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 2ew7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALLEIIHYPS KILRTISKEV VSFDAKLHQQ LDDMYETMIA SEGIGLAAIQ DATA SEQUENCE VGLPLRMLII NLPQEDGVQH KEDCLEIINP KFIETGGSMM YKEGCLSVPG DATA SEQUENCE FYEEVERFEK VKIEYQNRFA EVKVLEASEL LAVAIQHEID HLNGVLFVDK DATA SEQUENCE LSILKRKKFE KEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 L N 1.342 122.569 121.223 0.006 0.000 2.371 3 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 3 L C -0.455 176.412 176.870 -0.005 0.000 1.124 3 L CA -0.261 54.579 54.840 -0.001 0.000 0.816 3 L CB 0.800 42.858 42.059 -0.001 0.000 1.129 3 L HN 0.615 nan 8.230 nan 0.000 0.448 4 L N 1.798 123.014 121.223 -0.012 0.000 2.342 4 L HA 0.408 4.748 4.340 -0.000 0.000 0.271 4 L C -0.217 176.636 176.870 -0.029 0.000 1.008 4 L CA -0.879 53.949 54.840 -0.019 0.000 0.818 4 L CB 2.042 44.087 42.059 -0.023 0.000 1.296 4 L HN 0.475 nan 8.230 nan 0.000 0.427 5 E N 2.165 122.344 120.200 -0.036 0.000 2.316 5 E HA 0.285 4.635 4.350 -0.000 0.000 0.275 5 E C -0.871 175.673 176.600 -0.093 0.000 1.029 5 E CA 0.054 56.423 56.400 -0.051 0.000 0.871 5 E CB 0.657 30.329 29.700 -0.046 0.000 1.022 5 E HN 0.314 nan 8.360 nan 0.000 0.418 6 I N 5.399 125.888 120.570 -0.136 0.000 2.428 6 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 6 I C 0.232 176.093 176.117 -0.428 0.000 1.019 6 I CA -0.637 60.532 61.300 -0.218 0.000 1.351 6 I CB 0.862 38.763 38.000 -0.164 0.000 1.412 6 I HN 0.485 nan 8.210 nan 0.000 0.513 7 I N 5.913 126.294 120.570 -0.316 0.000 2.371 7 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 7 I C -0.014 175.943 176.117 -0.268 0.000 1.028 7 I CA -0.395 60.740 61.300 -0.276 0.000 1.345 7 I CB 0.327 38.257 38.000 -0.118 0.000 1.407 7 I HN 0.473 nan 8.210 nan 0.000 0.501 8 H N 4.921 124.025 119.070 0.056 0.000 2.533 8 H HA 0.200 4.756 4.556 -0.000 0.000 0.343 8 H C -0.759 174.642 175.328 0.123 0.000 1.160 8 H CA -0.662 55.448 56.048 0.103 0.000 1.218 8 H CB 1.388 31.207 29.762 0.096 0.000 1.566 8 H HN 0.482 nan 8.280 nan 0.000 0.522 9 Y N 4.151 124.572 120.300 0.201 0.000 2.578 9 Y HA 0.068 4.618 4.550 -0.000 0.000 0.339 9 Y C -1.518 174.447 175.900 0.108 0.000 1.231 9 Y CA -1.142 57.035 58.100 0.128 0.000 1.461 9 Y CB 0.729 39.267 38.460 0.130 0.000 1.323 9 Y HN 0.403 nan 8.280 nan 0.000 0.590 10 P HA 0.078 nan 4.420 nan 0.000 0.241 10 P C -0.620 176.464 177.300 -0.361 0.000 1.783 10 P CA -0.186 62.307 63.100 -1.013 0.000 1.052 10 P CB 0.010 30.958 31.700 -1.254 0.000 1.594 11 S N 0.954 116.565 115.700 -0.148 0.000 2.546 11 S HA 0.029 4.499 4.470 -0.000 0.000 0.290 11 S C 1.360 175.927 174.600 -0.055 0.000 1.290 11 S CA -0.063 58.093 58.200 -0.074 0.000 1.069 11 S CB 0.417 63.602 63.200 -0.025 0.000 0.846 11 S HN 0.122 nan 8.310 nan 0.000 0.495 12 K N 3.974 124.344 120.400 -0.050 0.000 2.362 12 K HA 0.010 4.330 4.320 -0.000 0.000 0.200 12 K C 1.647 178.241 176.600 -0.010 0.000 1.046 12 K CA 0.901 57.170 56.287 -0.030 0.000 0.952 12 K CB -0.179 32.303 32.500 -0.029 0.000 0.753 12 K HN 0.697 nan 8.250 nan 0.000 0.466 13 I N 1.114 121.677 120.570 -0.012 0.000 2.335 13 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 13 I C 1.818 177.941 176.117 0.011 0.000 1.129 13 I CA 1.239 62.535 61.300 -0.006 0.000 1.402 13 I CB -0.247 37.743 38.000 -0.016 0.000 1.069 13 I HN 0.157 nan 8.210 nan 0.000 0.424 14 L N 0.241 121.481 121.223 0.027 0.000 2.549 14 L HA -0.096 4.244 4.340 -0.000 0.000 0.229 14 L C 1.963 178.877 176.870 0.075 0.000 1.158 14 L CA 0.462 55.343 54.840 0.069 0.000 0.842 14 L CB -0.432 41.696 42.059 0.115 0.000 0.952 14 L HN 0.208 nan 8.230 nan 0.000 0.452 15 R N -0.758 119.768 120.500 0.043 0.000 2.334 15 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 15 R C 0.480 176.797 176.300 0.028 0.000 0.905 15 R CA 0.031 56.152 56.100 0.036 0.000 1.064 15 R CB -0.647 29.665 30.300 0.020 0.000 1.046 15 R HN 0.120 nan 8.270 nan 0.000 0.508 16 T N 1.546 116.116 114.554 0.027 0.000 2.926 16 T HA 0.237 4.586 4.350 -0.000 0.000 0.307 16 T C 0.788 175.504 174.700 0.027 0.000 1.059 16 T CA 0.091 62.203 62.100 0.020 0.000 1.122 16 T CB 1.170 70.045 68.868 0.012 0.000 0.972 16 T HN -0.013 nan 8.240 nan 0.000 0.545 17 I N 2.678 123.261 120.570 0.021 0.000 2.297 17 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 17 I C 0.706 176.834 176.117 0.019 0.000 1.033 17 I CA -0.358 60.957 61.300 0.024 0.000 1.253 17 I CB 1.031 39.044 38.000 0.022 0.000 1.396 17 I HN 0.570 nan 8.210 nan 0.000 0.476 18 S N 6.128 121.841 115.700 0.022 0.000 2.593 18 S HA 0.310 4.780 4.470 -0.000 0.000 0.269 18 S C 0.053 174.658 174.600 0.009 0.000 1.334 18 S CA -0.655 57.551 58.200 0.011 0.000 1.015 18 S CB 0.746 63.953 63.200 0.012 0.000 0.912 18 S HN 0.366 nan 8.310 nan 0.000 0.541 19 K N 2.047 122.446 120.400 -0.002 0.000 2.156 19 K HA 0.326 4.646 4.320 -0.000 0.000 0.250 19 K C 0.027 176.622 176.600 -0.008 0.000 0.955 19 K CA -0.727 55.559 56.287 -0.002 0.000 0.855 19 K CB 0.670 33.165 32.500 -0.007 0.000 1.101 19 K HN 0.567 nan 8.250 nan 0.000 0.434 20 E N 1.099 121.300 120.200 0.002 0.000 2.442 20 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 20 E C -0.176 176.409 176.600 -0.026 0.000 1.004 20 E CA 0.063 56.467 56.400 0.007 0.000 0.928 20 E CB 0.655 30.374 29.700 0.031 0.000 0.937 20 E HN 0.128 nan 8.360 nan 0.000 0.446 21 V N 3.608 123.486 119.914 -0.060 0.000 2.498 21 V HA 0.009 4.129 4.120 -0.000 0.000 0.279 21 V C 0.959 176.974 176.094 -0.131 0.000 1.048 21 V CA 0.099 62.285 62.300 -0.191 0.000 0.967 21 V CB 1.467 33.045 31.823 -0.408 0.000 0.988 21 V HN 0.595 nan 8.190 nan 0.000 0.473 22 V N 3.764 123.607 119.914 -0.118 0.000 3.359 22 V HA 0.247 4.367 4.120 -0.000 0.000 0.245 22 V C 0.902 177.037 176.094 0.068 0.000 1.247 22 V CA 0.622 62.947 62.300 0.042 0.000 1.145 22 V CB 1.281 33.127 31.823 0.038 0.000 0.906 22 V HN 0.795 nan 8.190 nan 0.000 0.464 23 S N 1.402 117.045 115.700 -0.095 0.000 2.423 23 S HA 0.527 4.997 4.470 -0.000 0.000 0.317 23 S C -0.713 173.786 174.600 -0.169 0.000 1.065 23 S CA -0.195 57.981 58.200 -0.040 0.000 1.111 23 S CB 0.418 63.583 63.200 -0.058 0.000 0.968 23 S HN 0.349 nan 8.310 nan 0.000 0.474 24 F N 3.542 123.472 119.950 -0.033 0.000 2.467 24 F HA 0.265 4.791 4.527 -0.000 0.000 0.349 24 F C 0.654 176.365 175.800 -0.148 0.000 1.182 24 F CA -0.855 57.116 58.000 -0.047 0.000 1.279 24 F CB -0.063 38.963 39.000 0.044 0.000 1.626 24 F HN 0.474 nan 8.300 nan 0.000 0.596 25 D N -0.169 120.110 120.400 -0.202 0.000 2.650 25 D HA 0.531 5.171 4.640 -0.000 0.000 0.255 25 D C 1.142 177.086 176.300 -0.593 0.000 1.135 25 D CA -0.668 53.162 54.000 -0.284 0.000 1.099 25 D CB 0.405 41.131 40.800 -0.124 0.000 1.273 25 D HN 0.077 nan 8.370 nan 0.000 0.628 26 A N -0.672 121.968 122.820 -0.301 0.000 1.972 26 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 26 A C 1.924 179.436 177.584 -0.120 0.000 1.169 26 A CA 1.911 53.847 52.037 -0.168 0.000 0.635 26 A CB -0.870 18.117 19.000 -0.022 0.000 0.810 26 A HN 0.568 nan 8.150 nan 0.000 0.446 27 K N -0.635 119.692 120.400 -0.123 0.000 2.097 27 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 27 K C 1.870 178.418 176.600 -0.086 0.000 1.050 27 K CA 1.047 57.287 56.287 -0.079 0.000 0.938 27 K CB -0.177 32.281 32.500 -0.071 0.000 0.718 27 K HN 0.381 nan 8.250 nan 0.000 0.442 28 L N 1.236 122.366 121.223 -0.155 0.000 2.109 28 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 28 L C 1.723 178.594 176.870 0.000 0.000 1.086 28 L CA 1.913 56.679 54.840 -0.124 0.000 0.760 28 L CB -0.900 41.032 42.059 -0.211 0.000 0.910 28 L HN 0.382 nan 8.230 nan 0.000 0.437 29 H N -1.316 117.721 119.070 -0.055 0.000 2.389 29 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 29 H C 2.135 177.444 175.328 -0.031 0.000 1.081 29 H CA 1.136 57.152 56.048 -0.054 0.000 1.345 29 H CB 0.382 30.122 29.762 -0.036 0.000 1.393 29 H HN 0.303 nan 8.280 nan 0.000 0.520 30 Q N 1.264 121.122 119.800 0.096 0.000 2.119 30 Q HA -0.143 4.196 4.340 -0.000 0.000 0.201 30 Q C 2.068 178.089 176.000 0.036 0.000 0.972 30 Q CA 1.392 57.228 55.803 0.055 0.000 0.847 30 Q CB 0.110 28.867 28.738 0.032 0.000 0.903 30 Q HN 0.521 nan 8.270 nan 0.000 0.433 31 Q N -0.448 119.363 119.800 0.019 0.000 2.084 31 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 31 Q C 2.115 178.126 176.000 0.018 0.000 0.978 31 Q CA 1.455 57.261 55.803 0.005 0.000 0.844 31 Q CB -0.126 28.601 28.738 -0.019 0.000 0.898 31 Q HN 0.383 nan 8.270 nan 0.000 0.426 32 L N 0.726 121.965 121.223 0.026 0.000 2.083 32 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 32 L C 1.790 178.694 176.870 0.057 0.000 1.083 32 L CA 0.841 55.699 54.840 0.029 0.000 0.752 32 L CB -0.329 41.736 42.059 0.009 0.000 0.899 32 L HN 0.197 nan 8.230 nan 0.000 0.433 33 D N -0.072 120.360 120.400 0.054 0.000 2.117 33 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 33 D C 1.775 178.136 176.300 0.103 0.000 0.982 33 D CA 1.149 55.195 54.000 0.077 0.000 0.828 33 D CB -0.161 40.672 40.800 0.056 0.000 0.967 33 D HN 0.269 nan 8.370 nan 0.000 0.464 34 D N -0.015 120.424 120.400 0.064 0.000 2.144 34 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 34 D C 2.157 178.483 176.300 0.043 0.000 0.978 34 D CA 0.518 54.546 54.000 0.046 0.000 0.833 34 D CB -0.205 40.608 40.800 0.023 0.000 0.961 34 D HN 0.230 nan 8.370 nan 0.000 0.470 35 M N -0.707 118.923 119.600 0.049 0.000 2.159 35 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 35 M C 2.083 178.419 176.300 0.060 0.000 1.063 35 M CA 1.156 56.479 55.300 0.038 0.000 1.110 35 M CB -0.187 32.434 32.600 0.035 0.000 1.374 35 M HN 0.045 nan 8.290 nan 0.000 0.411 36 Y N 0.753 121.046 120.300 -0.013 0.000 2.163 36 Y HA -0.233 4.316 4.550 -0.000 0.000 0.288 36 Y C 2.351 178.248 175.900 -0.006 0.000 1.136 36 Y CA 2.054 60.148 58.100 -0.010 0.000 1.147 36 Y CB -0.260 38.194 38.460 -0.008 0.000 0.987 36 Y HN 0.272 nan 8.280 nan 0.000 0.509 37 E N -1.030 119.200 120.200 0.051 0.000 2.085 37 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 37 E C 1.856 178.411 176.600 -0.075 0.000 0.994 37 E CA 1.958 58.350 56.400 -0.014 0.000 0.801 37 E CB -0.107 29.619 29.700 0.043 0.000 0.743 37 E HN 0.462 nan 8.360 nan 0.000 0.453 38 T N 1.025 115.548 114.554 -0.051 0.000 2.777 38 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 38 T C 1.776 176.427 174.700 -0.082 0.000 1.040 38 T CA 1.320 63.389 62.100 -0.051 0.000 1.141 38 T CB -0.189 68.660 68.868 -0.032 0.000 0.868 38 T HN 0.254 nan 8.240 nan 0.000 0.444 39 M N 0.714 120.241 119.600 -0.122 0.000 2.086 39 M HA -0.088 4.391 4.480 -0.000 0.000 0.261 39 M C 1.780 177.972 176.300 -0.181 0.000 1.067 39 M CA 1.671 56.888 55.300 -0.139 0.000 1.116 39 M CB -0.176 32.329 32.600 -0.158 0.000 1.348 39 M HN 0.094 nan 8.290 nan 0.000 0.407 40 I N 0.964 121.354 120.570 -0.300 0.000 2.286 40 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 40 I C 2.735 178.769 176.117 -0.137 0.000 1.115 40 I CA 1.496 62.638 61.300 -0.264 0.000 1.392 40 I CB -2.001 35.779 38.000 -0.367 0.000 1.065 40 I HN 0.363 nan 8.210 nan 0.000 0.418 41 A N -0.198 122.558 122.820 -0.108 0.000 2.019 41 