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 3gdj_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSSKDKTNV KTAFGKIGGH AAEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTKAA DHLDDLPSAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTVA AHHPGDFTPS VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.314 62.300 0.024 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 1.421 122.671 121.223 0.045 0.000 2.352 2 L HA 0.817 5.132 4.340 -0.041 0.000 0.269 2 L C 0.877 177.766 176.870 0.031 0.000 1.034 2 L CA -0.087 54.782 54.840 0.048 0.000 0.806 2 L CB 1.809 43.914 42.059 0.077 0.000 1.244 2 L HN 0.871 nan 8.230 nan 0.000 0.447 3 S N -0.572 115.144 115.700 0.027 0.000 2.600 3 S HA 0.299 4.745 4.470 -0.041 0.000 0.265 3 S C -0.012 174.596 174.600 0.013 0.000 1.325 3 S CA -0.711 57.498 58.200 0.016 0.000 1.002 3 S CB 0.808 64.016 63.200 0.013 0.000 0.921 3 S HN 0.579 nan 8.310 nan 0.000 0.554 4 S N 0.886 116.590 115.700 0.007 0.000 2.565 4 S HA 0.369 4.815 4.470 -0.041 0.000 0.274 4 S C 0.563 175.164 174.600 0.001 0.000 1.309 4 S CA -0.530 57.671 58.200 0.002 0.000 1.043 4 S CB 0.519 63.719 63.200 -0.001 0.000 0.939 4 S HN 0.741 nan 8.310 nan 0.000 0.504 5 K N 0.672 121.072 120.400 -0.001 0.000 3.399 5 K HA -0.177 4.119 4.320 -0.041 0.000 0.298 5 K C -0.231 176.369 176.600 0.000 0.000 1.326 5 K CA 1.232 57.518 56.287 -0.002 0.000 0.874 5 K CB -1.057 31.441 32.500 -0.003 0.000 1.403 5 K HN 0.747 nan 8.250 nan 0.000 0.492 6 D N -1.652 118.751 120.400 0.005 0.000 1.927 6 D HA 0.152 4.767 4.640 -0.041 0.000 0.390 6 D C 1.074 177.385 176.300 0.018 0.000 1.045 6 D CA 0.035 54.043 54.000 0.015 0.000 0.947 6 D CB 0.246 41.059 40.800 0.022 0.000 1.818 6 D HN 0.156 nan 8.370 nan 0.000 0.543 7 K N -0.014 120.394 120.400 0.013 0.000 2.147 7 K HA -0.057 4.238 4.320 -0.041 0.000 0.205 7 K C 1.316 177.907 176.600 -0.015 0.000 1.049 7 K CA 1.688 57.977 56.287 0.004 0.000 0.936 7 K CB 0.134 32.635 32.500 0.002 0.000 0.722 7 K HN 0.122 nan 8.250 nan 0.000 0.446 8 T N 0.830 115.378 114.554 -0.011 0.000 2.770 8 T HA -0.052 4.274 4.350 -0.041 0.000 0.263 8 T C 1.485 176.177 174.700 -0.013 0.000 1.039 8 T CA 0.953 63.044 62.100 -0.015 0.000 1.142 8 T CB -0.250 68.611 68.868 -0.011 0.000 0.868 8 T HN 0.206 nan 8.240 nan 0.000 0.435 9 N N 1.148 119.843 118.700 -0.007 0.000 2.205 9 N HA -0.068 4.647 4.740 -0.041 0.000 0.186 9 N C 1.952 177.463 175.510 0.001 0.000 1.015 9 N CA 0.664 53.712 53.050 -0.004 0.000 0.862 9 N CB -0.578 37.907 38.487 -0.004 0.000 0.986 9 N HN 0.206 nan 8.380 nan 0.000 0.429 10 V N 1.446 121.354 119.914 -0.011 0.000 2.237 10 V HA -0.226 3.869 4.120 -0.041 0.000 0.245 10 V C 2.195 178.287 176.094 -0.004 0.000 1.046 10 V CA 1.639 63.912 62.300 -0.046 0.000 1.007 10 V CB -0.373 31.346 31.823 -0.173 0.000 0.638 10 V HN 0.264 nan 8.190 nan 0.000 0.445 11 K N 0.280 120.650 120.400 -0.050 0.000 2.057 11 K HA -0.168 4.127 4.320 -0.041 0.000 0.207 11 K C 2.270 178.881 176.600 0.019 0.000 1.049 11 K CA 1.950 58.215 56.287 -0.037 0.000 0.931 11 K CB -0.552 31.913 32.500 -0.059 0.000 0.714 11 K HN 0.768 nan 8.250 nan 0.000 0.440 12 T N -0.527 114.031 114.554 0.007 0.000 2.674 12 T HA -0.143 4.182 4.350 -0.041 0.000 0.265 12 T C 2.166 176.869 174.700 0.006 0.000 1.039 12 T CA 1.209 63.310 62.100 0.003 0.000 1.150 12 T CB -0.577 68.287 68.868 -0.007 0.000 0.864 12 T HN 0.161 nan 8.240 nan 0.000 0.427 13 A N 0.931 123.756 122.820 0.008 0.000 1.917 13 A HA 0.027 4.323 4.320 -0.041 0.000 0.219 13 A C 2.077 179.604 177.584 -0.095 0.000 1.182 13 A CA 1.595 53.606 52.037 -0.044 0.000 0.633 13 A CB -1.281 17.703 19.000 -0.028 0.000 0.819 13 A HN 0.529 nan 8.150 nan 0.000 0.448 14 F N 0.017 119.906 119.950 -0.102 0.000 2.407 14 F HA 0.062 4.565 4.527 -0.041 0.000 0.299 14 F C 2.446 178.200 175.800 -0.076 0.000 1.097 14 F CA 0.900 58.848 58.000 -0.086 0.000 1.422 14 F CB -0.317 38.610 39.000 -0.121 0.000 1.067 14 F HN 0.292 nan 8.300 nan 0.000 0.539 15 G N -0.407 108.433 108.800 0.067 0.000 2.411 15 G HA2 -0.142 3.793 3.960 -0.041 0.000 0.213 15 G HA3 -0.142 3.793 3.960 -0.041 0.000 0.213 15 G C 1.671 176.548 174.900 -0.039 0.000 1.166 15 G CA 0.141 45.246 45.100 0.007 0.000 0.802 15 G HN 0.227 nan 8.290 nan 0.000 0.533 16 K N -0.126 120.233 120.400 -0.068 0.000 2.211 16 K HA 0.127 4.423 4.320 -0.041 0.000 0.203 16 K C 2.227 178.702 176.600 -0.209 0.000 1.050 16 K CA 0.455 56.671 56.287 -0.119 0.000 0.945 16 K CB -0.067 32.348 32.500 -0.141 0.000 0.732 16 K HN 0.314 nan 8.250 nan 0.000 0.451 17 I N 0.383 120.833 120.570 -0.200 0.000 2.277 17 I HA -0.139 4.007 4.170 -0.041 0.000 0.243 17 I C 1.508 177.595 176.117 -0.050 0.000 1.094 17 I CA 1.036 62.293 61.300 -0.072 0.000 1.393 17 I CB -0.473 37.444 38.000 -0.139 0.000 1.078 17 I HN 0.377 nan 8.210 nan 0.000 0.417 18 G N 0.380 109.125 108.800 -0.092 0.000 2.528 18 G HA2 -0.287 3.648 3.960 -0.041 0.000 0.262 18 G HA3 -0.287 3.648 3.960 -0.041 0.000 0.262 18 G C 0.700 175.502 174.900 -0.163 0.000 1.200 18 G CA -0.129 44.888 45.100 -0.139 0.000 0.951 18 G HN 0.533 nan 8.290 nan 0.000 0.566 19 G N -1.050 107.593 108.800 -0.263 0.000 3.379 19 G HA2 0.428 4.363 3.960 -0.041 0.000 0.253 19 G HA3 0.428 4.363 3.960 -0.041 0.000 0.253 19 G C 0.732 175.472 174.900 -0.266 0.000 1.262 19 G CA 0.978 45.953 45.100 -0.208 0.000 0.959 19 G HN 0.836 nan 8.290 nan 0.000 0.524 20 H N -0.395 118.489 119.070 -0.310 0.000 2.539 20 H HA 0.242 4.773 4.556 -0.042 0.000 0.267 20 H C 2.526 177.410 175.328 -0.740 0.000 0.982 20 H CA 0.124 55.794 56.048 -0.630 0.000 1.146 20 H CB 0.726 29.895 29.762 -0.987 0.000 1.382 20 H HN 0.422 nan 8.280 nan 0.000 0.577 21 A N 1.086 123.754 122.820 -0.254 0.000 1.933 21 A HA -0.170 4.125 4.320 -0.041 0.000 0.218 21 A C 2.490 180.046 177.584 -0.047 0.000 1.175 21 A CA 1.424 53.408 52.037 -0.089 0.000 0.628 21 A CB -0.701 18.342 19.000 0.072 0.000 0.814 21 A HN 0.481 nan 8.150 nan 0.000 0.444 22 A N -0.089 122.691 122.820 -0.067 0.000 1.969 22 A HA -0.135 4.161 4.320 -0.041 0.000 0.218 22 A C 1.905 179.461 177.584 -0.046 0.000 1.169 22 A CA 1.528 53.541 52.037 -0.040 0.000 0.635 22 A CB -0.400 18.577 19.000 -0.037 0.000 0.810 22 A HN 0.669 nan 8.150 nan 0.000 0.445 23 E N -1.233 118.905 120.200 -0.104 0.000 2.112 23 E HA -0.103 4.222 4.350 -0.041 0.000 0.190 23 E C 1.728 178.361 176.600 0.055 0.000 0.979 23 E CA 1.001 57.359 56.400 -0.070 0.000 0.814 23 E CB -0.321 29.292 29.700 -0.146 0.000 0.762 23 E HN 0.866 nan 8.360 nan 0.000 0.460 24 Y N 0.894 121.138 120.300 -0.094 0.000 2.314 24 Y HA -0.074 4.450 4.550 -0.043 0.000 0.293 24 Y C 2.663 178.531 175.900 -0.053 0.000 1.129 24 Y CA 0.038 58.079 58.100 -0.098 0.000 1.201 24 Y CB -0.165 38.232 38.460 -0.105 0.000 0.999 24 Y HN 0.133 nan 8.280 nan 0.000 0.541 25 G N 0.536 109.405 108.800 0.116 0.000 2.459 25 G HA2 -0.310 3.626 3.960 -0.041 0.000 0.217 25 G HA3 -0.310 3.626 3.960 -0.041 0.000 0.217 25 G C 1.861 176.769 174.900 0.015 0.000 1.183 25 G CA 1.121 46.254 45.100 0.055 0.000 0.776 25 G HN 0.434 nan 8.290 nan 0.000 0.552 26 A N 0.457 123.282 122.820 0.009 0.000 1.898 26 A HA 0.001 4.296 4.320 -0.041 0.000 0.216 26 A C 2.174 179.743 177.584 -0.025 0.000 1.181 26 A CA 2.015 54.044 52.037 -0.013 0.000 0.620 26 A CB -0.476 18.510 19.000 -0.023 0.000 0.819 26 A HN 0.507 nan 8.150 nan 0.000 0.442 27 E N -0.011 120.196 120.200 0.012 0.000 2.077 27 E HA -0.148 4.177 4.350 -0.041 0.000 0.193 27 E C 2.133 178.711 176.600 -0.036 0.000 0.989 27 E CA 1.102 57.514 56.400 0.020 0.000 0.800 27 E CB -0.264 29.483 29.700 0.079 0.000 0.746 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 A N 1.264 124.056 122.820 -0.046 0.000 1.902 28 A HA -0.159 4.136 4.320 -0.041 0.000 0.217 28 A C 2.234 179.712 177.584 -0.176 0.000 1.181 28 A CA 1.207 53.193 52.037 -0.085 0.000 0.623 28 A CB -0.710 18.261 19.000 -0.048 0.000 0.818 28 A HN 0.313 nan 8.150 nan 0.000 0.443 29 L N -0.839 120.238 121.223 -0.243 0.000 1.990 29 L HA -0.268 4.047 4.340 -0.041 0.000 0.213 29 L C 2.751 179.123 176.870 -0.830 0.000 1.072 29 L CA 2.177 56.666 54.840 -0.587 0.000 0.755 29 L CB -0.696 41.102 42.059 -0.434 0.000 0.889 29 L HN 0.587 nan 8.230 nan 0.000 0.432 30 E N 0.313 120.309 120.200 -0.341 0.000 2.085 30 E HA -0.241 4.085 4.350 -0.041 0.000 0.194 30 E C 2.360 178.918 176.600 -0.070 0.000 0.994 30 E CA 1.172 57.516 56.400 -0.093 0.000 0.801 30 E CB 0.084 29.818 29.700 0.057 0.000 0.743 30 E HN 0.366 nan 8.360 nan 0.000 0.453 31 R N 0.006 120.454 120.500 -0.086 0.000 2.091 31 R HA -0.157 4.159 4.340 -0.041 0.000 0.238 31 R C 2.540 178.839 176.300 -0.002 0.000 1.136 31 R CA 1.774 57.845 56.100 -0.047 0.000 0.959 31 R CB -0.348 29.917 30.300 -0.059 0.000 0.856 31 R HN 0.338 nan 8.270 nan 0.000 0.437 32 M N 0.027 119.596 119.600 -0.051 0.000 2.099 32 M HA -0.154 4.301 4.480 -0.041 0.000 0.262 32 M C 1.407 177.819 176.300 0.187 0.000 1.067 32 M CA 1.762 57.127 55.300 0.109 0.000 1.124 32 M CB -0.014 32.536 32.600 -0.083 0.000 1.353 32 M HN 0.022 nan 8.290 nan 0.000 0.410 33 F N 0.686 120.711 119.950 0.125 0.000 2.171 33 F HA -0.153 4.349 4.527 -0.041 0.000 0.300 33 F C 2.130 177.973 175.800 0.071 0.000 1.090 33 F CA 1.153 59.215 58.000 0.103 0.000 1.293 33 F CB -1.220 37.812 39.000 0.053 0.000 1.013 33 F HN 0.154 nan 8.300 nan 0.000 0.486 34 L N -0.935 120.407 121.223 0.199 0.000 2.095 34 L HA 0.014 4.329 4.340 -0.041 0.000 0.204 34 L C 2.688 179.536 176.870 -0.038 0.000 1.080 34 L CA 1.252 56.139 54.840 0.077 0.000 0.759 34 L CB -1.218 40.867 42.059 0.043 0.000 0.914 34 L HN 0.209 nan 8.230 nan 0.000 0.439 35 G N -0.437 108.281 108.800 -0.137 0.000 2.464 35 G HA2 -0.115 3.821 3.960 -0.041 0.000 0.217 35 G HA3 -0.115 3.821 3.960 -0.041 0.000 0.217 35 G C 0.317 174.706 174.900 -0.851 0.000 1.138 35 