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 2pwj_1_E DATA FIRST_RESID 9 DATA SEQUENCE ILSAASNVSL QKARTWDEGV ESKFSTTPVN DIFKDKKVVI FGLPGAYTGV DATA SEQUENCE CSSKHVPPYK HNIDKFKAKG VDSVICVAIN DPYTVNAWAE KIQAKDAIEF DATA SEQUENCE YGDFDGSFHK SLELTTDLSA GLLGIRSERW SAYVVDGKVK ALNVEESPSD DATA SEQUENCE VKVSGAETIL GQI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.056 176.117 -0.102 0.000 1.063 9 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 9 I CB 0.000 37.955 38.000 -0.074 0.000 1.214 10 L N 1.356 122.520 121.223 -0.098 0.000 2.176 10 L HA -0.105 4.236 4.340 0.000 0.000 0.714 10 L C 0.398 177.187 176.870 -0.135 0.000 1.188 10 L CA 0.010 54.786 54.840 -0.107 0.000 1.421 10 L CB -0.944 41.050 42.059 -0.108 0.000 2.208 10 L HN 0.645 nan 8.230 nan 0.000 0.977 11 S N 1.171 116.797 115.700 -0.122 0.000 2.563 11 S HA 0.457 4.927 4.470 0.000 0.000 0.294 11 S C 0.980 175.488 174.600 -0.153 0.000 1.279 11 S CA 0.377 58.493 58.200 -0.141 0.000 1.069 11 S CB 0.778 63.914 63.200 -0.106 0.000 0.828 11 S HN 0.760 nan 8.310 nan 0.000 0.497 12 A N 3.613 126.312 122.820 -0.202 0.000 2.425 12 A HA 0.650 4.971 4.320 0.000 0.000 0.242 12 A C 1.032 178.540 177.584 -0.128 0.000 1.077 12 A CA 0.239 52.156 52.037 -0.199 0.000 0.781 12 A CB 0.151 18.976 19.000 -0.292 0.000 1.020 12 A HN 1.685 nan 8.150 nan 0.000 0.494 13 A N -0.343 122.420 122.820 -0.095 0.000 1.480 13 A HA 0.512 4.832 4.320 0.000 0.000 0.207 13 A C 0.550 178.118 177.584 -0.028 0.000 1.923 13 A CA 0.840 52.846 52.037 -0.051 0.000 1.531 13 A CB -0.091 18.880 19.000 -0.049 0.000 1.476 13 A HN 1.441 nan 8.150 nan 0.000 0.317 14 S N 0.694 116.370 115.700 -0.040 0.000 3.402 14 S HA 0.155 4.625 4.470 0.000 0.000 0.127 14 S C -0.665 173.908 174.600 -0.044 0.000 0.852 14 S CA 0.001 58.185 58.200 -0.026 0.000 0.823 14 S CB -0.862 62.333 63.200 -0.008 0.000 1.333 14 S HN 0.875 nan 8.310 nan 0.000 0.663 15 N N -0.718 117.940 118.700 -0.069 0.000 3.061 15 N HA 0.684 5.425 4.740 0.000 0.000 0.346 15 N C -0.649 174.800 175.510 -0.102 0.000 1.392 15 N CA -0.942 52.060 53.050 -0.080 0.000 0.762 15 N CB 0.410 38.842 38.487 -0.092 0.000 1.367 15 N HN -0.059 nan 8.380 nan 0.000 0.607 16 V N 1.404 121.254 119.914 -0.107 0.000 2.304 16 V HA 0.172 4.293 4.120 0.000 0.000 0.262 16 V C 0.701 176.695 176.094 -0.167 0.000 1.061 16 V CA -0.335 61.892 62.300 -0.122 0.000 0.872 16 V CB 0.021 31.791 31.823 -0.089 0.000 1.077 16 V HN 0.770 nan 8.190 nan 0.000 0.480 17 S N 4.196 119.752 115.700 -0.240 0.000 2.423 17 S HA -0.104 4.367 4.470 0.000 0.000 0.238 17 S C 1.102 175.559 174.600 -0.239 0.000 1.028 17 S CA 0.928 58.939 58.200 -0.316 0.000 1.000 17 S CB -0.338 62.550 63.200 -0.520 0.000 0.797 17 S HN 0.650 nan 8.310 nan 0.000 0.487 18 L N 2.418 123.534 121.223 -0.179 0.000 2.891 18 L HA -0.045 4.295 4.340 0.000 0.000 0.290 18 L C -0.098 176.728 176.870 -0.074 0.000 1.093 18 L CA 0.156 54.940 54.840 -0.093 0.000 1.108 18 L CB -0.539 41.487 42.059 -0.055 0.000 1.488 18 L HN 0.215 nan 8.230 nan 0.000 0.447 19 Q N 1.699 121.464 119.800 -0.059 0.000 2.304 19 Q HA 0.164 4.505 4.340 0.000 0.000 0.270 19 Q C 0.195 176.196 176.000 0.002 0.000 1.035 19 Q CA -0.540 55.235 55.803 -0.047 0.000 0.781 19 Q CB 1.884 30.567 28.738 -0.093 0.000 1.261 19 Q HN 0.186 nan 8.270 nan 0.000 0.444 20 K N 1.542 121.948 120.400 0.010 0.000 2.826 20 K HA -0.039 4.281 4.320 0.000 0.000 0.220 20 K C -0.069 176.567 176.600 0.060 0.000 0.914 20 K CA 0.290 56.597 56.287 0.034 0.000 0.997 20 K CB -0.306 32.212 32.500 0.029 0.000 0.829 20 K HN 0.660 nan 8.250 nan 0.000 0.469 21 A N 1.354 124.221 122.820 0.078 0.000 2.336 21 A HA 0.514 4.834 4.320 0.000 0.000 0.278 21 A C -0.063 177.572 177.584 0.086 0.000 1.371 21 A CA -0.304 51.800 52.037 0.112 0.000 0.842 21 A CB 0.474 19.573 19.000 0.165 0.000 1.363 21 A HN 0.526 nan 8.150 nan 0.000 0.517 22 R N -1.654 118.862 120.500 0.028 0.000 2.687 22 R HA 0.511 4.852 4.340 0.000 0.000 0.265 22 R C -1.425 174.473 176.300 -0.670 0.000 1.048 22 R CA 0.089 56.102 56.100 -0.145 0.000 0.884 22 R CB 0.005 30.344 30.300 0.064 0.000 1.258 22 R HN 0.947 nan 8.270 nan 0.000 0.469 23 T N -2.122 111.907 114.554 -0.875 0.000 2.910 23 T HA 0.778 5.129 4.350 0.000 0.000 0.287 23 T C 0.009 174.092 174.700 -1.027 0.000 1.050 23 T CA -0.654 60.558 62.100 -1.479 0.000 1.011 23 T CB 1.542 69.841 68.868 -0.948 0.000 1.195 23 T HN 0.721 nan 8.240 nan 0.000 0.540 24 W N -0.397 121.028 121.300 0.209 0.000 3.154 24 W HA 0.781 5.441 4.660 0.000 0.000 0.643 24 W C 0.414 176.920 176.519 -0.022 0.000 2.365 24 W CA -0.274 57.133 57.345 0.103 0.000 0.978 24 W CB 0.169 29.645 29.460 0.027 0.000 3.075 24 W HN 0.629 nan 8.180 nan 0.000 0.635 25 D N -2.556 117.901 120.400 0.094 0.000 1.422 25 D HA -0.139 4.501 4.640 0.000 0.000 0.858 25 D C 0.825 177.062 176.300 -0.105 0.000 0.332 25 D CA 0.619 54.556 54.000 -0.105 0.000 1.358 25 D CB -0.541 40.142 40.800 -0.194 0.000 1.120 25 D HN 0.380 nan 8.370 nan 0.000 0.376 26 E N 0.844 120.983 120.200 -0.101 0.000 4.145 26 E HA 0.564 4.914 4.350 0.000 0.000 0.483 26 E C 0.575 177.178 176.600 0.005 0.000 0.739 26 E CA -0.210 56.157 56.400 -0.054 0.000 2.968 26 E CB 0.502 30.189 29.700 -0.022 0.000 2.129 26 E HN 0.129 nan 8.360 nan 0.000 0.614 27 G N -0.652 108.203 108.800 0.091 0.000 4.613 27 G HA2 0.356 4.316 3.960 0.000 0.000 0.232 27 G HA3 0.356 4.316 3.960 0.000 0.000 0.232 27 G C -0.340 174.669 174.900 0.182 0.000 0.947 27 G CA -0.307 44.888 45.100 0.158 0.000 0.715 27 G HN 0.337 nan 8.290 nan 0.000 0.518 28 V N -1.023 119.110 119.914 0.365 0.000 5.925 28 V HA -0.208 3.912 4.120 0.000 0.000 0.321 28 V C 0.199 176.247 176.094 -0.077 0.000 0.499 