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 3d6l_1_A DATA FIRST_RESID 2 DATA SEQUENCE RDMGEPKLKI VAMPSDTNPA GNIFGGWILS QIDLAGAIAA RELSPERVVT DATA SEQUENCE ISMDKVVFKE PVFIGDIISC YSKVVNVGNT SISVEVEVTA QRVDSQGCTS DATA SEQUENCE CINVTSALVT YVSVTRDGKK NPISEELKRI HGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.210 176.300 -0.149 0.000 0.893 2 R CA 0.000 55.983 56.100 -0.196 0.000 0.921 2 R CB 0.000 30.128 30.300 -0.287 0.000 0.687 3 D N 2.270 122.587 120.400 -0.138 0.000 4.399 3 D HA -0.055 4.518 4.640 -0.113 0.000 0.119 3 D C -0.109 176.174 176.300 -0.029 0.000 0.488 3 D CA -0.029 53.932 54.000 -0.066 0.000 0.601 3 D CB -0.883 39.890 40.800 -0.044 0.000 1.656 3 D HN 0.444 nan 8.370 nan 0.000 0.165 4 M N -0.107 119.475 119.600 -0.031 0.000 3.029 4 M HA 0.610 5.023 4.480 -0.113 0.000 0.267 4 M C 0.849 177.215 176.300 0.111 0.000 1.270 4 M CA 0.342 55.664 55.300 0.037 0.000 1.101 4 M CB -0.143 32.481 32.600 0.039 0.000 1.266 4 M HN 0.321 nan 8.290 nan 0.000 0.503 5 G N 2.070 110.927 108.800 0.096 0.000 2.681 5 G HA2 -0.219 3.673 3.960 -0.113 0.000 0.220 5 G HA3 -0.219 3.673 3.960 -0.113 0.000 0.220 5 G C -0.732 174.288 174.900 0.200 0.000 1.353 5 G CA -0.121 45.049 45.100 0.118 0.000 0.872 5 G HN 0.895 nan 8.290 nan 0.000 0.557 6 E N 0.212 120.498 120.200 0.143 0.000 2.314 6 E HA 0.614 4.896 4.350 -0.113 0.000 0.262 6 E C -2.522 174.079 176.600 0.002 0.000 1.093 6 E CA -1.632 54.844 56.400 0.127 0.000 0.908 6 E CB 0.663 30.395 29.700 0.053 0.000 1.091 6 E HN 0.373 nan 8.360 nan 0.000 0.425 7 P HA -0.014 nan 4.420 nan 0.000 0.268 7 P C -0.014 177.139 177.300 -0.244 0.000 1.205 7 P CA -0.263 62.511 63.100 -0.543 0.000 0.771 7 P CB 0.593 31.930 31.700 -0.605 0.000 0.858 8 K N 1.115 121.387 120.400 -0.212 0.000 2.243 8 K HA 0.117 4.369 4.320 -0.113 0.000 0.201 8 K C 0.403 176.925 176.600 -0.130 0.000 1.051 8 K CA 0.849 57.059 56.287 -0.128 0.000 0.970 8 K CB -0.042 32.399 32.500 -0.098 0.000 0.755 8 K HN 0.302 nan 8.250 nan 0.000 0.465 9 L N 0.060 121.184 121.223 -0.165 0.000 2.409 9 L HA 0.392 4.665 4.340 -0.113 0.000 0.262 9 L C -1.189 175.592 176.870 -0.148 0.000 0.992 9 L CA -0.516 54.242 54.840 -0.137 0.000 0.817 9 L CB 2.200 44.178 42.059 -0.135 0.000 1.350 9 L HN -0.201 nan 8.230 nan 0.000 0.411 10 K N 2.964 123.309 120.400 -0.092 0.000 2.652 10 K HA 0.763 5.015 4.320 -0.113 0.000 0.249 10 K C -1.851 174.750 176.600 0.003 0.000 0.986 10 K CA -0.310 55.944 56.287 -0.056 0.000 0.867 10 K CB 1.026 33.489 32.500 -0.061 0.000 1.201 10 K HN 0.452 nan 8.250 nan 0.000 0.450 11 I N 1.821 122.424 120.570 0.055 0.000 2.934 11 I HA 0.444 4.547 4.170 -0.113 0.000 0.306 11 I C -0.522 175.708 176.117 0.188 0.000 1.110 11 I CA -1.247 60.132 61.300 0.133 0.000 1.019 11 I CB 1.862 39.986 38.000 0.206 0.000 1.227 11 I HN 0.061 nan 8.210 nan 0.000 0.434 12 V N 2.576 122.596 119.914 0.177 0.000 2.509 12 V HA 0.665 4.718 4.120 -0.113 0.000 0.284 12 V C 0.595 176.774 176.094 0.143 0.000 1.047 12 V CA -0.713 61.671 62.300 0.139 0.000 0.952 12 V CB 1.235 33.104 31.823 0.077 0.000 0.988 12 V HN 0.915 nan 8.190 nan 0.000 0.469 13 A N 7.159 129.995 122.820 0.026 0.000 2.396 13 A HA 0.604 4.856 4.320 -0.113 0.000 0.279 13 A C 0.049 177.490 177.584 -0.239 0.000 1.165 13 A CA -0.302 51.547 52.037 -0.313 0.000 0.824 13 A CB -0.131 18.667 19.000 -0.337 0.000 1.100 13 A HN 0.703 nan 8.150 nan 0.000 0.516 14 M N 3.342 122.765 119.600 -0.295 0.000 2.444 14 M HA 0.286 4.698 4.480 -0.113 0.000 0.319 14 M C -1.661 174.533 176.300 -0.178 0.000 1.183 14 M CA -2.440 52.762 55.300 -0.163 0.000 1.032 14 M CB 0.678 33.224 32.600 -0.089 0.000 1.569 14 M HN 0.269 nan 8.290 nan 0.000 0.468 15 P HA -0.124 nan 4.420 nan 0.000 0.220 15 P C 1.186 178.432 177.300 -0.090 0.000 1.144 15 P CA 1.313 64.362 63.100 -0.085 0.000 0.800 15 P CB 0.043 31.711 31.700 -0.053 0.000 0.772 16 S N -1.969 113.676 115.700 -0.091 0.000 2.522 16 S HA -0.049 4.354 4.470 -0.113 0.000 0.227 16 S C 1.108 175.652 174.600 -0.095 0.000 0.986 16 S CA 0.587 58.744 58.200 -0.071 0.000 0.929 16 S CB -0.732 62.446 63.200 -0.037 0.000 0.769 16 S HN 0.084 nan 8.310 nan 0.000 0.529 17 D N 2.744 123.027 120.400 -0.195 0.000 2.395 17 D HA 0.130 4.703 4.640 -0.113 0.000 0.226 17 D C 0.520 176.739 176.300 -0.135 0.000 1.146 17 D CA 0.242 54.079 54.000 -0.273 0.000 0.830 17 D CB 0.361 40.613 40.800 -0.914 0.000 0.958 17 D HN 0.632 nan 8.370 nan 0.000 0.501 18 T N -0.720 113.787 114.554 -0.079 0.000 2.902 18 T HA 0.388 4.670 4.350 -0.113 0.000 0.280 18 T C 0.413 175.107 174.700 -0.011 0.000 0.992 18 T CA -0.978 61.111 62.100 -0.019 0.000 