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 1w7p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSALPPVYSF PPLYTRQPNS LTRRQQISTW IDIISQYCKT KKIWYMSVDG DATA SEQUENCE TVINXXXXXX XXXXXXXXXX XSKNLFNNED IQRSVSQVFI DEIWSQMTKE DATA SEQUENCE GKCLPIDQSG RRSSNTTTTR YFILWKSLDS WASLILQWFE DSGKLNQVIT DATA SEQUENCE LYELSEGDET VNWEFHRMPE SLLYYCLKPL CDRNRATMLK DENDKVIAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.092 0.000 1.302 2 S N 1.440 117.067 115.700 -0.121 0.000 2.470 2 S HA 0.109 4.579 4.470 0.000 0.000 0.225 2 S C 1.522 176.058 174.600 -0.108 0.000 1.006 2 S CA 0.755 58.890 58.200 -0.108 0.000 0.934 2 S CB -0.067 63.064 63.200 -0.115 0.000 0.778 2 S HN 0.815 nan 8.310 nan 0.000 0.517 3 A N 1.030 123.777 122.820 -0.122 0.000 2.131 3 A HA 0.194 4.514 4.320 0.000 0.000 0.220 3 A C 1.706 179.243 177.584 -0.078 0.000 1.158 3 A CA 0.941 52.934 52.037 -0.073 0.000 0.665 3 A CB -0.559 18.365 19.000 -0.126 0.000 0.795 3 A HN 0.607 nan 8.150 nan 0.000 0.460 4 L N 0.465 121.614 121.223 -0.124 0.000 3.094 4 L HA 0.240 4.580 4.340 0.000 0.000 0.254 4 L C -2.272 174.521 176.870 -0.129 0.000 1.298 4 L CA -1.897 52.829 54.840 -0.190 0.000 1.050 4 L CB 0.503 42.496 42.059 -0.110 0.000 1.420 4 L HN 0.048 nan 8.230 nan 0.000 0.548 5 P HA -0.038 nan 4.420 nan 0.000 0.264 5 P C -2.026 175.270 177.300 -0.008 0.000 1.173 5 P CA -0.755 62.306 63.100 -0.064 0.000 0.761 5 P CB -0.060 31.591 31.700 -0.082 0.000 0.794 6 P HA -0.167 nan 4.420 nan 0.000 0.218 6 P C 1.138 178.463 177.300 0.042 0.000 1.146 6 P CA 1.092 64.205 63.100 0.021 0.000 0.820 6 P CB -0.306 31.384 31.700 -0.017 0.000 0.778 7 V N -2.852 117.054 119.914 -0.014 0.000 3.186 7 V HA -0.184 3.936 4.120 0.000 0.000 0.270 7 V C 1.950 178.091 176.094 0.079 0.000 1.149 7 V CA 1.344 63.608 62.300 -0.060 0.000 1.160 7 V CB -1.759 29.967 31.823 -0.162 0.000 0.758 7 V HN 0.161 nan 8.190 nan 0.000 0.516 8 Y N 0.033 120.328 120.300 -0.008 0.000 2.458 8 Y HA 0.233 4.783 4.550 0.000 0.000 0.256 8 Y C 2.123 178.159 175.900 0.227 0.000 1.159 8 Y CA 0.323 58.459 58.100 0.060 0.000 1.261 8 Y CB 0.595 39.045 38.460 -0.016 0.000 1.119 8 Y HN 0.159 nan 8.280 nan 0.000 0.524 9 S N 0.470 116.351 115.700 0.302 0.000 2.575 9 S HA 0.076 4.546 4.470 0.000 0.000 0.215 9 S C -0.435 174.280 174.600 0.191 0.000 0.966 9 S CA -0.227 58.093 58.200 0.199 0.000 0.911 9 S CB -0.391 62.909 63.200 0.166 0.000 0.780 9 S HN 0.340 nan 8.310 nan 0.000 0.514 10 F N 3.343 123.340 119.950 0.079 0.000 2.350 10 F HA 0.393 4.920 4.527 0.000 0.000 0.365 10 F C -2.203 173.669 175.800 0.120 0.000 1.122 10 F CA -2.784 55.252 58.000 0.061 0.000 1.139 10 F CB 1.281 40.298 39.000 0.028 0.000 1.220 10 F HN -0.043 nan 8.300 nan 0.000 0.499 11 P HA -0.123 nan 4.420 nan 0.000 0.216 11 P C -1.531 175.747 177.300 -0.036 0.000 1.150 11 P CA 1.442 64.462 63.100 -0.133 0.000 0.843 11 P CB -0.674 30.894 31.700 -0.220 0.000 0.787 12 P HA -0.112 nan 4.420 nan 0.000 0.222 12 P C 1.522 178.932 177.300 0.185 0.000 1.147 12 P CA 0.606 63.673 63.100 -0.055 0.000 0.790 12 P CB -0.432 31.173 31.700 -0.157 0.000 0.780 13 L N -1.123 120.272 121.223 0.287 0.000 2.081 13 L HA -0.166 4.174 4.340 0.000 0.000 0.212 13 L C 1.171 178.231 176.870 0.317 0.000 1.080 13 L CA 1.873 56.836 54.840 0.205 0.000 0.754 13 L CB -1.440 40.566 42.059 -0.087 0.000 0.893 13 L HN 0.017 nan 8.230 nan 0.000 0.433 14 Y N -0.830 119.640 120.300 0.283 0.000 2.676 14 Y HA 0.323 4.873 4.550 0.000 0.000 0.331 14 Y C 0.229 176.212 175.900 0.138 0.000 1.128 14 Y CA -0.276 57.981 58.100 0.261 0.000 1.360 14 Y CB -0.374 38.168 38.460 0.137 0.000 1.176 14 Y HN -0.042 nan 8.280 nan 0.000 0.518 15 T N 1.195 115.888 114.554 0.232 0.000 3.186 15 T HA 0.111 4.461 4.350 0.000 0.000 0.320 15 T C -0.464 174.201 174.700 -0.058 0.000 0.955 15 T CA -0.926 61.212 62.100 0.064 0.000 1.030 15 T CB 0.785 69.666 68.868 0.021 0.000 1.013 15 T HN 0.021 nan 8.240 nan 0.000 0.454 16 R N 3.854 124.131 120.500 -0.371 0.000 3.924 16 R HA -0.092 4.248 4.340 0.000 0.000 0.279 16 R C -0.090 175.966 176.300 -0.407 0.000 0.562 16 R CA 0.485 56.002 56.100 -0.972 0.000 1.007 16 R CB -0.116 29.293 30.300 -1.485 0.000 0.920 16 R HN 0.560 nan 8.270 nan 0.000 0.332 17 Q N 6.040 125.728 119.800 -0.187 0.000 2.311 17 Q HA 0.068 4.408 4.340 0.000 0.000 0.272 17 Q C -1.334 174.613 176.000 -0.089 0.000 1.012 17 Q CA -1.521 54.239 55.803 -0.073 0.000 0.891 17 Q CB 0.859 29.613 28.738 0.027 0.000 1.201 17 Q HN 0.424 nan 8.270 nan 0.000 0.391 18 P HA -0.162 nan 4.420 nan 0.000 0.219 18 P C 0.160 177.444 177.300 -0.027 0.000 1.150 18 P CA 0.772 63.837 63.100 -0.059 0.000 0.814 18 P CB 0.298 31.969 31.700 -0.047 0.000 0.787 19 N N 0.702 119.397 118.700 -0.008 0.000 2.431 19 N HA 0.017 4.757 4.740 0.000 0.000 0.265 19 N C 1.463 176.983 175.510 0.016 0.000 1.184 19 N CA 0.160 53.213 53.050 0.005 0.000 0.943 19 N CB 0.743 39.237 38.487 0.012 0.000 1.080 19 N HN -0.037 nan 8.380 nan 0.000 0.477 20 S N 4.551 120.260 115.700 0.015 0.000 2.390 20 S HA -0.263 4.207 4.470 0.000 0.000 0.234 20 S C 1.778 176.398 174.600 0.033 0.000 1.063 20 S CA 1.188 59.402 58.200 0.024 0.000 1.108 20 S CB -0.440 62.772 63.200 0.019 0.000 0.975 20 S HN 0.654 nan 8.310 nan 0.000 0.442 21 L N 0.648 121.888 121.223 0.028 0.000 2.127 21 L HA 0.005 4.345 4.340 0.000 0.000 0.203 21 L C 2.900 179.791 176.870 0.034 0.000 1.080 21 L CA 1.446 56.303 54.840 0.029 0.000 0.768 21 L CB -0.763 41.309 42.059 0.021 0.000 0.924 21 L HN 0.347 nan 8.230 nan 0.000 0.444 22 T N -0.922 113.653 114.554 0.034 0.000 3.051 22 T HA -0.133 4.217 4.350 0.000 0.000 0.269 22 T C 1.930 176.668 174.700 0.063 0.000 1.127 22 T CA 0.838 62.962 62.100 0.042 0.000 1.107 22 T CB -0.070 68.821 68.868 0.037 0.000 0.898 22 T HN 0.206 nan 8.240 nan 0.000 0.517 23 R N 0.480 121.023 120.500 0.072 0.000 2.075 23 R HA 0.175 4.515 4.340 0.000 0.000 0.220 23 R C 2.616 178.988 176.300 0.120 0.000 1.118 23 R CA 0.532 56.701 56.100 0.115 0.000 0.986 23 R CB -0.039 30.324 30.300 0.106 0.000 0.884 23 R HN 0.132 nan 8.270 nan 0.000 0.439 24 R N 0.353 120.903 120.500 0.084 0.000 2.119 24 R HA -0.249 4.091 4.340 0.000 0.000 0.246 24 R C 2.207 178.544 176.300 0.062 0.000 1.146 24 R CA 2.118 58.260 56.100 0.069 0.000 0.962 24 R CB -0.078 30.252 30.300 