28 V CA 1.129 63.421 62.300 -0.013 0.000 0.667 28 V CB -2.315 29.414 31.823 -0.156 0.000 0.336 28 V HN 0.740 nan 8.190 nan 0.000 1.132 29 E N 0.230 120.395 120.200 -0.059 0.000 2.109 29 E HA 0.533 4.883 4.350 0.000 0.000 0.278 29 E C 0.190 176.582 176.600 -0.347 0.000 0.954 29 E CA -0.349 55.963 56.400 -0.146 0.000 0.779 29 E CB 1.426 31.075 29.700 -0.084 0.000 1.093 29 E HN 0.445 nan 8.360 nan 0.000 0.401 30 S N 4.089 119.569 115.700 -0.366 0.000 2.443 30 S HA 0.039 4.509 4.470 0.000 0.000 0.284 30 S C 0.761 175.145 174.600 -0.359 0.000 1.206 30 S CA -0.063 57.821 58.200 -0.527 0.000 1.074 30 S CB 0.108 63.180 63.200 -0.214 0.000 0.963 30 S HN 0.694 nan 8.310 nan 0.000 0.501 31 K N 1.990 122.104 120.400 -0.477 0.000 1.796 31 K HA -0.035 4.286 4.320 0.000 0.000 0.105 31 K C 0.037 176.671 176.600 0.057 0.000 2.302 31 K CA 0.021 56.247 56.287 -0.102 0.000 1.130 31 K CB -0.616 31.838 32.500 -0.077 0.000 2.552 31 K HN 0.506 nan 8.250 nan 0.000 0.410 32 F N 3.060 123.038 119.950 0.047 0.000 3.057 32 F HA -0.266 4.261 4.527 0.000 0.000 0.287 32 F C 0.431 176.270 175.800 0.065 0.000 0.834 32 F CA 0.799 58.829 58.000 0.049 0.000 1.147 32 F CB -2.324 36.684 39.000 0.013 0.000 1.245 32 F HN 0.330 nan 8.300 nan 0.000 0.509 33 S N -0.048 115.746 115.700 0.157 0.000 2.579 33 S HA 0.582 5.052 4.470 0.000 0.000 0.275 33 S C 0.431 175.157 174.600 0.211 0.000 1.345 33 S CA 0.107 58.402 58.200 0.158 0.000 1.031 33 S CB 1.910 65.168 63.200 0.097 0.000 0.892 33 S HN 0.488 nan 8.310 nan 0.000 0.529 34 T N -1.231 113.473 114.554 0.249 0.000 2.888 34 T HA 0.679 5.029 4.350 0.000 0.000 0.288 34 T C -0.645 174.181 174.700 0.210 0.000 1.063 34 T CA -0.883 61.424 62.100 0.345 0.000 1.010 34 T CB 1.315 70.538 68.868 0.592 0.000 1.214 34 T HN 0.594 nan 8.240 nan 0.000 0.533 35 T N 3.081 117.730 114.554 0.159 0.000 2.791 35 T HA 0.535 4.885 4.350 0.000 0.000 0.288 35 T C -2.735 171.964 174.700 -0.001 0.000 0.999 35 T CA -1.002 61.145 62.100 0.078 0.000 0.952 35 T CB 1.174 70.114 68.868 0.120 0.000 0.938 35 T HN 0.426 nan 8.240 nan 0.000 0.444 36 P HA 0.043 nan 4.420 nan 0.000 0.268 36 P C 1.450 178.739 177.300 -0.018 0.000 1.204 36 P CA -0.449 62.661 63.100 0.016 0.000 0.768 36 P CB 0.573 32.297 31.700 0.040 0.000 0.842 37 V N 1.031 120.945 119.914 0.000 0.000 2.546 37 V HA -0.325 3.795 4.120 0.000 0.000 0.254 37 V C 1.453 177.630 176.094 0.139 0.000 1.076 37 V CA 2.081 64.423 62.300 0.069 0.000 1.087 37 V CB -1.480 30.445 31.823 0.171 0.000 0.674 37 V HN 0.340 nan 8.190 nan 0.000 0.470 38 N N 1.386 120.135 118.700 0.082 0.000 2.058 38 N HA -0.148 4.592 4.740 0.000 0.000 0.191 38 N C 1.463 176.997 175.510 0.039 0.000 1.037 38 N CA 1.871 54.966 53.050 0.075 0.000 0.848 38 N CB -0.585 37.929 38.487 0.045 0.000 1.021 38 N HN 0.559 nan 8.380 nan 0.000 0.422 39 D N -0.082 120.321 120.400 0.005 0.000 2.315 39 D HA -0.103 4.538 4.640 0.000 0.000 0.211 39 D C 1.626 177.876 176.300 -0.083 0.000 0.977 39 D CA 0.687 54.673 54.000 -0.023 0.000 0.894 39 D CB -0.071 40.722 40.800 -0.013 0.000 0.910 39 D HN 0.422 nan 8.370 nan 0.000 0.490 40 I N -1.374 119.105 120.570 -0.153 0.000 2.628 40 I HA -0.077 4.093 4.170 0.000 0.000 0.255 40 I C 1.351 177.165 176.117 -0.504 0.000 1.119 40 I CA 0.524 61.579 61.300 -0.409 0.000 1.448 40 I CB 0.102 37.664 38.000 -0.729 0.000 1.133 40 I HN -0.130 nan 8.210 nan 0.000 0.438 41 F N 0.429 120.320 119.950 -0.098 0.000 2.694 41 F HA 0.207 4.735 4.527 0.000 0.000 0.292 41 F C 1.076 176.843 175.800 -0.055 0.000 1.121 41 F CA -0.354 57.601 58.000 -0.074 0.000 1.352 41 F CB -0.006 38.957 39.000 -0.062 0.000 1.107 41 F HN -0.283 nan 8.300 nan 0.000 0.597 42 K N 1.740 122.214 120.400 0.124 0.000 2.472 42 K HA -0.048 4.273 4.320 0.000 0.000 0.280 42 K C 0.093 176.713 176.600 0.034 0.000 1.028 42 K CA 0.439 56.764 56.287 0.065 0.000 1.045 42 K CB -0.386 32.139 32.500 0.043 0.000 0.902 42 K HN 0.149 nan 8.250 nan 0.000 0.478 43 D N 1.898 122.315 120.400 0.028 0.000 2.983 43 D HA -0.225 4.415 4.640 0.000 0.000 0.225 43 D C -0.787 175.521 176.300 0.013 0.000 1.174 43 D CA 1.225 55.235 54.000 0.017 0.000 0.831 43 D CB -0.739 40.069 40.800 0.012 0.000 1.104 43 D HN 0.603 nan 8.370 nan 0.000 0.421 44 K N -0.396 120.014 120.400 0.016 0.000 2.443 44 K HA 0.492 4.812 4.320 0.000 0.000 0.251 44 K C -0.042 176.563 176.600 0.008 0.000 0.972 44 K CA -0.840 55.450 56.287 0.006 0.000 0.833 44 K CB 2.265 34.748 32.500 -0.027 0.000 1.317 44 K HN -0.212 nan 8.250 nan 0.000 0.441 45 K N 1.736 122.151 120.400 0.025 0.000 2.264 45 K HA 0.343 4.664 4.320 0.000 0.000 0.277 45 K C -0.957 175.691 176.600 0.079 0.000 1.067 45 K CA -0.514 55.797 56.287 0.040 0.000 0.900 45 K CB 1.297 33.907 32.500 0.183 0.000 1.124 45 K HN 0.191 nan 8.250 nan 0.000 0.469 46 V N 3.537 123.479 119.914 0.047 0.000 2.495 46 V HA 0.304 4.425 4.120 0.000 0.000 0.298 46 V C -0.306 175.895 176.094 0.178 0.000 1.031 46 V CA -1.010 61.323 62.300 0.054 0.000 0.871 46 V CB 1.979 33.759 31.823 -0.072 0.000 0.988 46 V HN 0.392 nan 8.190 nan 0.000 0.432 47 V N 6.270 126.237 119.914 0.088 0.000 2.347 47 V HA 0.552 4.673 4.120 0.000 0.000 0.280 47 V C -0.304 175.740 176.094 -0.084 0.000 1.021 47 V CA -0.358 61.984 62.300 0.070 0.000 0.847 47 V CB 1.497 33.223 31.823 -0.162 0.000 0.990 47 V HN 0.749 nan 8.190 nan 0.000 0.444 48 I N 6.551 127.095 120.570 -0.044 0.000 2.582 48 I HA 0.720 4.890 4.170 0.000 0.000 0.292 48 I C -1.514 174.373 176.117 -0.383 0.000 1.066 48 I CA -0.758 60.402 61.300 -0.234 0.000 1.053 48 I CB 1.832 39.750 38.000 -0.137 0.000 1.241 48 I HN 0.624 nan 8.210 nan 0.000 0.421 49 F N 5.312 124.790 119.950 -0.786 0.000 2.565 49 F HA 0.956 5.483 