1.015 18 T CB 1.561 70.410 68.868 -0.032 0.000 1.044 18 T HN -0.020 nan 8.240 nan 0.000 0.520 19 N N 0.211 118.931 118.700 0.034 0.000 2.476 19 N HA 0.410 5.083 4.740 -0.113 0.000 0.276 19 N C -2.293 173.191 175.510 -0.043 0.000 1.204 19 N CA -2.534 50.499 53.050 -0.029 0.000 0.974 19 N CB -0.439 38.109 38.487 0.102 0.000 1.204 19 N HN 0.205 nan 8.380 nan 0.000 0.543 20 P HA -0.110 nan 4.420 nan 0.000 0.220 20 P C 0.673 177.960 177.300 -0.021 0.000 1.144 20 P CA 1.704 64.775 63.100 -0.047 0.000 0.800 20 P CB -0.029 31.641 31.700 -0.050 0.000 0.772 21 A N -1.371 121.448 122.820 -0.002 0.000 2.067 21 A HA 0.357 4.609 4.320 -0.113 0.000 0.217 21 A C 1.872 179.462 177.584 0.010 0.000 1.156 21 A CA 1.356 53.398 52.037 0.009 0.000 0.683 21 A CB -0.912 18.103 19.000 0.024 0.000 0.808 21 A HN 0.268 nan 8.150 nan 0.000 0.455 22 G N -1.457 107.351 108.800 0.015 0.000 2.211 22 G HA2 -0.184 3.708 3.960 -0.113 0.000 0.201 22 G HA3 -0.184 3.708 3.960 -0.113 0.000 0.201 22 G C -0.056 174.878 174.900 0.058 0.000 0.997 22 G CA 0.034 45.142 45.100 0.013 0.000 0.652 22 G HN 0.443 nan 8.290 nan 0.000 0.500 23 N N 0.715 119.476 118.700 0.102 0.000 2.445 23 N HA 0.471 5.143 4.740 -0.113 0.000 0.264 23 N C 0.704 176.283 175.510 0.115 0.000 1.227 23 N CA -0.461 52.694 53.050 0.174 0.000 0.963 23 N CB 0.587 39.186 38.487 0.186 0.000 1.188 23 N HN 0.073 nan 8.380 nan 0.000 0.491 24 I N 1.541 122.170 120.570 0.097 0.000 2.668 24 I HA -0.031 4.071 4.170 -0.113 0.000 0.285 24 I C 0.838 177.043 176.117 0.147 0.000 1.168 24 I CA -0.075 61.249 61.300 0.039 0.000 1.424 24 I CB -0.994 36.974 38.000 -0.052 0.000 1.377 24 I HN 0.414 nan 8.210 nan 0.000 0.560 25 F N 5.510 125.466 119.950 0.010 0.000 2.602 25 F HA 0.152 4.612 4.527 -0.111 0.000 0.385 25 F C 1.574 177.449 175.800 0.125 0.000 1.063 25 F CA -0.078 57.952 58.000 0.050 0.000 1.233 25 F CB 0.932 39.969 39.000 0.061 0.000 1.067 25 F HN 0.680 nan 8.300 nan 0.000 0.564 26 G N 4.112 112.684 108.800 -0.381 0.000 2.442 26 G HA2 -0.257 3.636 3.960 -0.113 0.000 0.219 26 G HA3 -0.257 3.636 3.960 -0.113 0.000 0.219 26 G C 1.583 176.170 174.900 -0.521 0.000 1.141 26 G CA 0.682 45.507 45.100 -0.459 0.000 0.763 26 G HN 0.938 nan 8.290 nan 0.000 0.554 27 G N -0.231 107.748 108.800 -1.368 0.000 2.432 27 G HA2 -0.238 3.655 3.960 -0.113 0.000 0.219 27 G HA3 -0.238 3.655 3.960 -0.113 0.000 0.219 27 G C 1.546 176.260 174.900 -0.311 0.000 1.135 27 G CA 0.874 45.441 45.100 -0.889 0.000 0.767 27 G HN 0.509 nan 8.290 nan 0.000 0.550 28 W N 1.301 122.385 121.300 -0.359 0.000 2.358 28 W HA -0.030 4.563 4.660 -0.111 0.000 0.303 28 W C 2.300 178.795 176.519 -0.041 0.000 1.208 28 W CA 1.401 58.723 57.345 -0.039 0.000 1.274 28 W CB -0.101 29.413 29.460 0.090 0.000 1.138 28 W HN 0.190 nan 8.180 nan 0.000 0.515 29 I N 0.060 120.707 120.570 0.129 0.000 2.179 29 I HA -0.313 3.789 4.170 -0.113 0.000 0.242 29 I C 2.244 178.288 176.117 -0.122 0.000 1.088 29 I CA 0.876 62.173 61.300 -0.005 0.000 1.357 29 I CB -1.039 37.089 38.000 0.214 0.000 1.051 29 I HN -0.041 nan 8.210 nan 0.000 0.409 30 L N 0.598 121.793 121.223 -0.046 0.000 2.127 30 L HA -0.196 4.076 4.340 -0.113 0.000 0.211 30 L C 2.663 179.465 176.870 -0.113 0.000 1.089 30 L CA 1.643 56.448 54.840 -0.059 0.000 0.757 30 L CB -1.069 40.985 42.059 -0.010 0.000 0.899 30 L HN 0.169 nan 8.230 nan 0.000 0.434 31 S N -1.102 114.496 115.700 -0.170 0.000 2.355 31 S HA -0.184 4.218 4.470 -0.113 0.000 0.222 31 S C 1.820 176.277 174.600 -0.238 0.000 1.031 31 S CA 0.845 58.934 58.200 -0.185 0.000 0.993 31 S CB -0.184 62.888 63.200 -0.213 0.000 0.859 31 S HN 0.465 nan 8.310 nan 0.000 0.453 32 Q N 1.052 120.618 119.800 -0.390 0.000 2.096 32 Q HA -0.009 4.264 4.340 -0.113 0.000 0.204 32 Q C 2.186 178.067 176.000 -0.199 0.000 0.982 32 Q CA 1.169 56.755 55.803 -0.362 0.000 0.850 32 Q CB -0.758 27.669 28.738 -0.519 0.000 0.901 32 Q HN 0.550 nan 8.270 nan 0.000 0.422 33 I N 0.965 121.442 120.570 -0.155 0.000 2.179 33 I HA -0.258 3.845 4.170 -0.113 0.000 0.242 33 I C 2.169 178.271 176.117 -0.026 0.000 1.088 33 I CA 1.385 62.635 61.300 -0.083 0.000 1.357 33 I CB -0.285 37.665 38.000 -0.083 0.000 1.051 33 I HN 0.123 nan 8.210 nan 0.000 0.409 34 D N 1.025 121.411 120.400 -0.024 0.000 2.104 34 D HA -0.166 4.406 4.640 -0.113 0.000 0.194 34 D C 2.257 178.603 176.300 0.077 0.000 0.994 34 D CA 1.502 55.536 54.000 0.057 0.000 0.830 34 D CB -0.087 40.722 40.800 0.016 0.000 0.959 34 D HN 0.225 nan 8.370 nan 0.000 0.452 35 L N -0.057 121.153 121.223 -0.023 0.000 2.056 35 L HA -0.074 4.198 4.340 -0.113 0.000 0.207 35 L C 2.617 179.438 176.870 -0.082 