G CA 0.161 44.937 45.100 -0.541 0.000 0.793 35 G HN 0.252 nan 8.290 nan 0.000 0.539 36 F N -0.150 119.862 119.950 0.103 0.000 2.769 36 F HA 0.375 4.881 4.527 -0.035 0.000 0.358 36 F C -2.006 173.882 175.800 0.147 0.000 1.285 36 F CA -2.224 55.842 58.000 0.110 0.000 1.199 36 F CB 2.125 41.188 39.000 0.105 0.000 1.558 36 F HN -0.126 nan 8.300 nan 0.000 0.583 37 P HA -0.179 nan 4.420 nan 0.000 0.221 37 P C 1.845 179.260 177.300 0.192 0.000 1.145 37 P CA 1.746 64.954 63.100 0.180 0.000 0.795 37 P CB -0.073 31.689 31.700 0.103 0.000 0.775 38 T N -3.303 111.374 114.554 0.205 0.000 2.803 38 T HA -0.213 4.113 4.350 -0.041 0.000 0.269 38 T C 1.752 176.610 174.700 0.262 0.000 1.052 38 T CA 2.146 64.360 62.100 0.189 0.000 1.136 38 T CB -1.928 67.047 68.868 0.178 0.000 0.864 38 T HN 0.249 nan 8.240 nan 0.000 0.467 39 T N -0.234 114.530 114.554 0.350 0.000 3.007 39 T HA 0.055 4.381 4.350 -0.041 0.000 0.270 39 T C 1.788 176.820 174.700 0.552 0.000 1.107 39 T CA 0.805 63.188 62.100 0.472 0.000 1.118 39 T CB -0.461 68.678 68.868 0.451 0.000 0.889 39 T HN 0.482 nan 8.240 nan 0.000 0.506 40 K N 1.294 121.898 120.400 0.340 0.000 2.211 40 K HA -0.029 4.266 4.320 -0.041 0.000 0.203 40 K C 2.591 179.244 176.600 0.088 0.000 1.050 40 K CA 1.512 57.849 56.287 0.083 0.000 0.945 40 K CB -0.352 32.135 32.500 -0.022 0.000 0.732 40 K HN 0.651 nan 8.250 nan 0.000 0.451 41 T N -1.882 112.722 114.554 0.083 0.000 3.051 41 T HA -0.130 4.195 4.350 -0.041 0.000 0.269 41 T C 1.429 176.025 174.700 -0.172 0.000 1.127 41 T CA 0.808 62.868 62.100 -0.066 0.000 1.107 41 T CB -0.300 68.482 68.868 -0.143 0.000 0.898 41 T HN 0.181 nan 8.240 nan 0.000 0.517 42 Y N 0.133 120.382 120.300 -0.084 0.000 2.544 42 Y HA 0.376 4.904 4.550 -0.038 0.000 0.286 42 Y C 0.453 175.963 175.900 -0.650 0.000 1.141 42 Y CA -0.371 57.524 58.100 -0.342 0.000 1.299 42 Y CB 0.126 38.325 38.460 -0.434 0.000 1.030 42 Y HN 0.267 nan 8.280 nan 0.000 0.543 43 F N -0.026 119.868 119.950 -0.092 0.000 2.679 43 F HA 0.338 4.839 4.527 -0.043 0.000 0.354 43 F C -1.909 173.700 175.800 -0.319 0.000 1.423 43 F CA -2.069 55.680 58.000 -0.418 0.000 1.141 43 F CB 0.595 39.290 39.000 -0.508 0.000 1.168 43 F HN -0.121 nan 8.300 nan 0.000 0.530 44 P HA -0.147 nan 4.420 nan 0.000 0.233 44 P C 1.201 178.551 177.300 0.083 0.000 1.167 44 P CA 1.416 64.536 63.100 0.034 0.000 0.770 44 P CB -0.147 31.570 31.700 0.029 0.000 0.837 45 H N -2.798 116.254 119.070 -0.030 0.000 2.544 45 H HA 0.142 4.673 4.556 -0.042 0.000 0.269 45 H C 0.189 175.690 175.328 0.289 0.000 0.970 45 H CA -0.185 55.894 56.048 0.052 0.000 1.219 45 H CB -0.652 29.094 29.762 -0.026 0.000 1.421 45 H HN -0.004 nan 8.280 nan 0.000 0.555 46 F N 2.513 122.292 119.950 -0.284 0.000 2.399 46 F HA 0.212 4.715 4.527 -0.041 0.000 0.334 46 F C 0.450 176.175 175.800 -0.124 0.000 1.097 46 F CA -1.985 55.902 58.000 -0.188 0.000 1.076 46 F CB 1.235 40.094 39.000 -0.236 0.000 1.162 46 F HN 0.006 nan 8.300 nan 0.000 0.495 47 D N 3.101 123.546 120.400 0.075 0.000 2.371 47 D HA 0.145 4.760 4.640 -0.041 0.000 0.256 47 D C 0.496 176.792 176.300 -0.006 0.000 1.193 47 D CA 0.240 54.249 54.000 0.014 0.000 0.881 47 D CB 0.650 41.447 40.800 -0.004 0.000 1.143 47 D HN 0.487 nan 8.370 nan 0.000 0.473 48 L N 2.576 123.783 121.223 -0.028 0.000 2.640 48 L HA 0.091 4.406 4.340 -0.041 0.000 0.230 48 L C 1.116 178.019 176.870 0.055 0.000 1.123 48 L CA -0.259 54.560 54.840 -0.035 0.000 0.900 48 L CB -0.385 41.527 42.059 -0.245 0.000 1.146 48 L HN 0.353 nan 8.230 nan 0.000 0.484 49 S N -0.943 114.781 115.700 0.040 0.000 2.576 49 S HA -0.051 4.394 4.470 -0.041 0.000 0.272 49 S C 0.335 174.988 174.600 0.089 0.000 1.352 49 S CA -0.416 57.826 58.200 0.070 0.000 1.021 49 S CB 0.350 63.581 63.200 0.052 0.000 0.887 49 S HN 0.293 nan 8.310 nan 0.000 0.542 50 H N 1.268 120.358 119.070 0.034 0.000 3.070 50 H HA 0.166 4.697 4.556 -0.041 0.000 0.313 50 H C 1.595 176.932 175.328 0.016 0.000 0.997 50 H CA 1.671 57.736 56.048 0.028 0.000 1.438 50 H CB -0.280 29.493 29.762 0.018 0.000 1.455 50 H HN 1.268 nan 8.280 nan 0.000 0.575 51 G N 3.951 112.438 108.800 -0.522 0.000 2.148 51 G HA2 -0.335 3.601 3.960 -0.041 0.000 0.254 51 G HA3 -0.335 3.601 3.960 -0.041 0.000 0.254 51 G C 0.440 175.250 174.900 -0.150 0.000 0.981 51 G CA 0.647 45.525 45.100 -0.371 0.000 0.670 51 G HN 0.990 nan 8.290 nan 0.000 0.528 52 S N -0.243 115.396 115.700 -0.101 0.000 2.563 52 S HA 0.587 5.033 4.470 -0.041 0.000 0.284 52 S C 1.880 176.424 174.600 -0.094 0.000 1.331 52 S CA 0.585 58.742 58.200 -0.072 0.000 1.047 52 S CB 1.581 64.749 63.200 -0.054 0.000 0.859 52 S HN 1.797 nan 8.310 nan 0.000 0.514 53 A N 2.463 125.230 122.820 -0.088 0.000 1.948 53 A HA -0.176 4.119 4.320 -0.041 0.000 0.220 53 A C 2.343 179.836 177.584 -0.152 0.000 1.177 53 A CA 1.973 53.951 52.037 -0.098 0.000 0.636 53 A CB -1.027 17.925 19.000 -0.080 0.000 0.815 53 A HN 