 126 V HN 0.457 nan 8.190 nan 0.000 0.472 127 P HA 0.799 nan 4.420 nan 0.000 0.319 127 P C -1.465 175.853 177.300 0.031 0.000 1.291 127 P CA -0.827 62.292 63.100 0.031 0.000 0.817 127 P CB 1.802 33.511 31.700 0.015 0.000 1.349 128 V N 0.315 120.241 119.914 0.019 0.000 2.769 128 V HA 0.448 4.568 4.120 0.000 0.000 0.312 128 V C 0.567 176.668 176.094 0.011 0.000 1.061 128 V CA -0.779 61.535 62.300 0.022 0.000 0.931 128 V CB 1.829 33.666 31.823 0.023 0.000 1.010 128 V HN 0.408 nan 8.190 nan 0.000 0.433 129 R N 1.713 122.223 120.500 0.017 0.000 2.574 129 R HA 0.180 4.520 4.340 0.000 0.000 0.266 129 R C 1.127 177.433 176.300 0.011 0.000 1.157 129 R CA -0.112 55.995 56.100 0.012 0.000 1.187 129 R CB 0.462 30.773 30.300 0.017 0.000 1.179 129 R HN 0.969 nan 8.270 nan 0.000 0.600 130 D N -0.349 120.056 120.400 0.008 0.000 2.087 130 D HA -0.103 4.537 4.640 0.000 0.000 0.192 130 D C 0.635 176.942 176.300 0.013 0.000 0.993 130 D CA 1.338 55.342 54.000 0.006 0.000 0.828 130 D CB -0.292 40.511 40.800 0.005 0.000 0.968 130 D HN 0.565 nan 8.370 nan 0.000 0.448 131 G N 0.256 109.070 108.800 0.023 0.000 3.764 131 G HA2 0.469 4.429 3.960 0.000 0.000 0.333 131 G HA3 0.469 4.429 3.960 0.000 0.000 0.333 131 G C -1.366 173.559 174.900 0.042 0.000 1.551 131 G CA -0.354 44.763 45.100 0.029 0.000 0.995 131 G HN 0.282 nan 8.290 nan 0.000 0.485 132 V N 0.972 120.913 119.914 0.045 0.000 2.962 132 V HA 0.883 5.003 4.120 0.000 0.000 0.313 132 V C -0.672 175.459 176.094 0.061 0.000 1.099 132 V CA -0.493 61.844 62.300 0.062 0.000 0.971 132 V CB 2.525 34.389 31.823 0.068 0.000 1.028 132 V HN 0.454 nan 8.190 nan 0.000 0.430 133 T N 6.056 120.652 114.554 0.071 0.000 2.829 133 T HA 0.636 4.987 4.350 0.000 0.000 0.280 133 T C -1.054 173.698 174.700 0.087 0.000 0.999 133 T CA -0.567 61.576 62.100 0.072 0.000 0.983 133 T CB 0.791 69.696 68.868 0.063 0.000 0.968 133 T HN 0.485 nan 8.240 nan 0.000 0.446 134 I N 4.446 125.076 120.570 0.101 0.000 2.359 134 I HA 0.434 4.604 4.170 0.000 0.000 0.284 134 I C 0.443 176.652 176.117 0.154 0.000 1.018 134 I CA -0.818 60.557 61.300 0.124 0.000 1.173 134 I CB 0.896 38.976 38.000 0.134 0.000 1.326 134 I HN 0.638 nan 8.210 nan 0.000 0.462 135 E N 5.358 125.637 120.200 0.132 0.000 2.385 135 E HA 0.632 4.982 4.350 0.000 0.000 0.254 135 E C -0.390 176.340 176.600 0.216 0.000 1.228 135 E CA -0.119 56.358 56.400 0.127 0.000 0.956 135 E CB 0.872 30.559 29.700 -0.022 0.000 1.116 135 E HN 0.399 nan 8.360 nan 0.000 0.507 136 F N -2.365 117.633 119.950 0.081 0.000 2.814 136 F HA 0.634 5.161 4.527 0.000 0.000 0.353 136 F C -0.069 175.802 175.800 0.119 0.000 1.177 136 F CA -1.424 56.645 58.000 0.113 0.000 1.036 136 F CB 0.074 39.120 39.000 0.075 0.000 1.455 