0.000 1.078 35 L CA 1.107 55.913 54.840 -0.057 0.000 0.749 35 L CB -0.442 41.564 42.059 -0.088 0.000 0.901 35 L HN 0.018 nan 8.230 nan 0.000 0.433 36 A N 0.255 123.026 122.820 -0.081 0.000 1.898 36 A HA -0.103 4.150 4.320 -0.113 0.000 0.216 36 A C 2.393 179.930 177.584 -0.079 0.000 1.181 36 A CA 1.623 53.608 52.037 -0.087 0.000 0.620 36 A CB -1.211 17.735 19.000 -0.089 0.000 0.819 36 A HN 0.434 nan 8.150 nan 0.000 0.442 37 G N -0.416 108.373 108.800 -0.019 0.000 2.418 37 G HA2 -0.010 3.882 3.960 -0.113 0.000 0.217 37 G HA3 -0.010 3.882 3.960 -0.113 0.000 0.217 37 G C 1.741 176.413 174.900 -0.380 0.000 1.158 37 G CA 1.466 46.572 45.100 0.009 0.000 0.771 37 G HN 0.784 nan 8.290 nan 0.000 0.545 38 A N 0.822 123.340 122.820 -0.504 0.000 1.902 38 A HA 0.024 4.277 4.320 -0.113 0.000 0.217 38 A C 2.395 179.725 177.584 -0.424 0.000 1.181 38 A CA 1.325 52.913 52.037 -0.749 0.000 0.623 38 A CB -0.389 18.384 19.000 -0.378 0.000 0.818 38 A HN 0.376 nan 8.150 nan 0.000 0.443 39 I N -0.230 120.190 120.570 -0.250 0.000 2.208 39 I HA -0.324 3.778 4.170 -0.113 0.000 0.245 39 I C 2.927 178.946 176.117 -0.164 0.000 1.097 39 I CA 1.154 62.353 61.300 -0.168 0.000 1.363 39 I CB -0.264 37.666 38.000 -0.116 0.000 1.051 39 I HN 0.378 nan 8.210 nan 0.000 0.413 40 A N 0.481 123.196 122.820 -0.176 0.000 1.898 40 A HA -0.076 4.177 4.320 -0.113 0.000 0.216 40 A C 2.529 179.996 177.584 -0.195 0.000 1.181 40 A CA 1.593 53.547 52.037 -0.139 0.000 0.620 40 A CB -0.790 18.158 19.000 -0.087 0.000 0.819 40 A HN 0.411 nan 8.150 nan 0.000 0.442 41 A N -0.351 122.293 122.820 -0.292 0.000 1.930 41 A HA -0.124 4.128 4.320 -0.113 0.000 0.217 41 A C 2.191 179.631 177.584 -0.240 0.000 1.175 41 A CA 1.345 53.205 52.037 -0.294 0.000 0.627 41 A CB -0.444 18.274 19.000 -0.471 0.000 0.815 41 A HN 0.503 nan 8.150 nan 0.000 0.443 42 R N -0.350 120.011 120.500 -0.232 0.000 2.237 42 R HA -0.094 4.179 4.340 -0.113 0.000 0.219 42 R C 1.683 177.918 176.300 -0.109 0.000 1.080 42 R CA 1.108 57.116 56.100 -0.153 0.000 0.995 42 R CB -0.214 30.005 30.300 -0.135 0.000 0.875 42 R HN 0.676 nan 8.270 nan 0.000 0.462 43 E N 0.288 120.414 120.200 -0.124 0.000 2.267 43 E HA -0.182 4.101 4.350 -0.113 0.000 0.197 43 E C 1.288 177.824 176.600 -0.106 0.000 0.998 43 E CA 0.903 57.253 56.400 -0.083 0.000 0.830 43 E CB 0.085 29.719 29.700 -0.110 0.000 0.751 43 E HN 0.291 nan 8.360 nan 0.000 0.491 44 L N -0.940 120.174 121.223 -0.182 0.000 2.616 44 L HA 0.140 4.412 4.340 -0.113 0.000 0.229 44 L C 0.656 177.484 176.870 -0.070 0.000 1.110 44 L CA -0.058 54.704 54.840 -0.130 0.000 0.884 44 L CB 0.981 42.921 42.059 -0.199 0.000 1.115 44 L HN -0.164 nan 8.230 nan 0.000 0.481 45 S N -0.892 114.765 115.700 -0.072 0.000 2.592 45 S HA 0.285 4.688 4.470 -0.113 0.000 0.151 45 S C -2.182 172.387 174.600 -0.052 0.000 1.280 45 S CA -0.831 57.337 58.200 -0.054 0.000 1.187 45 S CB 0.443 63.607 63.200 -0.060 0.000 1.471 45 S HN -0.165 nan 8.310 nan 0.000 0.409 46 P HA -0.113 nan 4.420 nan 0.000 0.216 46 P C 1.130 178.410 177.300 -0.034 0.000 1.153 46 P CA 1.312 64.394 63.100 -0.031 0.000 0.858 46 P CB 0.252 31.944 31.700 -0.013 0.000 0.789 47 E N -1.268 118.916 120.200 -0.027 0.000 2.028 47 E HA -0.048 4.235 4.350 -0.113 0.000 0.191 47 E C 1.109 177.691 176.600 -0.029 0.000 0.988 47 E CA 1.043 57.428 56.400 -0.024 0.000 0.799 47 E CB 0.062 29.753 29.700 -0.016 0.000 0.755 47 E HN 0.017 nan 8.360 nan 0.000 0.447 48 R N -0.725 119.755 120.500 -0.033 0.000 2.604 48 R HA 0.337 4.609 4.340 -0.113 0.000 0.261 48 R C -1.923 174.357 176.300 -0.033 0.000 1.080 48 R CA -0.479 55.602 56.100 -0.031 0.000 0.917 48 R CB 1.460 31.750 30.300 -0.017 0.000 1.252 48 R HN 0.033 nan 8.270 nan 0.000 0.456 49 V N 0.648 120.541 119.914 -0.035 0.000 2.823 49 V HA 0.835 4.887 4.120 -0.113 0.000 0.312 49 V C -0.525 175.606 176.094 0.062 0.000 1.072 49 V CA -0.799 61.502 62.300 0.001 0.000 0.937 49 V CB 1.710 33.500 31.823 -0.056 0.000 1.013 49 V HN 0.531 nan 8.190 nan 0.000 0.430 50 V N 0.785 120.759 119.914 0.099 0.000 2.555 50 V HA 0.720 4.772 4.120 -0.113 0.000 0.302 50 V C 0.130 176.310 176.094 0.145 0.000 1.038 50 V CA -0.060 62.301 62.300 0.103 0.000 0.887 50 V CB 1.618 33.466 31.823 0.042 0.000 0.991 50 V HN 1.047 nan 8.190 nan 0.000 0.434 51 T N 6.837 121.459 114.554 0.113 0.000 2.779 51 T HA 0.375 4.657 4.350 -0.113 0.000 0.296 51 T C 1.138 175.764 174.700 -0.124 0.000 0.938 51 T CA 0.672 62.718 62.100 -0.091 0.000 1.119 51 T CB 0.594 69.398 68.868 -0.105 0.000 0.891 51 T HN 0.872 nan 8.240 nan 0.000 0.526 52 I N 0.495 120.955 120.570 -0.183 0.000 3.790 52 I HA 0.312 