0.948 nan 8.150 nan 0.000 0.449 54 Q N -0.905 118.760 119.800 -0.225 0.000 2.083 54 Q HA -0.052 4.263 4.340 -0.041 0.000 0.198 54 Q C 2.124 177.906 176.000 -0.363 0.000 0.969 54 Q CA 1.419 56.949 55.803 -0.455 0.000 0.838 54 Q CB -0.204 28.118 28.738 -0.694 0.000 0.900 54 Q HN 0.485 nan 8.270 nan 0.000 0.436 55 V N 1.287 121.098 119.914 -0.171 0.000 2.427 55 V HA -0.248 3.847 4.120 -0.041 0.000 0.248 55 V C 2.049 178.128 176.094 -0.024 0.000 1.051 55 V CA 1.599 63.883 62.300 -0.027 0.000 1.048 55 V CB -0.408 31.435 31.823 0.034 0.000 0.666 55 V HN 0.289 nan 8.190 nan 0.000 0.456 56 K N 0.325 120.684 120.400 -0.068 0.000 2.026 56 K HA -0.166 4.129 4.320 -0.041 0.000 0.208 56 K C 2.338 178.917 176.600 -0.035 0.000 1.048 56 K CA 1.633 57.886 56.287 -0.056 0.000 0.929 56 K CB -0.457 32.001 32.500 -0.070 0.000 0.713 56 K HN 0.471 nan 8.250 nan 0.000 0.439 57 A N 0.886 123.676 122.820 -0.050 0.000 1.877 57 A HA -0.219 4.077 4.320 -0.041 0.000 0.216 57 A C 1.983 179.591 177.584 0.041 0.000 1.186 57 A CA 1.833 53.856 52.037 -0.022 0.000 0.620 57 A CB -0.774 18.194 19.000 -0.054 0.000 0.822 57 A HN 0.379 nan 8.150 nan 0.000 0.443 58 H N -0.431 118.624 119.070 -0.024 0.000 2.389 58 H HA 0.017 4.548 4.556 -0.042 0.000 0.299 58 H C 2.156 177.543 175.328 0.099 0.000 1.081 58 H CA 1.611 57.728 56.048 0.114 0.000 1.345 58 H CB -0.486 29.443 29.762 0.278 0.000 1.393 58 H HN 0.360 nan 8.280 nan 0.000 0.520 59 G N 0.408 109.230 108.800 0.037 0.000 2.450 59 G HA2 -0.331 3.604 3.960 -0.041 0.000 0.220 59 G HA3 -0.331 3.604 3.960 -0.041 0.000 0.220 59 G C 1.686 176.569 174.900 -0.029 0.000 1.130 59 G CA 0.880 45.972 45.100 -0.012 0.000 0.760 59 G HN 0.447 nan 8.290 nan 0.000 0.557 60 K N 0.537 120.923 120.400 -0.023 0.000 2.097 60 K HA -0.018 4.277 4.320 -0.041 0.000 0.205 60 K C 2.414 179.005 176.600 -0.016 0.000 1.050 60 K CA 1.050 57.328 56.287 -0.015 0.000 0.938 60 K CB -0.162 32.332 32.500 -0.009 0.000 0.718 60 K HN 0.204 nan 8.250 nan 0.000 0.442 61 K N 0.256 120.629 120.400 -0.045 0.000 2.097 61 K HA -0.087 4.208 4.320 -0.041 0.000 0.206 61 K C 1.987 178.555 176.600 -0.052 0.000 1.049 61 K CA 1.311 57.570 56.287 -0.046 0.000 0.933 61 K CB 0.052 32.520 32.500 -0.052 0.000 0.717 61 K HN 0.002 nan 8.250 nan 0.000 0.442 62 V N 0.593 120.442 119.914 -0.109 0.000 2.379 62 V HA -0.130 3.965 4.120 -0.041 0.000 0.245 62 V C 2.362 178.492 176.094 0.059 0.000 1.044 62 V CA 2.102 64.387 62.300 -0.025 0.000 1.036 62 V CB -0.790 31.011 31.823 -0.037 0.000 0.664 62 V HN 0.464 nan 8.190 nan 0.000 0.453 63 G N -0.198 108.636 108.800 0.056 0.000 2.418 63 G HA2 -0.238 3.697 3.960 -0.041 0.000 0.217 63 G HA3 -0.238 3.697 3.960 -0.041 0.000 0.217 63 G C 1.231 176.208 174.900 0.129 0.000 1.158 63 G CA 1.016 46.181 45.100 0.108 0.000 0.771 63 G HN 0.486 nan 8.290 nan 0.000 0.545 64 D N 1.047 121.493 120.400 0.076 0.000 2.117 64 D HA -0.025 4.590 4.640 -0.041 0.000 0.197 64 D C 2.846 179.194 176.300 0.079 0.000 0.987 64 D CA 1.206 55.249 54.000 0.071 0.000 0.829 64 D CB -0.545 40.281 40.800 0.043 0.000 0.961 64 D HN 0.284 nan 8.370 nan 0.000 0.460 65 A N 0.861 123.726 122.820 0.076 0.000 1.883 65 A HA -0.168 4.127 4.320 -0.041 0.000 0.217 65 A C 2.401 180.044 177.584 0.098 0.000 1.186 65 A CA 1.146 53.226 52.037 0.071 0.000 0.624 65 A CB -0.909 18.131 19.000 0.067 0.000 0.822 65 A HN 0.231 nan 8.150 nan 0.000 0.444 66 L N -0.815 120.509 121.223 0.169 0.000 2.083 66 L HA -0.158 4.158 4.340 -0.041 0.000 0.209 66 L C 2.766 179.706 176.870 0.118 0.000 1.083 66 L CA 1.664 56.677 54.840 0.288 0.000 0.752 66 L CB -0.851 41.510 42.059 0.504 0.000 0.899 66 L HN 0.370 nan 8.230 nan 0.000 0.433 67 T N -0.612 114.011 114.554 0.115 0.000 2.737 67 T HA -0.235 4.090 4.350 -0.041 0.000 0.265 67 T C 1.915 176.571 174.700 -0.074 0.000 1.038 67 T CA 1.536 63.622 62.100 -0.023 0.000 1.144 67 T CB -0.090 68.844 68.868 0.109 0.000 0.866 67 T HN 0.238 nan 8.240 nan 0.000 0.434 68 K N 1.188 121.603 120.400 0.025 0.000 2.097 68 K HA 0.013 4.308 4.320 -0.041 0.000 0.206 68 K C 2.404 179.080 176.600 0.125 0.000 1.049 68 K CA 1.170 57.507 56.287 0.084 0.000 0.933 68 K CB -0.323 32.215 32.500 0.062 0.000 0.717 68 K HN 0.262 nan 8.250 nan 0.000 0.442 69 A N 0.847 123.715 122.820 0.080 0.000 1.933 69 A HA -0.060 4.236 4.320 -0.041 0.000 0.218 69 A C 2.298 179.978 177.584 0.160 0.000 1.175 69 A CA 1.690 53.814 52.037 0.145 0.000 0.628 69 A CB -0.751 18.348 19.000 0.165 0.000 0.814 69 A HN 0.478 nan 8.150 nan 0.000 0.444 70 A N 0.680 123.419 122.820 -0.135 0.000 2.015 70 A HA -0.085 4.210 4.320 -0.041 0.000 0.219 70 A C 1.423 178.866 177.584 -0.235 0.000 1.163 70 A CA 1.682 53.439 52.037 -0.467 0.000 0.646 70 A CB -0.375 17.911 19.000 -1.191 0.000 0.806 70 A HN 0.622 nan 8.150 nan 0.000 0.448 71 D N -2.368 117.950 120.400 -0.137 0.000 2.525 71 D HA 0.047 4.663 4.640 -0.041 0.000 0.229 71 D C 0.157 176.317 