4.527 0.000 0.000 0.313 49 F C -0.318 174.976 175.800 -0.844 0.000 1.091 49 F CA -1.017 56.456 58.000 -0.877 0.000 0.915 49 F CB 1.104 39.656 39.000 -0.747 0.000 1.208 49 F HN 0.427 nan 8.300 nan 0.000 0.453 50 G N 2.162 110.377 108.800 -0.974 0.000 2.473 50 G HA2 0.793 4.753 3.960 0.000 0.000 0.321 50 G HA3 0.793 4.753 3.960 0.000 0.000 0.321 50 G C -1.830 173.081 174.900 0.018 0.000 1.200 50 G CA -1.114 43.739 45.100 -0.411 0.000 0.963 50 G HN 0.948 nan 8.290 nan 0.000 0.483 51 L N -1.613 119.675 121.223 0.109 0.000 2.479 51 L HA 0.644 4.984 4.340 0.000 0.000 0.255 51 L C -2.371 174.551 176.870 0.085 0.000 1.026 51 L CA -2.113 52.841 54.840 0.190 0.000 0.842 51 L CB 1.197 43.424 42.059 0.280 0.000 1.444 51 L HN 0.274 nan 8.230 nan 0.000 0.409 52 P HA 0.038 nan 4.420 nan 0.000 0.216 52 P C 0.303 177.573 177.300 -0.050 0.000 1.154 52 P CA 2.061 65.169 63.100 0.013 0.000 0.865 52 P CB 0.052 31.767 31.700 0.025 0.000 0.789 53 G N -3.426 105.298 108.800 -0.126 0.000 2.352 53 G HA2 0.394 4.354 3.960 0.000 0.000 0.305 53 G HA3 0.394 4.354 3.960 0.000 0.000 0.305 53 G C -1.266 173.285 174.900 -0.582 0.000 1.537 53 G CA -0.468 44.480 45.100 -0.253 0.000 0.959 53 G HN 0.155 nan 8.290 nan 0.000 0.668 54 A N 0.194 122.523 122.820 -0.818 0.000 2.561 54 A HA 0.488 4.808 4.320 0.000 0.000 0.234 54 A C 0.772 177.811 177.584 -0.908 0.000 1.055 54 A CA 1.451 52.556 52.037 -1.555 0.000 0.756 54 A CB -0.598 17.830 19.000 -0.952 0.000 0.986 54 A HN 2.006 nan 8.150 nan 0.000 0.505 55 Y N -0.624 119.141 120.300 -0.892 0.000 4.177 55 Y HA -0.254 4.296 4.550 0.000 0.000 0.227 55 Y C 1.156 176.979 175.900 -0.128 0.000 1.154 55 Y CA 1.084 59.043 58.100 -0.234 0.000 1.887 55 Y CB -2.812 35.586 38.460 -0.102 0.000 1.594 55 Y HN 1.085 nan 8.280 nan 0.000 0.668 56 T N -3.421 111.089 114.554 -0.073 0.000 2.949 56 T HA 0.719 5.070 4.350 0.000 0.000 0.287 56 T C 1.478 176.218 174.700 0.065 0.000 1.034 56 T CA -0.390 61.713 62.100 0.005 0.000 1.018 56 T CB 1.847 70.694 68.868 -0.036 0.000 1.135 56 T HN 0.719 nan 8.240 nan 0.000 0.532 57 G N 0.647 109.486 108.800 0.066 0.000 3.615 57 G HA2 -0.300 3.660 3.960 0.000 0.000 0.463 57 G HA3 -0.300 3.660 3.960 0.000 0.000 0.463 57 G C 1.048 176.015 174.900 0.112 0.000 0.884 57 G CA 2.080 47.228 45.100 0.081 0.000 0.733 57 G HN 1.819 nan 8.290 nan 0.000 1.300 58 V N -1.765 118.218 119.914 0.114 0.000 3.252 58 V HA 0.273 4.393 4.120 0.000 0.000 0.350 58 V C 1.940 178.155 176.094 0.202 0.000 1.329 58 V CA 0.368 62.750 62.300 0.136 0.000 1.258 58 V CB -0.784 31.098 31.823 0.098 0.000 1.208 58 V HN 0.633 nan 8.190 nan 0.000 0.462 59 C N 1.292 120.739 119.300 0.246 0.000 2.610 59 C HA -0.036 4.424 4.460 0.000 0.000 0.285 59 C C 2.410 177.678 174.990 0.464 0.000 1.267 59 C CA 1.333 60.580 59.018 0.382 0.000 1.716 59 C CB -0.799 27.134 27.740 0.322 0.000 2.117 59 C HN 0.756 nan 8.230 nan 0.000 0.481 60 S N 0.728 116.740 115.700 0.520 0.000 3.456 60 S HA 0.260 4.731 4.470 0.000 0.000 0.229 60 S C 0.594 175.350 174.600 0.260 0.000 1.416 60 S CA 0.499 58.971 58.200 0.453 0.000 1.197 60 S CB -0.415 63.189 63.200 0.673 0.000 1.201 60 S HN 0.800 nan 8.310 nan 0.000 0.479 61 S N 0.091 115.924 115.700 0.220 0.000 3.369 61 S HA 0.268 4.739 4.470 0.000 0.000 0.251 61 S C 0.974 175.654 174.600 0.135 0.000 1.093 61 S CA 0.012 58.306 58.200 0.157 0.000 0.952 61 S CB -0.175 63.113 63.200 0.146 0.000 0.965 61 S HN 0.410 nan 8.310 nan 0.000 0.436 62 K N 0.533 121.027 120.400 0.158 0.000 2.544 62 K HA 0.416 4.736 4.320 0.000 0.000 0.213 62 K C 1.428 178.135 176.600 0.179 0.000 1.392 62 K CA 0.437 56.803 56.287 0.130 0.000 0.980 62 K CB -0.466 32.092 32.500 0.095 0.000 1.177 62 K HN 0.601 nan 8.250 nan 0.000 0.570 63 H N -0.596 118.544 119.070 0.117 0.000 2.306 63 H HA 0.059 4.615 4.556 0.001 0.000 0.307 63 H C 1.367 176.773 175.328 0.130 0.000 1.061 63 H CA 1.359 57.487 56.048 0.133 0.000 1.359 63 H CB 0.581 30.477 29.762 0.223 0.000 1.407 63 H HN -0.033 nan 8.280 nan 0.000 0.517 64 V N 1.412 121.462 119.914 0.227 0.000 2.244 64 V HA -0.163 3.957 4.120 0.000 0.000 0.244 64 V C -0.620 175.476 176.094 0.003 0.000 1.042 64 V CA 1.753 64.132 62.300 0.132 0.000 1.006 64 V CB -1.395 30.518 31.823 0.150 0.000 0.641 64 V HN 0.389 nan 8.190 nan 0.000 0.446 65 P HA -0.180 nan 4.420 nan 0.000 0.218 65 P C -1.310 175.697 177.300 -0.489 0.000 1.165 65 P CA 2.356 65.250 63.100 -0.344 0.000 0.922 65 P CB -1.352 30.237 31.700 -0.186 0.000 0.794 66 P HA -0.206 nan 4.420 nan 0.000 0.217 66 P C 1.261 178.436 177.300 -0.208 0.000 1.151 66 P CA 1.512 64.507 63.100 -0.175 0.000 0.849 66 P CB -0.568 31.016 31.700 -0.193 0.000 0.787 67 Y N -0.220 119.971 120.300 -0.182 0.000 2.200 67 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 67 Y C 2.554 178.435 175.900 -0.032 0.000 1.137 67 Y CA 1.406 59.431 58.100 -0.125 0.000 1.163 67 Y CB -0.622 37.572 38.460 -0.445 0.000 0.988 67 Y HN -0.115 nan 8.280 nan 0.000 0.518 68 K N -0.233 120.179 120.400 0.020 0.000 2.026 68 K HA -0.203 4.117 4.320 0.000 0.000 0.208 68 K C 1.585 178.239 176.600 0.090 0.000 1.048 68 K CA 1.930 58.227 56.287 0.016 0.000 0.929 68 K CB -0.403 32.044 32.500 -0.089 0.000 0.713 68 K HN 0.500 nan 8.250 nan 0.000 0.439 69 H N -0.819 118.283 119.070 0.053 0.000 2.489 69 H HA -0.026 4.530 4.556 0.000 0.000 0.293 69 H C 0.734 176.073 175.328 0.019 0.000 1.066 69 H CA 1.092 57.154 56.048 0.023 0.000 1.305 69 H CB 0.116 29.876 29.762 -0.004 0.000 1.386 69 H HN 0.337 nan 8.280 nan 0.000 0.551 70 N N 0.003 118.793 118.700 0.150 0.000 2.234 70 N HA 0.046 4.786 4.740 0.000 0.000 0.227 70 N C 1.054 176.694 175.510 0.216 0.000 1.151 70 N CA -0.149 52.946 53.050 0.075 