4.415 4.170 -0.113 0.000 0.305 52 I C 0.770 176.808 176.117 -0.133 0.000 1.253 52 I CA -0.392 60.836 61.300 -0.120 0.000 1.355 52 I CB 0.340 38.290 38.000 -0.084 0.000 1.137 52 I HN 0.568 nan 8.210 nan 0.000 0.435 53 S N 0.209 115.792 115.700 -0.194 0.000 2.588 53 S HA 0.693 5.096 4.470 -0.113 0.000 0.269 53 S C -1.002 173.484 174.600 -0.190 0.000 1.157 53 S CA -0.850 57.256 58.200 -0.156 0.000 0.824 53 S CB 1.952 65.085 63.200 -0.112 0.000 1.126 53 S HN 0.143 nan 8.310 nan 0.000 0.464 54 M N 1.786 121.306 119.600 -0.134 0.000 2.267 54 M HA 0.482 4.894 4.480 -0.113 0.000 0.289 54 M C -1.802 174.444 176.300 -0.090 0.000 1.043 54 M CA -0.301 54.924 55.300 -0.124 0.000 0.928 54 M CB 2.231 34.765 32.600 -0.110 0.000 1.613 54 M HN 0.799 nan 8.290 nan 0.000 0.450 55 D N 2.424 122.772 120.400 -0.086 0.000 2.477 55 D HA 0.376 4.948 4.640 -0.113 0.000 0.234 55 D C -0.405 175.851 176.300 -0.073 0.000 1.048 55 D CA -0.233 53.727 54.000 -0.068 0.000 0.959 55 D CB 1.836 42.602 40.800 -0.057 0.000 1.408 55 D HN 0.431 nan 8.370 nan 0.000 0.496 56 K N -0.029 120.334 120.400 -0.063 0.000 3.071 56 K HA -0.155 4.098 4.320 -0.113 0.000 0.262 56 K C -0.176 176.361 176.600 -0.106 0.000 0.977 56 K CA 0.289 56.535 56.287 -0.068 0.000 0.721 56 K CB -2.292 30.176 32.500 -0.054 0.000 1.293 56 K HN 0.365 nan 8.250 nan 0.000 0.475 57 V N -0.896 118.934 119.914 -0.140 0.000 2.498 57 V HA 0.497 4.549 4.120 -0.113 0.000 0.279 57 V C 0.102 176.015 176.094 -0.301 0.000 1.048 57 V CA -0.556 61.593 62.300 -0.252 0.000 0.967 57 V CB 1.767 33.406 31.823 -0.307 0.000 0.988 57 V HN 0.077 nan 8.190 nan 0.000 0.473 58 V N 7.121 126.815 119.914 -0.365 0.000 2.525 58 V HA 0.449 4.502 4.120 -0.113 0.000 0.299 58 V C -0.606 175.275 176.094 -0.354 0.000 1.034 58 V CA -0.358 61.788 62.300 -0.257 0.000 0.863 58 V CB 1.509 33.264 31.823 -0.113 0.000 0.999 58 V HN 0.818 nan 8.190 nan 0.000 0.423 59 F N 4.237 124.179 119.950 -0.013 0.000 2.515 59 F HA 0.372 4.833 4.527 -0.110 0.000 0.353 59 F C 1.496 177.289 175.800 -0.011 0.000 1.213 59 F CA -0.420 57.572 58.000 -0.013 0.000 1.194 59 F CB 0.395 39.388 39.000 -0.011 0.000 1.488 59 F HN 0.471 nan 8.300 nan 0.000 0.619 60 K N 0.487 120.935 120.400 0.081 0.000 2.097 60 K HA -0.064 4.188 4.320 -0.113 0.000 0.205 60 K C 0.405 177.036 176.600 0.052 0.000 1.050 60 K CA 1.045 57.360 56.287 0.048 0.000 0.938 60 K CB 0.155 32.660 32.500 0.010 0.000 0.718 60 K HN 0.331 nan 8.250 nan 0.000 0.442 61 E N -0.611 119.620 120.200 0.053 0.000 2.372 61 E HA 0.265 4.547 4.350 -0.113 0.000 0.279 61 E C -2.887 173.697 176.600 -0.028 0.000 0.946 61 E CA -2.466 53.936 56.400 0.004 0.000 0.769 61 E CB 1.722 31.405 29.700 -0.028 0.000 1.230 61 E HN -0.267 nan 8.360 nan 0.000 0.442 62 P HA 0.118 nan 4.420 nan 0.000 0.269 62 P C -0.905 176.136 177.300 -0.432 0.000 1.209 62 P CA -0.298 62.691 63.100 -0.184 0.000 0.776 62 P CB 0.522 32.141 31.700 -0.136 0.000 0.876 63 V N 3.438 123.177 119.914 -0.291 0.000 2.483 63 V HA 0.435 4.488 4.120 -0.113 0.000 0.295 63 V C -0.020 175.946 176.094 -0.213 0.000 1.035 63 V CA -0.340 61.792 62.300 -0.281 0.000 0.896 63 V CB 0.676 32.496 31.823 -0.006 0.000 0.986 63 V HN 0.400 nan 8.190 nan 0.000 0.447 64 F N 2.631 122.592 119.950 0.018 0.000 2.523 64 F HA 0.584 5.045 4.527 -0.111 0.000 0.329 64 F C 0.528 176.301 175.800 -0.046 0.000 1.061 64 F CA -1.230 56.763 58.000 -0.012 0.000 0.967 64 F CB 1.461 40.460 39.000 -0.001 0.000 1.218 64 F HN 0.258 nan 8.300 nan 0.000 0.480 65 I N 1.854 122.518 120.570 0.157 0.000 2.826 65 I HA 0.006 4.108 4.170 -0.113 0.000 0.295 65 I C 1.154 177.304 176.117 0.055 0.000 1.213 65 I CA 1.534 62.852 61.300 0.031 0.000 1.436 65 I CB -0.237 37.761 38.000 -0.003 0.000 1.348 65 I HN 0.974 nan 8.210 nan 0.000 0.570 66 G N 3.957 112.767 108.800 0.017 0.000 2.258 66 G HA2 -0.226 3.666 3.960 -0.113 0.000 0.233 66 G HA3 -0.226 3.666 3.960 -0.113 0.000 0.233 66 G C 0.081 175.014 174.900 0.054 0.000 1.006 66 G CA -0.303 44.818 45.100 0.035 0.000 0.620 66 G HN 0.598 nan 8.290 nan 0.000 0.511 67 D N 1.621 122.064 120.400 0.071 0.000 2.525 67 D HA 0.285 4.857 4.640 -0.113 0.000 0.235 67 D C 1.044 177.395 176.300 0.085 0.000 1.137 67 D CA 0.289 54.336 54.000 0.078 0.000 0.868 67 D CB 0.502 41.344 40.800 0.069 0.000 1.180 67 D HN 0.246 nan 8.370 nan 0.000 0.465 68 I N 3.408 124.029 120.570 0.084 0.000 2.301 68 I HA 0.174 4.277 4.170 -0.113 0.000 0.292 68 I C 0.441 176.620 176.117 0.104 0.000 1.046 68 I CA -0.568 60.786 61.300 0.091 0.000 1.282 68 I CB -0.061 37.980 38.000 0.068 0.000 1.409 68 I HN 0.125 nan 8.210 nan 0.000 0.484 69 I N 5.472 