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 41 A C 2.326 179.890 177.584 -0.034 0.000 1.164 41 A CA 1.718 53.722 52.037 -0.056 0.000 0.644 41 A CB -0.505 18.472 19.000 -0.038 0.000 0.805 41 A HN 0.402 nan 8.150 nan 0.000 0.449 42 S N -1.013 114.666 115.700 -0.034 0.000 2.572 42 S HA 0.248 4.718 4.470 -0.000 0.000 0.228 42 S C -0.078 174.518 174.600 -0.007 0.000 0.963 42 S CA 0.073 58.271 58.200 -0.003 0.000 0.939 42 S CB -0.110 63.101 63.200 0.019 0.000 0.804 42 S HN 0.616 nan 8.310 nan 0.000 0.480 43 E N 0.741 120.919 120.200 -0.036 0.000 2.297 43 E HA -0.157 4.193 4.350 -0.000 0.000 0.228 43 E C 0.368 176.950 176.600 -0.029 0.000 1.213 43 E CA 0.342 56.719 56.400 -0.038 0.000 0.712 43 E CB -1.520 28.170 29.700 -0.017 0.000 1.202 43 E HN 0.571 nan 8.360 nan 0.000 0.376 44 G N 0.053 108.826 108.800 -0.045 0.000 2.491 44 G HA2 0.596 4.556 3.960 -0.000 0.000 0.327 44 G HA3 0.596 4.556 3.960 -0.000 0.000 0.327 44 G C 0.824 175.694 174.900 -0.049 0.000 1.189 44 G CA -0.321 44.760 45.100 -0.032 0.000 0.956 44 G HN 0.292 nan 8.290 nan 0.000 0.491 45 I N -2.480 118.067 120.570 -0.038 0.000 4.181 45 I HA 0.496 4.666 4.170 -0.000 0.000 0.331 45 I C 0.663 176.766 176.117 -0.023 0.000 1.312 45 I CA -0.243 61.037 61.300 -0.033 0.000 1.146 45 I CB 0.839 38.820 38.000 -0.032 0.000 1.074 45 I HN 0.487 nan 8.210 nan 0.000 0.402 46 G N 1.881 110.667 108.800 -0.024 0.000 2.659 46 G HA2 0.679 4.639 3.960 -0.000 0.000 0.296 46 G HA3 0.679 4.639 3.960 -0.000 0.000 0.296 46 G C -2.081 172.834 174.900 0.025 0.000 1.369 46 G CA -0.543 44.559 45.100 0.004 0.000 0.937 46 G HN 0.087 nan 8.290 nan 0.000 0.485 47 L N 0.883 122.128 121.223 0.036 0.000 2.641 47 L HA 0.774 5.114 4.340 -0.000 0.000 0.261 47 L C -0.271 176.600 176.870 0.002 0.000 0.926 47 L CA -0.347 54.499 54.840 0.010 0.000 0.917 47 L CB 1.653 43.705 42.059 -0.013 0.000 1.361 47 L HN 1.074 nan 8.230 nan 0.000 0.417 48 A N 3.197 125.990 122.820 -0.044 0.000 2.295 48 A HA 0.798 5.118 4.320 -0.000 0.000 0.318 48 A C 1.129 178.671 177.584 -0.069 0.000 1.134 48 A CA 0.046 52.061 52.037 -0.037 0.000 0.827 48 A CB 1.270 20.263 19.000 -0.013 0.000 1.136 48 A HN 1.337 nan 8.150 nan 0.000 0.493 49 A N 1.158 123.954 122.820 -0.039 0.000 1.908 49 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 49 A C 1.692 179.243 177.584 -0.055 0.000 1.181 49 A CA 2.173 54.184 52.037 -0.043 0.000 0.627 49 A CB -1.036 17.944 19.000 -0.034 0.000 0.818 49 A HN 1.248 nan 8.150 nan 0.000 0.445 50 I N -1.296 119.242 120.570 -0.053 0.000 2.567 50 I HA -0.211 3.959 4.170 -0.000 0.000 0.257 50 I C 1.967 178.034 176.117 -0.084 0.000 1.184 50 I CA 1.414 62.684 61.300 -0.051 0.000 1.451 50 I CB -1.069 36.919 38.000 -0.019 0.000 1.089 50 I HN 0.321 nan 8.210 nan 0.000 0.441 51 Q N 0.894 120.611 119.800 -0.139 0.000 2.437 51 Q HA -0.015 4.325 4.340 -0.000 0.000 0.210 51 Q C 1.432 177.364 176.000 -0.112 0.000 0.972 51 Q CA 1.442 57.151 55.803 -0.157 0.000 0.903 51 Q CB 0.055 28.663 28.738 -0.216 0.000 0.967 51 Q HN 0.740 nan 8.270 nan 0.000 0.486 52 V N -5.562 114.300 119.914 -0.086 0.000 3.159 52 V HA 0.543 4.663 4.120 -0.000 0.000 0.333 52 V C 0.788 176.848 176.094 -0.057 0.000 1.424 52 V CA 0.204 62.462 62.300 -0.070 0.000 1.125 52 V CB 0.226 32.016 31.823 -0.054 0.000 1.075 52 V HN 0.231 nan 8.190 nan 0.000 0.482 53 G N 1.113 109.879 108.800 -0.056 0.000 2.157 53 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 53 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 53 G C -0.114 174.765 174.900 -0.035 0.000 0.979 53 G CA 0.341 45.416 45.100 -0.042 0.000 0.650 53 G HN 0.580 nan 8.290 nan 0.000 0.529 54 L N 1.934 123.135 121.223 -0.037 0.000 2.272 54 L HA 0.344 4.683 4.340 -0.000 0.000 0.284 54 L C -1.579 175.273 176.870 -0.031 0.000 1.045 54 L CA -1.997 52.822 54.840 -0.035 0.000 0.842 54 L CB 1.492 43.528 42.059 -0.038 0.000 1.224 54 L HN -0.075 nan 8.230 nan 0.000 0.430 55 P HA 0.086 nan 4.420 nan 0.000 0.238 55 P C -0.585 176.702 177.300 -0.021 0.000 1.714 55 P CA 0.276 63.365 63.100 -0.017 0.000 0.908 55 P CB -0.136 31.556 31.700 -0.013 0.000 1.893 56 L N 0.670 121.875 121.223 -0.029 0.000 2.334 56 L HA 0.449 4.789 4.340 -0.000 0.000 0.276 56 L C 1.119 177.973 176.870 -0.027 0.000 1.014 56 L CA -1.087 53.729 54.840 -0.040 0.000 0.815 56 L CB 2.153 44.173 42.059 -0.064 0.000 1.268 56 L HN -0.125 nan 8.230 nan 0.000 0.428 57 R N 4.655 125.141 120.500 -0.023 0.000 3.247 57 R HA 0.294 4.634 4.340 -0.000 0.000 0.212 57 R C -0.640 175.653 176.300 -0.012 0.000 1.604 57 R CA 0.090 56.186 56.100 -0.006 0.000 1.279 57 R CB -0.327 29.978 30.300 0.008 0.000 1.277 57 R HN 0.563 nan 8.270 nan 0.000 0.669 58 M N 0.474 120.063 119.600 -0.018 0.000 2.465 58 M HA 0.572 5.052 4.480 -0.000 0.000 0.284 58 M C -1.703 174.586 176.300 -0.019 0.000 1.212 58 M CA -1.398 53.888 55.300 -0.023 0.000 0.910 58 M CB 2.204 34.781 32.600 -0.038 0.000 1.725 58 M HN 0.146 nan 8.290 nan 0.000 0.477 59 L N 1.238 122.444 121.223 -0.028 0.000 2.568 59 L HA 0.947 5.287 4.340 -0.000 0.000 0.257 59 L C -1.425 175.430 176.870 -0.026 0.000 1.024 59 L CA -0.835 53.996 54.840 -0.016 0.000 0.854 59 L CB 2.025 44.085 42.059 0.000 0.000 1.460 59 L HN 0.933 nan 8.230 nan 0.000 0.409 60 I N -0.890 119.682 120.570 0.002 0.000 2.689 60 I HA 0.819 4.989 4.170 -0.000 0.000 0.299 60 I C -1.243 174.889 176.117 0.025 0.000 1.059 60 I CA -0.892 60.419 61.300 0.018 0.000 1.055 60 I CB 2.300 40.349 38.000 0.081 0.000 1.243 60 I HN 0.586 nan 8.210 nan 0.000 0.425 61 I N 3.727 124.309 120.570 0.021 0.000 2.571 61 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 