176.300 -0.234 0.000 1.202 71 D CA -0.072 53.837 54.000 -0.151 0.000 0.828 71 D CB -0.617 40.091 40.800 -0.153 0.000 1.008 71 D HN 0.484 nan 8.370 nan 0.000 0.493 72 H N 0.672 119.722 119.070 -0.034 0.000 2.924 72 H HA 0.215 4.745 4.556 -0.043 0.000 0.229 72 H C 1.253 176.586 175.328 0.009 0.000 1.345 72 H CA -0.164 55.877 56.048 -0.011 0.000 1.044 72 H CB 0.635 30.392 29.762 -0.008 0.000 2.221 72 H HN 0.098 nan 8.280 nan 0.000 0.574 73 L N -0.446 120.823 121.223 0.077 0.000 2.275 73 L HA -0.095 4.220 4.340 -0.041 0.000 0.215 73 L C 1.495 178.402 176.870 0.062 0.000 1.119 73 L CA 1.116 56.007 54.840 0.085 0.000 0.790 73 L CB 0.053 42.145 42.059 0.056 0.000 0.919 73 L HN 0.195 nan 8.230 nan 0.000 0.443 74 D N -0.273 120.154 120.400 0.045 0.000 2.323 74 D HA -0.046 4.570 4.640 -0.041 0.000 0.209 74 D C 0.263 176.589 176.300 0.043 0.000 0.973 74 D CA 0.867 54.887 54.000 0.033 0.000 0.874 74 D CB 0.391 41.201 40.800 0.016 0.000 0.930 74 D HN 0.380 nan 8.370 nan 0.000 0.521 75 D N 0.386 120.830 120.400 0.073 0.000 2.952 75 D HA 0.125 4.740 4.640 -0.041 0.000 0.373 75 D C 1.730 178.059 176.300 0.048 0.000 1.360 75 D CA -0.054 53.986 54.000 0.067 0.000 0.788 75 D CB 0.690 41.550 40.800 0.100 0.000 1.192 75 D HN 0.084 nan 8.370 nan 0.000 0.462 76 L N 0.488 121.729 121.223 0.030 0.000 2.042 76 L HA -0.106 4.210 4.340 -0.041 0.000 0.210 76 L C -0.516 176.324 176.870 -0.050 0.000 1.076 76 L CA 1.571 56.405 54.840 -0.011 0.000 0.749 76 L CB -1.500 40.545 42.059 -0.024 0.000 0.893 76 L HN 0.040 nan 8.230 nan 0.000 0.432 77 P HA -0.158 nan 4.420 nan 0.000 0.215 77 P C 1.717 178.986 177.300 -0.052 0.000 1.153 77 P CA 1.830 64.898 63.100 -0.053 0.000 0.853 77 P CB -0.022 31.655 31.700 -0.038 0.000 0.788 78 S N -0.467 115.208 115.700 -0.042 0.000 2.387 78 S HA -0.005 4.440 4.470 -0.041 0.000 0.226 78 S C 2.151 176.695 174.600 -0.093 0.000 1.026 78 S CA 0.961 59.132 58.200 -0.049 0.000 0.972 78 S CB -1.384 61.801 63.200 -0.025 0.000 0.814 78 S HN 0.112 nan 8.310 nan 0.000 0.477 79 A N 1.773 124.510 122.820 -0.138 0.000 1.898 79 A HA 0.222 4.518 4.320 -0.041 0.000 0.216 79 A C 1.838 179.324 177.584 -0.163 0.000 1.181 79 A CA 0.954 52.834 52.037 -0.261 0.000 0.620 79 A CB -0.596 18.168 19.000 -0.393 0.000 0.819 79 A HN 0.508 nan 8.150 nan 0.000 0.442 80 L N 0.757 121.913 121.223 -0.112 0.000 2.928 80 L HA 0.087 4.402 4.340 -0.041 0.000 0.246 80 L C 2.036 178.863 176.870 -0.072 0.000 1.239 80 L CA 0.399 55.188 54.840 -0.086 0.000 1.035 80 L CB 0.036 42.035 42.059 -0.100 0.000 1.360 80 L HN 0.494 nan 8.230 nan 0.000 0.529 81 S N 0.649 116.311 115.700 -0.064 0.000 2.353 81 S HA -0.239 4.206 4.470 -0.041 0.000 0.222 81 S C 2.122 176.706 174.600 -0.027 0.000 1.035 81 S CA 1.154 59.325 58.200 -0.047 0.000 1.025 81 S CB -0.250 62.927 63.200 -0.038 0.000 0.902 81 S HN 0.408 nan 8.310 nan 0.000 0.440 82 A N 1.335 124.148 122.820 -0.013 0.000 2.014 82 A HA 0.311 4.606 4.320 -0.041 0.000 0.218 82 A C 2.326 179.932 177.584 0.036 0.000 1.163 82 A CA 0.915 52.960 52.037 0.013 0.000 0.652 82 A CB -0.659 18.350 19.000 0.015 0.000 0.808 82 A HN 0.535 nan 8.150 nan 0.000 0.449 83 L N 0.253 121.503 121.223 0.046 0.000 2.109 83 L HA -0.140 4.175 4.340 -0.041 0.000 0.207 83 L C 3.056 180.026 176.870 0.167 0.000 1.086 83 L CA 1.482 56.405 54.840 0.138 0.000 0.760 83 L CB -0.472 41.658 42.059 0.118 0.000 0.910 83 L HN 0.623 nan 8.230 nan 0.000 0.437 84 S N -0.811 114.883 115.700 -0.010 0.000 2.370 84 S HA -0.224 4.221 4.470 -0.041 0.000 0.226 84 S C 1.569 176.075 174.600 -0.158 0.000 1.033 84 S CA 1.401 59.529 58.200 -0.120 0.000 1.011 84 S CB -0.451 62.643 63.200 -0.176 0.000 0.852 84 S HN 0.353 nan 8.310 nan 0.000 0.457 85 D N 1.528 121.870 120.400 -0.096 0.000 2.104 85 D HA -0.048 4.568 4.640 -0.041 0.000 0.194 85 D C 1.911 178.176 176.300 -0.058 0.000 0.994 85 D CA 1.130 55.081 54.000 -0.082 0.000 0.830 85 D CB -0.579 40.272 40.800 0.085 0.000 0.959 85 D HN 0.376 nan 8.370 nan 0.000 0.452 86 L N 0.388 121.622 121.223 0.019 0.000 2.017 86 L HA -0.176 4.139 4.340 -0.041 0.000 0.208 86 L C 2.027 178.869 176.870 -0.047 0.000 1.073 86 L CA 1.943 56.779 54.840 -0.006 0.000 0.745 86 L CB -0.594 41.450 42.059 -0.025 0.000 0.894 86 L HN 0.058 nan 8.230 nan 0.000 0.432 87 H N -0.983 118.082 119.070 -0.009 0.000 2.423 87 H HA 0.083 4.618 4.556 -0.035 0.000 0.297 87 H C 1.957 177.293 175.328 0.014 0.000 1.075 87 H CA 1.258 57.344 56.048 0.065 0.000 1.342 87 H CB -0.183 29.717 29.762 0.229 0.000 1.395 87 H HN 0.522 nan 8.280 nan 0.000 0.530 88 A N 0.202 122.943 122.820 -0.132 0.000 1.864 88 A HA -0.058 4.237 4.320 -0.041 0.000 0.213 88 A C 1.749 179.250 177.584 -0.139 0.000 1.266 88 A CA 0.749 52.524 52.037 -0.436 0.000 0.612 88 A CB -0.372 17.936 19.000 -1.153 0.000 0.940 88 A HN 0.363 nan 8.150 nan 0.000 0.463 89 H N -0.163 118.873 119.070 -0.055 0.000 2.353 89 H HA -0.063 4.470 