126.127 120.570 0.141 0.000 2.331 69 I HA 0.186 4.288 4.170 -0.113 0.000 0.292 69 I C 0.516 176.660 176.117 0.046 0.000 0.998 69 I CA 0.528 61.906 61.300 0.130 0.000 1.267 69 I CB 1.131 39.270 38.000 0.231 0.000 1.386 69 I HN 0.447 nan 8.210 nan 0.000 0.476 70 S N 4.904 120.613 115.700 0.016 0.000 2.454 70 S HA 0.488 4.890 4.470 -0.113 0.000 0.306 70 S C -0.900 173.605 174.600 -0.158 0.000 1.100 70 S CA -0.553 57.571 58.200 -0.127 0.000 1.087 70 S CB 1.005 64.119 63.200 -0.144 0.000 1.019 70 S HN 0.585 nan 8.310 nan 0.000 0.480 71 C N 4.086 123.225 119.300 -0.269 0.000 2.281 71 C HA 0.550 4.943 4.460 -0.113 0.000 0.323 71 C C -0.519 174.305 174.990 -0.277 0.000 1.270 71 C CA -0.988 57.928 59.018 -0.171 0.000 1.559 71 C CB -1.390 26.273 27.740 -0.129 0.000 2.239 71 C HN 0.812 nan 8.230 nan 0.000 0.488 72 Y N 1.167 121.455 120.300 -0.019 0.000 2.419 72 Y HA 0.579 5.061 4.550 -0.114 0.000 0.328 72 Y C 0.796 176.688 175.900 -0.013 0.000 1.162 72 Y CA -0.114 57.978 58.100 -0.013 0.000 1.174 72 Y CB 1.274 39.729 38.460 -0.008 0.000 1.228 72 Y HN 0.593 nan 8.280 nan 0.000 0.473 73 S N 1.928 117.716 115.700 0.146 0.000 2.541 73 S HA 0.517 4.920 4.470 -0.113 0.000 0.280 73 S C -1.294 173.356 174.600 0.083 0.000 1.112 73 S CA -1.180 57.069 58.200 0.082 0.000 0.925 73 S CB 1.757 64.975 63.200 0.030 0.000 1.067 73 S HN 0.520 nan 8.310 nan 0.000 0.479 74 K N 2.303 122.746 120.400 0.071 0.000 2.545 74 K HA 0.483 4.736 4.320 -0.113 0.000 0.252 74 K C -1.217 175.432 176.600 0.082 0.000 0.948 74 K CA -0.566 55.767 56.287 0.076 0.000 0.827 74 K CB 1.152 33.693 32.500 0.068 0.000 1.128 74 K HN 0.453 nan 8.250 nan 0.000 0.429 75 V N 5.169 125.141 119.914 0.096 0.000 2.450 75 V HA -0.032 4.020 4.120 -0.113 0.000 0.281 75 V C 1.026 177.247 176.094 0.211 0.000 1.019 75 V CA 0.137 62.499 62.300 0.103 0.000 1.062 75 V CB 0.999 32.861 31.823 0.064 0.000 0.979 75 V HN 0.719 nan 8.190 nan 0.000 0.477 76 V N 4.382 124.382 119.914 0.143 0.000 2.949 76 V HA 0.181 4.233 4.120 -0.113 0.000 0.245 76 V C 0.681 176.900 176.094 0.209 0.000 1.086 76 V CA 0.871 63.271 62.300 0.167 0.000 1.097 76 V CB 0.164 32.035 31.823 0.081 0.000 0.762 76 V HN 0.964 nan 8.190 nan 0.000 0.470 77 N N -1.524 117.193 118.700 0.029 0.000 2.367 77 N HA 0.548 5.221 4.740 -0.113 0.000 0.278 77 N C -1.660 173.625 175.510 -0.374 0.000 1.117 77 N CA -0.219 52.773 53.050 -0.097 0.000 0.867 77 N CB 2.712 41.187 38.487 -0.019 0.000 1.649 77 N HN -0.143 nan 8.380 nan 0.000 0.479 78 V N 1.344 120.932 119.914 -0.545 0.000 2.577 78 V HA 0.777 4.829 4.120 -0.113 0.000 0.303 78 V C 0.717 176.671 176.094 -0.233 0.000 1.042 78 V CA -0.491 61.521 62.300 -0.480 0.000 0.872 78 V CB 1.267 32.629 31.823 -0.769 0.000 0.998 78 V HN 0.793 nan 8.190 nan 0.000 0.423 79 G N 2.459 111.172 108.800 -0.145 0.000 2.849 79 G HA2 0.216 4.108 3.960 -0.113 0.000 0.174 79 G HA3 0.216 4.108 3.960 -0.113 0.000 0.174 79 G C 0.693 175.556 174.900 -0.063 0.000 1.370 79 G CA 0.348 45.401 45.100 -0.078 0.000 1.040 79 G HN 0.694 nan 8.290 nan 0.000 0.582 80 N N -1.289 117.387 118.700 -0.040 0.000 2.207 80 N HA -0.060 4.612 4.740 -0.113 0.000 0.182 80 N C 1.831 177.321 175.510 -0.032 0.000 1.020 80 N CA 2.614 55.647 53.050 -0.029 0.000 0.858 80 N CB 0.123 38.599 38.487 -0.018 0.000 0.991 80 N HN 0.435 nan 8.380 nan 0.000 0.427 81 T N -3.712 110.822 114.554 -0.034 0.000 2.986 81 T HA 0.243 4.525 4.350 -0.113 0.000 0.264 81 T C 0.463 175.143 174.700 -0.033 0.000 0.964 81 T CA -0.069 62.013 62.100 -0.030 0.000 0.895 81 T CB -0.510 68.347 68.868 -0.019 0.000 1.163 81 T HN 0.210 nan 8.240 nan 0.000 0.517 82 S N 1.268 116.943 115.700 -0.043 0.000 2.617 82 S HA 0.770 5.172 4.470 -0.113 0.000 0.283 82 S C -0.587 173.976 174.600 -0.062 0.000 1.189 82 S CA -0.858 57.319 58.200 -0.039 0.000 1.036 82 S CB 0.765 63.940 63.200 -0.042 0.000 1.014 82 S HN 0.396 nan 8.310 nan 0.000 0.522 83 I N 1.791 122.346 120.570 -0.025 0.000 2.500 83 I HA 0.292 4.394 4.170 -0.113 0.000 0.286 83 I C -0.560 175.574 176.117 0.028 0.000 1.063 83 I CA -0.476 60.801 61.300 -0.040 0.000 1.062 83 I CB 2.268 40.249 38.000 -0.031 0.000 1.223 83 I HN 0.558 nan 8.210 nan 0.000 0.435 84 S N 4.890 120.573 115.700 -0.028 0.000 2.508 84 S HA 0.699 5.102 4.470 -0.113 0.000 0.284 84 S C -0.295 174.327 174.600 0.037 0.000 1.192 84 S CA -0.631 57.570 58.200 0.002 0.000 1.070 84 S CB 1.904 65.091 63.200 -0.022 0.000 1.004 84 S HN 0.327 nan 8.310 nan 0.000 0.493 85 V N 2.700 122.657 119.914 0.072 0.000 2.577 85 V HA 0.379 4.432 4.120 -0.113 0.000 0.303 85 V C -0.365 175.763 176.094 0.055 0.000 1.042 85 V CA -0.828 