61 I C -1.202 174.945 176.117 0.050 0.000 1.115 61 I CA -0.334 60.978 61.300 0.019 0.000 1.045 61 I CB 2.169 40.159 38.000 -0.016 0.000 1.238 61 I HN 0.606 nan 8.210 nan 0.000 0.424 62 N N 7.225 125.964 118.700 0.065 0.000 2.607 62 N HA 0.432 5.172 4.740 -0.000 0.000 0.271 62 N C -1.455 174.085 175.510 0.050 0.000 1.142 62 N CA -0.357 52.748 53.050 0.092 0.000 0.810 62 N CB 1.035 39.646 38.487 0.206 0.000 1.306 62 N HN 0.463 nan 8.380 nan 0.000 0.536 63 L N 3.200 124.445 121.223 0.037 0.000 2.371 63 L HA 0.537 4.877 4.340 -0.000 0.000 0.272 63 L C -1.646 175.242 176.870 0.031 0.000 1.124 63 L CA -1.602 53.251 54.840 0.022 0.000 0.816 63 L CB 0.770 42.839 42.059 0.016 0.000 1.129 63 L HN 0.344 nan 8.230 nan 0.000 0.448 64 P HA 0.121 nan 4.420 nan 0.000 0.279 64 P C -1.148 176.173 177.300 0.034 0.000 1.239 64 P CA -0.506 62.601 63.100 0.012 0.000 0.789 64 P CB 1.153 32.848 31.700 -0.008 0.000 0.933 65 Q N 1.857 121.693 119.800 0.060 0.000 2.582 65 Q HA 0.211 4.551 4.340 -0.000 0.000 0.173 65 Q C 1.161 177.193 176.000 0.053 0.000 1.068 65 Q CA -0.509 55.336 55.803 0.069 0.000 0.917 65 Q CB 0.075 28.877 28.738 0.107 0.000 2.945 65 Q HN 0.330 nan 8.270 nan 0.000 0.448 66 E N 1.053 121.285 120.200 0.054 0.000 2.033 66 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 66 E C 1.448 178.072 176.600 0.039 0.000 1.011 66 E CA 1.869 58.293 56.400 0.040 0.000 0.815 66 E CB -0.346 29.375 29.700 0.036 0.000 0.755 66 E HN 0.745 nan 8.360 nan 0.000 0.451 67 D N -0.641 119.793 120.400 0.057 0.000 2.354 67 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 67 D C 1.323 177.640 176.300 0.028 0.000 0.970 67 D CA 1.051 55.082 54.000 0.051 0.000 0.905 67 D CB -0.299 40.554 40.800 0.088 0.000 0.903 67 D HN 0.373 nan 8.370 nan 0.000 0.508 68 G N -0.733 108.081 108.800 0.023 0.000 2.179 68 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 68 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 68 G C 0.332 175.220 174.900 -0.021 0.000 0.977 68 G CA 0.583 45.684 45.100 0.002 0.000 0.641 68 G HN 1.039 nan 8.290 nan 0.000 0.533 69 V N -2.227 117.664 119.914 -0.038 0.000 2.966 69 V HA 0.862 4.982 4.120 -0.000 0.000 0.317 69 V C 0.060 176.046 176.094 -0.180 0.000 1.070 69 V CA -0.933 61.294 62.300 -0.121 0.000 1.008 69 V CB 1.689 33.405 31.823 -0.178 0.000 1.070 69 V HN 0.334 nan 8.190 nan 0.000 0.457 70 Q N 1.835 121.509 119.800 -0.210 0.000 2.230 70 Q HA 0.520 4.860 4.340 -0.000 0.000 0.253 70 Q C -1.124 174.695 176.000 -0.301 0.000 0.919 70 Q CA -0.514 55.202 55.803 -0.145 0.000 0.908 70 Q CB 1.304 30.016 28.738 -0.043 0.000 1.245 70 Q HN 0.810 nan 8.270 nan 0.000 0.437 71 H N 1.719 120.837 119.070 0.080 0.000 2.727 71 H HA 0.098 4.654 4.556 -0.000 0.000 0.330 71 H C 0.093 175.467 175.328 0.077 0.000 0.986 71 H CA -0.404 55.688 56.048 0.072 0.000 1.251 71 H CB 1.592 31.378 29.762 0.040 0.000 1.493 71 H HN 0.676 nan 8.280 nan 0.000 0.515 72 K N 2.494 123.002 120.400 0.179 0.000 2.304 72 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 72 K C 0.925 177.495 176.600 -0.051 0.000 1.044 72 K CA 1.572 57.856 56.287 -0.005 0.000 0.932 72 K CB 0.314 32.756 32.500 -0.096 0.000 0.735 72 K HN 0.600 nan 8.250 nan 0.000 0.468 73 E N -0.019 120.204 120.200 0.037 0.000 2.204 73 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 73 E C 0.765 177.378 176.600 0.023 0.000 0.989 73 E CA 0.895 57.303 56.400 0.013 0.000 0.824 73 E CB 0.142 29.852 29.700 0.016 0.000 0.756 73 E HN 0.370 nan 8.360 nan 0.000 0.477 74 D N 0.012 120.448 120.400 0.061 0.000 2.328 74 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 74 D C 0.053 176.382 176.300 0.047 0.000 1.072 74 D CA 0.098 54.133 54.000 0.059 0.000 0.850 74 D CB -0.272 40.580 40.800 0.087 0.000 0.922 74 D HN 0.068 nan 8.370 nan 0.000 0.516 75 C N 1.831 121.144 119.300 0.022 0.000 2.629 75 C HA 0.262 4.722 4.460 -0.000 0.000 0.410 75 C C 0.381 175.367 174.990 -0.006 0.000 1.339 75 C CA -0.601 58.426 59.018 0.015 0.000 1.810 75 C CB -1.301 26.387 27.740 -0.087 0.000 2.549 75 C HN 0.167 nan 8.230 nan 0.000 0.589 76 L N 6.459 127.684 121.223 0.003 0.000 2.289 76 L HA 0.446 4.786 4.340 -0.000 0.000 0.285 76 L C 0.248 177.088 176.870 -0.050 0.000 1.049 76 L CA 0.172 54.998 54.840 -0.024 0.000 0.804 76 L CB 0.951 42.973 42.059 -0.061 0.000 1.195 76 L HN 0.650 nan 8.230 nan 0.000 0.428 77 E N 4.780 124.954 120.200 -0.043 0.000 2.101 77 E HA 0.392 4.742 4.350 -0.000 0.000 0.260 77 E C -0.871 175.687 176.600 -0.071 0.000 0.897 77 E CA -0.240 56.135 56.400 -0.043 0.000 0.744 77 E CB 1.496 31.178 29.700 -0.030 0.000 1.140 77 E HN 0.454 nan 8.360 nan 0.000 0.419 78 I N 5.179 125.636 120.570 -0.189 0.000 2.304 78 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 78 I C -0.186 175.884 176.117 -0.077 0.000 1.018 78 I CA -0.342 60.754 61.300 -0.340 0.000 1.260 78 I CB 0.601 38.271 38.000 -0.550 0.000 1.390 78 I HN 0.333 nan 8.210 nan 0.000 0.475 79 I N 6.243 126.874 120.570 0.102 0.000 2.509 79 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 79 I C -0.075 176.147 176.117 0.175 0.000 1.020 79 I CA -0.818 60.560 61.300 0.131 0.000 1.088 79 I CB 1.607 39.729 38.000 0.203 0.000 1.267 79 I HN 0.554 nan 8.210 nan 0.000 0.430 80 N N 2.664 121.427 118.700 0.104 0.000 2.725 80 N HA -0.123 4.617 4.740 -0.000 0.000 0.251 80 N C -2.347 173.218 175.510 0.092 0.000 1.031 80 N CA 0.326 53.436 53.050 0.100 0.000 0.720 80 N CB -1.416 37.161 38.487 0.150 0.000 0.930 80 N HN 0.447 nan 8.380 nan 0.000 0.543 81 P HA 0.212 nan 4.420 nan 0.000 0.272 81 P C -0.124 177.141 177.300 -0.057 0.000 1.240 81 P CA 0.275 63.374 63.100 -0.002 0.000 0.791 81 P CB 1.077 32.704 31.700 -0.122 0.000 0.978 82 K N 1.210 121.544 120.400 -0.110 0.000 2.569 82 K HA 0.362 4.682 4.320 -0.000 0.000 0.259 82 K C -1.347 175.171 176.600 -0.137 0.000 0.932 82 K CA -0.600 55.634 56.287 -0.088 0.000 0.833 82 K CB 1.080 33.587 32.500 0.011 0.000 1.340 82 K HN 0.154 nan 8.250 nan 0.000 0.429 83 F N 4.893 124.858 119.950 0.025 0.000 2.467 83 F HA 0.222 4.749 4.527 -0.000 0.000 0.362 83 F C 1.421 177.212 175.800 -0.016 0.000 1.090 83 F CA -0.121 57.877 58.000 -0.004 0.000 1.202 83 F CB 0.607 39.585 39.000 -0.037 0.000 1.113 83 F HN 0.451 nan 8.300 nan 0.000 0.541 84 I N 0.979 121.642 120.570 0.155 0.000 2.556 84 I HA 0.022 4.192 4.170 -0.000 0.000 0.251 84 I C 0.382 176.531 176.117 0.054 0.000 1.105 84 I CA 0.519 61.866 61.300 0.078 0.000 1.436 84 I CB 0.110 38.138 38.000 0.046 0.000 1.139 84 I HN 0.603 nan 8.210 nan 0.000 0.438 85 E N -0.167 120.063 120.200 0.050 0.000 2.413 85 E HA 0.496 4.846 4.350 -0.000 0.000 0.277 85 E C -0.885 175.648 176.600 -0.112 0.000 0.958 85 E CA -0.721 55.659 56.400 -0.032 0.000 0.779 85 E CB 2.539 32.224 29.700 -0.025 0.000 1.278 85 E HN -0.157 nan 8.360 nan 0.000 0.456 86 T N 0.220 114.610 114.554 -0.273 0.000 2.916 86 T HA 0.776 5.126 4.350 -0.000 0.000 0.305 86 T C -1.007 173.452 174.700 -0.402 0.000 1.119 86 T CA 0.011 61.773 62.100 -0.564 0.000 1.008 86 T CB 1.610 69.704 68.868 -1.291 0.000 1.129 86 T HN 0.900 nan 8.240 nan 0.000 0.480 87 G N 0.447 109.089 108.800 -0.263 0.000 2.673 87 G HA2 0.687 4.647 3.960 -0.000 0.000 0.292 87 G HA3 0.687 4.647 3.960 -0.000 0.000 0.292 87 G C 0.087 175.085 174.900 0.164 0.000 1.450 87 G CA 0.226 45.320 45.100 -0.010 0.000 0.837 87 G HN 1.579 nan 8.290 nan 0.000 0.505 88 G N -0.723 108.172 108.800 0.159 0.000 2.750 88 G HA2 0.399 4.359 3.960 -0.000 0.000 0.228 88 G HA3 0.399 4.359 3.960 -0.000 0.000 0.228 88 G C 0.092 175.094 174.900 0.169 0.000 1.367 88 G CA 0.645 45.831 45.100 0.143 0.000 0.871 88 G HN 2.319 nan 8.290 nan 0.000 0.560 89 S N -1.033 114.719 115.700 0.088 0.000 2.560 89 S HA 0.738 5.208 4.470 -0.000 0.000 0.283 89 S C -0.534 174.081 174.600 0.025 0.000 1.141 89 S CA 0.572 58.784 58.200 0.021 0.000 0.902 89 S CB 0.739 63.932 63.200 -0.013 0.000 1.104 89 S HN 2.061 nan 8.310 nan 0.000 0.454 90 M N 2.665 122.275 119.600 0.016 0.000 2.682 90 M HA 0.653 5.133 4.480 -0.000 0.000 0.272 90 M C -1.806 174.524 176.300 0.050 0.000 1.232 90 M CA -0.988 54.339 55.300 0.045 0.000 0.849 90 M CB 1.768 34.420 32.600 0.087 0.000 1.695 90 M HN 0.426 nan 8.290 nan 0.000 0.481 91 M N 1.993 121.627 119.600 0.057 0.000 2.300 91 M HA 0.512 4.992 4.480 -0.000 0.000 0.348 91 M C -1.724 174.637 176.300 0.103 0.000 1.151 91 M CA -0.269 55.065 55.300 0.056 0.000 1.046 91 M CB 0.854 33.463 32.600 0.016 0.000 1.647 91 M HN 0.805 nan 8.290 nan 0.000 0.451 92 Y N 1.100 121.392 120.300 -0.013 0.000 2.396 92 Y HA 0.351 4.901 4.550 -0.000 0.000 0.332 92 Y C -0.340 175.543 175.900 -0.029 0.000 1.034 92 Y CA -0.921 57.166 58.100 -0.021 0.000 1.057 92 Y CB 1.672 40.120 38.460 -0.020 0.000 1.220 92 Y HN 0.663 nan 8.280 nan 0.000 0.440 93 K N 4.625 124.910 120.400 -0.192 0.000 2.339 93 K HA 0.266 4.586 4.320 -0.000 0.000 0.286 93 K C -0.888 175.717 176.600 0.008 0.000 1.050 93 K CA 0.092 56.328 56.287 -0.085 0.000 0.956 93 K CB 0.548 32.954 32.500 -0.156 0.000 0.990 93 K HN 0.738 nan 8.250 nan 0.000 0.475 94 E N 1.678 121.848 120.200 -0.050 0.000 2.320 94 E HA 0.527 4.877 4.350 -0.000 0.000 0.264 94 E C -0.458 175.858 176.600 -0.474 0.000 0.923 94 E CA -1.261 54.991 56.400 -0.248 0.000 0.796 94 E CB 2.021 31.483 29.700 -0.397 0.000 1.262 94 E HN 0.748 nan 8.360 nan 0.000 0.428 95 G N -0.399 108.114 108.800 -0.479 0.000 2.818 95 G HA2 0.598 4.558 3.960 -0.000 0.000 0.286 95 G HA3 0.598 4.558 3.960 -0.000 0.000 0.286 95 G C -1.574 173.092 174.900 -0.390 0.000 1.364 95 G CA -0.467 44.406 45.100 -0.378 0.000 0.938 95 G HN 0.572 nan 8.290 nan 0.000 0.490 96 C N 0.251 119.521 119.300 -0.051 0.000 3.146 96 C HA 0.368 4.828 4.460 -0.000 0.000 0.405 96 C C 1.395 176.509 174.990 0.206 0.000 1.012 96 C CA -0.625 58.504 59.018 0.185 0.000 1.217 96 C CB 0.094 28.162 27.740 0.547 0.000 1.599 96 C HN 0.761 nan 8.230 nan 0.000 0.567 97 L N 3.015 124.346 121.223 0.179 0.000 2.261 97 L HA -0.051 4.289 4.340 -0.000 0.000 0.216 97 L C 2.155 179.183 176.870 0.263 0.000 1.114 97 L CA 1.510 56.453 54.840 0.171 0.000 0.777 97 L CB -0.193 41.931 42.059 0.108 0.000 0.910 97 L HN 0.803 nan 8.230 nan 0.000 0.440 98 S N -1.179 114.691 115.700 0.285 0.000 2.593 98 S HA 0.091 4.561 4.470 -0.000 0.000 0.217 98 S C 0.721 175.554 174.600 0.389 0.000 0.966 98 S CA 0.108 58.513 58.200 0.342 0.000 0.914 98 S CB 0.413 63.760 63.200 0.245 0.000 0.776 98 S HN 0.131 nan 8.310 nan 0.000 0.523 99 V N 3.224 123.336 119.914 0.330 0.000 2.575 99 V HA 0.240 4.360 4.120 -0.000 0.000 0.281 99 V C -2.660 173.545 176.094 0.186 0.000 1.087 99 V CA -1.799 60.665 62.300 0.273 0.000 1.193 99 V CB 0.423 32.426 31.823 0.300 0.000 1.426 99 V HN 0.133 nan 8.190 nan 0.000 0.623 100 P HA 0.147 nan 4.420 nan 0.000 0.264 100 P C 1.097 178.408 177.300 0.018 0.000 1.183 100 P CA 1.796 64.910 63.100 0.025 0.000 0.763 100 P CB 1.151 32.826 31.700 -0.041 0.000 0.807 101 G N 2.025 110.808 108.800 -0.028 0.000 2.225 101 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 101 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 101 G C -0.307 174.592 174.900 -0.002 0.000 0.988 101 G CA -0.057 45.072 45.100 0.047 