0.050 0.000 0.863 24 R HN 0.162 nan 8.270 nan 0.000 0.442 25 Q N 0.096 119.928 119.800 0.053 0.000 2.050 25 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 25 Q C 1.991 178.016 176.000 0.043 0.000 0.980 25 Q CA 2.097 57.921 55.803 0.036 0.000 0.840 25 Q CB -0.076 28.677 28.738 0.024 0.000 0.898 25 Q HN 0.383 nan 8.270 nan 0.000 0.424 26 Q N -0.253 119.598 119.800 0.084 0.000 2.061 26 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 26 Q C 1.907 178.007 176.000 0.166 0.000 0.984 26 Q CA 1.725 57.605 55.803 0.127 0.000 0.846 26 Q CB -0.207 28.669 28.738 0.230 0.000 0.902 26 Q HN 0.483 nan 8.270 nan 0.000 0.421 27 I N 0.741 121.408 120.570 0.162 0.000 2.142 27 I HA -0.298 3.872 4.170 0.000 0.000 0.240 27 I C 2.547 178.716 176.117 0.086 0.000 1.078 27 I CA 1.454 62.822 61.300 0.113 0.000 1.343 27 I CB -0.462 37.576 38.000 0.064 0.000 1.046 27 I HN 0.369 nan 8.210 nan 0.000 0.405 28 S N -0.636 115.097 115.700 0.055 0.000 2.419 28 S HA -0.185 4.285 4.470 0.000 0.000 0.235 28 S C 1.856 176.466 174.600 0.016 0.000 1.019 28 S CA 1.852 60.072 58.200 0.034 0.000 0.982 28 S CB -0.816 62.397 63.200 0.022 0.000 0.789 28 S HN 0.394 nan 8.310 nan 0.000 0.490 29 T N 0.243 114.790 114.554 -0.011 0.000 2.937 29 T HA 0.087 4.437 4.350 0.000 0.000 0.260 29 T C 1.155 175.778 174.700 -0.130 0.000 1.051 29 T CA 0.720 62.764 62.100 -0.093 0.000 1.141 29 T CB -0.357 68.415 68.868 -0.160 0.000 0.879 29 T HN 0.584 nan 8.240 nan 0.000 0.459 30 W N 1.561 122.818 121.300 -0.071 0.000 2.338 30 W HA -0.043 4.617 4.660 0.000 0.000 0.304 30 W C 1.982 178.454 176.519 -0.078 0.000 1.212 30 W CA 0.524 57.814 57.345 -0.092 0.000 1.264 30 W CB -0.457 28.891 29.460 -0.187 0.000 1.142 30 W HN 0.209 nan 8.180 nan 0.000 0.512 31 I N -0.168 120.492 120.570 0.149 0.000 2.264 31 I HA -0.310 3.860 4.170 0.000 0.000 0.248 31 I C 1.795 177.951 176.117 0.065 0.000 1.111 31 I CA 1.398 62.748 61.300 0.083 0.000 1.382 31 I CB -0.596 37.439 38.000 0.057 0.000 1.060 31 I HN -0.075 nan 8.210 nan 0.000 0.418 32 D N 0.689 121.108 120.400 0.031 0.000 2.224 32 D HA -0.037 4.603 4.640 0.000 0.000 0.205 32 D C 2.084 178.380 176.300 -0.006 0.000 0.965 32 D CA 1.122 55.125 54.000 0.005 0.000 0.852 32 D CB 0.113 40.898 40.800 -0.026 0.000 0.947 32 D HN 0.372 nan 8.370 nan 0.000 0.494 33 I N -0.260 120.306 120.570 -0.007 0.000 2.867 33 I HA -0.014 4.156 4.170 0.000 0.000 0.265 33 I C 2.257 178.394 176.117 0.033 0.000 1.162 33 I CA 0.197 61.486 61.300 -0.018 0.000 1.471 33 I CB 0.153 38.111 38.000 -0.069 0.000 1.123 33 I HN -0.136 nan 8.210 nan 0.000 0.440 34 I N 0.684 121.301 120.570 0.077 0.000 2.226 34 I HA -0.332 3.838 4.170 0.000 0.000 0.245 34 I C 2.863 179.041 176.117 0.101 0.000 1.100 34 I CA 1.808 63.154 61.300 0.077 0.000 1.374 34 I CB -0.245 37.798 38.000 0.072 0.000 1.057 34 I HN 0.346 nan 8.210 nan 0.000 0.413 35 S N 0.412 116.168 115.700 0.095 0.000 2.353 35 S HA -0.268 4.202 4.470 0.000 0.000 0.222 35 S C 2.065 176.661 174.600 -0.006 0.000 1.035 35 S CA 1.366 59.632 58.200 0.111 0.000 1.025 35 S CB -0.275 62.981 63.200 0.093 0.000 0.902 35 S HN 0.388 nan 8.310 nan 0.000 0.440 36 Q N -0.665 119.112 119.800 -0.039 0.000 2.167 36 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 36 Q C 1.900 177.804 176.000 -0.160 0.000 0.970 36 Q CA 1.324 57.055 55.803 -0.120 0.000 0.855 36 Q CB -0.651 28.034 28.738 -0.089 0.000 0.911 36 Q HN 0.818 nan 8.270 nan 0.000 0.438 37 Y N 0.316 120.490 120.300 -0.209 0.000 2.181 37 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 37 Y C 2.377 178.094 175.900 -0.305 0.000 1.146 37 Y CA 1.276 59.239 58.100 -0.227 0.000 1.164 37 Y CB -0.215 38.141 38.460 -0.174 0.000 0.982 37 Y HN 0.110 nan 8.280 nan 0.000 0.515 38 C N -0.199 118.980 119.300 -0.203 0.000 2.464 38 C HA -0.026 4.434 4.460 0.000 0.000 0.278 38 C C 2.641 176.958 174.990 -1.122 0.000 1.375 38 C CA 0.798 59.545 59.018 -0.450 0.000 1.761 38 C CB -0.851 26.848 27.740 -0.069 0.000 1.944 38 C HN 0.490 nan 8.230 nan 0.000 0.509 39 K N 0.884 120.605 120.400 -1.132 0.000 2.021 39 K HA -0.091 4.229 4.320 0.000 0.000 0.205 39 K C 1.818 177.947 176.600 -0.784 0.000 1.047 39 K CA 1.470 56.960 56.287 -1.329 0.000 0.943 39 K CB -0.175 31.753 32.500 -0.952 0.000 0.725 39 K HN 0.377 nan 8.250 nan 0.000 0.439 40 T N 1.438 115.661 114.554 -0.553 0.000 3.035 40 T HA -0.012 4.338 4.350 0.000 0.000 0.268 40 T C 0.378 174.814 174.700 -0.440 0.000 1.109 40 T CA 0.955 62.805 62.100 -0.416 0.000 1.119 40 T CB 0.047 68.723 68.868 -0.321 0.000 0.900 40 T HN 0.189 nan 8.240 nan 0.000 0.503 41 K N 0.433 120.502 120.400 -0.551 0.000 2.331 41 K HA 0.420 4.740 4.320 0.000 0.000 0.238 41 K C 0.722 177.018 176.600 -0.507 0.000 1.058 41 K CA -0.944 55.038 56.287 -0.507 0.000 0.871 41 K CB 1.220 33.333 32.500 -0.645 0.000 1.292 41 K HN -0.111 nan 8.250 nan 0.000 0.470 42 K N 0.487 120.648 120.400 -0.399 0.000 2.366 42 K HA 0.103 4.423 4.320 0.000 0.000 0.198 42 K C 0.792 177.029 176.600 -0.606 0.000 1.044 42 K CA 0.496 56.531 56.287 -0.421 0.000 0.973 42 K CB -0.367 32.014 32.500 -0.198 0.000 0.767 42 K HN 0.379 nan 8.250 nan 0.000 0.475 43 I N 0.775 121.080 120.570 -0.442 0.000 2.932 43 I HA -0.245 3.925 4.170 0.000 0.000 0.295 43 I C 0.657 176.522 176.117 -0.420 0.000 1.227 43 I CA 0.664 61.772 61.300 -0.319 0.000 1.429 43 I CB 0.247 38.176 38.000 -0.118 0.000 1.339 43 I HN 0.175 nan 8.210 nan 0.000 0.589 44 W N 3.281 124.469 121.300 -0.186 0.000 4.168 44 W HA 0.114 4.774 4.660 0.000 0.000 0.211 44 W C -0.221 175.926 176.519 -0.620 0.000 1.002 44 W CA -0.199 56.977 57.345 -0.281 0.000 1.903 44 W CB 0.026 29.406 29.460 -0.133 0.000 0.828 44 W HN 0.397 nan 8.180 nan 0.000 0.876 45 Y N 0.099 120.476 120.300 0.129 0.000 2.534 45 Y HA 0.824 5.374 4.550 0.000 0.000 0.329 45 Y C -0.454 175.548 175.900 0.171 0.000 1.154 45 Y CA -3.067 55.097 58.100 0.106 0.000 1.192 45 Y CB 0.546 39.207 38.460 0.335 0.000 1.275 45 Y HN -0.181 nan 8.280 nan 0.000 0.491 46 M N 2.062 121.969 119.600 0.511 0.000 2.324 46 M HA 0.377 4.857 4.480 0.000 0.000 0.288 46 M C -0.730 175.829 176.300 0.431 0.000 1.097 46 M CA -0.473 55.093 55.300 0.444 0.000 0.928 46 M CB 2.168 35.013 32.600 0.408 0.000 1.648 46 M HN 0.932 nan 8.290 nan 0.000 0.460 47 S N 1.262 117.156 115.700 0.323 