61.524 62.300 0.086 0.000 0.872 85 V CB 1.864 33.781 31.823 0.158 0.000 0.998 85 V HN 0.813 nan 8.190 nan 0.000 0.423 86 E N 3.582 123.808 120.200 0.044 0.000 2.229 86 E HA 0.517 4.800 4.350 -0.113 0.000 0.283 86 E C -1.047 175.574 176.600 0.035 0.000 1.030 86 E CA -0.078 56.337 56.400 0.026 0.000 0.836 86 E CB 1.467 31.180 29.700 0.021 0.000 1.068 86 E HN 0.451 nan 8.360 nan 0.000 0.401 87 V N 5.341 125.266 119.914 0.018 0.000 2.448 87 V HA 0.385 4.437 4.120 -0.113 0.000 0.295 87 V C -0.366 175.738 176.094 0.018 0.000 1.025 87 V CA -0.807 61.508 62.300 0.025 0.000 0.859 87 V CB 1.650 33.478 31.823 0.008 0.000 0.988 87 V HN 0.652 nan 8.190 nan 0.000 0.431 88 E N 3.364 123.604 120.200 0.068 0.000 2.187 88 E HA 0.546 4.828 4.350 -0.113 0.000 0.268 88 E C -1.231 175.450 176.600 0.135 0.000 0.896 88 E CA -0.504 55.938 56.400 0.070 0.000 0.766 88 E CB 2.635 32.368 29.700 0.055 0.000 1.142 88 E HN 0.398 nan 8.360 nan 0.000 0.408 89 V N 2.294 122.254 119.914 0.077 0.000 2.459 89 V HA 0.452 4.505 4.120 -0.113 0.000 0.295 89 V C 0.330 176.489 176.094 0.108 0.000 1.029 89 V CA -0.714 61.640 62.300 0.091 0.000 0.874 89 V CB 1.566 33.410 31.823 0.035 0.000 0.985 89 V HN 0.780 nan 8.190 nan 0.000 0.438 90 T N 1.589 116.239 114.554 0.159 0.000 2.856 90 T HA 0.838 5.120 4.350 -0.113 0.000 0.283 90 T C -0.370 174.393 174.700 0.105 0.000 1.008 90 T CA -0.554 61.625 62.100 0.132 0.000 0.997 90 T CB 1.859 70.840 68.868 0.189 0.000 0.992 90 T HN 1.024 nan 8.240 nan 0.000 0.454 91 A N 2.833 125.694 122.820 0.068 0.000 2.288 91 A HA 0.620 4.873 4.320 -0.113 0.000 0.320 91 A C -0.039 177.579 177.584 0.058 0.000 1.217 91 A CA -0.810 51.262 52.037 0.059 0.000 0.840 91 A CB 0.992 20.001 19.000 0.015 0.000 1.179 91 A HN 0.900 nan 8.150 nan 0.000 0.504 92 Q N 1.434 121.275 119.800 0.068 0.000 2.290 92 Q HA 0.586 4.858 4.340 -0.113 0.000 0.259 92 Q C -0.586 175.453 176.000 0.065 0.000 0.941 92 Q CA -0.431 55.410 55.803 0.064 0.000 0.912 92 Q CB 0.948 29.726 28.738 0.067 0.000 1.244 92 Q HN 0.740 nan 8.270 nan 0.000 0.441 93 R N 2.197 122.736 120.500 0.065 0.000 2.651 93 R HA 0.562 4.834 4.340 -0.113 0.000 0.278 93 R C -1.932 174.409 176.300 0.069 0.000 1.010 93 R CA -0.522 55.626 56.100 0.080 0.000 0.896 93 R CB 1.937 32.296 30.300 0.097 0.000 1.211 93 R HN 0.416 nan 8.270 nan 0.000 0.456 94 V N 3.874 123.829 119.914 0.068 0.000 2.448 94 V HA 0.294 4.346 4.120 -0.113 0.000 0.295 94 V C -0.250 175.876 176.094 0.052 0.000 1.025 94 V CA -0.891 61.441 62.300 0.052 0.000 0.859 94 V CB 1.362 33.209 31.823 0.040 0.000 0.988 94 V HN 0.949 nan 8.190 nan 0.000 0.431 95 D N 3.316 123.744 120.400 0.046 0.000 2.440 95 D HA 0.154 4.726 4.640 -0.113 0.000 0.269 95 D C 1.500 177.814 176.300 0.023 0.000 1.249 95 D CA 0.176 54.199 54.000 0.039 0.000 1.055 95 D CB 0.409 41.233 40.800 0.039 0.000 1.104 95 D HN 0.442 nan 8.370 nan 0.000 0.561 96 S N -1.353 114.356 115.700 0.015 0.000 2.356 96 S HA -0.236 4.166 4.470 -0.113 0.000 0.223 96 S C 1.675 176.281 174.600 0.009 0.000 1.032 96 S CA 0.749 58.953 58.200 0.007 0.000 1.005 96 S CB -0.653 62.547 63.200 0.001 0.000 0.867 96 S HN 0.485 nan 8.310 nan 0.000 0.449 97 Q N 1.072 120.879 119.800 0.011 0.000 2.437 97 Q HA 0.077 4.350 4.340 -0.113 0.000 0.210 97 Q C 1.444 177.451 176.000 0.013 0.000 0.972 97 Q CA 1.002 56.812 55.803 0.011 0.000 0.903 97 Q CB -0.218 28.527 28.738 0.012 0.000 0.967 97 Q HN 0.927 nan 8.270 nan 0.000 0.486 98 G N -0.365 108.444 108.800 0.016 0.000 2.154 98 G HA2 -0.204 3.689 3.960 -0.113 0.000 0.186 98 G HA3 -0.204 3.689 3.960 -0.113 0.000 0.186 98 G C -0.002 174.911 174.900 0.021 0.000 1.000 98 G CA -0.125 44.985 45.100 0.017 0.000 0.664 98 G HN 0.302 nan 8.290 nan 0.000 0.513 99 C N 2.107 121.421 119.300 0.023 0.000 2.435 99 C HA 0.645 5.037 4.460 -0.113 0.000 0.375 99 C C 1.078 176.087 174.990 0.032 0.000 1.281 99 C CA 0.051 59.084 59.018 0.025 0.000 1.963 99 C CB 0.310 28.064 27.740 0.024 0.000 2.490 99 C HN 0.496 nan 8.230 nan 0.000 0.557 100 T N 3.797 118.369 114.554 0.031 0.000 2.780 100 T HA 0.373 4.655 4.350 -0.113 0.000 0.294 100 T C 0.008 174.730 174.700 0.036 0.000 0.949 100 T CA -0.028 62.093 62.100 0.036 0.000 1.074 100 T CB 0.551 69.439 68.868 0.033 0.000 0.910 100 T HN 0.756 nan 8.240 nan 0.000 0.501 101 S N 1.614 117.340 115.700 0.042 0.000 2.513 101 S HA 0.556 4.958 4.470 -0.113 0.000 0.299 101 S C -0.538 174.087 174.600 0.041 0.000 1.087 101 S CA -0.876 57.348 58.200 0.040 0.000 1.012 101 S CB 1.401 64.628 63.200 0.045 0.000 1.044 101 S HN 0.874 nan 8.310 nan 0.000 0.485 102 C N 4.634 123.955 119.300 0.034 0.000 