0.000 0.865 70 N CB 0.447 38.878 38.487 -0.094 0.000 1.066 70 N HN 0.168 nan 8.380 nan 0.000 0.515 71 I N 0.938 121.665 120.570 0.262 0.000 2.315 71 I HA -0.297 3.873 4.170 0.000 0.000 0.251 71 I C 1.209 177.461 176.117 0.226 0.000 1.125 71 I CA 1.762 63.237 61.300 0.291 0.000 1.392 71 I CB 0.001 38.100 38.000 0.164 0.000 1.065 71 I HN 0.177 nan 8.210 nan 0.000 0.424 72 D N 0.557 121.033 120.400 0.127 0.000 2.103 72 D HA -0.165 4.475 4.640 0.000 0.000 0.199 72 D C 2.140 178.466 176.300 0.043 0.000 0.978 72 D CA 1.204 55.248 54.000 0.074 0.000 0.829 72 D CB -0.288 40.535 40.800 0.038 0.000 0.981 72 D HN 0.411 nan 8.370 nan 0.000 0.464 73 K N -0.013 120.371 120.400 -0.028 0.000 2.113 73 K HA -0.148 4.172 4.320 0.000 0.000 0.208 73 K C 2.155 178.672 176.600 -0.138 0.000 1.047 73 K CA 0.849 57.058 56.287 -0.131 0.000 0.928 73 K CB -0.223 32.121 32.500 -0.259 0.000 0.716 73 K HN 0.080 nan 8.250 nan 0.000 0.446 74 F N 1.694 121.639 119.950 -0.009 0.000 2.051 74 F HA -0.160 4.367 4.527 0.000 0.000 0.296 74 F C 2.196 178.000 175.800 0.008 0.000 1.122 74 F CA 1.419 59.417 58.000 -0.003 0.000 1.201 74 F CB -0.271 38.746 39.000 0.028 0.000 0.978 74 F HN -0.110 nan 8.300 nan 0.000 0.472 75 K N -0.019 120.513 120.400 0.219 0.000 2.209 75 K HA -0.107 4.213 4.320 0.000 0.000 0.204 75 K C 2.155 178.803 176.600 0.081 0.000 1.048 75 K CA 1.034 57.399 56.287 0.129 0.000 0.940 75 K CB -0.496 32.062 32.500 0.097 0.000 0.729 75 K HN 0.252 nan 8.250 nan 0.000 0.451 76 A N 1.721 124.573 122.820 0.053 0.000 2.015 76 A HA -0.123 4.198 4.320 0.000 0.000 0.219 76 A C 1.712 179.306 177.584 0.018 0.000 1.163 76 A CA 1.187 53.236 52.037 0.020 0.000 0.646 76 A CB -0.091 18.903 19.000 -0.010 0.000 0.806 76 A HN 0.166 nan 8.150 nan 0.000 0.448 77 K N -1.465 118.950 120.400 0.025 0.000 2.444 77 K HA 0.210 4.530 4.320 0.000 0.000 0.193 77 K C 0.918 177.559 176.600 0.068 0.000 1.024 77 K CA 0.479 56.779 56.287 0.021 0.000 1.077 77 K CB 0.050 32.538 32.500 -0.021 0.000 0.833 77 K HN 0.629 nan 8.250 nan 0.000 0.517 78 G N 1.138 109.990 108.800 0.086 0.000 2.141 78 G HA2 -0.216 3.745 3.960 0.000 0.000 0.231 78 G HA3 -0.216 3.745 3.960 0.000 0.000 0.231 78 G C 0.111 175.093 174.900 0.137 0.000 0.984 78 G CA -0.202 44.958 45.100 0.100 0.000 0.660 78 G HN 0.101 nan 8.290 nan 0.000 0.525 79 V N 1.119 121.135 119.914 0.171 0.000 2.485 79 V HA 0.174 4.294 4.120 0.000 0.000 0.287 79 V C 1.573 177.736 176.094 0.115 0.000 1.022 79 V CA 1.177 63.596 62.300 0.198 0.000 1.067 79 V CB 0.958 32.924 31.823 0.238 0.000 0.967 79 V HN 0.408 nan 8.190 nan 0.000 0.479 80 D N 2.249 122.700 120.400 0.085 0.000 2.097 80 D HA -0.025 4.615 4.640 0.000 0.000 0.197 80 D C 0.687 176.985 176.300 -0.002 0.000 0.984 80 D CA 1.543 55.563 54.000 0.032 0.000 0.826 80 D CB 0.123 40.928 40.800 0.009 0.000 0.973 80 D HN 0.719 nan 8.370 nan 0.000 0.460 81 S N -0.946 114.736 115.700 -0.031 0.000 2.541 81 S HA 0.598 5.069 4.470 0.000 0.000 0.271 81 S C -1.076 173.445 174.600 -0.131 0.000 1.133 81 S CA -1.098 57.054 58.200 -0.080 0.000 0.876 81 S CB 2.245 65.378 63.200 -0.112 0.000 1.105 81 S HN -0.133 nan 8.310 nan 0.000 0.470 82 V N 3.360 123.174 119.914 -0.165 0.000 2.378 82 V HA 0.585 4.705 4.120 0.000 0.000 0.288 82 V C -0.120 175.819 176.094 -0.259 0.000 1.016 82 V CA -0.592 61.554 62.300 -0.256 0.000 0.840 82 V CB 0.655 32.299 31.823 -0.299 0.000 0.994 82 V HN 0.933 nan 8.190 nan 0.000 0.431 83 I N 1.728 122.098 120.570 -0.332 0.000 2.785 83 I HA 0.755 4.926 4.170 0.000 0.000 0.302 83 I C -0.684 174.934 176.117 -0.832 0.000 1.069 83 I CA -0.579 60.454 61.300 -0.444 0.000 1.045 83 I CB 2.109 39.933 38.000 -0.294 0.000 1.236 83 I HN 0.615 nan 8.210 nan 0.000 0.429 84 C N 5.750 124.409 119.300 -1.069 0.000 2.322 84 C HA 0.811 5.271 4.460 0.000 0.000 0.324 84 C C -0.255 174.299 174.990 -0.727 0.000 1.284 84 C CA -0.196 57.917 59.018 -1.508 0.000 1.606 84 C CB 0.811 27.477 27.740 -1.791 0.000 2.251 84 C HN 0.729 nan 8.230 nan 0.000 0.502 85 V N 5.849 125.433 119.914 -0.551 0.000 2.864 85 V HA 0.989 5.109 4.120 0.000 0.000 0.314 85 V C -0.214 175.890 176.094 0.017 0.000 1.073 85 V CA 0.353 62.555 62.300 -0.162 0.000 0.956 85 V CB 2.003 33.763 31.823 -0.106 0.000 1.023 85 V HN 1.437 nan 8.190 nan 0.000 0.435 86 A N 5.165 128.065 122.820 0.134 0.000 2.594 86 A HA 0.656 4.977 4.320 0.000 0.000 0.296 86 A C -0.968 176.712 177.584 0.160 0.000 1.061 86 A CA -0.609 51.496 52.037 0.114 0.000 0.689 86 A CB 1.257 20.277 19.000 0.034 0.000 1.280 86 A HN 0.808 nan 8.150 nan 0.000 0.406 87 I N 3.095 123.718 120.570 0.090 0.000 2.352 87 I HA 0.139 4.310 4.170 0.000 0.000 0.303 87 I C -0.217 175.988 176.117 0.146 0.000 1.194 87 I CA 0.207 61.597 61.300 0.149 0.000 1.518 87 I CB -0.799 37.240 38.000 0.065 0.000 1.489 87 I HN 0.403 nan 8.210 nan 0.000 0.702 88 N N 3.639 122.466 118.700 0.212 0.000 2.396 88 N HA 0.191 4.932 4.740 0.000 0.000 0.275 88 N C -1.246 174.422 175.510 0.264 0.000 1.218 88 N CA -0.681 52.478 53.050 0.182 0.000 0.812 88 N CB 2.265 40.813 38.487 0.102 0.000 1.592 88 N HN 0.379 nan 8.380 nan 0.000 0.480 89 D N -0.314 120.208 120.400 0.203 0.000 2.368 89 D HA 0.131 4.772 4.640 0.000 0.000 0.240 89 D C -1.515 174.809 176.300 0.039 0.000 1.169 89 D CA -0.910 53.159 54.000 0.116 0.000 0.906 89 D CB 0.840 41.705 40.800 0.108 0.000 1.187 89 D HN 0.230 nan 8.370 nan 0.000 0.435 90 P HA -0.206 nan 4.420 nan 0.000 0.222 90 P C 0.540 177.648 177.300 -0.320 0.000 1.147 90 P CA 1.247 64.218 63.100 -0.214 0.000 0.790 90 P CB -0.107 31.427 31.700 -0.276 0.000 0.780 91 Y N 0.167 120.525 120.300 0.098 0.000 2.337 91 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 91 Y C 