4.556 -0.038 0.000 0.300 89 H C 1.941 177.280 175.328 0.019 0.000 1.090 89 H CA 1.885 57.931 56.048 -0.004 0.000 1.327 89 H CB -0.129 29.620 29.762 -0.022 0.000 1.383 89 H HN 0.579 nan 8.280 nan 0.000 0.508 90 K N 0.385 120.851 120.400 0.109 0.000 2.214 90 K HA 0.099 4.395 4.320 -0.041 0.000 0.201 90 K C 1.896 178.514 176.600 0.031 0.000 1.049 90 K CA 0.221 56.540 56.287 0.052 0.000 0.978 90 K CB 0.302 32.812 32.500 0.017 0.000 0.842 90 K HN 0.082 nan 8.250 nan 0.000 0.474 91 L N 0.381 121.624 121.223 0.032 0.000 2.513 91 L HA 0.245 4.560 4.340 -0.041 0.000 0.222 91 L C 0.163 177.139 176.870 0.176 0.000 1.096 91 L CA -0.117 54.752 54.840 0.048 0.000 0.857 91 L CB 0.031 42.068 42.059 -0.037 0.000 1.026 91 L HN 0.122 nan 8.230 nan 0.000 0.469 92 R N 0.553 121.181 120.500 0.214 0.000 3.322 92 R HA -0.138 4.177 4.340 -0.041 0.000 0.253 92 R C -0.526 176.018 176.300 0.407 0.000 0.987 92 R CA -0.077 56.212 56.100 0.315 0.000 0.666 92 R CB -2.012 28.414 30.300 0.209 0.000 1.072 92 R HN 0.082 nan 8.270 nan 0.000 0.447 93 V N 1.422 121.569 119.914 0.388 0.000 2.470 93 V HA -0.008 4.088 4.120 -0.041 0.000 0.276 93 V C 1.063 177.362 176.094 0.342 0.000 1.040 93 V CA -0.195 62.226 62.300 0.202 0.000 1.008 93 V CB 1.141 32.906 31.823 -0.096 0.000 0.990 93 V HN 0.183 nan 8.190 nan 0.000 0.477 94 D N 7.446 127.982 120.400 0.227 0.000 2.531 94 D HA 0.019 4.635 4.640 -0.041 0.000 0.239 94 D C -1.370 175.055 176.300 0.209 0.000 1.144 94 D CA -1.359 52.733 54.000 0.152 0.000 0.869 94 D CB 1.739 42.625 40.800 0.143 0.000 1.160 94 D HN 0.257 nan 8.370 nan 0.000 0.484 95 P HA -0.172 nan 4.420 nan 0.000 0.217 95 P C 1.562 179.026 177.300 0.273 0.000 1.148 95 P CA 0.576 63.877 63.100 0.334 0.000 0.834 95 P CB 0.292 32.071 31.700 0.131 0.000 0.783 96 V N 0.174 120.160 119.914 0.120 0.000 2.343 96 V HA -0.258 3.838 4.120 -0.041 0.000 0.247 96 V C 2.106 178.203 176.094 0.004 0.000 1.051 96 V CA 1.942 64.272 62.300 0.050 0.000 1.036 96 V CB -1.237 30.595 31.823 0.014 0.000 0.654 96 V HN 0.173 nan 8.190 nan 0.000 0.451 97 N N 0.025 118.694 118.700 -0.051 0.000 2.205 97 N HA -0.169 4.547 4.740 -0.041 0.000 0.186 97 N C 1.639 176.998 175.510 -0.253 0.000 1.015 97 N CA 1.516 54.447 53.050 -0.199 0.000 0.862 97 N CB -0.459 37.847 38.487 -0.302 0.000 0.986 97 N HN 0.506 nan 8.380 nan 0.000 0.429 98 F N 1.880 121.794 119.950 -0.060 0.000 2.216 98 F HA -0.046 4.476 4.527 -0.009 0.000 0.300 98 F C 2.154 177.919 175.800 -0.058 0.000 1.085 98 F CA 0.837 58.801 58.000 -0.060 0.000 1.326 98 F CB -0.096 38.865 39.000 -0.065 0.000 1.027 98 F HN -0.041 nan 8.300 nan 0.000 0.497 99 K N 0.422 120.883 120.400 0.102 0.000 2.147 99 K HA -0.093 4.202 4.320 -0.041 0.000 0.205 99 K C 2.055 178.632 176.600 -0.039 0.000 1.049 99 K CA 1.140 57.444 56.287 0.029 0.000 0.936 99 K CB -0.714 31.781 32.500 -0.009 0.000 0.722 99 K HN 0.369 nan 8.250 nan 0.000 0.446 100 L N 0.417 121.547 121.223 -0.156 0.000 2.095 100 L HA -0.107 4.209 4.340 -0.041 0.000 0.204 100 L C 2.467 179.264 176.870 -0.123 0.000 1.080 100 L CA 0.327 54.960 54.840 -0.345 0.000 0.759 100 L CB -0.452 41.222 42.059 -0.642 0.000 0.914 100 L HN 0.047 nan 8.230 nan 0.000 0.439 101 L N -0.357 120.821 121.223 -0.076 0.000 2.046 101 L HA -0.144 4.172 4.340 -0.041 0.000 0.208 101 L C 2.591 179.480 176.870 0.031 0.000 1.077 101 L CA 1.675 56.502 54.840 -0.021 0.000 0.747 101 L CB -0.497 41.543 42.059 -0.032 0.000 0.896 101 L HN 0.076 nan 8.230 nan 0.000 0.432 102 S N -1.326 114.413 115.700 0.064 0.000 2.383 102 S HA -0.264 4.182 4.470 -0.041 0.000 0.229 102 S C 1.966 176.639 174.600 0.121 0.000 1.030 102 S CA 1.363 59.623 58.200 0.099 0.000 1.002 102 S CB -0.690 62.574 63.200 0.106 0.000 0.829 102 S HN 0.690 nan 8.310 nan 0.000 0.467 103 H N 0.006 119.095 119.070 0.032 0.000 2.357 103 H HA -0.073 4.457 4.556 -0.043 0.000 0.301 103 H C 1.933 177.292 175.328 0.051 0.000 1.082 103 H CA 1.630 57.711 56.048 0.055 0.000 1.342 103 H CB -0.282 29.511 29.762 0.050 0.000 1.389 103 H HN 0.397 nan 8.280 nan 0.000 0.511 104 C N 0.679 119.917 119.300 -0.104 0.000 2.432 104 C HA -0.029 4.406 4.460 -0.041 0.000 0.280 104 C C 3.043 177.943 174.990 -0.149 0.000 1.353 104 C CA 0.267 59.190 59.018 -0.158 0.000 1.766 104 C CB -0.947 26.783 27.740 -0.016 0.000 1.924 104 C HN 0.481 nan 8.230 nan 0.000 0.509 105 L N 0.179 121.358 121.223 -0.073 0.000 2.056 105 L HA -0.134 4.181 4.340 -0.041 0.000 0.207 105 L C 2.495 179.301 176.870 -0.107 0.000 1.078 105 L CA 1.381 56.193 54.840 -0.047 0.000 0.749 105 L CB -0.517 41.572 42.059 0.050 0.000 0.901 105 L HN 0.340 nan 8.230 nan 0.000 0.433 106 L N -1.242 119.925 121.223 -0.094 0.000 2.046 106 L HA -0.196 4.119 4.340 -0.041 0.000 0.208 106 L C 2.532 179.147 176.870 -0.424 0.000 1.077 106 L CA 0.793 55.539 54.840 -0.157 0.000 0.747 106 L CB -0.612 41.452 42.059 0.007 0.000 0.896 106 L HN 0.054 nan 8.230 nan 