136 F HN 0.264 nan 8.300 nan 0.000 0.520 137 S N -0.675 115.224 115.700 0.333 0.000 2.572 137 S HA 0.143 4.613 4.470 0.000 0.000 0.279 137 S C 0.878 175.497 174.600 0.032 0.000 1.341 137 S CA 0.193 58.518 58.200 0.208 0.000 1.043 137 S CB 1.055 64.436 63.200 0.301 0.000 0.887 137 S HN 0.972 nan 8.310 nan 0.000 0.516 138 T N 2.361 116.909 114.554 -0.010 0.000 2.777 138 T HA -0.025 4.325 4.350 0.000 0.000 0.266 138 T C 0.763 175.491 174.700 0.046 0.000 1.040 138 T CA 1.564 63.642 62.100 -0.036 0.000 1.141 138 T CB -0.624 68.222 68.868 -0.036 0.000 0.868 138 T HN 0.756 nan 8.240 nan 0.000 0.444 139 N N -0.724 118.023 118.700 0.077 0.000 3.084 139 N HA 0.327 5.067 4.740 0.000 0.000 0.336 139 N C 1.559 177.132 175.510 0.105 0.000 1.391 139 N CA 0.285 53.382 53.050 0.078 0.000 0.712 139 N CB 0.415 38.934 38.487 0.054 0.000 1.248 139 N HN 0.010 nan 8.380 nan 0.000 0.545 140 V N -2.012 117.943 119.914 0.070 0.000 2.233 140 V HA 0.059 4.179 4.120 0.000 0.000 0.247 140 V C -0.050 176.079 176.094 0.059 0.000 1.050 140 V CA 1.461 63.793 62.300 0.053 0.000 1.010 140 V CB -0.457 31.379 31.823 0.023 0.000 0.637 140 V HN 0.365 nan 8.190 nan 0.000 0.444 141 K N 1.310 121.747 120.400 0.062 0.000 2.592 141 K HA 0.339 4.659 4.320 0.000 0.000 0.265 141 K C -1.515 175.199 176.600 0.190 0.000 1.006 141 K CA 0.531 56.863 56.287 0.075 0.000 0.907 141 K CB 1.587 34.014 32.500 -0.123 0.000 1.309 141 K HN 0.798 nan 8.250 nan 0.000 0.452 142 D N 1.002 121.601 120.400 0.331 0.000 3.181 142 D HA 0.065 4.705 4.640 0.000 0.000 0.285 142 D C -0.298 176.095 176.300 0.154 0.000 1.636 142 D CA -0.188 53.972 54.000 0.266 0.000 0.848 142 D CB 0.136 41.006 40.800 0.116 0.000 1.521 142 D HN 0.513 nan 8.370 nan 0.000 0.485 143 E N -0.377 119.946 120.200 0.205 0.000 2.419 143 E HA 0.488 4.838 4.350 0.000 0.000 0.285 143 E C -2.103 174.462 176.600 -0.058 0.000 1.079 143 E CA -0.812 55.548 56.400 -0.067 0.000 0.864 143 E CB 1.757 31.436 29.700 -0.034 0.000 1.216 143 E HN 0.047 nan 8.360 nan 0.000 0.428 144 I N 2.937 123.381 120.570 -0.210 0.000 2.730 144 I HA 0.527 4.697 4.170 0.000 0.000 0.298 144 I C -1.755 174.345 176.117 -0.028 0.000 1.089 144 I CA -0.711 60.566 61.300 -0.037 0.000 1.041 144 I CB 2.108 40.079 38.000 -0.049 0.000 1.235 144 I HN 0.343 nan 8.210 nan 0.000 0.423 145 V N 6.976 126.902 119.914 0.021 0.000 2.588 145 V HA 0.561 4.681 4.120 0.000 0.000 0.304 145 V C -0.968 175.164 176.094 0.063 0.000 1.042 145 V CA -0.679 61.628 62.300 0.012 0.000 0.877 145 V CB 1.775 33.580 31.823 -0.029 0.000 0.996 145 V HN 0.408 nan 8.190 nan 0.000 0.425 146 L N 4.430 125.712 121.223 0.098 0.000 2.356 146 L HA 0.827 5.167 4.340 0.000 0.000 0.277 146 L C -0.012 176.946 176.870 0.148 