2.678 178.640 175.900 0.104 0.000 1.123 91 Y CA 1.242 59.387 58.100 0.074 0.000 1.201 91 Y CB -1.769 36.722 38.460 0.052 0.000 1.011 91 Y HN -0.076 nan 8.280 nan 0.000 0.545 92 T N -0.617 114.070 114.554 0.222 0.000 2.896 92 T HA -0.075 4.275 4.350 0.000 0.000 0.263 92 T C 2.127 176.940 174.700 0.189 0.000 1.050 92 T CA 1.128 63.370 62.100 0.237 0.000 1.140 92 T CB -0.527 68.475 68.868 0.223 0.000 0.877 92 T HN 0.097 nan 8.240 nan 0.000 0.457 93 V N 2.884 122.890 119.914 0.153 0.000 2.407 93 V HA -0.191 3.929 4.120 0.000 0.000 0.248 93 V C 2.514 178.689 176.094 0.136 0.000 1.055 93 V CA 1.560 63.986 62.300 0.211 0.000 1.049 93 V CB -0.633 31.320 31.823 0.217 0.000 0.662 93 V HN 0.583 nan 8.190 nan 0.000 0.455 94 N N 0.468 119.203 118.700 0.058 0.000 2.135 94 N HA -0.152 4.588 4.740 0.000 0.000 0.186 94 N C 1.960 177.458 175.510 -0.020 0.000 1.027 94 N CA 1.530 54.560 53.050 -0.034 0.000 0.849 94 N CB -0.005 38.481 38.487 -0.002 0.000 1.002 94 N HN 0.425 nan 8.380 nan 0.000 0.425 95 A N 0.650 123.531 122.820 0.102 0.000 1.892 95 A HA -0.211 4.110 4.320 0.000 0.000 0.218 95 A C 2.024 179.700 177.584 0.153 0.000 1.188 95 A CA 1.619 53.754 52.037 0.162 0.000 0.631 95 A CB -1.487 17.689 19.000 0.293 0.000 0.822 95 A HN 0.699 nan 8.150 nan 0.000 0.447 96 W N 0.572 121.774 121.300 -0.163 0.000 2.358 96 W HA -0.062 4.598 4.660 0.001 0.000 0.303 96 W C 2.453 178.755 176.519 -0.363 0.000 1.208 96 W CA 1.849 58.928 57.345 -0.443 0.000 1.274 96 W CB -0.442 28.569 29.460 -0.749 0.000 1.138 96 W HN 0.363 nan 8.180 nan 0.000 0.515 97 A N 0.290 122.779 122.820 -0.552 0.000 1.933 97 A HA -0.208 4.112 4.320 0.000 0.000 0.218 97 A C 1.925 179.122 177.584 -0.646 0.000 1.175 97 A CA 1.896 53.290 52.037 -1.070 0.000 0.628 97 A CB -0.707 17.467 19.000 -1.376 0.000 0.814 97 A HN 0.334 nan 8.150 nan 0.000 0.444 98 E N -0.058 119.927 120.200 -0.358 0.000 2.028 98 E HA -0.198 4.153 4.350 0.000 0.000 0.191 98 E C 1.989 178.487 176.600 -0.170 0.000 0.988 98 E CA 1.539 57.813 56.400 -0.210 0.000 0.799 98 E CB -0.384 29.255 29.700 -0.102 0.000 0.755 98 E HN 0.550 nan 8.360 nan 0.000 0.447 99 K N 1.648 121.975 120.400 -0.122 0.000 2.089 99 K HA -0.152 4.168 4.320 0.000 0.000 0.210 99 K C 1.969 178.501 176.600 -0.113 0.000 1.048 99 K CA 1.429 57.690 56.287 -0.044 0.000 0.926 99 K CB -0.458 32.105 32.500 0.104 0.000 0.714 99 K HN 0.328 nan 8.250 nan 0.000 0.448 100 I N -1.803 118.601 120.570 -0.277 0.000 3.858 100 I HA 0.198 4.369 4.170 0.000 0.000 0.325 100 I C -0.674 175.308 176.117 -0.225 0.000 1.403 100 I CA -0.318 60.828 61.300 -0.257 0.000 1.169 100 I CB -0.486 37.268 38.000 -0.409 0.000 1.077 100 I HN 0.069 nan 8.210 nan 0.000 0.403 101 Q N 1.493 121.175 119.800 -0.196 0.000 2.372 101 Q HA -0.250 4.091 4.340 0.000 0.000 0.333 101 Q C 1.167 177.080 176.000 -0.145 0.000 1.285 101 Q CA 0.718 56.434 55.803 -0.146 0.000 0.983 101 Q CB -0.821 27.875 28.738 -0.071 0.000 1.229 101 Q HN 0.845 nan 8.270 nan 0.000 0.442 102 A N -0.545 122.129 122.820 -0.245 0.000 2.252 102 A HA 0.082 4.402 4.320 0.000 0.000 0.213 102 A C 0.688 178.272 177.584 0.000 0.000 1.188 102 A CA 0.064 52.035 52.037 -0.110 0.000 0.863 102 A CB 0.426 19.384 19.000 -0.069 0.000 0.893 102 A HN 0.274 nan 8.150 nan 0.000 0.495 103 K N 0.213 120.501 120.400 -0.186 0.000 2.202 103 K HA 0.141 4.461 4.320 0.000 0.000 0.238 103 K C 0.850 177.452 176.600 0.003 0.000 1.070 103 K CA 0.509 56.750 56.287 -0.077 0.000 0.859 103 K CB 0.136 32.534 32.500 -0.171 0.000 1.140 103 K HN 0.326 nan 8.250 nan 0.000 0.515 104 D N -1.797 118.605 120.400 0.005 0.000 2.729 104 D HA -0.321 4.319 4.640 0.000 0.000 0.190 104 D C 0.611 176.925 176.300 0.025 0.000 1.089 104 D CA 2.144 56.147 54.000 0.004 0.000 1.041 104 D CB -1.053 39.741 40.800 -0.010 0.000 1.112 104 D HN 0.495 nan 8.370 nan 0.000 0.413 105 A N -0.067 122.784 122.820 0.051 0.000 1.984 105 A HA 0.558 4.879 4.320 0.000 0.000 0.203 105 A C 1.159 178.776 177.584 0.055 0.000 1.292 105 A CA 0.713 52.785 52.037 0.059 0.000 0.782 105 A CB 0.552 19.594 19.000 0.070 0.000 0.924 105 A HN 0.325 nan 8.150 nan 0.000 0.475 106 I N 0.635 121.262 120.570 0.094 0.000 2.545 106 I HA 0.254 4.425 4.170 0.000 0.000 0.292 106 I C -1.005 175.120 176.117 0.014 0.000 1.040 106 I CA -0.533 60.765 61.300 -0.003 0.000 1.068 106 I CB 2.236 40.180 38.000 -0.093 0.000 1.251 106 I HN 0.167 nan 8.210 nan 0.000 0.424 107 E N 5.239 125.369 120.200 -0.117 0.000 2.180 107 E HA 0.274 4.624 4.350 0.000 0.000 0.283 107 E C -1.331 175.135 176.600 -0.224 0.000 1.061 107 E CA -0.228 56.108 56.400 -0.107 0.000 0.861 107 E CB 0.697 30.343 29.700 -0.089 0.000 1.056 107 E HN 0.222 nan 8.360 nan 0.000 0.407 108 F N 2.771 122.564 119.950 -0.260 0.000 2.408 108 F HA 0.325 4.852 4.527 0.000 0.000 0.344 108 F C -0.195 175.428 175.800 -0.295 0.000 1.112 108 F CA -0.351 57.523 58.000 -0.210 0.000 1.096 108 F CB 0.521 39.431 39.000 -0.151 0.000 1.129 108 F HN 0.370 nan 8.300 nan 0.000 0.486 109 Y N 0.406 120.645 120.300 -0.100 0.000 2.570 109 Y HA 0.697 5.247 4.550 0.000 0.000 0.345 109 Y C 0.534 176.384 175.900 -0.083 0.000 1.014 109 Y CA -1.193 56.818 58.100 -0.149 0.000 1.063 109 Y CB 2.063 40.328 38.460 -0.325 0.000 1.272 109 Y HN 0.651 nan 8.280 nan 0.000 0.477 110 G N -0.215 108.641 108.800 0.093 0.000 2.537 110 G HA2 0.455 4.415 3.960 0.000 0.000 0.323 110 G HA3 0.455 4.415 3.960 0.000 0.000 0.323 110 G C -1.525 173.350 174.900 -0.043 0.000 1.207 110 G CA -0.488 44.757 45.100 0.241 0.000 0.976 110 G HN 0.543 nan 8.290 nan 0.000 0.487 111 D N -0.320 120.367 120.400 0.480 0.000 3.118 111 D HA 0.092 4.732 4.640 0.000 0.000 0.286 111 D C 1.064 177.837 176.300 0.788 0.000 