2.301 102 C HA 0.677 5.069 4.460 -0.113 0.000 0.323 102 C C -0.729 174.276 174.990 0.026 0.000 1.265 102 C CA -0.728 58.312 59.018 0.037 0.000 1.503 102 C CB -1.779 25.984 27.740 0.039 0.000 2.195 102 C HN 0.849 nan 8.230 nan 0.000 0.477 103 I N 5.792 126.376 120.570 0.024 0.000 2.389 103 I HA 0.270 4.373 4.170 -0.113 0.000 0.288 103 I C -0.165 175.959 176.117 0.013 0.000 0.999 103 I CA -0.315 60.991 61.300 0.010 0.000 1.129 103 I CB 1.285 39.282 38.000 -0.006 0.000 1.288 103 I HN 0.646 nan 8.210 nan 0.000 0.444 104 N N 5.419 124.122 118.700 0.005 0.000 2.427 104 N HA 0.057 4.729 4.740 -0.113 0.000 0.269 104 N C 0.135 175.647 175.510 0.003 0.000 1.235 104 N CA 0.338 53.391 53.050 0.004 0.000 0.934 104 N CB 1.302 39.782 38.487 -0.012 0.000 1.121 104 N HN 0.493 nan 8.380 nan 0.000 0.480 105 V N 2.172 122.094 119.914 0.013 0.000 3.307 105 V HA 0.221 4.274 4.120 -0.113 0.000 0.244 105 V C 0.565 176.673 176.094 0.023 0.000 1.196 105 V CA 1.411 63.718 62.300 0.012 0.000 1.132 105 V CB 0.118 31.949 31.823 0.012 0.000 0.875 105 V HN 0.860 nan 8.190 nan 0.000 0.468 106 T N -2.043 112.510 114.554 -0.002 0.000 2.821 106 T HA 0.558 4.840 4.350 -0.113 0.000 0.306 106 T C -1.251 173.389 174.700 -0.100 0.000 1.313 106 T CA 0.102 62.157 62.100 -0.075 0.000 1.012 106 T CB 1.863 70.670 68.868 -0.103 0.000 1.298 106 T HN 0.151 nan 8.240 nan 0.000 0.502 107 S N 0.355 115.950 115.700 -0.176 0.000 2.541 107 S HA 0.889 5.291 4.470 -0.113 0.000 0.271 107 S C -1.410 173.085 174.600 -0.174 0.000 1.133 107 S CA 0.053 58.175 58.200 -0.131 0.000 0.876 107 S CB 1.183 64.322 63.200 -0.102 0.000 1.105 107 S HN 1.696 nan 8.310 nan 0.000 0.470 108 A N 3.179 125.929 122.820 -0.117 0.000 2.605 108 A HA 0.690 4.942 4.320 -0.113 0.000 0.294 108 A C -2.043 175.498 177.584 -0.071 0.000 1.062 108 A CA -0.566 51.400 52.037 -0.118 0.000 0.682 108 A CB 1.187 20.104 19.000 -0.139 0.000 1.278 108 A HN 0.830 nan 8.150 nan 0.000 0.410 109 L N 2.501 123.680 121.223 -0.074 0.000 2.318 109 L HA 0.611 4.883 4.340 -0.113 0.000 0.277 109 L C -1.245 175.574 176.870 -0.084 0.000 1.008 109 L CA -0.695 54.112 54.840 -0.056 0.000 0.846 109 L CB 1.264 43.293 42.059 -0.050 0.000 1.220 109 L HN 0.580 nan 8.230 nan 0.000 0.423 110 V N 2.422 122.285 119.914 -0.084 0.000 2.581 110 V HA 0.566 4.618 4.120 -0.113 0.000 0.303 110 V C 0.081 176.009 176.094 -0.277 0.000 1.041 110 V CA -0.535 61.639 62.300 -0.210 0.000 0.907 110 V CB 1.970 33.663 31.823 -0.217 0.000 0.994 110 V HN 0.691 nan 8.190 nan 0.000 0.442 111 T N 3.521 117.820 114.554 -0.425 0.000 2.829 111 T HA 0.721 5.003 4.350 -0.113 0.000 0.280 111 T C -1.167 173.213 174.700 -0.534 0.000 0.999 111 T CA -0.293 61.610 62.100 -0.328 0.000 0.983 111 T CB 1.007 69.774 68.868 -0.167 0.000 0.968 111 T HN 0.470 nan 8.240 nan 0.000 0.446 112 Y N 0.387 120.650 120.300 -0.061 0.000 2.524 112 Y HA 0.679 5.159 4.550 -0.116 0.000 0.344 112 Y C -0.061 175.803 175.900 -0.059 0.000 1.012 112 Y CA -1.170 56.895 58.100 -0.058 0.000 1.068 112 Y CB 1.622 40.044 38.460 -0.063 0.000 1.249 112 Y HN 0.426 nan 8.280 nan 0.000 0.468 113 V N 2.181 122.157 119.914 0.103 0.000 2.513 113 V HA 0.517 4.570 4.120 -0.113 0.000 0.299 113 V C -0.372 175.745 176.094 0.037 0.000 1.035 113 V CA -0.580 61.745 62.300 0.041 0.000 0.889 113 V CB 1.655 33.485 31.823 0.012 0.000 0.988 113 V HN 0.836 nan 8.190 nan 0.000 0.440 114 S N 7.013 122.717 115.700 0.007 0.000 2.474 114 S HA 0.630 5.032 4.470 -0.113 0.000 0.276 114 S C -0.520 174.076 174.600 -0.007 0.000 1.227 114 S CA 0.008 58.202 58.200 -0.009 0.000 1.050 114 S CB 0.660 63.845 63.200 -0.026 0.000 0.939 114 S HN 1.570 nan 8.310 nan 0.000 0.490 115 V N 1.560 121.470 119.914 -0.006 0.000 3.102 115 V HA 0.815 4.867 4.120 -0.113 0.000 0.312 115 V C 0.310 176.399 176.094 -0.007 0.000 1.135 115 V CA -0.724 61.573 62.300 -0.005 0.000 1.022 115 V CB 1.012 32.836 31.823 0.001 0.000 1.056 115 V HN 0.972 nan 8.190 nan 0.000 0.436 116 T N 0.451 115.001 114.554 -0.006 0.000 2.856 116 T HA 0.216 4.498 4.350 -0.113 0.000 0.306 116 T C 1.296 175.993 174.700 -0.006 0.000 1.062 116 T CA 0.140 62.236 62.100 -0.006 0.000 1.083 116 T CB 0.579 69.444 68.868 -0.004 0.000 0.984 116 T HN 1.141 nan 8.240 nan 0.000 0.542 117 R N 1.595 122.091 120.500 -0.006 0.000 2.316 117 R HA -0.158 4.114 4.340 -0.113 0.000 0.232 117 R C 0.810 177.107 176.300 -0.004 0.000 1.137 117 R CA 1.839 57.936 56.100 -0.006 0.000 1.012 117 R CB -1.107 29.189 30.300 -0.007 0.000 0.859 117 R HN 0.871 nan 8.270 nan 0.000 0.474 118 D N -0.771 119.627 120.400 -0.003 0.000 2.395 118 D HA 0.090 4.662 4.640 -0.113 0.000 