0.000 2.580 47 S HA 0.120 4.590 4.470 0.000 0.000 0.266 47 S C 0.770 175.667 174.600 0.495 0.000 1.354 47 S CA -0.235 58.134 58.200 0.281 0.000 1.008 47 S CB 1.258 64.564 63.200 0.177 0.000 0.898 47 S HN 0.670 nan 8.310 nan 0.000 0.555 48 V N 2.314 122.492 119.914 0.440 0.000 3.217 48 V HA -0.040 4.080 4.120 0.000 0.000 0.264 48 V C 1.265 177.638 176.094 0.466 0.000 1.135 48 V CA 1.826 64.523 62.300 0.663 0.000 1.142 48 V CB -0.696 31.373 31.823 0.410 0.000 0.754 48 V HN 0.869 nan 8.190 nan 0.000 0.484 49 D N 1.183 121.767 120.400 0.308 0.000 2.178 49 D HA -0.022 4.618 4.640 0.000 0.000 0.201 49 D C 1.733 178.221 176.300 0.313 0.000 0.980 49 D CA 1.312 55.454 54.000 0.237 0.000 0.842 49 D CB -0.257 40.641 40.800 0.163 0.000 0.948 49 D HN 0.691 nan 8.370 nan 0.000 0.472 50 G N 0.586 109.595 108.800 0.348 0.000 2.138 50 G HA2 -0.208 3.752 3.960 0.000 0.000 0.193 50 G HA3 -0.208 3.752 3.960 0.000 0.000 0.193 50 G C 0.378 175.277 174.900 -0.002 0.000 0.998 50 G CA 0.316 45.561 45.100 0.242 0.000 0.668 50 G HN 0.415 nan 8.290 nan 0.000 0.516 51 T N -1.125 113.493 114.554 0.107 0.000 2.849 51 T HA 0.815 5.165 4.350 0.000 0.000 0.276 51 T C 0.147 174.917 174.700 0.116 0.000 0.971 51 T CA -0.059 62.088 62.100 0.078 0.000 0.949 51 T CB 2.493 71.421 68.868 0.101 0.000 1.093 51 T HN 1.539 nan 8.240 nan 0.000 0.545 52 V N -0.507 119.484 119.914 0.128 0.000 3.264 52 V HA 0.694 4.814 4.120 0.000 0.000 0.294 52 V C -2.103 174.105 176.094 0.190 0.000 1.429 52 V CA -1.062 61.359 62.300 0.202 0.000 1.053 52 V CB 1.819 33.758 31.823 0.193 0.000 1.128 52 V HN 0.908 nan 8.190 nan 0.000 0.452 53 I N 2.857 123.574 120.570 0.245 0.000 2.785 53 I HA 0.510 4.680 4.170 0.000 0.000 0.302 53 I C -0.252 175.963 176.117 0.163 0.000 1.069 53 I CA -0.812 60.601 61.300 0.187 0.000 1.045 53 I CB 2.305 40.415 38.000 0.184 0.000 1.236 53 I HN 0.975 nan 8.210 nan 0.000 0.429 73 K N 2.853 123.303 120.400 0.084 0.000 2.395 73 K HA 0.499 4.819 4.320 0.000 0.000 0.247 73 K C -1.055 175.560 176.600 0.025 0.000 0.973 73 K CA -1.136 55.188 56.287 0.060 0.000 0.828 73 K CB 1.641 34.185 32.500 0.072 0.000 1.272 73 K HN 0.602 nan 8.250 nan 0.000 0.439 74 N N 2.315 121.015 118.700 0.000 0.000 2.407 74 N HA 0.202 4.942 4.740 0.000 0.000 0.277 74 N C 0.741 176.173 175.510 -0.129 0.000 0.995 74 N CA -0.201 52.814 53.050 -0.058 0.000 0.903 74 N CB 1.278 39.777 38.487 0.020 0.000 1.218 74 N HN 0.545 nan 8.380 nan 0.000 0.487 75 L N 2.728 123.725 121.223 -0.376 0.000 2.083 75 L HA -0.121 4.219 4.340 0.000 0.000 0.209 75 L C 1.423 178.284 176.870 -0.014 0.000 1.083 75 L CA 1.498 56.115 54.840 -0.371 0.000 0.752 75 L CB -0.211 41.416 42.059 -0.720 0.000 0.899 75 L HN 0.558 nan 8.230 nan 0.000 0.433 76 F N -1.148 118.862 119.950 0.100 0.000 2.219 76 F HA -0.089 4.438 4.527 0.000 0.000 0.294 76 F C 2.436 178.367 175.800 0.220 0.000 1.086 76 F CA 0.607 58.666 58.000 0.098 0.000 1.330 76 F CB -0.310 38.578 39.000 -0.186 0.000 1.047 76 F HN 0.090 nan 8.300 nan 0.000 0.495 77 N N 0.855 119.722 118.700 0.279 0.000 2.387 77 N HA -0.141 4.599 4.740 0.000 0.000 0.176 77 N C 1.337 176.913 175.510 0.110 0.000 1.022 77 N CA 0.726 53.878 53.050 0.170 0.000 0.883 77 N CB -0.539 38.023 38.487 0.125 0.000 1.019 77 N HN 0.172 nan 8.380 nan 0.000 0.435 78 N N 0.713 119.479 118.700 0.111 0.000 2.573 78 N HA -0.231 4.509 4.740 0.000 0.000 0.196 78 N C -0.168 175.414 175.510 0.119 0.000 1.064 78 N CA 0.403 53.513 53.050 0.100 0.000 0.922 78 N CB -0.127 38.411 38.487 0.086 0.000 0.947 78 N HN 0.085 nan 8.380 nan 0.000 0.450 79 E N 0.612 120.874 120.200 0.103 0.000 1.896 79 E HA -0.055 4.295 4.350 0.000 0.000 0.276 79 E C -0.113 176.443 176.600 -0.074 0.000 1.171 79 E CA 0.192 56.571 56.400 -0.036 0.000 1.118 79 E CB -0.447 29.034 29.700 -0.365 0.000 1.077 79 E HN 0.243 nan 8.360 nan 0.000 0.452 80 D N 2.919 123.314 120.400 -0.008 0.000 2.271 80 D HA -0.024 4.616 4.640 0.000 0.000 0.206 80 D C 1.402 177.687 176.300 -0.026 0.000 0.967 80 D CA 0.305 54.297 54.000 -0.013 0.000 0.867 80 D CB 0.365 41.174 40.800 0.014 0.000 0.960 80 D HN 0.461 nan 8.370 nan 0.000 0.509 81 I N 1.108 121.666 120.570 -0.019 0.000 2.756 81 I HA -0.188 3.982 4.170 0.000 0.000 0.262 81 I C 1.610 177.694 176.117 -0.055 0.000 1.225 81 I CA 0.913 62.201 61.300 -0.021 0.000 1.472 81 I CB -0.170 37.832 38.000 0.003 0.000 1.094 81 I HN 0.070 nan 8.210 nan 0.000 0.454 82 Q N 1.561 121.299 119.800 -0.103 0.000 2.898 82 Q HA 0.399 4.739 4.340 0.000 0.000 0.212 82 Q C 0.460 176.380 176.000 -0.132 0.000 1.077 82 Q CA -0.245 55.478 55.803 -0.134 0.000 0.387 82 Q CB 0.678 29.292 28.738 -0.206 0.000 4.985 82 Q HN 0.270 nan 8.270 nan 0.000 0.324 83 R N 0.528 120.908 120.500 -0.200 0.000 2.712 83 R HA 0.575 4.915 4.340 0.000 0.000 0.272 83 R C -0.929 175.235 176.300 -0.227 0.000 1.032 83 R CA -0.194 55.813 56.100 -0.155 0.000 0.874 83 R CB 1.005 31.243 30.300 -0.103 0.000 1.256 83 R HN 0.553 nan 8.270 nan 0.000 0.468 84 S N -0.189 115.455 115.700 -0.094 0.000 2.837 84 S HA 0.797 5.267 4.470 0.000 0.000 0.314 84 S C -0.722 173.954 174.600 0.128 0.000 1.098 84 S CA -0.638 57.565 58.200 0.006 0.000 0.903 84 S CB 1.634 64.869 63.200 0.058 0.000 1.310 84 S HN 0.543 nan 8.310 nan 0.000 0.581 85 V N 0.372 120.404 119.914 0.196 0.000 3.049 85 V HA 0.594 4.714 4.120 0.000 0.000 0.309 85 V C -0.241 175.844 176.094 -0.015 0.000 1.148 85 V CA -0.608 61.757 62.300 0.108 0.000 0.990 85 V CB 2.311 34.213 31.823 0.132 0.000 1.039 85 V HN 1.075 nan 8.190 nan 0.000 0.430 86 S N 2.152 117.847 115.700 -0.009 0.000 2.566 86 S HA 0.057 4.527 4.470 0.000 0.000 0.280 86 S C 0.605 175.157 174.600 -0.079 0.000 1.343 86 S CA 0.310 58.498 58.200 -0.020 0.000 1.036 86 S CB 0.986 64.191 63.200 0.008 0.000 0.866 86 S HN 0.818 nan 8.310 nan 0.000 0.526 87 Q N 1.497 121.270 119.800 -0.045 0.000 2.352 87 Q HA 0.231 4.571 4.340 0.000 0.000 0.212 87 Q C 1.252 177.249 176.000 -0.005 0.000 0.888 87 Q CA 0.464 56.235 55.803 -0.053 0.000 0.934 87 Q CB 0.055 28.796 28.738 0.006 0.000 1.093 87 Q HN 0.505 nan 8.270 nan 0.000 0.523 88 V N 0.557 120.485 119.914 0.023 0.000 2.871 88 V HA -0.074 4.046 4.120 0.000 0.000 0.256 88 V C 1.591 177.747 176.094 0.102 0.000 1.082 88 V CA 1.478 63.808 62.300 0.049 0.000 1.105 88 V CB -0.476 