1.255 111 D CA -0.734 53.615 54.000 0.581 0.000 0.748 111 D CB -0.221 40.795 40.800 0.360 0.000 1.332 111 D HN 0.173 nan 8.370 nan 0.000 0.575 112 F N 0.150 120.648 119.950 0.913 0.000 2.192 112 F HA -0.052 4.475 4.527 0.000 0.000 0.301 112 F C 1.348 177.288 175.800 0.233 0.000 1.079 112 F CA 1.094 59.275 58.000 0.302 0.000 1.303 112 F CB -0.421 38.561 39.000 -0.030 0.000 1.024 112 F HN -0.017 nan 8.300 nan 0.000 0.494 113 D N 0.599 120.620 120.400 -0.632 0.000 2.117 113 D HA 0.016 4.657 4.640 0.000 0.000 0.198 113 D C 2.380 178.628 176.300 -0.088 0.000 0.982 113 D CA 2.082 55.774 54.000 -0.513 0.000 0.828 113 D CB -0.773 39.851 40.800 -0.294 0.000 0.967 113 D HN 0.549 nan 8.370 nan 0.000 0.464 114 G N -0.304 108.557 108.800 0.100 0.000 2.176 114 G HA2 -0.340 3.620 3.960 0.000 0.000 0.253 114 G HA3 -0.340 3.620 3.960 0.000 0.000 0.253 114 G C 1.288 176.278 174.900 0.151 0.000 0.979 114 G CA 1.272 46.467 45.100 0.158 0.000 0.641 114 G HN 0.438 nan 8.290 nan 0.000 0.530 115 S N -0.418 115.352 115.700 0.117 0.000 2.382 115 S HA -0.013 4.458 4.470 0.000 0.000 0.228 115 S C 1.968 176.626 174.600 0.097 0.000 1.027 115 S CA 1.678 59.929 58.200 0.084 0.000 0.991 115 S CB -0.380 62.870 63.200 0.084 0.000 0.823 115 S HN 1.013 nan 8.310 nan 0.000 0.469 116 F N 2.980 122.932 119.950 0.003 0.000 2.075 116 F HA -0.069 4.459 4.527 0.000 0.000 0.297 116 F C 2.253 177.952 175.800 -0.168 0.000 1.113 116 F CA 1.908 59.842 58.000 -0.109 0.000 1.218 116 F CB -0.849 38.044 39.000 -0.178 0.000 0.984 116 F HN 0.229 nan 8.300 nan 0.000 0.472 117 H N -0.506 118.521 119.070 -0.071 0.000 2.423 117 H HA -0.062 4.494 4.556 0.001 0.000 0.297 117 H C 2.200 177.383 175.328 -0.241 0.000 1.075 117 H CA 1.621 57.535 56.048 -0.225 0.000 1.342 117 H CB -0.266 29.478 29.762 -0.030 0.000 1.395 117 H HN 0.233 nan 8.280 nan 0.000 0.530 118 K N 0.641 121.021 120.400 -0.034 0.000 2.097 118 K HA -0.136 4.184 4.320 0.000 0.000 0.206 118 K C 2.158 178.675 176.600 -0.139 0.000 1.049 118 K CA 1.391 57.638 56.287 -0.066 0.000 0.933 118 K CB 0.041 32.525 32.500 -0.028 0.000 0.717 118 K HN 0.378 nan 8.250 nan 0.000 0.442 119 S N 0.030 115.612 115.700 -0.198 0.000 2.481 119 S HA -0.032 4.438 4.470 0.000 0.000 0.231 119 S C 1.532 175.951 174.600 -0.301 0.000 0.996 119 S CA 0.539 58.604 58.200 -0.224 0.000 0.942 119 S CB -0.096 62.968 63.200 -0.226 0.000 0.768 119 S HN 0.318 nan 8.310 nan 0.000 0.520 120 L N 0.356 121.340 121.223 -0.399 0.000 2.766 120 L HA 0.385 4.725 4.340 0.000 0.000 0.242 120 L C 0.117 176.789 176.870 -0.330 0.000 1.136 120 L CA -0.058 54.520 54.840 -0.435 0.000 0.933 120 L CB -0.448 41.200 42.059 -0.685 0.000 1.241 120 L HN 0.215 nan 8.230 nan 0.000 0.522 121 E N 0.933 120.988 120.200 -0.241 0.000 2.389 121 E HA -0.212 4.139 4.350 0.000 0.000 0.243 121 E C 0.239 176.732 176.600 -0.179 0.000 1.154 121 E CA 0.199 56.498 56.400 -0.169 0.000 0.723 121 E CB -1.425 28.189 29.700 -0.143 0.000 1.261 121 E HN 0.484 nan 8.360 nan 0.000 0.390 122 L N 0.691 121.797 121.223 -0.196 0.000 3.062 122 L HA 0.145 4.485 4.340 0.000 0.000 0.255 122 L C 0.809 177.645 176.870 -0.057 0.000 1.274 122 L CA 0.096 54.825 54.840 -0.186 0.000 1.047 122 L CB 0.200 42.016 42.059 -0.404 0.000 1.402 122 L HN 0.125 nan 8.230 nan 0.000 0.550 123 T N -3.571 110.956 114.554 -0.044 0.000 2.895 123 T HA 0.561 4.911 4.350 0.000 0.000 0.283 123 T C -0.143 174.542 174.700 -0.025 0.000 1.014 123 T CA -0.569 61.514 62.100 -0.029 0.000 1.037 123 T CB 2.736 71.596 68.868 -0.014 0.000 1.006 123 T HN -0.012 nan 8.240 nan 0.000 0.468 124 T N 0.747 115.291 114.554 -0.017 0.000 2.900 124 T HA 0.378 4.728 4.350 0.000 0.000 0.303 124 T C -1.778 172.920 174.700 -0.003 0.000 1.142 124 T CA -0.687 61.409 62.100 -0.007 0.000 1.007 124 T CB 1.841 70.711 68.868 0.004 0.000 1.156 124 T HN 0.764 nan 8.240 nan 0.000 0.490 125 D N 3.314 123.714 120.400 -0.001 0.000 2.339 125 D HA 0.250 4.891 4.640 0.000 0.000 0.241 125 D C 0.297 176.601 176.300 0.006 0.000 1.183 125 D CA -0.227 53.774 54.000 0.002 0.000 0.859 125 D CB 0.329 41.129 40.800 0.001 0.000 1.067 125 D HN 0.481 nan 8.370 nan 0.000 0.484 126 L N 3.214 124.441 121.223 0.007 0.000 3.094 126 L HA 0.152 4.493 4.340 0.000 0.000 0.254 126 L C 1.573 178.450 176.870 0.011 0.000 1.298 126 L CA -0.250 54.596 54.840 0.010 0.000 1.050 126 L CB 0.200 42.266 42.059 0.011 0.000 1.420 126 L HN 0.226 nan 8.230 nan 0.000 0.548 127 S N 0.713 116.418 115.700 0.010 0.000 2.447 127 S HA -0.107 4.363 4.470 0.000 0.000 0.233 127 S C 2.227 176.834 174.600 0.010 0.000 1.006 127 S CA 1.182 59.388 58.200 0.010 0.000 0.957 127 S CB 0.171 63.376 63.200 0.009 0.000 0.773 127 S HN 0.608 nan 8.310 nan 0.000 0.507 128 A N 1.330 124.157 122.820 0.010 0.000 1.969 128 A HA 0.127 4.447 4.320 0.000 0.000 0.218 128 A C 2.119 179.711 177.584 0.012 0.000 1.169 128 A CA 1.432 53.475 52.037 0.011 0.000 0.635 128 A CB -0.906 18.101 19.000 0.011 0.000 0.810 128 A HN 0.508 nan 8.150 nan 0.000 0.445 129 G N -1.510 107.298 108.800 0.014 0.000 2.985 129 G HA2 0.341 4.301 3.960 0.000 0.000 0.209 129 G HA3 0.341 4.301 3.960 0.000 0.000 0.209 129 G C 0.639 175.548 174.900 0.015 0.000 1.165 129 G CA 0.436 45.545 45.100 0.016 0.000 0.776 129 G HN 0.666 nan 8.290 nan 0.000 0.541 130 L N -1.919 119.312 121.223 0.014 0.000 4.613 130 L HA -0.138 4.202 4.340 0.000 0.000 0.409 130 L C -0.133 176.746 176.870 0.015 0.000 1.100 130 L CA 0.012 54.860 54.840 0.014 0.000 1.029 130 L CB -1.951 40.116 42.059 0.013 0.000 2.137 130 L HN 0.148 nan 8.230 nan 0.000 0.713 131 L N -0.535 120.696 121.223 0.014 0.000 2.334 131 L HA 0.722 5.062 4.340 0.000 0.000 0.276 131 L C 1.422 178.301 176.870 