0.213 118 D C 0.783 177.082 176.300 -0.001 0.000 1.110 118 D CA 0.454 54.453 54.000 -0.002 0.000 0.835 118 D CB 0.053 40.852 40.800 -0.002 0.000 0.965 118 D HN 0.369 nan 8.370 nan 0.000 0.505 119 G N 0.896 109.696 108.800 -0.001 0.000 2.131 119 G HA2 -0.239 3.654 3.960 -0.113 0.000 0.223 119 G HA3 -0.239 3.654 3.960 -0.113 0.000 0.223 119 G C -0.040 174.859 174.900 -0.001 0.000 0.990 119 G CA -0.065 45.035 45.100 0.000 0.000 0.671 119 G HN 0.404 nan 8.290 nan 0.000 0.521 120 K N 0.485 120.884 120.400 -0.002 0.000 2.110 120 K HA 0.410 4.662 4.320 -0.113 0.000 0.263 120 K C 0.497 177.095 176.600 -0.003 0.000 0.975 120 K CA -0.774 55.511 56.287 -0.002 0.000 0.895 120 K CB 1.380 33.879 32.500 -0.003 0.000 1.060 120 K HN 0.123 nan 8.250 nan 0.000 0.448 121 K N 2.044 122.441 120.400 -0.004 0.000 2.491 121 K HA -0.071 4.181 4.320 -0.113 0.000 0.279 121 K C -0.057 176.539 176.600 -0.006 0.000 1.026 121 K CA 0.349 56.633 56.287 -0.005 0.000 1.070 121 K CB 0.114 32.610 32.500 -0.007 0.000 0.887 121 K HN 0.368 nan 8.250 nan 0.000 0.481 122 N N 4.399 123.094 118.700 -0.008 0.000 2.479 122 N HA 0.276 4.949 4.740 -0.113 0.000 0.261 122 N C -2.828 172.675 175.510 -0.011 0.000 0.979 122 N CA -2.426 50.619 53.050 -0.009 0.000 0.930 122 N CB 1.275 39.757 38.487 -0.010 0.000 1.172 122 N HN 0.126 nan 8.380 nan 0.000 0.499 123 P HA 0.149 nan 4.420 nan 0.000 0.267 123 P C -0.084 177.209 177.300 -0.012 0.000 1.205 123 P CA 0.097 63.190 63.100 -0.011 0.000 0.765 123 P CB 0.554 32.250 31.700 -0.007 0.000 0.828 124 I N 1.821 122.380 120.570 -0.018 0.000 2.556 124 I HA -0.001 4.101 4.170 -0.113 0.000 0.284 124 I C 1.100 177.215 176.117 -0.003 0.000 1.114 124 I CA 0.011 61.300 61.300 -0.019 0.000 1.418 124 I CB 0.275 38.251 38.000 -0.040 0.000 1.394 124 I HN 0.364 nan 8.210 nan 0.000 0.552 125 S N 4.391 120.095 115.700 0.007 0.000 2.533 125 S HA 0.044 4.447 4.470 -0.113 0.000 0.282 125 S C 1.022 175.641 174.600 0.031 0.000 1.304 125 S CA -0.592 57.618 58.200 0.018 0.000 1.063 125 S CB 0.721 63.933 63.200 0.021 0.000 0.881 125 S HN 0.740 nan 8.310 nan 0.000 0.493 126 E N 2.179 122.398 120.200 0.031 0.000 2.209 126 E HA -0.243 4.039 4.350 -0.113 0.000 0.196 126 E C 1.651 178.285 176.600 0.056 0.000 0.993 126 E CA 1.251 57.677 56.400 0.043 0.000 0.819 126 E CB -0.220 29.501 29.700 0.034 0.000 0.745 126 E HN 0.930 nan 8.360 nan 0.000 0.477 127 E N 1.473 121.701 120.200 0.046 0.000 2.047 127 E HA -0.172 4.111 4.350 -0.113 0.000 0.191 127 E C 2.139 178.781 176.600 0.071 0.000 0.987 127 E CA 0.871 57.299 56.400 0.045 0.000 0.799 127 E CB -0.017 29.701 29.700 0.031 0.000 0.752 127 E HN 0.324 nan 8.360 nan 0.000 0.449 128 L N 0.537 121.817 121.223 0.096 0.000 2.141 128 L HA -0.140 4.132 4.340 -0.113 0.000 0.209 128 L C 2.596 179.638 176.870 0.288 0.000 1.094 128 L CA 1.013 55.962 54.840 0.181 0.000 0.763 128 L CB -0.305 41.846 42.059 0.154 0.000 0.908 128 L HN 0.067 nan 8.230 nan 0.000 0.437 129 K N -0.022 120.494 120.400 0.193 0.000 2.057 129 K HA -0.159 4.093 4.320 -0.113 0.000 0.207 129 K C 2.279 179.039 176.600 0.266 0.000 1.049 129 K CA 1.206 57.643 56.287 0.251 0.000 0.931 129 K CB -0.136 32.462 32.500 0.162 0.000 0.714 129 K HN 0.261 nan 8.250 nan 0.000 0.440 130 R N 0.997 121.586 120.500 0.148 0.000 2.081 130 R HA -0.100 4.173 4.340 -0.113 0.000 0.235 130 R C 2.395 178.719 176.300 0.041 0.000 1.131 130 R CA 1.596 57.746 56.100 0.083 0.000 0.960 130 R CB -0.443 29.884 30.300 0.045 0.000 0.856 130 R HN 0.357 nan 8.270 nan 0.000 0.436 131 I N -2.565 118.011 120.570 0.009 0.000 3.444 131 I HA -0.057 4.045 4.170 -0.113 0.000 0.287 131 I C 0.507 176.473 176.117 -0.252 0.000 1.302 131 I CA 1.309 62.535 61.300 -0.124 0.000 1.368 131 I CB -0.170 37.723 38.000 -0.179 0.000 1.048 131 I HN 0.084 nan 8.210 nan 0.000 0.487 132 H N 1.151 120.276 119.070 0.093 0.000 2.592 132 H HA 0.408 4.891 4.556 -0.122 0.000 0.279 132 H C 1.351 176.664 175.328 -0.025 0.000 1.089 132 H CA 0.423 56.548 56.048 0.128 0.000 1.150 132 H CB 0.952 30.880 29.762 0.276 0.000 1.575 132 H HN 0.467 nan 8.280 nan 0.000 0.547 133 G N -0.000 108.773 108.800 -0.044 0.000 2.137 133 G HA2 -0.267 3.625 3.960 -0.113 0.000 0.237 133 G HA3 -0.267 3.625 3.960 -0.113 0.000 0.237 133 G C -0.274 174.317 174.900 -0.516 0.000 1.002 133 G CA 0.048 44.971 45.100 -0.295 0.000 0.702 133 G HN 0.260 nan 8.290 nan 0.000 0.515 134 F N 0.000 119.981 119.950 0.052 0.000 2.286 134 F HA 0.000 4.531 4.527 0.007 0.000 0.279 134 F CA 0.000 58.023 58.000 0.037 0.000 1.383 134 F CB 0.000 39.024 39.000 0.040 0.000 1.145 134 F HN 0.000 nan 8.300 nan 0.000 0.574