0.000 0.625 101 G HN 0.576 nan 8.290 nan 0.000 0.527 102 F N 1.489 121.240 119.950 -0.330 0.000 2.458 102 F HA 0.774 5.300 4.527 -0.000 0.000 0.336 102 F C -0.720 174.808 175.800 -0.452 0.000 1.114 102 F CA -1.866 56.025 58.000 -0.180 0.000 0.987 102 F CB 1.094 40.160 39.000 0.110 0.000 1.130 102 F HN 0.058 nan 8.300 nan 0.000 0.458 103 Y N 3.634 123.537 120.300 -0.662 0.000 2.421 103 Y HA 0.577 5.127 4.550 -0.000 0.000 0.339 103 Y C -0.611 174.881 175.900 -0.680 0.000 0.996 103 Y CA -0.921 56.892 58.100 -0.478 0.000 1.046 103 Y CB 2.011 40.323 38.460 -0.246 0.000 1.226 103 Y HN 0.569 nan 8.280 nan 0.000 0.445 104 E N 0.978 121.055 120.200 -0.204 0.000 2.412 104 E HA 0.348 4.698 4.350 -0.000 0.000 0.279 104 E C -1.645 174.999 176.600 0.073 0.000 0.984 104 E CA -0.846 55.508 56.400 -0.077 0.000 0.788 104 E CB 1.520 31.215 29.700 -0.008 0.000 1.277 104 E HN 0.608 nan 8.360 nan 0.000 0.455 105 E N 0.970 121.200 120.200 0.051 0.000 2.344 105 E HA 0.389 4.739 4.350 -0.000 0.000 0.270 105 E C -0.623 176.038 176.600 0.102 0.000 1.021 105 E CA -0.315 56.118 56.400 0.054 0.000 0.887 105 E CB 1.265 30.975 29.700 0.016 0.000 0.997 105 E HN 0.171 nan 8.360 nan 0.000 0.429 106 V N 2.621 122.605 119.914 0.117 0.000 2.823 106 V HA 0.171 4.291 4.120 -0.000 0.000 0.312 106 V C -0.171 175.961 176.094 0.063 0.000 1.072 106 V CA -0.890 61.476 62.300 0.110 0.000 0.937 106 V CB 1.967 33.891 31.823 0.168 0.000 1.013 106 V HN 0.670 nan 8.190 nan 0.000 0.430 107 E N 3.927 124.132 120.200 0.008 0.000 2.259 107 E HA 0.422 4.771 4.350 -0.000 0.000 0.281 107 E C -0.734 175.805 176.600 -0.101 0.000 1.037 107 E CA -0.522 55.852 56.400 -0.042 0.000 0.854 107 E CB 0.573 30.226 29.700 -0.079 0.000 1.051 107 E HN 0.449 nan 8.360 nan 0.000 0.409 108 R N 3.217 123.661 120.500 -0.093 0.000 2.867 108 R HA 0.343 4.683 4.340 -0.000 0.000 0.268 108 R C -0.740 175.470 176.300 -0.149 0.000 1.014 108 R CA -0.911 55.107 56.100 -0.137 0.000 0.946 108 R CB 0.789 31.080 30.300 -0.015 0.000 1.208 108 R HN 0.493 nan 8.270 nan 0.000 0.477 109 F N 1.542 121.477 119.950 -0.026 0.000 2.518 109 F HA 0.010 4.537 4.527 -0.000 0.000 0.359 109 F C 2.055 177.851 175.800 -0.006 0.000 1.118 109 F CA 0.180 58.162 58.000 -0.029 0.000 1.287 109 F CB 0.843 39.804 39.000 -0.065 0.000 1.132 109 F HN 0.585 nan 8.300 nan 0.000 0.587 110 E N 0.938 121.257 120.200 0.199 0.000 2.385 110 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 110 E C 0.104 176.768 176.600 0.105 0.000 1.013 110 E CA 0.333 56.805 56.400 0.120 0.000 0.866 110 E CB 0.441 30.198 29.700 0.095 0.000 0.832 110 E HN 0.497 nan 8.360 nan 0.000 0.500 111 K N 1.082 121.555 120.400 0.121 0.000 2.513 111 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 111 K C -1.402 175.231 176.600 0.055 0.000 0.939 111 K CA -0.767 55.566 56.287 0.076 0.000 0.793 111 K CB 2.487 35.018 32.500 0.051 0.000 1.241 111 K HN 0.061 nan 8.250 nan 0.000 0.431 112 V N -0.551 119.407 119.914 0.074 0.000 3.114 112 V HA 0.683 4.803 4.120 -0.000 0.000 0.308 112 V C -1.621 174.538 176.094 0.109 0.000 1.168 112 V CA -0.920 61.438 62.300 0.098 0.000 1.015 112 V CB 2.054 34.031 31.823 0.257 0.000 1.050 112 V HN 0.800 nan 8.190 nan 0.000 0.433 113 K N 2.790 123.269 120.400 0.132 0.000 2.541 113 K HA 0.700 5.020 4.320 -0.000 0.000 0.250 113 K C -1.248 175.416 176.600 0.106 0.000 0.950 113 K CA -0.633 55.711 56.287 0.094 0.000 0.805 113 K CB 1.873 34.406 32.500 0.056 0.000 1.166 113 K HN 0.967 nan 8.250 nan 0.000 0.430 114 I N -0.514 120.091 120.570 0.057 0.000 2.957 114 I HA 0.586 4.756 4.170 -0.000 0.000 0.310 114 I C -0.834 175.327 176.117 0.073 0.000 1.063 114 I CA -0.840 60.454 61.300 -0.010 0.000 1.033 114 I CB 2.124 40.031 38.000 -0.154 0.000 1.230 114 I HN 0.554 nan 8.210 nan 0.000 0.447 115 E N 2.603 122.837 120.200 0.056 0.000 2.238 115 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 115 E C -1.890 174.785 176.600 0.125 0.000 0.887 115 E CA -0.549 55.870 56.400 0.032 0.000 0.769 115 E CB 2.134 31.830 29.700 -0.007 0.000 1.187 115 E HN 0.706 nan 8.360 nan 0.000 0.416 116 Y N 0.135 120.415 120.300 -0.032 0.000 2.914 116 Y HA 0.418 4.968 4.550 -0.000 0.000 0.327 116 Y C -1.653 174.251 175.900 0.007 0.000 1.440 116 Y CA -1.052 57.040 58.100 -0.013 0.000 1.086 116 Y CB 0.968 39.413 38.460 -0.025 0.000 1.544 116 Y HN 0.364 nan 8.280 nan 0.000 0.442 117 Q N 1.491 121.435 119.800 0.240 0.000 2.375 117 Q HA 0.378 4.718 4.340 -0.000 0.000 0.271 117 Q C -1.149 175.035 176.000 0.306 0.000 1.074 117 Q CA -1.122 54.750 55.803 0.114 0.000 0.808 117 Q CB 2.883 31.680 28.738 0.098 0.000 1.327 117 Q HN 0.797 nan 8.270 nan 0.000 0.441 118 N N -0.045 118.751 118.700 0.160 0.000 2.418 118 N HA 0.171 4.911 4.740 -0.000 0.000 0.283 118 N C 0.618 176.214 175.510 0.144 0.000 1.267 118 N CA -0.687 52.472 53.050 0.182 0.000 0.975 118 N CB 0.785 39.350 38.487 0.131 0.000 1.167 118 N HN 0.586 nan 8.380 nan 0.000 0.581 119 R N -0.943 119.519 120.500 -0.064 0.000 2.341 119 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 119 R C 0.122 176.375 176.300 -0.078 0.000 1.082 119 R CA 1.238 57.278 56.100 -0.100 0.000 1.017 119 R CB -0.612 29.380 30.300 -0.513 0.000 0.860 119 R HN 0.550 nan 8.270 nan 0.000 0.473 120 F N 0.276 120.330 119.950 0.173 0.000 2.647 120 F HA 0.463 4.990 4.527 -0.000 0.000 0.300 120 F C 1.100 176.795 175.800 -0.174 0.000 1.106 120 F CA 0.043 58.088 58.000 0.075 0.000 1.313 120 F CB 0.936 39.945 39.000 0.015 0.000 1.007 120 F HN 0.169 nan 8.300 nan 0.000 0.536 121 A N -0.235 122.354 122.820 -0.385 0.000 2.979 121 A HA -0.279 