0.000 0.432 107 V N -0.366 119.319 119.914 -0.382 0.000 2.287 107 V HA -0.310 3.786 4.120 -0.041 0.000 0.248 107 V C 2.572 178.439 176.094 -0.378 0.000 1.053 107 V CA 2.459 64.523 62.300 -0.393 0.000 1.027 107 V CB -0.798 30.800 31.823 -0.376 0.000 0.646 107 V HN 0.499 nan 8.190 nan 0.000 0.447 108 T N -0.151 114.213 114.554 -0.317 0.000 2.708 108 T HA -0.157 4.169 4.350 -0.041 0.000 0.266 108 T C 1.940 176.378 174.700 -0.438 0.000 1.037 108 T CA 1.639 63.558 62.100 -0.302 0.000 1.146 108 T CB -0.248 68.483 68.868 -0.228 0.000 0.865 108 T HN 0.279 nan 8.240 nan 0.000 0.435 109 V N 1.902 121.537 119.914 -0.465 0.000 2.261 109 V HA -0.192 3.903 4.120 -0.041 0.000 0.246 109 V C 2.950 178.746 176.094 -0.496 0.000 1.047 109 V CA 1.779 63.824 62.300 -0.424 0.000 1.015 109 V CB -1.327 30.357 31.823 -0.232 0.000 0.642 109 V HN 0.537 nan 8.190 nan 0.000 0.446 110 A N 0.054 122.329 122.820 -0.909 0.000 1.948 110 A HA -0.193 4.103 4.320 -0.041 0.000 0.220 110 A C 2.342 179.663 177.584 -0.438 0.000 1.177 110 A CA 2.288 53.795 52.037 -0.883 0.000 0.636 110 A CB -0.792 17.594 19.000 -1.023 0.000 0.815 110 A HN 0.638 nan 8.150 nan 0.000 0.449 111 A N -1.979 120.585 122.820 -0.426 0.000 2.119 111 A HA -0.021 4.274 4.320 -0.041 0.000 0.217 111 A C 1.770 179.034 177.584 -0.533 0.000 1.153 111 A CA 1.714 53.500 52.037 -0.417 0.000 0.692 111 A CB -0.554 18.190 19.000 -0.426 0.000 0.799 111 A HN 0.719 nan 8.150 nan 0.000 0.458 112 H N -2.423 116.369 119.070 -0.464 0.000 2.855 112 H HA 0.200 4.731 4.556 -0.041 0.000 0.259 112 H C -0.169 174.735 175.328 -0.706 0.000 0.972 112 H CA 0.279 55.972 56.048 -0.591 0.000 1.213 112 H CB 0.492 29.768 29.762 -0.810 0.000 1.451 112 H HN 0.491 nan 8.280 nan 0.000 0.484 113 H N 0.015 119.060 119.070 -0.041 0.000 2.348 113 H HA 0.160 4.691 4.556 -0.041 0.000 0.232 113 H C -2.098 173.245 175.328 0.026 0.000 1.419 113 H CA -1.759 54.301 56.048 0.020 0.000 1.416 113 H CB 1.088 30.887 29.762 0.062 0.000 1.510 113 H HN 0.310 nan 8.280 nan 0.000 0.507 114 P HA -0.065 nan 4.420 nan 0.000 0.221 114 P C 1.763 179.129 177.300 0.109 0.000 1.150 114 P CA 1.017 64.151 63.100 0.057 0.000 0.800 114 P CB 0.322 32.024 31.700 0.002 0.000 0.787 115 G N -0.756 108.111 108.800 0.112 0.000 2.595 115 G HA2 -0.095 3.840 3.960 -0.041 0.000 0.213 115 G HA3 -0.095 3.840 3.960 -0.041 0.000 0.213 115 G C 1.097 176.063 174.900 0.111 0.000 1.141 115 G CA 0.259 45.417 45.100 0.097 0.000 0.806 115 G HN 0.144 nan 8.290 nan 0.000 0.530 116 D N 0.072 120.562 120.400 0.150 0.000 2.213 116 D HA -0.007 4.609 4.640 -0.041 0.000 0.205 116 D C 0.480 176.869 176.300 0.148 0.000 0.961 116 D CA -0.071 54.002 54.000 0.122 0.000 0.853 116 D CB -0.037 40.819 40.800 0.093 0.000 0.967 116 D HN 0.240 nan 8.370 nan 0.000 0.496 117 F N 3.274 123.249 119.950 0.041 0.000 2.662 117 F HA 0.056 4.557 4.527 -0.043 0.000 0.365 117 F C 0.835 176.665 175.800 0.050 0.000 1.222 117 F CA -0.480 57.537 58.000 0.029 0.000 1.315 117 F CB -0.641 38.362 39.000 0.005 0.000 1.711 117 F HN -0.272 nan 8.300 nan 0.000 0.651 118 T N 1.253 115.761 114.554 -0.076 0.000 2.813 118 T HA 0.182 4.507 4.350 -0.041 0.000 0.297 118 T C -1.492 173.109 174.700 -0.164 0.000 1.036 118 T CA -1.479 60.577 62.100 -0.074 0.000 1.044 118 T CB 1.115 69.958 68.868 -0.041 0.000 0.993 118 T HN 0.140 nan 8.240 nan 0.000 0.535 119 P HA -0.106 nan 4.420 nan 0.000 0.216 119 P C 1.690 178.917 177.300 -0.121 0.000 1.150 119 P CA 1.162 64.208 63.100 -0.090 0.000 0.843 119 P CB -0.113 31.555 31.700 -0.052 0.000 0.787 120 S N -1.033 114.611 115.700 -0.094 0.000 2.371 120 S HA -0.082 4.363 4.470 -0.041 0.000 0.224 120 S C 2.025 176.573 174.600 -0.087 0.000 1.029 120 S CA 1.049 59.203 58.200 -0.076 0.000 0.978 120 S CB -1.220 61.951 63.200 -0.049 0.000 0.833 120 S HN -0.028 nan 8.310 nan 0.000 0.466 121 V N 1.906 121.743 119.914 -0.127 0.000 2.261 121 V HA -0.252 3.844 4.120 -0.041 0.000 0.246 121 V C 2.229 178.202 176.094 -0.202 0.000 1.047 121 V CA 2.176 64.391 62.300 -0.142 0.000 1.015 121 V CB -0.914 30.821 31.823 -0.147 0.000 0.642 121 V HN 0.619 nan 8.190 nan 0.000 0.446 122 H N 0.260 118.939 119.070 -0.651 0.000 2.267 122 H HA -0.304 4.226 4.556 -0.043 0.000 0.291 122 H C 2.254 177.469 175.328 -0.188 0.000 1.094 122 H CA 1.917 57.559 56.048 -0.678 0.000 1.227 122 H CB -0.032 29.282 29.762 -0.746 0.000 1.351 122 H HN 0.421 nan 8.280 nan 0.000 0.483 123 A N -0.043 122.754 122.820 -0.038 0.000 1.908 123 A HA -0.209 4.086 4.320 -0.041 0.000 0.218 123 A C 2.585 180.200 177.584 0.051 0.000 1.181 123 A CA 2.100 54.116 52.037 -0.035 0.000 0.627 123 A CB -0.741 18.213 19.000 -0.075 0.000 0.818 123 A HN 0.562 nan 8.150 nan 0.000 0.445 124 S N -0.199 115.530 115.700 0.049 0.000 2.387 124 S HA -0.000 4.445 4.470 -0.041 0.000 0.226 124 S C 1.771 176.475 174.600 0.174 0.000 1.026 124 S CA 1.225 59.477 58.200 0.087 0.000 0.972 124 S CB -0.392 62.838 63.200 0.051 0.000 0.814 124 S HN 0.472 nan 8.310 nan 0.000 0.477 125 L N 1.265 122.603 121.223 0.191 0.000 2.141 125 L HA -0.114 4.201 4.340 -0.041 0.000 0.209 125 L C 2.363 179.447 176.870 0.355 0.000 1.094 125 L CA 1.294 56.321 54.840 0.311 0.000 0.763 125 L CB -0.470 41.755 42.059 0.278 0.000 0.908 125 L HN 0.284 nan 8.230 nan 0.000 0.437 126 D N 0.203 120.772 120.400 0.282 0.000 2.084 126 D HA -0.205 4.410 4.640 -0.041 0.000 0.194 126 D C 2.126 178.532 176.300 0.176 0.000 0.990 126 D CA 1.364 55.507 54.000 0.239 0.000 0.826 126 D CB 0.173 41.109 40.800 0.226 0.000 0.971 126 D HN 0.105 nan 8.370 nan 0.000 0.453 127 K N -0.672 119.823 120.400 0.157 0.000 2.152 127 K HA -0.142 4.153 4.320 -0.041 0.000 0.206 127 K C 2.083 178.770 176.600 0.146 0.000 1.048 127 K CA 0.965 57.324 56.287 0.120 0.000 0.933 127 K CB -0.353 32.208 32.500 0.102 0.000 0.721 127 K HN 0.272 nan 8.250 nan 0.000 0.447 128 F N 1.818 121.815 119.950 0.078 0.000 2.113 128 F HA -0.101 4.410 4.527 -0.027 0.000 0.297 128 F C 1.758 177.605 175.800 0.079 0.000 1.103 128 F CA 1.184 59.231 58.000 0.078 0.000 1.248 128 F CB -0.265 38.806 39.000 0.120 0.000 0.999 128 F HN -0.158 nan 8.300 nan 0.000 0.475 129 L N 0.162 121.347 121.223 -0.063 0.000 2.141 129 L HA -0.139 4.177 4.340 -0.041 0.000 0.209 129 L C 2.804 179.600 176.870 -0.123 0.000 1.094 129 L CA 0.983 55.727 54.840 -0.160 0.000 0.763 129 L CB -1.133 40.977 42.059 0.087 0.000 0.908 129 L HN 0.311 nan 8.230 nan 0.000 0.437 130 A N 0.399 123.194 122.820 -0.040 0.000 1.877 130 A HA -0.212 4.083 4.320 -0.041 0.000 0.216 130 A C 2.082 179.609 177.584 -0.095 0.000 1.186 130 A CA 1.848 53.862 52.037 -0.038 0.000 0.620 130 A CB -0.565 18.439 19.000 0.006 0.000 0.822 130 A HN 0.426 nan 8.150 nan 0.000 0.443 131 N N 0.285 118.921 118.700 -0.107 0.000 2.069 131 N HA -0.140 4.575 4.740 -0.041 0.000 0.191 131 N C 1.793 177.182 175.510 -0.202 0.000 1.031 131 N CA 1.679 54.653 53.050 -0.126 0.000 0.852 131 N CB -0.717 37.724 38.487 -0.077 0.000 1.018 131 N HN 0.260 nan 8.380 nan 0.000 0.423 132 V N 1.352 121.073 119.914 -0.322 0.000 2.255 132 V HA -0.227 3.869 4.120 -0.041 0.000 0.247 132 V C 2.327 178.252 176.094 -0.282 0.000 1.051 132 V CA 1.747 63.843 62.300 -0.340 0.000 1.018 132 V CB -0.757 30.777 31.823 -0.482 0.000 0.641 132 V HN 0.287 nan 8.190 nan 0.000 0.445 133 S N 0.177 115.730 115.700 -0.246 0.000 2.383 133 S HA -0.234 4.211 4.470 -0.041 0.000 0.229 133 S C 2.193 176.573 174.600 -0.367 0.000 1.030 133 S CA 2.008 60.026 58.200 -0.304 0.000 1.002 133 S CB -0.580 62.544 63.200 -0.127 0.000 0.829 133 S HN 0.899 nan 8.310 nan 0.000 0.467 134 T N 0.734 115.149 114.554 -0.232 0.000 2.746 134 T HA -0.062 4.263 4.350 -0.041 0.000 0.267 134 T C 1.791 176.363 174.700 -0.214 0.000 1.039 134 T CA 1.413 63.399 62.100 -0.189 0.000 1.142 134 T CB -0.853 67.945 68.868 -0.115 0.000 0.866 134 T HN 0.191 nan 8.240 nan 0.000 0.444 135 V N 1.931 121.717 119.914 -0.214 0.000 2.295 135 V HA -0.049 4.047 4.120 -0.041 0.000 0.246 135 V C 2.815 178.745 176.094 -0.273 0.000 1.049 135 V CA 1.598 63.778 62.300 -0.201 0.000 1.024 135 V CB -0.817 30.905 31.823 -0.167 0.000 0.648 135 V HN 0.475 nan 8.190 nan 0.000 0.447 136 L N 0.724 121.715 121.223 -0.387 0.000 2.362 136 L HA -0.104 4.211 4.340 -0.041 0.000 0.219 136 L C 2.355 178.844 176.870 -0.635 0.000 1.134 136 L CA 1.735 56.257 54.840 -0.530 0.000 0.807 136 L CB -0.773 40.852 42.059 -0.724 0.000 0.927 136 L HN 0.607 nan 8.230 nan 0.000 0.447 137 T N -6.787 107.440 114.554 -0.544 0.000 3.040 137 T HA 0.063 4.388 4.350 -0.041 0.000 0.250 137 T C 1.856 176.419 174.700 -0.228 0.000 1.058 137 T CA 0.302 62.197 62.100 -0.342 0.000 0.988 137 T CB 0.420 69.176 68.868 -0.186 0.000 0.993 137 T HN 0.006 nan 8.240 nan 0.000 0.519 138 S N 1.929 117.490 115.700 -0.232 0.000 2.392 138 S HA -0.115 4.330 4.470 -0.041 0.000 0.232 138 S C 1.697 176.212 174.600 -0.142 0.000 1.041 138 S CA 1.371 59.481 58.200 -0.151 0.000 1.026 138 S CB -0.273 62.845 63.200 -0.137 0.000 0.845 138 S HN 0.416 nan 8.310 nan 0.000 0.465 139 K N -0.007 120.230 120.400 -0.273 0.000 2.487 139 K HA 0.162 4.457 4.320 -0.041 0.000 0.192 139 K C 0.623 177.096 176.600 -0.212 0.000 1.027 139 K CA 0.284 56.412 56.287 -0.265 0.000 1.054 139 K CB -0.117 32.083 32.500 -0.500 0.000 0.824 139 K HN 0.421 nan 8.250 nan 0.000 0.510 140 Y N 0.445 120.715 120.300 -0.049 0.000 2.523 140 Y HA 0.114 4.634 4.550 -0.050 0.000 0.279 140 Y C 0.643 176.546 175.900 0.005 0.000 1.139 140 Y CA -0.076 58.020 58.100 -0.006 0.000 1.296 140 Y CB 0.056 38.510 38.460 -0.010 0.000 1.045 140 Y HN -0.019 nan 8.280 nan 0.000 0.538 141 R N 0.000 120.569 120.500 0.115 0.000 2.786 141 R HA 0.000 4.315 4.340 -0.041 0.000 0.208 141 R CA 0.000 56.143 56.100 0.072 0.000 0.921 141 R CB 0.000 30.332 30.300 0.053 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535