0.000 0.996 146 L CA 0.004 54.924 54.840 0.134 0.000 0.822 146 L CB 1.675 43.837 42.059 0.172 0.000 1.256 146 L HN 0.915 nan 8.230 nan 0.000 0.413 147 S N 1.028 116.799 115.700 0.119 0.000 2.607 147 S HA 1.011 5.481 4.470 0.000 0.000 0.273 147 S C -0.506 174.161 174.600 0.110 0.000 1.148 147 S CA -0.314 57.955 58.200 0.114 0.000 0.833 147 S CB 2.918 66.148 63.200 0.050 0.000 1.130 147 S HN 1.054 nan 8.310 nan 0.000 0.470 148 G N 0.527 109.399 108.800 0.121 0.000 2.387 148 G HA2 0.349 4.309 3.960 0.000 0.000 0.294 148 G HA3 0.349 4.309 3.960 0.000 0.000 0.294 148 G C -0.372 174.596 174.900 0.114 0.000 1.509 148 G CA -0.742 44.418 45.100 0.099 0.000 0.806 148 G HN 0.510 nan 8.290 nan 0.000 0.546 149 N N -0.182 118.570 118.700 0.086 0.000 2.080 149 N HA -0.072 4.668 4.740 0.000 0.000 0.189 149 N C 1.713 177.281 175.510 0.097 0.000 1.036 149 N CA 1.629 54.731 53.050 0.087 0.000 0.846 149 N CB -0.239 38.284 38.487 0.060 0.000 1.015 149 N HN 0.744 nan 8.380 nan 0.000 0.423 150 S N 0.588 116.332 115.700 0.073 0.000 2.565 150 S HA 0.378 4.848 4.470 0.000 0.000 0.274 150 S C 0.073 174.708 174.600 0.058 0.000 1.309 150 S CA -0.792 57.441 58.200 0.055 0.000 1.043 150 S CB 1.944 65.163 63.200 0.033 0.000 0.939 150 S HN -0.064 nan 8.310 nan 0.000 0.504 151 V N 3.805 123.729 119.914 0.016 0.000 2.259 151 V HA 0.454 4.574 4.120 0.000 0.000 0.267 151 V C 0.585 176.648 176.094 -0.051 0.000 1.051 151 V CA 0.061 62.343 62.300 -0.030 0.000 0.830 151 V CB -0.766 30.949 31.823 -0.180 0.000 1.080 151 V HN 1.182 nan 8.190 nan 0.000 0.467 152 E N 2.103 122.284 120.200 -0.032 0.000 1.490 152 E HA -0.092 4.258 4.350 0.000 0.000 0.187 152 E C 0.088 176.676 176.600 -0.020 0.000 0.769 152 E CA 0.615 56.993 56.400 -0.037 0.000 1.080 152 E CB -0.491 29.194 29.700 -0.025 0.000 3.784 152 E HN 0.618 nan 8.360 nan 0.000 0.572 153 D N 1.136 121.534 120.400 -0.003 0.000 2.272 153 D HA -0.036 4.604 4.640 0.000 0.000 0.308 153 D C 1.810 178.122 176.300 0.019 0.000 1.104 153 D CA 1.066 55.070 54.000 0.007 0.000 0.939 153 D CB -0.221 40.591 40.800 0.019 0.000 1.733 153 D HN 0.164 nan 8.370 nan 0.000 0.517 154 V N 1.085 121.028 119.914 0.048 0.000 2.667 154 V HA -0.109 4.011 4.120 0.000 0.000 0.252 154 V C 2.604 178.717 176.094 0.030 0.000 1.065 154 V CA 2.151 64.510 62.300 0.099 0.000 1.083 154 V CB -0.996 30.950 31.823 0.204 0.000 0.692 154 V HN 0.348 nan 8.190 nan 0.000 0.468 155 S N 2.602 118.260 115.700 -0.070 0.000 2.335 155 S HA -0.215 4.255 4.470 0.000 0.000 0.216 155 S C 1.547 176.054 174.600 -0.154 0.000 1.032 155 S CA 1.177 59.241 58.200 -0.225 0.000 1.000 155 S CB -0.884 62.193 63.200 -0.204 0.000 0.928 155 S HN 0.766 nan 8.310 nan 0.000 0.434 156 Q N 1.739 121.489 