31.366 31.823 0.031 0.000 0.713 88 V HN 0.479 nan 8.190 nan 0.000 0.473 89 F N -0.290 119.576 119.950 -0.140 0.000 2.262 89 F HA 0.004 4.531 4.527 0.000 0.000 0.292 89 F C 2.182 177.825 175.800 -0.262 0.000 1.081 89 F CA 0.833 58.723 58.000 -0.184 0.000 1.355 89 F CB 0.207 39.070 39.000 -0.228 0.000 1.069 89 F HN 0.025 nan 8.300 nan 0.000 0.506 90 I N 0.927 121.268 120.570 -0.382 0.000 2.194 90 I HA -0.383 3.787 4.170 0.000 0.000 0.246 90 I C 1.837 177.716 176.117 -0.397 0.000 1.093 90 I CA 1.502 62.379 61.300 -0.706 0.000 1.355 90 I CB -0.545 37.028 38.000 -0.712 0.000 1.046 90 I HN 0.210 nan 8.210 nan 0.000 0.413 91 D N 0.574 120.941 120.400 -0.055 0.000 2.106 91 D HA -0.254 4.386 4.640 0.000 0.000 0.191 91 D C 1.989 178.333 176.300 0.074 0.000 0.997 91 D CA 1.403 55.493 54.000 0.150 0.000 0.834 91 D CB -0.402 40.485 40.800 0.145 0.000 0.956 91 D HN 0.432 nan 8.370 nan 0.000 0.448 92 E N -0.002 120.204 120.200 0.010 0.000 2.171 92 E HA -0.175 4.175 4.350 0.000 0.000 0.197 92 E C 2.235 178.781 176.600 -0.090 0.000 0.997 92 E CA 0.684 57.095 56.400 0.018 0.000 0.810 92 E CB -0.028 29.758 29.700 0.143 0.000 0.738 92 E HN 0.315 nan 8.360 nan 0.000 0.467 93 I N -1.169 119.209 120.570 -0.319 0.000 2.333 93 I HA -0.181 3.989 4.170 0.000 0.000 0.246 93 I C 1.905 177.904 176.117 -0.196 0.000 1.106 93 I CA 0.661 61.727 61.300 -0.390 0.000 1.411 93 I CB -0.274 37.254 38.000 -0.787 0.000 1.082 93 I HN 0.245 nan 8.210 nan 0.000 0.420 94 W N 1.394 122.544 121.300 -0.251 0.000 2.358 94 W HA -0.262 4.398 4.660 0.000 0.000 0.303 94 W C 3.059 179.516 176.519 -0.103 0.000 1.208 94 W CA 1.177 58.360 57.345 -0.269 0.000 1.274 94 W CB -0.197 29.140 29.460 -0.206 0.000 1.138 94 W HN 0.191 nan 8.180 nan 0.000 0.515 95 S N -0.166 115.660 115.700 0.210 0.000 2.402 95 S HA -0.299 4.171 4.470 0.000 0.000 0.229 95 S C 1.663 176.329 174.600 0.111 0.000 1.021 95 S CA 1.501 59.796 58.200 0.159 0.000 0.974 95 S CB -0.608 62.664 63.200 0.120 0.000 0.800 95 S HN 0.357 nan 8.310 nan 0.000 0.484 96 Q N 0.980 120.826 119.800 0.077 0.000 2.187 96 Q HA 0.195 4.535 4.340 0.000 0.000 0.199 96 Q C 2.013 178.055 176.000 0.070 0.000 0.957 96 Q CA 1.243 57.082 55.803 0.060 0.000 0.857 96 Q CB -0.484 28.276 28.738 0.036 0.000 0.929 96 Q HN 0.581 nan 8.270 nan 0.000 0.453 97 M N -0.352 119.298 119.600 0.083 0.000 2.492 97 M HA -0.049 4.431 4.480 0.000 0.000 0.262 97 M C 0.974 177.351 176.300 0.128 0.000 1.090 97 M CA 1.196 56.558 55.300 0.103 0.000 1.110 97 M CB 0.163 32.832 32.600 0.115 0.000 1.407 97 M HN 0.298 nan 8.290 nan 0.000 0.470 98 T N 0.263 114.902 114.554 0.142 0.000 2.770 98 T HA -0.070 4.280 4.350 0.000 0.000 0.258 98 T C 1.701 176.461 174.700 0.100 0.000 1.039 98 T CA 0.889 63.075 62.100 0.142 0.000 1.143 98 T CB 0.022 68.987 68.868 0.161 0.000 0.866 98 T HN 0.336 nan 8.240 nan 0.000 0.428 99 K N 0.878 121.330 120.400 0.087 0.000 1.971 99 K HA -0.103 4.217 4.320 0.000 0.000 0.221 99 K C 2.191 178.828 176.600 0.061 0.000 1.050 99 K CA 1.694 58.021 56.287 0.067 0.000 0.967 99 K CB -0.100 32.436 32.500 0.060 0.000 0.733 99 K HN 0.257 nan 8.250 nan 0.000 0.445 100 E N -0.699 119.537 120.200 0.059 0.000 2.511 100 E HA 0.084 4.434 4.350 0.000 0.000 0.209 100 E C 0.788 177.422 176.600 0.058 0.000 0.986 100 E CA -0.206 56.226 56.400 0.053 0.000 0.974 100 E CB 0.841 30.568 29.700 0.045 0.000 1.030 100 E HN 0.363 nan 8.360 nan 0.000 0.490 101 G N 0.677 109.517 108.800 0.068 0.000 2.679 101 G HA2 0.013 3.973 3.960 0.000 0.000 0.202 101 G HA3 0.013 3.973 3.960 0.000 0.000 0.202 101 G C 0.531 175.479 174.900 0.080 0.000 1.566 101 G CA -0.054 45.090 45.100 0.074 0.000 1.074 101 G HN -0.019 nan 8.290 nan 0.000 0.564 102 K N -0.438 120.020 120.400 0.096 0.000 2.761 102 K HA 0.201 4.521 4.320 0.000 0.000 0.196 102 K C -0.392 176.279 176.600 0.119 0.000 1.134 102 K CA -0.254 56.087 56.287 0.089 0.000 1.082 102 K CB 0.198 32.736 32.500 0.064 0.000 0.768 102 K HN 0.574 nan 8.250 nan 0.000 0.475 103 C N -1.074 118.320 119.300 0.157 0.000 2.529 103 C HA 0.784 5.244 4.460 0.000 0.000 0.329 103 C C -0.011 175.103 174.990 0.206 0.000 1.194 103 C CA -1.132 58.016 59.018 0.216 0.000 1.779 103 C CB 0.848 28.735 27.740 0.244 0.000 2.322 103 C HN 0.228 nan 8.230 nan 0.000 0.500 104 L N 2.441 123.791 121.223 0.212 0.000 2.381 104 L HA 0.523 4.863 4.340 0.000 0.000 0.274 104 L C -2.357 174.500 176.870 -0.021 0.000 0.988 104 L CA -1.728 53.152 54.840 0.066 0.000 0.824 104 L CB 2.720 44.738 42.059 -0.067 0.000 1.263 104 L HN 0.507 nan 8.230 nan 0.000 0.410 105 P HA 0.333 nan 4.420 nan 0.000 0.269 105 P C -0.994 176.095 177.300 -0.350 0.000 1.215 105 P CA 0.110 62.870 63.100 -0.567 0.000 0.780 105 P CB 0.767 32.062 31.700 -0.675 0.000 0.898 106 I N -0.139 120.227 120.570 -0.339 0.000 2.842 106 I HA 0.198 4.368 4.170 0.000 0.000 0.297 106 I C 0.345 176.346 176.117 -0.194 0.000 1.380 106 I CA -0.446 60.722 61.300 -0.221 0.000 1.018 106 I CB 2.464 40.381 38.000 -0.137 0.000 1.311 106 I HN 0.337 nan 8.210 nan 0.000 0.439 107 D N 1.815 122.126 120.400 -0.148 0.000 3.084 107 D HA 0.101 4.741 4.640 0.000 0.000 0.294 107 D C 1.100 177.343 176.300 -0.096 0.000 1.165 107 D CA 0.877 54.806 54.000 -0.118 0.000 1.008 107 D CB 0.774 41.514 40.800 -0.100 0.000 1.266 107 D HN 0.643 nan 8.370 nan 0.000 0.449 108 Q N -0.485 119.265 119.800 -0.083 0.000 2.245 108 Q HA 0.376 4.716 4.340 0.000 0.000 0.172 108 Q C -0.075 175.889 176.000 -0.060 0.000 0.604 108 Q CA -0.263 55.501 55.803 -0.066 0.000 0.812 108 Q CB 0.897 29.602 28.738 -0.055 0.000 1.149 108 Q HN -0.002 nan 8.270 nan 0.000 0.467 109 S N 0.482 116.152 115.700 -0.050 0.000 2.572 109 S HA 0.137 4.607 4.470 0.000 0.000 0.279 109 S C 1.057 175.604 174.600 -0.088 0.000 1.341 109 S CA 0.217 58.404 58.200 -0.023 0.000 1.043 109 S CB 1.040 64.246 63.200 0.011 0.000 0.887 109 S HN 0.569 nan 8.310 nan 0.000 0.516 110 G N 2.127 110.854 108.800 -0.120 0.000 2.535 110 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 110 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 110 G C 0.783 175.452 174.900 -0.384 0.000 1.122 110 G CA 0.348 45.251 45.100 -0.329 0.000 0.769 110 G HN 0.397 nan 8.290 nan 0.000 0.549 111 R N 0.244 120.611 120.500 -0.223 0.000 2.801 111 R HA 0.324 4.664 4.340 0.000 0.000 