4.041 4.320 -0.000 0.000 0.260 121 A C 0.375 177.730 177.584 -0.382 0.000 1.282 121 A CA 0.748 52.207 52.037 -0.963 0.000 0.971 121 A CB -2.339 16.000 19.000 -1.102 0.000 1.124 121 A HN 0.519 nan 8.150 nan 0.000 0.826 122 E N 0.353 120.465 120.200 -0.147 0.000 2.257 122 E HA 0.380 4.730 4.350 -0.000 0.000 0.278 122 E C 0.145 176.661 176.600 -0.140 0.000 1.049 122 E CA -0.350 55.991 56.400 -0.098 0.000 0.876 122 E CB 1.135 30.827 29.700 -0.014 0.000 1.035 122 E HN 0.325 nan 8.360 nan 0.000 0.419 123 V N 4.815 124.637 119.914 -0.153 0.000 2.655 123 V HA 0.007 4.127 4.120 -0.000 0.000 0.300 123 V C 0.411 176.347 176.094 -0.262 0.000 1.044 123 V CA 0.391 62.578 62.300 -0.189 0.000 1.095 123 V CB 0.277 32.020 31.823 -0.134 0.000 0.952 123 V HN 0.576 nan 8.190 nan 0.000 0.485 124 K N 3.452 123.575 120.400 -0.462 0.000 2.477 124 K HA 0.711 5.031 4.320 -0.000 0.000 0.255 124 K C -1.408 174.900 176.600 -0.487 0.000 0.952 124 K CA -0.706 55.248 56.287 -0.554 0.000 0.826 124 K CB 2.591 34.524 32.500 -0.946 0.000 1.331 124 K HN 0.340 nan 8.250 nan 0.000 0.437 125 V N 2.449 122.218 119.914 -0.242 0.000 2.540 125 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 125 V C -1.083 175.012 176.094 0.002 0.000 1.035 125 V CA -0.956 61.288 62.300 -0.093 0.000 0.873 125 V CB 1.854 33.645 31.823 -0.054 0.000 0.992 125 V HN 0.597 nan 8.190 nan 0.000 0.428 126 L N 4.458 125.739 121.223 0.097 0.000 2.438 126 L HA 0.646 4.986 4.340 -0.000 0.000 0.270 126 L C -0.483 176.440 176.870 0.088 0.000 0.972 126 L CA -0.045 54.870 54.840 0.126 0.000 0.831 126 L CB 2.154 44.361 42.059 0.246 0.000 1.273 126 L HN 0.711 nan 8.230 nan 0.000 0.405 127 E N 3.602 123.839 120.200 0.063 0.000 2.191 127 E HA 0.813 5.163 4.350 -0.000 0.000 0.278 127 E C -0.936 175.695 176.600 0.052 0.000 0.972 127 E CA -0.641 55.791 56.400 0.053 0.000 0.804 127 E CB 1.797 31.520 29.700 0.038 0.000 1.110 127 E HN 0.761 nan 8.360 nan 0.000 0.394 128 A N 1.923 124.776 122.820 0.055 0.000 2.556 128 A HA 0.804 5.124 4.320 -0.000 0.000 0.294 128 A C -0.932 176.680 177.584 0.046 0.000 1.091 128 A CA -0.634 51.430 52.037 0.046 0.000 0.704 128 A CB 1.789 20.815 19.000 0.043 0.000 1.300 128 A HN 0.609 nan 8.150 nan 0.000 0.406 129 S N -0.144 115.576 115.700 0.032 0.000 2.656 129 S HA 0.809 5.279 4.470 -0.000 0.000 0.273 129 S C -0.099 174.507 174.600 0.009 0.000 1.168 129 S CA 0.121 58.341 58.200 0.032 0.000 0.817 129 S CB 0.836 64.059 63.200 0.038 0.000 1.146 129 S HN 1.221 nan 8.310 nan 0.000 0.475 130 E N -0.826 119.381 120.200 0.011 0.000 3.365 130 E HA -0.297 4.053 4.350 -0.000 0.000 0.286 130 E C 0.837 177.350 176.600 -0.145 0.000 1.466 130 E CA 0.838 57.236 56.400 -0.003 0.000 1.995 130 E CB -1.050 28.676 29.700 0.043 0.000 1.981 130 E HN 0.575 nan 8.360 nan 0.000 0.495 131 L N 0.582 121.723 121.223 -0.137 0.000 2.013 131 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 131 L C 2.413 179.168 176.870 -0.192 0.000 1.073 131 L CA 2.475 57.163 54.840 -0.254 0.000 0.753 131 L CB -0.780 41.245 42.059 -0.057 0.000 0.890 131 L HN 0.570 nan 8.230 nan 0.000 0.432 132 L N -0.211 120.960 121.223 -0.087 0.000 2.042 132 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 132 L C 2.489 179.331 176.870 -0.046 0.000 1.076 132 L CA 2.160 56.968 54.840 -0.053 0.000 0.749 132 L CB -1.111 40.939 42.059 -0.016 0.000 0.893 132 L HN 0.309 nan 8.230 nan 0.000 0.432 133 A N -1.312 121.486 122.820 -0.037 0.000 1.933 133 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 133 A C 2.251 179.834 177.584 -0.003 0.000 1.175 133 A CA 1.903 53.949 52.037 0.015 0.000 0.628 133 A CB -1.029 17.992 19.000 0.036 0.000 0.814 133 A HN 0.321 nan 8.150 nan 0.000 0.444 134 V N -0.219 119.612 119.914 -0.138 0.000 2.307 134 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 134 V C 3.066 179.111 176.094 -0.082 0.000 1.045 134 V CA 1.906 64.092 62.300 -0.190 0.000 1.024 134 V CB -1.248 30.227 31.823 -0.580 0.000 0.651 134 V HN 0.608 nan 8.190 nan 0.000 0.449 135 A N -0.125 122.630 122.820 -0.109 0.000 1.902 135 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 135 A C 2.199 179.808 177.584 0.041 0.000 1.181 135 A CA 1.977 53.983 52.037 -0.051 0.000 0.623 135 A CB -0.577 18.381 19.000 -0.070 0.000 0.818 135 A HN 0.499 nan 8.150 nan 0.000 0.443 136 I N -0.617 119.971 120.570 0.031 0.000 2.163 136 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 136 I C 2.849 179.052 176.117 0.144 0.000 1.085 136 I CA 1.792 63.120 61.300 0.047 0.000 1.347 136 I CB -0.458 37.560 38.000 0.031 0.000 1.044 136 I HN 0.463 nan 8.210 nan 0.000 0.408 137 Q N -0.617 119.315 119.800 0.220 0.000 2.084 137 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 137 Q C 2.117 178.238 176.000 0.202 0.000 0.978 137 Q CA 1.881 57.864 55.803 0.300 0.000 0.844 137 Q CB -0.313 28.571 28.738 0.244 0.000 0.898 137 Q HN 0.590 nan 8.270 nan 0.000 0.426 138 H N 0.620 119.720 119.070 0.049 0.000 2.293 138 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 138 H C 1.883 177.219 175.328 0.014 0.000 1.082 138 H CA 1.549 57.597 56.048 -0.001 0.000 1.308 138 H CB 0.364 30.110 29.762 -0.027 0.000 1.375 138 H HN 0.089 nan 8.280 nan 0.000 0.495 139 E N 0.536 120.905 120.200 0.282 0.000 2.077 139 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 139 E C 2.515 179.210 176.600 0.158 0.000 0.989 139 E CA 1.033 57.594 56.400 0.269 0.000 0.800 139 E CB -0.218 29.589 29.700 0.178 0.000 0.746 139 E HN 0.626 nan 8.360 nan 0.000 0.452 140 I N 1.398 122.034 120.570 0.109 0.000 2.361 140 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 