119.800 -0.083 0.000 2.894 156 Q HA 0.471 4.811 4.340 0.000 0.000 0.358 156 Q C 0.185 176.170 176.000 -0.024 0.000 1.155 156 Q CA -0.202 55.568 55.803 -0.055 0.000 0.960 156 Q CB -0.602 28.110 28.738 -0.042 0.000 1.428 156 Q HN 0.592 nan 8.270 nan 0.000 0.437 157 N N 0.502 119.193 118.700 -0.014 0.000 2.663 157 N HA 0.146 4.886 4.740 0.000 0.000 0.250 157 N C -0.577 174.947 175.510 0.023 0.000 1.043 157 N CA 0.702 53.763 53.050 0.019 0.000 0.929 157 N CB 0.462 38.976 38.487 0.044 0.000 1.665 157 N HN 0.301 nan 8.380 nan 0.000 0.484 158 A N 1.306 124.136 122.820 0.016 0.000 2.650 158 A HA 0.715 5.035 4.320 0.000 0.000 0.320 158 A C -0.324 177.236 177.584 -0.040 0.000 1.466 158 A CA 0.279 52.327 52.037 0.018 0.000 1.099 158 A CB -0.722 18.324 19.000 0.078 0.000 1.136 158 A HN 0.680 nan 8.150 nan 0.000 0.532 159 A N 2.412 125.217 122.820 -0.025 0.000 2.405 159 A HA 0.396 4.716 4.320 0.000 0.000 0.665 159 A C 0.172 177.745 177.584 -0.017 0.000 0.185 159 A CA 0.157 52.177 52.037 -0.028 0.000 0.131 159 A CB -1.003 17.963 19.000 -0.057 0.000 3.838 159 A HN 2.014 nan 8.150 nan 0.000 0.535 160 D N -0.975 119.419 120.400 -0.010 0.000 3.012 160 D HA -0.184 4.456 4.640 0.000 0.000 0.222 160 D C 0.331 176.635 176.300 0.007 0.000 1.167 160 D CA 2.293 56.292 54.000 -0.002 0.000 0.854 160 D CB -1.288 39.510 40.800 -0.002 0.000 1.107 160 D HN 1.257 nan 8.370 nan 0.000 0.421 161 L N -1.710 119.512 121.223 -0.003 0.000 4.194 161 L HA 0.112 4.452 4.340 0.000 0.000 0.409 161 L C 1.896 178.741 176.870 -0.042 0.000 1.084 161 L CA -0.115 54.732 54.840 0.011 0.000 1.510 161 L CB 0.050 42.135 42.059 0.043 0.000 1.780 161 L HN -0.045 nan 8.230 nan 0.000 0.634 162 Q N 0.207 119.949 119.800 -0.096 0.000 2.387 162 Q HA -0.085 4.255 4.340 0.000 0.000 0.208 162 Q C 1.789 177.681 176.000 -0.181 0.000 0.935 162 Q CA 0.978 56.619 55.803 -0.271 0.000 0.891 162 Q CB 0.224 28.843 28.738 -0.197 0.000 1.007 162 Q HN 0.415 nan 8.270 nan 0.000 0.548 163 Q N 1.414 121.188 119.800 -0.043 0.000 2.224 163 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 163 Q C 1.285 177.281 176.000 -0.006 0.000 0.970 163 Q CA 1.204 57.013 55.803 0.009 0.000 0.865 163 Q CB -0.688 28.061 28.738 0.017 0.000 0.922 163 Q HN 0.468 nan 8.270 nan 0.000 0.445 164 I N -1.162 119.397 120.570 -0.018 0.000 3.702 164 I HA 0.215 4.385 4.170 0.000 0.000 0.305 164 I C 0.790 176.900 176.117 -0.011 0.000 1.346 164 I CA -0.796 60.499 61.300 -0.008 0.000 1.258 164 I CB -0.491 37.519 38.000 0.016 0.000 1.121 164 I HN 0.458 nan 8.210 nan 0.000 0.437 165 C N -1.453 117.836 119.300 -0.019 0.000 3.913 165 C HA 0.326 4.786 4.460 0.000 0.000 0.535 165 C C 1.369 176.385 174.990 0.045 0.000 1.470 165 C CA -0.411 58.609 59.018 