0.015 0.000 1.014 131 L CA -0.029 54.820 54.840 0.015 0.000 0.815 131 L CB 1.490 43.555 42.059 0.010 0.000 1.268 131 L HN 0.042 nan 8.230 nan 0.000 0.428 132 G N 2.291 111.103 108.800 0.019 0.000 2.522 132 G HA2 0.153 4.113 3.960 0.000 0.000 0.223 132 G HA3 0.153 4.113 3.960 0.000 0.000 0.223 132 G C 0.264 175.172 174.900 0.013 0.000 1.565 132 G CA -0.589 44.522 45.100 0.018 0.000 1.053 132 G HN 0.332 nan 8.290 nan 0.000 0.547 133 I N 1.667 122.244 120.570 0.012 0.000 2.452 133 I HA 0.297 4.468 4.170 0.000 0.000 0.287 133 I C 0.559 176.677 176.117 0.001 0.000 1.079 133 I CA 0.226 61.529 61.300 0.005 0.000 1.387 133 I CB 0.355 38.358 38.000 0.005 0.000 1.404 133 I HN 0.320 nan 8.210 nan 0.000 0.522 134 R N 3.610 124.104 120.500 -0.011 0.000 3.018 134 R HA 0.529 4.869 4.340 0.000 0.000 0.243 134 R C -0.138 176.118 176.300 -0.073 0.000 1.315 134 R CA -0.725 55.355 56.100 -0.034 0.000 1.039 134 R CB 1.276 31.564 30.300 -0.021 0.000 1.315 134 R HN 0.639 nan 8.270 nan 0.000 0.492 135 S N -0.302 115.309 115.700 -0.148 0.000 2.672 135 S HA 0.318 4.788 4.470 0.000 0.000 0.276 135 S C 0.016 174.627 174.600 0.019 0.000 1.207 135 S CA -0.682 57.401 58.200 -0.194 0.000 1.002 135 S CB 1.247 64.072 63.200 -0.624 0.000 0.998 135 S HN 0.362 nan 8.310 nan 0.000 0.542 136 E N 0.393 120.660 120.200 0.111 0.000 2.351 136 E HA 0.218 4.568 4.350 0.000 0.000 0.255 136 E C -0.189 176.626 176.600 0.358 0.000 1.188 136 E CA -0.661 55.843 56.400 0.174 0.000 0.940 136 E CB 0.572 30.349 29.700 0.128 0.000 1.094 136 E HN 0.624 nan 8.360 nan 0.000 0.474 137 R N 1.941 122.620 120.500 0.298 0.000 2.202 137 R HA 0.161 4.501 4.340 0.000 0.000 0.334 137 R C -0.956 175.607 176.300 0.439 0.000 1.036 137 R CA -0.355 55.947 56.100 0.337 0.000 0.878 137 R CB 0.425 30.830 30.300 0.174 0.000 1.067 137 R HN 0.479 nan 8.270 nan 0.000 0.457 138 W N 1.799 123.252 121.300 0.254 0.000 3.038 138 W HA 0.601 5.261 4.660 0.000 0.000 0.347 138 W C -1.751 174.962 176.519 0.323 0.000 1.219 138 W CA -1.206 56.281 57.345 0.236 0.000 1.142 138 W CB 0.692 30.259 29.460 0.178 0.000 1.484 138 W HN 0.598 nan 8.180 nan 0.000 0.586 139 S N 0.708 116.609 115.700 0.334 0.000 2.550 139 S HA 0.893 5.363 4.470 0.000 0.000 0.270 139 S C -1.259 173.537 174.600 0.328 0.000 1.145 139 S CA -0.328 57.968 58.200 0.160 0.000 0.852 139 S CB 1.732 65.110 63.200 0.297 0.000 1.119 139 S HN 1.662 nan 8.310 nan 0.000 0.465 140 A N 1.080 124.058 122.820 0.264 0.000 2.605 140 A HA 0.690 5.011 4.320 0.000 0.000 0.294 140 A C -2.192 175.598 177.584 0.343 0.000 1.062 140 A CA -0.675 51.575 52.037 0.356 0.000 0.682 140 A CB 1.125 20.420 19.000 0.492 0.000 1.278 140 A HN 1.472 nan 8.150 nan 0.000 0.410 141 Y N 1.870 122.280 120.300 0.184 0.000 2.342 141 Y HA 0.603 5.154 4.550 0.000 0.000 0.338 141 Y C -1.078 174.913 175.900 0.152 0.000 0.965 141 Y CA -1.121 57.075 58.100 0.160 0.000 1.159 141 Y CB 1.432 39.983 38.460 0.153 0.000 1.157 141 Y HN 0.517 nan 8.280 nan 0.000 0.486 142 V N 7.177 127.029 119.914 -0.104 0.000 2.409 142 V HA 0.442 4.562 4.120 0.000 0.000 0.291 142 V C -0.745 175.198 176.094 -0.251 0.000 1.020 142 V CA -1.025 61.198 62.300 -0.129 0.000 0.848 142 V CB 1.457 33.332 31.823 0.086 0.000 0.990 142 V HN 0.546 nan 8.190 nan 0.000 0.430 143 V N 3.632 123.373 119.914 -0.288 0.000 2.347 143 V HA 0.368 4.488 4.120 0.000 0.000 0.280 143 V C 0.503 176.552 176.094 -0.075 0.000 1.021 143 V CA -0.249 61.925 62.300 -0.210 0.000 0.847 143 V CB 0.996 32.681 31.823 -0.230 0.000 0.990 143 V HN 1.094 nan 8.190 nan 0.000 0.444 144 D N 4.583 124.974 120.400 -0.015 0.000 2.686 144 D HA -0.191 4.449 4.640 0.000 0.000 0.235 144 D C 1.279 177.583 176.300 0.007 0.000 1.160 144 D CA 1.941 55.949 54.000 0.013 0.000 0.645 144 D CB -1.046 39.753 40.800 -0.003 0.000 1.039 144 D HN 1.404 nan 8.370 nan 0.000 0.423 145 G N -0.556 108.260 108.800 0.026 0.000 2.205 145 G HA2 -0.357 3.603 3.960 0.000 0.000 0.261 145 G HA3 -0.357 3.603 3.960 0.000 0.000 0.261 145 G C 0.348 175.166 174.900 -0.136 0.000 0.980 145 G CA 0.603 45.657 45.100 -0.077 0.000 0.632 145 G HN 0.596 nan 8.290 nan 0.000 0.533 146 K N 0.592 120.934 120.400 -0.097 0.000 2.183 146 K HA 0.541 4.861 4.320 0.000 0.000 0.274 146 K C 0.130 176.671 176.600 -0.098 0.000 1.009 146 K CA -0.735 55.495 56.287 -0.096 0.000 0.888 146 K CB 2.589 35.049 32.500 -0.067 0.000 1.078 146 K HN 0.013 nan 8.250 nan 0.000 0.459 147 V N 5.355 125.220 119.914 -0.082 0.000 2.397 147 V HA -0.002 4.118 4.120 0.000 0.000 0.262 147 V C 1.071 177.164 176.094 -0.002 0.000 1.047 147 V CA 0.137 62.415 62.300 -0.037 0.000 1.003 147 V CB 0.364 32.170 31.823 -0.028 0.000 1.037 147 V HN 0.660 nan 8.190 nan 0.000 0.480 148 K N 3.397 123.806 120.400 0.014 0.000 2.262 148 K HA 0.334 4.654 4.320 0.000 0.000 0.200 148 K C 0.624 177.311 176.600 0.145 0.000 1.049 148 K CA 0.769 57.102 56.287 0.075 0.000 0.979 148 K CB 0.546 33.105 32.500 0.098 0.000 0.773 148 K HN 0.692 nan 8.250 nan 0.000 0.474 149 A N 1.067 124.001 122.820 0.190 0.000 2.459 149 A HA 0.604 4.924 4.320 0.000 0.000 0.296 149 A C -1.769 175.938 177.584 0.205 0.000 1.039 149 A CA -0.729 51.427 52.037 0.198 0.000 0.698 149 A CB 1.322 20.469 19.000 0.245 0.000 1.261 149 A HN 0.085 nan 8.150 nan 0.000 0.405 150 L N 2.244 123.570 121.223 0.171 0.000 2.410 150 L HA 0.692 5.033 4.340 0.000 0.000 0.270 150 L C -1.524 175.460 176.870 0.190 0.000 0.983 150 L CA -0.337 54.621 54.840 0.196 0.000 0.822 150 L CB 2.023 44.158 42.059 0.126 0.000 1.285 150 L HN 0.667 nan 8.230 nan 0.000 0.409 151 N N 4.372 123.225 118.700 0.254 0.000 2.461 151 N HA 0.528 5.268 4.740 0.000 0.000 0.284 151 N C -1.628 174.046 175.510 0.272 0.000 