0.273 111 R C 0.299 176.498 176.300 -0.169 0.000 1.080 111 R CA -0.044 55.952 56.100 -0.173 0.000 1.197 111 R CB 0.369 30.630 30.300 -0.065 0.000 1.109 111 R HN 0.457 nan 8.270 nan 0.000 0.535 112 R N -1.478 118.940 120.500 -0.136 0.000 2.621 112 R HA 0.493 4.833 4.340 0.000 0.000 0.284 112 R C -1.142 175.102 176.300 -0.093 0.000 0.998 112 R CA -0.636 55.383 56.100 -0.135 0.000 0.895 112 R CB 1.736 31.944 30.300 -0.153 0.000 1.195 112 R HN 0.333 nan 8.270 nan 0.000 0.450 113 S N 0.985 116.629 115.700 -0.094 0.000 2.672 113 S HA 0.199 4.669 4.470 0.000 0.000 0.291 113 S C 0.357 174.908 174.600 -0.081 0.000 1.145 113 S CA -0.732 57.426 58.200 -0.071 0.000 1.013 113 S CB 1.806 64.973 63.200 -0.055 0.000 1.017 113 S HN 0.698 nan 8.310 nan 0.000 0.487 114 S N 3.205 118.864 115.700 -0.069 0.000 2.462 114 S HA -0.113 4.357 4.470 0.000 0.000 0.243 114 S C 1.318 175.878 174.600 -0.066 0.000 1.003 114 S CA 1.598 59.756 58.200 -0.071 0.000 0.970 114 S CB -0.210 62.965 63.200 -0.041 0.000 0.762 114 S HN 0.653 nan 8.310 nan 0.000 0.510 115 N N -0.007 118.659 118.700 -0.057 0.000 2.269 115 N HA 0.168 4.908 4.740 0.000 0.000 0.236 115 N C 1.848 177.320 175.510 -0.063 0.000 1.101 115 N CA 1.144 54.164 53.050 -0.050 0.000 1.155 115 N CB -1.265 37.202 38.487 -0.033 0.000 1.526 115 N HN 0.020 nan 8.380 nan 0.000 0.582 116 T N 0.859 115.381 114.554 -0.054 0.000 2.592 116 T HA -0.135 4.215 4.350 0.000 0.000 0.267 116 T C 1.133 175.786 174.700 -0.078 0.000 1.060 116 T CA 2.340 64.406 62.100 -0.056 0.000 1.167 116 T CB -0.786 68.054 68.868 -0.046 0.000 0.863 116 T HN 0.493 nan 8.240 nan 0.000 0.431 117 T N 0.587 115.087 114.554 -0.090 0.000 3.235 117 T HA 0.212 4.562 4.350 0.000 0.000 0.251 117 T C 0.897 175.499 174.700 -0.164 0.000 1.060 117 T CA 0.386 62.419 62.100 -0.112 0.000 0.949 117 T CB -0.246 68.565 68.868 -0.096 0.000 1.020 117 T HN 0.537 nan 8.240 nan 0.000 0.564 118 T N -2.056 112.385 114.554 -0.188 0.000 3.748 118 T HA 0.220 4.570 4.350 0.000 0.000 0.281 118 T C 1.067 175.571 174.700 -0.326 0.000 0.977 118 T CA -0.484 61.437 62.100 -0.298 0.000 1.056 118 T CB -0.063 68.621 68.868 -0.306 0.000 1.138 118 T HN 0.088 nan 8.240 nan 0.000 0.498 119 T N 1.637 116.054 114.554 -0.228 0.000 2.735 119 T HA 0.065 4.415 4.350 0.000 0.000 0.256 119 T C 1.050 175.639 174.700 -0.186 0.000 1.042 119 T CA 0.641 62.644 62.100 -0.162 0.000 1.147 119 T CB -0.067 68.746 68.868 -0.092 0.000 0.865 119 T HN 0.718 nan 8.240 nan 0.000 0.421 120 R N -0.017 120.370 120.500 -0.189 0.000 2.528 120 R HA 0.415 4.755 4.340 0.000 0.000 0.271 120 R C -1.332 174.812 176.300 -0.261 0.000 1.056 120 R CA -0.562 55.464 56.100 -0.123 0.000 1.117 120 R CB 0.356 30.596 30.300 -0.099 0.000 1.085 120 R HN 0.177 nan 8.270 nan 0.000 0.530 121 Y N 0.996 121.211 120.300 -0.142 0.000 2.598 121 Y HA 0.560 5.110 4.550 0.000 0.000 0.340 121 Y C -1.104 174.845 175.900 0.081 0.000 1.038 121 Y CA -0.901 57.021 58.100 -0.296 0.000 1.100 121 Y CB 2.059 39.892 38.460 -1.044 0.000 1.281 121 Y HN 0.617 nan 8.280 nan 0.000 0.488 122 F N 2.829 122.909 119.950 0.218 0.000 2.619 122 F HA 0.717 5.244 4.527 0.000 0.000 0.308 122 F C -1.676 174.242 175.800 0.197 0.000 1.097 122 F CA -0.811 57.329 58.000 0.233 0.000 0.953 122 F CB 1.189 40.281 39.000 0.154 0.000 1.287 122 F HN 0.201 nan 8.300 nan 0.000 0.446 123 I N 5.734 126.194 120.570 -0.184 0.000 2.785 123 I HA 0.479 4.649 4.170 0.000 0.000 0.302 123 I C -1.367 174.596 176.117 -0.257 0.000 1.069 123 I CA -0.963 60.322 61.300 -0.024 0.000 1.045 123 I CB 2.305 40.339 38.000 0.057 0.000 1.236 123 I HN 0.451 nan 8.210 nan 0.000 0.429 124 L N 2.918 124.007 121.223 -0.225 0.000 2.381 124 L HA 0.351 4.691 4.340 0.000 0.000 0.268 124 L C -0.127 176.513 176.870 -0.383 0.000 0.997 124 L CA -0.466 54.002 54.840 -0.619 0.000 0.818 124 L CB 2.785 44.624 42.059 -0.366 0.000 1.310 124 L HN 0.756 nan 8.230 nan 0.000 0.416 125 W N 1.596 122.772 121.300 -0.206 0.000 2.587 125 W HA 0.188 4.848 4.660 0.000 0.000 0.307 125 W C 0.586 177.002 176.519 -0.172 0.000 1.138 125 W CA -0.362 56.870 57.345 -0.188 0.000 1.450 125 W CB -0.378 28.943 29.460 -0.231 0.000 1.149 125 W HN 0.197 nan 8.180 nan 0.000 0.512 126 K N 1.319 121.575 120.400 -0.239 0.000 2.180 126 K HA 0.221 4.541 4.320 0.000 0.000 0.251 126 K C 0.350 176.863 176.600 -0.143 0.000 1.014 126 K CA -0.096 56.114 56.287 -0.128 0.000 0.913 126 K CB 0.844 33.323 32.500 -0.035 0.000 1.008 126 K HN -0.172 nan 8.250 nan 0.000 0.490 127 S N 0.061 115.766 115.700 0.009 0.000 2.686 127 S HA 0.176 4.646 4.470 0.000 0.000 0.270 127 S C 1.140 175.799 174.600 0.099 0.000 1.194 127 S CA -0.604 57.613 58.200 0.029 0.000 0.990 127 S CB 0.316 63.547 63.200 0.052 0.000 1.029 127 S HN 0.450 nan 8.310 nan 0.000 0.560 128 L N 1.208 122.488 121.223 0.095 0.000 2.240 128 L HA 0.066 4.407 4.340 0.000 0.000 0.211 128 L C 1.968 178.902 176.870 0.108 0.000 1.106 128 L CA 1.096 56.014 54.840 0.131 0.000 0.793 128 L CB -0.826 41.280 42.059 0.078 0.000 0.927 128 L HN 0.725 nan 8.230 nan 0.000 0.446 129 D N -0.553 119.893 120.400 0.078 0.000 2.323 129 D HA -0.070 4.570 4.640 0.000 0.000 0.209 129 D C 1.358 177.710 176.300 0.087 0.000 0.973 129 D CA 1.068 55.103 54.000 0.058 0.000 0.874 129 D CB 0.123 40.945 40.800 0.037 0.000 0.930 129 D HN 0.432 nan 8.370 nan 0.000 0.521 130 S N -0.843 114.938 115.700 0.135 0.000 2.503 130 S HA 0.052 4.522 4.470 0.000 0.000 0.215 130 S C 1.381 176.164 174.600 0.306 0.000 1.003 130 S CA -0.530 57.777 58.200 0.180 0.000 0.910 130 S CB -0.191 63.110 63.200 0.168 0.000 0.790 130 S HN 0.453 nan 8.310 nan 0.000 0.514 131 W N 1.756 123.066 121.300 0.016 0.000 2.588 131 W HA 0.206 4.866 4.660 0.000 0.000 0.277 131 W C 2.243 178.727 176.519 -0.059 0.000 1.221 131 W CA 0.506 57.856 57.345 0.009 0.000 1.355 131 W CB 0.112 29.575 29.460 0.005 0.000 1.083 131 W HN 0.342 nan 8.180 nan 0.000 0.581 132 A N -0.556 122.293 122.820 0.048 0.000 2.014 132 A HA -0.171 4.149 4.320 0.000 0.000 0.218 132 A C 1.811 179.338 177.584 -0.096 0.000 1.163 132 A CA 1.803 53.787 52.037 -0.088 0.000 0.652 132 A CB -0.893 18.080 19.000 -0.045 0.000 0.808 132 A HN 0.174 nan 8.150 nan 0.000 0.449 133 S N -1.432 114.258 115.700 -0.016 0.000 2.522 133 S HA 0.060 4.530 4.470 0.000 0.000 0.227 