0.004 0.000 2.358 165 C CB -0.531 27.202 27.740 -0.011 0.000 3.527 165 C HN 0.606 nan 8.230 nan 0.000 0.611 166 R N 2.427 122.974 120.500 0.078 0.000 2.566 166 R HA 0.308 4.648 4.340 0.000 0.000 0.273 166 R C -0.569 175.752 176.300 0.035 0.000 0.981 166 R CA 1.726 57.906 56.100 0.133 0.000 1.091 166 R CB 0.489 30.855 30.300 0.110 0.000 0.924 166 R HN 0.986 nan 8.270 nan 0.000 0.411 167 V N 2.808 122.746 119.914 0.041 0.000 2.760 167 V HA 0.531 4.651 4.120 0.000 0.000 0.309 167 V C -0.590 175.477 176.094 -0.046 0.000 1.077 167 V CA -1.209 61.027 62.300 -0.106 0.000 0.910 167 V CB 1.856 33.483 31.823 -0.327 0.000 1.008 167 V HN 0.918 nan 8.190 nan 0.000 0.424 168 R N 3.054 123.521 120.500 -0.056 0.000 2.233 168 R HA 0.655 4.995 4.340 0.000 0.000 0.334 168 R C -1.154 175.115 176.300 -0.052 0.000 1.037 168 R CA -0.331 55.756 56.100 -0.022 0.000 0.920 168 R CB 0.672 30.965 30.300 -0.012 0.000 1.137 168 R HN 0.864 nan 8.270 nan 0.000 0.492 169 N N 1.823 120.496 118.700 -0.046 0.000 2.451 169 N HA -0.046 4.694 4.740 0.000 0.000 0.233 169 N C 0.737 176.239 175.510 -0.013 0.000 1.718 169 N CA -0.271 52.744 53.050 -0.058 0.000 1.506 169 N CB -0.063 38.347 38.487 -0.127 0.000 1.111 169 N HN 0.362 nan 8.380 nan 0.000 1.023 170 K N 1.955 122.343 120.400 -0.020 0.000 1.969 170 K HA -0.075 4.245 4.320 0.000 0.000 0.216 170 K C -0.205 176.462 176.600 0.111 0.000 1.048 170 K CA 2.195 58.511 56.287 0.048 0.000 0.948 170 K CB -0.896 31.649 32.500 0.075 0.000 0.726 170 K HN 0.685 nan 8.250 nan 0.000 0.442 171 D N -1.136 119.406 120.400 0.238 0.000 2.886 171 D HA 0.037 4.677 4.640 0.000 0.000 0.248 171 D C -1.392 175.119 176.300 0.351 0.000 1.023 171 D CA -0.659 53.477 54.000 0.228 0.000 0.786 171 D CB -0.442 40.427 40.800 0.116 0.000 2.699 171 D HN 0.133 nan 8.370 nan 0.000 0.465 172 I N 1.647 122.309 120.570 0.153 0.000 2.337 172 I HA 0.631 4.801 4.170 0.000 0.000 0.291 172 I C 1.225 177.223 176.117 -0.198 0.000 1.046 172 I CA 0.702 61.862 61.300 -0.233 0.000 1.324 172 I CB 0.128 38.000 38.000 -0.213 0.000 1.409 172 I HN 0.763 nan 8.210 nan 0.000 0.494 173 R N 4.302 124.636 120.500 -0.277 0.000 2.014 173 R HA -0.110 4.230 4.340 0.000 0.000 0.028 173 R C 0.584 176.819 176.300 -0.110 0.000 0.822 173 R CA -0.053 55.963 56.100 -0.141 0.000 3.470 173 R CB -0.339 29.930 30.300 -0.051 0.000 0.756 173 R HN 0.383 nan 8.270 nan 0.000 0.574 174 K N 1.251 121.640 120.400 -0.019 0.000 2.001 174 K HA 0.040 4.360 4.320 0.000 0.000 0.208 174 K C 0.915 177.563 176.600 0.080 0.000 1.048 174 K CA 1.822 58.149 56.287 0.066 0.000 0.932 174 K CB -0.425 32.168 32.500 0.154 0.000 0.715 174 K HN 0.266 nan 8.250 nan 0.000 0.437 175 F N 0.531 120.487 119.950 0.010 0.000 2.443 175 F HA 