1.049 151 N CA -0.301 52.881 53.050 0.220 0.000 0.889 151 N CB 2.714 41.327 38.487 0.210 0.000 1.365 151 N HN 0.338 nan 8.380 nan 0.000 0.499 152 V N 1.999 122.031 119.914 0.197 0.000 2.407 152 V HA 0.208 4.329 4.120 0.000 0.000 0.291 152 V C 0.240 176.417 176.094 0.139 0.000 1.018 152 V CA -0.876 61.544 62.300 0.201 0.000 0.842 152 V CB 1.861 33.758 31.823 0.122 0.000 0.996 152 V HN 0.437 nan 8.190 nan 0.000 0.426 153 E N 2.718 123.005 120.200 0.144 0.000 2.437 153 E HA -0.040 4.311 4.350 0.000 0.000 0.263 153 E C 1.029 177.671 176.600 0.069 0.000 1.030 153 E CA 0.194 56.647 56.400 0.088 0.000 0.934 153 E CB 1.138 30.882 29.700 0.073 0.000 0.943 153 E HN 0.830 nan 8.360 nan 0.000 0.444 154 E N 1.239 121.468 120.200 0.048 0.000 2.152 154 E HA -0.098 4.252 4.350 0.000 0.000 0.192 154 E C 0.090 176.710 176.600 0.034 0.000 0.983 154 E CA 0.475 56.897 56.400 0.037 0.000 0.818 154 E CB 0.363 30.080 29.700 0.028 0.000 0.758 154 E HN 0.215 nan 8.360 nan 0.000 0.467 155 S N -0.092 115.629 115.700 0.036 0.000 2.594 155 S HA 0.277 4.747 4.470 0.000 0.000 0.296 155 S C -2.108 172.517 174.600 0.041 0.000 1.124 155 S CA -1.763 56.457 58.200 0.034 0.000 1.011 155 S CB 1.670 64.886 63.200 0.026 0.000 1.016 155 S HN -0.055 nan 8.310 nan 0.000 0.485 156 P HA -0.135 nan 4.420 nan 0.000 0.219 156 P C 1.080 178.410 177.300 0.050 0.000 1.144 156 P CA 1.208 64.345 63.100 0.061 0.000 0.806 156 P CB -0.155 31.581 31.700 0.059 0.000 0.771 157 S N -2.746 112.977 115.700 0.038 0.000 2.558 157 S HA 0.041 4.512 4.470 0.000 0.000 0.217 157 S C 0.628 175.241 174.600 0.023 0.000 0.975 157 S CA -0.206 58.015 58.200 0.035 0.000 0.912 157 S CB -0.498 62.723 63.200 0.034 0.000 0.776 157 S HN 0.000 nan 8.310 nan 0.000 0.526 158 D N 1.295 121.704 120.400 0.014 0.000 2.225 158 D HA 0.455 5.095 4.640 0.000 0.000 0.249 158 D C -0.435 175.843 176.300 -0.037 0.000 1.052 158 D CA -0.396 53.604 54.000 0.000 0.000 0.909 158 D CB 1.895 42.700 40.800 0.009 0.000 1.186 158 D HN 0.007 nan 8.370 nan 0.000 0.431 159 V N 2.754 122.638 119.914 -0.051 0.000 2.572 159 V HA 0.136 4.256 4.120 0.000 0.000 0.274 159 V C 1.118 177.179 176.094 -0.055 0.000 1.075 159 V CA -0.328 61.903 62.300 -0.114 0.000 1.237 159 V CB 0.262 32.011 31.823 -0.123 0.000 1.517 159 V HN 0.418 nan 8.190 nan 0.000 0.616 160 K N 0.932 121.317 120.400 -0.025 0.000 2.202 160 K HA 0.083 4.403 4.320 0.000 0.000 0.201 160 K C 1.593 178.199 176.600 0.010 0.000 1.051 160 K CA 1.374 57.659 56.287 -0.004 0.000 0.977 160 K CB 0.525 33.029 32.500 0.007 0.000 0.792 160 K HN 0.547 nan 8.250 nan 0.000 0.469 161 V N -2.097 117.832 119.914 0.026 0.000 3.548 161 V HA 0.120 4.241 4.120 0.000 0.000 0.279 161 V C 1.341 177.493 176.094 0.096 0.000 1.446 161 V CA 0.402 62.736 62.300 0.056 0.000 1.023 161 V CB 0.743 32.608 31.823 0.070 0.000 0.820 161 V HN 0.155 nan 8.190 nan 0.000 0.438 162 S N 0.616 116.375 115.700 0.098 0.000 2.577 162 S HA 0.408 4.879 4.470 0.000 0.000 0.219 162 S C 1.166 175.940 174.600 0.291 0.000 0.962 162 S CA 0.328 58.654 58.200 0.210 0.000 0.921 162 S CB -0.272 63.071 63.200 0.238 0.000 0.789 162 S HN 0.921 nan 8.310 nan 0.000 0.497 163 G N 0.574 109.444 108.800 0.117 0.000 2.636 163 G HA2 0.491 4.451 3.960 0.000 0.000 0.246 163 G HA3 0.491 4.451 3.960 0.000 0.000 0.246 163 G C 1.044 175.837 174.900 -0.178 0.000 1.216 163 G CA -0.273 44.849 45.100 0.037 0.000 0.854 163 G HN 0.428 nan 8.290 nan 0.000 0.572 164 A N 0.534 122.916 122.820 -0.730 0.000 1.902 164 A HA -0.051 4.269 4.320 0.000 0.000 0.217 164 A C 2.178 179.559 177.584 -0.338 0.000 1.181 164 A CA 2.176 53.603 52.037 -1.017 0.000 0.623 164 A CB -0.448 17.802 19.000 -1.250 0.000 0.818 164 A HN 0.664 nan 8.150 nan 0.000 0.443 165 E N -0.178 119.866 120.200 -0.260 0.000 2.070 165 E HA -0.135 4.215 4.350 0.000 0.000 0.197 165 E C 1.993 178.524 176.600 -0.115 0.000 1.004 165 E CA 1.924 58.220 56.400 -0.173 0.000 0.805 165 E CB -0.918 28.709 29.700 -0.121 0.000 0.744 165 E HN 0.568 nan 8.360 nan 0.000 0.451 166 T N 0.955 115.471 114.554 -0.064 0.000 2.639 166 T HA -0.128 4.222 4.350 0.000 0.000 0.261 166 T C 1.910 176.620 174.700 0.017 0.000 1.053 166 T CA 1.141 63.234 62.100 -0.012 0.000 1.158 166 T CB -0.438 68.446 68.868 0.027 0.000 0.863 166 T HN 0.089 nan 8.240 nan 0.000 0.413 167 I N 1.247 121.867 120.570 0.083 0.000 2.248 167 I HA -0.136 4.034 4.170 0.000 0.000 0.248 167 I C 2.006 178.175 176.117 0.087 0.000 1.107 167 I CA 1.000 62.392 61.300 0.153 0.000 1.373 167 I CB -0.433 37.752 38.000 0.307 0.000 1.055 167 I HN 0.119 nan 8.210 nan 0.000 0.418 168 L N 0.811 122.032 121.223 -0.003 0.000 2.046 168 L HA -0.030 4.310 4.340 0.000 0.000 0.208 168 L C 2.300 179.063 176.870 -0.177 0.000 1.077 168 L CA 2.208 56.910 54.840 -0.229 0.000 0.747 168 L CB -1.610 40.147 42.059 -0.504 0.000 0.896 168 L HN 0.312 nan 8.230 nan 0.000 0.432 169 G N -1.834 106.896 108.800 -0.117 0.000 2.679 169 G HA2 -0.155 3.805 3.960 0.000 0.000 0.212 169 G HA3 -0.155 3.805 3.960 0.000 0.000 0.212 169 G C 1.276 176.142 174.900 -0.057 0.000 1.137 169 G CA 0.455 45.502 45.100 -0.087 0.000 0.787 169 G HN 0.580 nan 8.290 nan 0.000 0.534 170 Q N -0.662 119.110 119.800 -0.047 0.000 2.352 170 Q HA 0.306 4.646 4.340 0.000 0.000 0.212 170 Q C 0.854 176.815 176.000 -0.065 0.000 0.888 170 Q CA -0.255 55.538 55.803 -0.016 0.000 0.934 170 Q CB 0.769 29.534 28.738 0.045 0.000 1.093 170 Q HN 0.434 nan 8.270 nan 0.000 0.523 171 I N 0.000 120.453 120.570 -0.195 0.000 2.984 171 I HA 0.000 4.170 4.170 0.000 0.000 0.288 171 I CA 0.000 61.074 61.300 -0.377 0.000 1.566 171 I CB 0.000 37.655 38.000 -0.575 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494