133 S C 1.489 176.072 174.600 -0.027 0.000 0.986 133 S CA 0.836 59.032 58.200 -0.008 0.000 0.929 133 S CB -0.257 62.970 63.200 0.044 0.000 0.769 133 S HN 0.426 nan 8.310 nan 0.000 0.529 134 L N 0.477 121.663 121.223 -0.061 0.000 2.556 134 L HA 0.504 4.844 4.340 0.000 0.000 0.226 134 L C 1.382 178.036 176.870 -0.360 0.000 1.089 134 L CA 0.849 55.651 54.840 -0.064 0.000 0.864 134 L CB -0.044 42.088 42.059 0.121 0.000 1.067 134 L HN 0.284 nan 8.230 nan 0.000 0.477 135 I N -1.400 118.816 120.570 -0.589 0.000 3.059 135 I HA -0.128 4.042 4.170 0.000 0.000 0.270 135 I C 1.722 177.403 176.117 -0.726 0.000 1.238 135 I CA 0.407 61.160 61.300 -0.913 0.000 1.478 135 I CB -0.010 37.335 38.000 -1.091 0.000 1.097 135 I HN 0.148 nan 8.210 nan 0.000 0.455 136 L N 0.114 121.112 121.223 -0.375 0.000 2.376 136 L HA -0.062 4.278 4.340 0.000 0.000 0.219 136 L C 2.191 178.959 176.870 -0.170 0.000 1.133 136 L CA 1.306 56.037 54.840 -0.181 0.000 0.816 136 L CB -0.322 41.697 42.059 -0.067 0.000 0.933 136 L HN 0.210 nan 8.230 nan 0.000 0.449 137 Q N -2.410 117.257 119.800 -0.221 0.000 2.360 137 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 137 Q C 1.572 177.416 176.000 -0.260 0.000 0.915 137 Q CA 0.248 55.986 55.803 -0.108 0.000 0.943 137 Q CB 0.078 28.850 28.738 0.057 0.000 1.064 137 Q HN 0.584 nan 8.270 nan 0.000 0.511 138 W N -0.510 120.242 121.300 -0.914 0.000 2.413 138 W HA -0.124 4.536 4.660 0.000 0.000 0.315 138 W C 1.137 177.354 176.519 -0.503 0.000 1.186 138 W CA 1.157 57.857 57.345 -1.076 0.000 1.326 138 W CB -0.022 28.396 29.460 -1.737 0.000 1.153 138 W HN 0.065 nan 8.180 nan 0.000 0.489 139 F N -0.390 119.701 119.950 0.235 0.000 2.743 139 F HA 0.049 4.576 4.527 0.000 0.000 0.297 139 F C 2.233 178.101 175.800 0.113 0.000 1.131 139 F CA 0.307 58.425 58.000 0.196 0.000 1.426 139 F CB -0.371 38.658 39.000 0.048 0.000 1.116 139 F HN -0.089 nan 8.300 nan 0.000 0.583 140 E N 0.870 121.174 120.200 0.174 0.000 2.033 140 E HA -0.201 4.149 4.350 0.000 0.000 0.189 140 E C 1.463 178.131 176.600 0.114 0.000 0.979 140 E CA 0.987 57.458 56.400 0.119 0.000 0.802 140 E CB -0.100 29.643 29.700 0.071 0.000 0.763 140 E HN 0.241 nan 8.360 nan 0.000 0.449 141 D N -0.544 119.915 120.400 0.098 0.000 2.347 141 D HA 0.010 4.650 4.640 0.000 0.000 0.215 141 D C 1.176 177.522 176.300 0.076 0.000 0.976 141 D CA 0.407 54.454 54.000 0.079 0.000 0.884 141 D CB 0.403 41.256 40.800 0.088 0.000 0.915 141 D HN -0.007 nan 8.370 nan 0.000 0.526 142 S N -1.724 114.067 115.700 0.151 0.000 2.593 142 S HA 0.270 4.740 4.470 0.000 0.000 0.235 142 S C 1.086 175.824 174.600 0.230 0.000 1.059 142 S CA 0.512 58.828 58.200 0.194 0.000 0.953 142 S CB 1.264 64.653 63.200 0.314 0.000 0.897 142 S HN 0.352 nan 8.310 nan 0.000 0.507 143 G N 2.475 111.417 108.800 0.237 0.000 2.225 143 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 143 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 143 G C -0.051 174.950 174.900 0.167 0.000 1.060 143 G CA 0.091 45.295 45.100 0.174 0.000 0.833 143 G HN 0.450 nan 8.290 nan 0.000 0.498 144 K N -0.149 120.394 120.400 0.238 0.000 3.095 144 K HA 0.454 4.774 4.320 0.000 0.000 0.220 144 K C 1.854 178.380 176.600 -0.124 0.000 1.216 144 K CA -0.474 55.863 56.287 0.083 0.000 1.167 144 K CB 0.185 32.763 32.500 0.130 0.000 1.199 144 K HN 0.396 nan 8.250 nan 0.000 0.458 145 L N -0.009 121.187 121.223 -0.045 0.000 1.993 145 L HA -0.127 4.213 4.340 0.000 0.000 0.206 145 L C 1.722 178.497 176.870 -0.158 0.000 1.074 145 L CA 1.406 56.188 54.840 -0.097 0.000 0.746 145 L CB -0.345 41.715 42.059 0.002 0.000 0.896 145 L HN 0.416 nan 8.230 nan 0.000 0.435 146 N N -0.673 117.969 118.700 -0.097 0.000 2.396 146 N HA -0.078 4.662 4.740 0.000 0.000 0.180 146 N C 0.221 175.663 175.510 -0.113 0.000 1.028 146 N CA 0.045 53.042 53.050 -0.088 0.000 0.893 146 N CB 0.083 38.539 38.487 -0.051 0.000 0.967 146 N HN 0.453 nan 8.380 nan 0.000 0.440 147 Q N 1.088 120.805 119.800 -0.138 0.000 2.479 147 Q HA 0.114 4.454 4.340 0.000 0.000 0.267 147 Q C -0.308 175.577 176.000 -0.192 0.000 1.071 147 Q CA 0.384 56.096 55.803 -0.151 0.000 0.935 147 Q CB 1.035 29.674 28.738 -0.165 0.000 1.295 147 Q HN -0.045 nan 8.270 nan 0.000 0.476 148 V N 2.848 122.667 119.914 -0.158 0.000 2.378 148 V HA 0.509 4.629 4.120 0.000 0.000 0.288 148 V C 0.030 176.033 176.094 -0.152 0.000 1.016 148 V CA -0.592 61.617 62.300 -0.152 0.000 0.840 148 V CB 0.655 32.416 31.823 -0.103 0.000 0.994 148 V HN 0.683 nan 8.190 nan 0.000 0.431 149 I N 1.289 121.752 120.570 -0.179 0.000 3.108 149 I HA 0.913 5.083 4.170 0.000 0.000 0.312 149 I C -0.224 175.835 176.117 -0.095 0.000 1.095 149 I CA -0.420 60.797 61.300 -0.138 0.000 1.000 149 I CB 2.535 40.429 38.000 -0.177 0.000 1.229 149 I HN 0.512 nan 8.210 nan 0.000 0.454 150 T N 0.803 115.330 114.554 -0.045 0.000 2.905 150 T HA 0.490 4.840 4.350 0.000 0.000 0.283 150 T C 1.064 175.778 174.700 0.022 0.000 1.031 150 T CA -0.835 61.258 62.100 -0.012 0.000 1.002 150 T CB 1.138 70.017 68.868 0.017 0.000 1.200 150 T HN 0.647 nan 8.240 nan 0.000 0.560 151 L N 0.435 121.675 121.223 0.029 0.000 2.012 151 L HA -0.108 4.232 4.340 0.000 0.000 0.210 151 L C 2.290 179.234 176.870 0.124 0.000 1.073 151 L CA 1.850 56.717 54.840 0.046 0.000 0.748 151 L CB -0.732 41.326 42.059 -0.001 0.000 0.891 151 L HN 0.789 nan 8.230 nan 0.000 0.431 152 Y N 0.399 120.694 120.300 -0.009 0.000 2.256 152 Y HA -0.275 4.275 4.550 0.000 0.000 0.288 152 Y C 2.804 178.707 175.900 0.005 0.000 1.155 152 Y CA 0.598 58.699 58.100 0.001 0.000 1.203 152 Y CB 0.339 38.795 38.460 -0.006 0.000 0.980 152 Y HN 0.246 nan 8.280 nan 0.000 0.530 153 E N 0.125 120.404 120.200 0.132 0.000 2.086 153 E HA -0.112 4.238 4.350 0.000 0.000 0.190 153 E C 1.998 178.619 176.600 0.035 0.000 0.975 153 E CA 1.102 57.518 56.400 0.028 0.000 0.813 153 E CB -0.242 29.447 29.700 -0.018 0.000 0.768 153 E HN 0.528 nan 8.360 nan 0.000 0.457 154 L N -0.113 121.145 121.223 0.058 0.000 2.240 154 L HA 0.064 4.404 4.340 0.000 0.000 0.211 154 L C 2.161 179.107 176.870 0.126 0.000 1.106 154 L CA 1.445 56.339 54.840 0.089 0.000 0.793 154 L CB -1.193 40.957 42.059 0.152 0.000 0.927 154 L HN -0.076 nan 8.230 nan 0.000 0.446 155 S N -0.149 115.636 115.700 0.142 0.000 2.335 155 S HA 0.014 4.484 4.470 