0.521 5.048 4.527 0.000 0.000 0.335 175 F C -0.611 175.195 175.800 0.011 0.000 1.104 175 F CA -1.921 56.082 58.000 0.004 0.000 1.013 175 F CB 0.751 39.743 39.000 -0.013 0.000 1.136 175 F HN -0.174 nan 8.300 nan 0.000 0.470 176 L N 2.151 123.231 121.223 -0.238 0.000 2.480 176 L HA 0.525 4.865 4.340 0.000 0.000 0.253 176 L C -0.865 176.050 176.870 0.076 0.000 1.324 176 L CA -0.786 53.888 54.840 -0.278 0.000 0.916 176 L CB 0.030 41.972 42.059 -0.196 0.000 1.160 176 L HN 0.515 nan 8.230 nan 0.000 0.503 177 D N 1.168 121.667 120.400 0.166 0.000 2.360 177 D HA 0.714 5.354 4.640 0.000 0.000 0.289 177 D C 0.793 177.236 176.300 0.238 0.000 1.183 177 D CA 0.759 54.752 54.000 -0.012 0.000 1.082 177 D CB 0.257 40.742 40.800 -0.525 0.000 1.146 177 D HN 0.675 nan 8.370 nan 0.000 0.545 178 G N -0.291 108.594 108.800 0.142 0.000 2.829 178 G HA2 -0.078 3.882 3.960 0.000 0.000 0.628 178 G HA3 -0.078 3.882 3.960 0.000 0.000 0.628 178 G C -0.459 174.528 174.900 0.146 0.000 1.412 178 G CA -0.109 45.068 45.100 0.129 0.000 0.864 178 G HN 0.699 nan 8.290 nan 0.000 0.544 179 I N -2.638 117.835 120.570 -0.162 0.000 2.498 179 I HA 0.834 5.004 4.170 0.000 0.000 0.290 179 I C -1.070 174.689 176.117 -0.596 0.000 1.032 179 I CA -1.370 59.851 61.300 -0.132 0.000 1.073 179 I CB 2.088 40.123 38.000 0.059 0.000 1.251 179 I HN 0.532 nan 8.210 nan 0.000 0.426 180 Y N 4.083 124.404 120.300 0.034 0.000 2.462 180 Y HA 0.529 5.079 4.550 0.000 0.000 0.346 180 Y C -0.250 175.654 175.900 0.007 0.000 0.976 180 Y CA -1.039 57.076 58.100 0.025 0.000 1.044 180 Y CB 2.411 40.885 38.460 0.024 0.000 1.230 180 Y HN 0.481 nan 8.280 nan 0.000 0.455 181 V N 3.348 123.361 119.914 0.164 0.000 2.304 181 V HA 0.193 4.313 4.120 0.000 0.000 0.262 181 V C 0.232 176.427 176.094 0.168 0.000 1.061 181 V CA 0.420 62.803 62.300 0.138 0.000 0.872 181 V CB 0.276 32.181 31.823 0.137 0.000 1.077 181 V HN 0.988 nan 8.190 nan 0.000 0.480 182 S N 3.942 119.735 115.700 0.155 0.000 2.414 182 S HA -0.006 4.464 4.470 0.000 0.000 0.227 182 S C 0.777 175.458 174.600 0.135 0.000 1.022 182 S CA 0.613 58.888 58.200 0.125 0.000 0.958 182 S CB -0.242 63.013 63.200 0.093 0.000 0.797 182 S HN 0.919 nan 8.310 nan 0.000 0.493 183 H N 1.995 121.119 119.070 0.091 0.000 2.615 183 H HA 0.400 4.956 4.556 0.000 0.000 0.363 183 H C 0.114 175.559 175.328 0.195 0.000 1.148 183 H CA -0.011 56.092 56.048 0.091 0.000 1.401 183 H CB 0.454 30.238 29.762 0.038 0.000 1.461 183 H HN 0.101 nan 8.280 nan 0.000 0.588 184 K N 0.000 120.354 120.400 -0.076 0.000 2.780 184 K HA 0.000 4.320 4.320 0.000 0.000 0.191 184 K CA 0.000 56.424 56.287 0.228 0.000 0.838 184 K CB 0.000 32.575 32.500 0.125 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543