0.000 0.000 0.217 155 S C 0.533 175.234 174.600 0.169 0.000 1.032 155 S CA 0.401 58.695 58.200 0.156 0.000 0.985 155 S CB -0.647 62.634 63.200 0.134 0.000 0.896 155 S HN 0.588 nan 8.310 nan 0.000 0.445 156 E N -0.051 120.241 120.200 0.152 0.000 2.238 156 E HA 0.645 4.995 4.350 0.000 0.000 0.267 156 E C 0.455 177.093 176.600 0.064 0.000 0.887 156 E CA -0.410 56.069 56.400 0.131 0.000 0.769 156 E CB 1.805 31.597 29.700 0.154 0.000 1.187 156 E HN 0.350 nan 8.360 nan 0.000 0.416 157 G N 2.623 111.447 108.800 0.041 0.000 3.405 157 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 157 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 157 G C 0.216 175.122 174.900 0.011 0.000 1.852 157 G CA 0.113 45.218 45.100 0.009 0.000 1.510 157 G HN 0.540 nan 8.290 nan 0.000 0.570 158 D N 0.978 121.388 120.400 0.017 0.000 2.433 158 D HA 0.317 4.957 4.640 0.000 0.000 0.211 158 D C 1.293 177.645 176.300 0.087 0.000 1.114 158 D CA 0.287 54.312 54.000 0.041 0.000 0.837 158 D CB 0.577 41.394 40.800 0.029 0.000 0.984 158 D HN 0.319 nan 8.370 nan 0.000 0.505 159 E N -0.165 120.076 120.200 0.067 0.000 2.548 159 E HA 0.125 4.475 4.350 0.000 0.000 0.206 159 E C -0.208 176.443 176.600 0.085 0.000 1.005 159 E CA 0.095 56.563 56.400 0.114 0.000 0.951 159 E CB 0.473 30.176 29.700 0.006 0.000 1.035 159 E HN -0.048 nan 8.360 nan 0.000 0.470 160 T N 1.289 115.849 114.554 0.010 0.000 2.782 160 T HA 0.356 4.706 4.350 0.000 0.000 0.298 160 T C 0.550 175.225 174.700 -0.043 0.000 0.944 160 T CA -0.081 61.923 62.100 -0.159 0.000 1.001 160 T CB 0.631 69.268 68.868 -0.385 0.000 0.932 160 T HN -0.211 nan 8.240 nan 0.000 0.524 161 V N 2.519 122.490 119.914 0.094 0.000 4.504 161 V HA 0.337 4.457 4.120 0.000 0.000 0.298 161 V C 0.892 176.976 176.094 -0.016 0.000 1.446 161 V CA -1.118 61.238 62.300 0.094 0.000 0.890 161 V CB 0.790 32.777 31.823 0.274 0.000 1.281 161 V HN 0.550 nan 8.190 nan 0.000 0.461 162 N N -0.047 118.529 118.700 -0.207 0.000 2.535 162 N HA 0.015 4.755 4.740 0.000 0.000 0.203 162 N C -1.041 174.252 175.510 -0.361 0.000 1.301 162 N CA 0.332 53.200 53.050 -0.304 0.000 0.859 162 N CB -0.187 38.046 38.487 -0.423 0.000 1.055 162 N HN 0.578 nan 8.380 nan 0.000 0.457 163 W N -0.072 121.281 121.300 0.089 0.000 2.471 163 W HA 0.307 4.967 4.660 0.000 0.000 0.318 163 W C 1.173 177.805 176.519 0.188 0.000 1.034 163 W CA -0.896 56.552 57.345 0.172 0.000 1.224 163 W CB 1.080 30.664 29.460 0.207 0.000 1.335 163 W HN -0.101 nan 8.180 nan 0.000 0.452 164 E N 1.827 122.368 120.200 0.568 0.000 2.489 164 E HA 0.003 4.353 4.350 0.000 0.000 0.193 164 E C 1.466 178.417 176.600 0.585 0.000 1.057 164 E CA 0.224 56.945 56.400 0.533 0.000 0.866 164 E CB -0.203 29.807 29.700 0.516 0.000 0.916 164 E HN 0.491 nan 8.360 nan 0.000 0.500 165 F N 0.137 120.400 119.950 0.521 0.000 2.805 165 F HA 0.059 4.586 4.527 0.000 0.000 0.301 165 F C 0.699 176.682 175.800 0.305 0.000 1.196 165 F CA -0.330 57.900 58.000 0.383 0.000 1.439 165 F CB -1.012 37.893 39.000 -0.159 0.000 1.117 165 F HN -0.014 nan 8.300 nan 0.000 0.581 166 H N 0.930 120.031 119.070 0.052 0.000 2.886 166 H HA 0.324 4.880 4.556 0.000 0.000 0.329 166 H C 0.468 175.992 175.328 0.327 0.000 1.044 166 H CA -0.212 55.895 56.048 0.099 0.000 1.456 166 H CB 0.563 30.356 29.762 0.051 0.000 1.464 166 H HN 0.338 nan 8.280 nan 0.000 0.573 167 R N 0.285 120.922 120.500 0.229 0.000 3.822 167 R HA -0.181 4.159 4.340 0.000 0.000 0.366 167 R C -0.189 175.906 176.300 -0.342 0.000 1.137 167 R CA 0.578 56.776 56.100 0.163 0.000 0.933 167 R CB -2.046 28.539 30.300 0.476 0.000 1.522 167 R HN 0.830 nan 8.270 nan 0.000 0.519 168 M N 2.478 121.853 119.600 -0.375 0.000 2.194 168 M HA 0.211 4.691 4.480 0.000 0.000 0.347 168 M C -1.898 174.218 176.300 -0.306 0.000 1.439 168 M CA -1.134 53.794 55.300 -0.620 0.000 1.131 168 M CB 0.781 33.228 32.600 -0.255 0.000 1.733 168 M HN -0.179 nan 8.290 nan 0.000 0.467 169 P HA 0.046 nan 4.420 nan 0.000 0.275 169 P C 0.030 177.288 177.300 -0.068 0.000 1.270 169 P CA -0.168 62.884 63.100 -0.080 0.000 0.791 169 P CB 0.421 32.164 31.700 0.071 0.000 1.089 170 E N -0.290 119.890 120.200 -0.034 0.000 2.171 170 E HA -0.140 4.210 4.350 0.000 0.000 0.197 170 E C 1.260 177.849 176.600 -0.020 0.000 0.997 170 E CA 1.769 58.140 56.400 -0.048 0.000 0.810 170 E CB -0.244 29.416 29.700 -0.067 0.000 0.738 170 E HN 0.397 nan 8.360 nan 0.000 0.467 171 S N -0.102 115.583 115.700 -0.025 0.000 2.511 171 S HA 0.033 4.503 4.470 0.000 0.000 0.214 171 S C 1.611 176.192 174.600 -0.031 0.000 0.997 171 S CA -0.184 58.035 58.200 0.032 0.000 0.908 171 S CB 0.331 63.524 63.200 -0.012 0.000 0.803 171 S HN 0.065 nan 8.310 nan 0.000 0.504 172 L N 2.002 123.121 121.223 -0.173 0.000 2.200 172 L HA 0.368 4.708 4.340 0.000 0.000 0.200 172 L C 1.769 178.589 176.870 -0.084 0.000 1.072 172 L CA 1.220 55.902 54.840 -0.263 0.000 0.787 172 L CB -0.809 40.925 42.059 -0.541 0.000 0.957 172 L HN 0.177 nan 8.230 nan 0.000 0.459 173 L N -0.803 120.383 121.223 -0.062 0.000 2.030 173 L HA -0.347 3.993 4.340 0.000 0.000 0.222 173 L C 2.589 179.490 176.870 0.051 0.000 1.082 173 L CA 2.247 57.076 54.840 -0.017 0.000 0.785 173 L CB -1.298 40.756 42.059 -0.009 0.000 0.895 173 L HN 0.406 nan 8.230 nan 0.000 0.439 174 Y N -0.182 120.088 120.300 -0.050 0.000 2.053 174 Y HA -0.363 4.187 4.550 0.000 0.000 0.277 174 Y C 2.475 178.377 175.900 0.003 0.000 1.159 174 Y CA 1.843 59.930 58.100 -0.021 0.000 1.125 174 Y CB -1.021 37.439 38.460 0.001 0.000 0.969 174 Y HN 0.129 nan 8.280 nan 0.000 0.492 175 Y N -0.715 119.396 120.300 -0.315 0.000 2.490 175 Y HA -0.007 4.543 4.550 0.000 0.000 0.285 175 Y C 2.782 178.549 175.900 -0.221 0.000 1.117 175 Y CA 0.980 58.807 58.100 -0.454 0.000 1.262 175 Y CB -0.537 37.643 38.460 -0.466 0.000 1.043 175 Y HN 0.401 nan 8.280 nan 0.000 0.553 176 C N 0.108 119.396 119.300 -0.019 0.000 2.435 176 C HA -0.032 4.428 4.460 0.000 0.000 0.279 176 C C 1.919 176.877 174.990 -0.053 0.000 1.321 176 C CA 0.879 59.901 59.018 0.006 0.000 1.752 176 C CB -1.261 26.513 27.740 0.058 0.000 1.959 176 C HN 0.463 nan 8.230 nan 0.000 0.500 177 L N 0.111 121.282 121.223 -0.086 0.000 2.741 177 L HA 0.182 4.522 4.340 0.000 0.000 0.237 177 L C 1.832 178.634 176.870 -0.114 0.000 1.178 177 L CA 0.218 55.004 54.840 -0.092 0.000 0.973 177 L CB -0.617 41.397 42.059 -0.076 0.000 1.255 177 L HN 0.279 nan 8.230 nan 0.000 0.498 178 K N 0.962 121.243 120.400 -0.198 0.000 2.487 178 K HA 0.044 4.364 4.320 0.000 0.000 0.192 178 K C -0.758 175.725 176.600 -0.195 0.000 1.027 178 K CA 0.002 56.138 56.287 -0.252 0.000 1.054 178 K CB -0.001 32.193 32.500 -0.510 0.000 0.824 178 K HN 0.265 nan 8.250 nan 0.000 0.510 179 P HA -0.083 nan 4.420 nan 0.000 0.229 179 P C 0.784 178.043 177.300 -0.069 0.000 1.160 179 P CA 0.858 63.903 63.100 -0.091 0.000 0.777 179 P CB 0.063 31.730 31.700 -0.056 0.000 0.814 180 L N -0.480 120.701 121.223 -0.070 0.000 2.611 180 L HA 0.089 4.429 4.340 0.000 0.000 0.229 180 L C 2.329 179.169 176.870 -0.049 0.000 1.137 180 L CA 0.108 54.917 54.840 -0.051 0.000 0.901 180 L CB -0.761 41.270 42.059 -0.046 0.000 1.098 180 L HN 0.073 nan 8.230 nan 0.000 0.456 181 C N -3.535 115.728 119.300 -0.062 0.000 2.527 181 C HA 0.103 4.563 4.460 0.000 0.000 0.280 181 C C 1.798 176.760 174.990 -0.046 0.000 1.353 181 C CA -0.221 58.766 59.018 -0.052 0.000 1.749 181 C CB -0.292 27.411 27.740 -0.061 0.000 2.088 181 C HN 0.431 nan 8.230 nan 0.000 0.508 182 D N 0.442 120.810 120.400 -0.052 0.000 2.349 182 D HA 0.091 4.731 4.640 0.000 0.000 0.214 182 D C 1.945 178.227 176.300 -0.031 0.000 1.063 182 D CA 0.269 54.245 54.000 -0.041 0.000 0.847 182 D CB 0.274 41.047 40.800 -0.046 0.000 0.933 182 D HN 0.438 nan 8.370 nan 0.000 0.513 183 R N 0.420 120.902 120.500 -0.031 0.000 1.799 183 R HA 0.138 4.478 4.340 0.000 0.000 0.150 183 R C 1.483 177.774 176.300 -0.016 0.000 1.953 183 R CA 0.453 56.541 56.100 -0.021 0.000 1.598 183 R CB -0.524 29.763 30.300 -0.021 0.000 1.119 183 R HN -0.185 nan 8.270 nan 0.000 0.479 184 N N 0.709 119.400 118.700 -0.016 0.000 2.422 184 N HA 0.012 4.752 4.740 0.000 0.000 0.181 184 N C -0.513 174.988 175.510 -0.015 0.000 1.080 184 N CA 0.250 53.293 53.050 -0.012 0.000 0.893 184 N CB 0.259 38.742 38.487 -0.007 0.000 0.973 184 N HN 0.266 nan 8.380 nan 0.000 0.456 185 R N 0.056 120.543 120.500 -0.021 0.000 3.267 185 R HA -0.177 4.163 4.340 0.000 0.000 0.254 185 R C -0.867 175.419 176.300 -0.024 0.000 0.993 185 R CA 0.437 56.523 56.100 -0.024 0.000 0.670 185 R CB -1.774 28.513 30.300 -0.021 0.000 1.125 185 R HN 0.200 nan 8.270 nan 0.000 0.434 186 A N 1.343 124.147 122.820 -0.025 0.000 2.454 186 A HA 0.244 4.564 4.320 0.000 0.000 0.260 186 A C 0.691 178.254 177.584 -0.035 0.000 1.106 186 A CA 0.606 52.626 52.037 -0.029 0.000 0.780 186 A CB 0.850 19.834 19.000 -0.026 0.000 1.044 186 A HN 0.404 nan 8.150 nan 0.000 0.498 187 T N 2.936 117.467 114.554 -0.038 0.000 2.926 187 T HA 0.449 4.799 4.350 0.000 0.000 0.307 187 T C -0.008 174.665 174.700 -0.043 0.000 1.059 187 T CA 0.286 62.363 62.100 -0.038 0.000 1.122 187 T CB -0.221 68.625 68.868 -0.038 0.000 0.972 187 T HN 0.880 nan 8.240 nan 0.000 0.545 188 M N 4.075 123.654 119.600 -0.036 0.000 2.593 188 M HA 0.708 5.188 4.480 0.000 0.000 0.290 188 M C -2.238 174.040 176.300 -0.036 0.000 1.244 188 M CA -0.951 54.327 55.300 -0.037 0.000 0.857 188 M CB 1.904 34.490 32.600 -0.022 0.000 1.738 188 M HN 0.480 nan 8.290 nan 0.000 0.461 189 L N 1.816 123.012 121.223 -0.044 0.000 2.309 189 L HA 0.768 5.108 4.340 0.000 0.000 0.261 189 L C -1.057 175.775 176.870 -0.062 0.000 1.021 189 L CA -0.694 54.116 54.840 -0.049 0.000 0.823 189 L CB 2.369 44.398 42.059 -0.050 0.000 1.366 189 L HN 0.845 nan 8.230 nan 0.000 0.423 190 K N -0.653 119.709 120.400 -0.064 0.000 2.543 190 K HA 0.371 4.691 4.320 0.000 0.000 0.255 190 K C -1.898 174.659 176.600 -0.071 0.000 0.934 190 K CA -0.758 55.479 56.287 -0.084 0.000 0.810 190 K CB 2.452 34.895 32.500 -0.095 0.000 1.315 190 K HN 0.415 nan 8.250 nan 0.000 0.433 191 D N 3.724 124.077 120.400 -0.078 0.000 2.467 191 D HA 0.078 4.718 4.640 0.000 0.000 0.220 191 D C -0.672 175.585 176.300 -0.071 0.000 1.103 191 D CA 0.193 54.154 54.000 -0.064 0.000 0.886 191 D CB 0.511 41.277 40.800 -0.056 0.000 1.025 191 D HN 0.756 nan 8.370 nan 0.000 0.514 192 E N 3.090 123.253 120.200 -0.062 0.000 2.297 192 E HA -0.296 4.054 4.350 0.000 0.000 0.228 192 E C -0.217 176.335 176.600 -0.080 0.000 1.213 192 E CA 0.357 56.721 56.400 -0.059 0.000 0.712 192 E CB -0.938 28.733 29.700 -0.049 0.000 1.202 192 E HN 0.618 nan 8.360 nan 0.000 0.376 193 N N -1.611 117.028 118.700 -0.102 0.000 2.994 193 N HA -0.138 4.602 4.740 0.000 0.000 0.221 193 N C -0.897 174.463 175.510 -0.249 0.000 0.900 193 N CA 1.570 54.528 53.050 -0.154 0.000 1.008 193 N CB -0.785 37.633 38.487 -0.115 0.000 1.053 193 N HN 0.420 nan 8.380 nan 0.000 0.580 194 D N 0.484 120.765 120.400 -0.197 0.000 2.217 194 D HA 0.384 5.024 4.640 0.000 0.000 0.243 194 D C -0.002 176.186 176.300 -0.185 0.000 1.054 194 D CA -0.386 53.484 54.000 -0.216 0.000 0.838 194 D CB 0.832 41.540 40.800 -0.154 0.000 1.162 194 D HN -0.114 nan 8.370 nan 0.000 0.472 195 K N 0.883 121.158 120.400 -0.208 0.000 2.240 195 K HA 0.832 5.152 4.320 0.000 0.000 0.237 195 K C -0.802 175.745 176.600 -0.089 0.000 1.027 195 K CA -1.039 55.157 56.287 -0.153 0.000 0.937 195 K CB 1.731 34.127 32.500 -0.173 0.000 1.171 195 K HN 0.252 nan 8.250 nan 0.000 0.479 196 V N 0.185 120.059 119.914 -0.067 0.000 2.946 196 V HA 0.387 4.507 4.120 0.000 0.000 0.258 196 V C -1.929 174.130 176.094 -0.059 0.000 1.726 196 V CA -0.755 61.513 62.300 -0.054 0.000 0.940 196 V CB 1.498 33.293 31.823 -0.048 0.000 1.309 196 V HN 0.656 nan 8.190 nan 0.000 0.458 197 I N 4.721 125.248 120.570 -0.071 0.000 2.785 197 I HA 0.952 5.122 4.170 0.000 0.000 0.302 197 I C 0.212 176.256 176.117 -0.122 0.000 1.069 197 I CA -0.431 60.819 61.300 -0.085 0.000 1.045 197 I CB 2.093 40.045 38.000 -0.080 0.000 1.236 197 I HN 0.944 nan 8.210 nan 0.000 0.429 198 A N 5.243 127.994 122.820 -0.116 0.000 2.430 198 A HA 0.923 5.243 4.320 0.000 0.000 0.300 198 A C -0.835 176.671 177.584 -0.130 0.000 1.124 198 A CA -0.537 51.414 52.037 -0.143 0.000 0.766 198 A CB 1.558 20.492 19.000 -0.110 0.000 1.328 198 A HN 0.511 nan 8.150 nan 0.000 0.424 199 I N 0.000 120.482 120.570 -0.147 0.000 2.984 199 I HA 0.000 4.170 4.170 0.000 0.000 0.288 199 I CA 0.000 61.242 61.300 -0.096 0.000 1.566 199 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 199 I HN 0.000 nan 8.210 nan 0.000 0.494