140 I C 1.760 177.935 176.117 0.097 0.000 1.133 140 I CA 0.938 62.294 61.300 0.093 0.000 1.413 140 I CB -0.166 37.894 38.000 0.099 0.000 1.073 140 I HN -0.050 nan 8.210 nan 0.000 0.424 141 D N 0.013 120.441 120.400 0.046 0.000 2.144 141 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 141 D C 2.109 178.377 176.300 -0.053 0.000 0.984 141 D CA 1.197 55.176 54.000 -0.034 0.000 0.834 141 D CB -0.274 40.434 40.800 -0.153 0.000 0.955 141 D HN 0.347 nan 8.370 nan 0.000 0.465 142 H N 0.267 119.329 119.070 -0.014 0.000 2.387 142 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 142 H C 2.270 177.605 175.328 0.011 0.000 1.099 142 H CA 0.678 56.724 56.048 -0.005 0.000 1.315 142 H CB -0.291 29.478 29.762 0.012 0.000 1.380 142 H HN 0.220 nan 8.280 nan 0.000 0.513 143 L N 0.459 121.768 121.223 0.144 0.000 2.265 143 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 143 L C 1.010 177.921 176.870 0.067 0.000 1.117 143 L CA 0.876 55.768 54.840 0.085 0.000 0.782 143 L CB -0.248 41.849 42.059 0.062 0.000 0.914 143 L HN 0.205 nan 8.230 nan 0.000 0.441 144 N N 0.116 118.856 118.700 0.066 0.000 2.251 144 N HA 0.120 4.860 4.740 -0.000 0.000 0.217 144 N C 1.155 176.690 175.510 0.041 0.000 1.124 144 N CA 0.810 53.890 53.050 0.051 0.000 0.843 144 N CB 1.043 39.562 38.487 0.054 0.000 1.024 144 N HN 0.315 nan 8.380 nan 0.000 0.501 145 G N 0.278 109.111 108.800 0.055 0.000 2.176 145 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 145 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 145 G C -0.228 174.690 174.900 0.031 0.000 1.024 145 G CA 0.187 45.320 45.100 0.054 0.000 0.755 145 G HN 0.193 nan 8.290 nan 0.000 0.507 146 V N 0.901 120.811 119.914 -0.007 0.000 2.483 146 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 146 V C 0.669 176.659 176.094 -0.174 0.000 1.035 146 V CA -0.772 61.488 62.300 -0.067 0.000 0.896 146 V CB 1.830 33.611 31.823 -0.069 0.000 0.986 146 V HN 0.313 nan 8.190 nan 0.000 0.447 147 L N 3.705 124.837 121.223 -0.152 0.000 2.330 147 L HA 0.462 4.802 4.340 -0.000 0.000 0.271 147 L C 1.094 177.844 176.870 -0.200 0.000 1.013 147 L CA -0.668 54.053 54.840 -0.198 0.000 0.816 147 L CB 1.555 43.550 42.059 -0.108 0.000 1.287 147 L HN 0.805 nan 8.230 nan 0.000 0.435 148 F N 1.112 120.892 119.950 -0.283 0.000 2.333 148 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 148 F C 1.709 177.421 175.800 -0.148 0.000 1.083 148 F CA 0.893 58.795 58.000 -0.164 0.000 1.395 148 F CB -1.024 37.971 39.000 -0.009 0.000 1.056 148 F HN 0.200 nan 8.300 nan 0.000 0.529 149 V N -1.869 117.438 119.914 -1.011 0.000 3.141 149 V HA -0.110 4.010 4.120 -0.000 0.000 0.265 149 V C 1.335 177.109 176.094 -0.533 0.000 1.126 149 V CA 1.682 63.383 62.300 -0.999 0.000 1.141 149 V CB -0.938 29.916 31.823 -1.615 0.000 0.743 149 V HN 0.198 nan 8.190 nan 0.000 0.492 150 D N 1.024 121.219 120.400 -0.341 0.000 2.289 150 D HA 0.016 4.656 4.640 -0.000 0.000 0.207 150 D C 1.766 177.989 176.300 -0.128 0.000 0.966 150 D CA 0.977 54.864 54.000 -0.189 0.000 0.868 150 D CB -0.047 40.678 40.800 -0.126 0.000 0.943 150 D HN 0.510 nan 8.370 nan 0.000 0.514 151 K N 0.163 120.496 120.400 -0.113 0.000 2.446 151 K HA 0.220 4.540 4.320 -0.000 0.000 0.203 151 K C 0.226 176.806 176.600 -0.034 0.000 1.027 151 K CA -0.124 56.130 56.287 -0.056 0.000 1.166 151 K CB 0.631 33.116 32.500 -0.024 0.000 0.869 151 K HN 0.049 nan 8.250 nan 0.000 0.504 152 L N 1.657 122.844 121.223 -0.061 0.000 2.395 152 L HA 0.132 4.472 4.340 -0.000 0.000 0.269 152 L C 0.907 177.771 176.870 -0.010 0.000 1.133 152 L CA -0.518 54.312 54.840 -0.018 0.000 0.812 152 L CB 1.086 43.126 42.059 -0.033 0.000 1.125 152 L HN 0.141 nan 8.230 nan 0.000 0.452 153 S N 1.645 117.353 115.700 0.013 0.000 2.589 153 S HA 0.181 4.651 4.470 -0.000 0.000 0.265 153 S C 1.257 175.865 174.600 0.015 0.000 1.342 153 S CA -0.609 57.597 58.200 0.010 0.000 1.005 153 S CB 0.740 63.950 63.200 0.016 0.000 0.909 153 S HN 0.524 nan 8.310 nan 0.000 0.555 154 I N 0.383 120.959 120.570 0.011 0.000 2.194 154 I HA -0.196 3.974 4.170 -0.000 0.000 0.246 154 I C 2.381 178.513 176.117 0.026 0.000 1.093 154 I CA 1.322 62.631 61.300 0.014 0.000 1.355 154 I CB -0.525 37.481 38.000 0.010 0.000 1.046 154 I HN 0.600 nan 8.210 nan 0.000 0.413 155 L N 0.861 122.101 121.223 0.030 0.000 2.027 155 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 155 L C 2.372 179.280 176.870 0.062 0.000 1.074 155 L CA 1.927 56.790 54.840 0.039 0.000 0.745 155 L CB -0.594 41.485 42.059 0.034 0.000 0.898 155 L HN 0.010 nan 8.230 nan 0.000 0.433 156 K N -0.286 120.159 120.400 0.075 0.000 2.217 156 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 156 K C 2.223 178.915 176.600 0.153 0.000 1.051 156 K CA 1.077 57.441 56.287 0.127 0.000 0.952 156 K CB -0.415 32.163 32.500 0.129 0.000 0.736 156 K HN 0.365 nan 8.250 nan 0.000 0.453 157 R N 1.235 121.787 120.500 0.086 0.000 2.148 157 R HA -0.075 4.265 4.340 -0.000 0.000 0.227 157 R C 1.597 177.957 176.300 0.100 0.000 1.103 157 R CA 1.136 57.276 56.100 0.067 0.000 0.983 157 R CB 0.215 30.527 30.300 0.019 0.000 0.874 157 R HN -0.089 nan 8.270 nan 0.000 0.451 158 K N 0.695 121.140 120.400 0.076 0.000 2.116 158 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 158 K C 1.791 178.424 176.600 0.056 0.000 1.052 158 K CA 1.103 57.420 56.287 0.050 0.000 0.952 158 K CB -0.210 32.312 32.500 0.036 0.000 0.729 158 K HN 0.197 nan 8.250 nan 0.000 0.446 159 K N 0.371 120.837 120.400 0.109 0.000 2.209 159 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 159 K C 2.020 178.719 176.600 0.165 0.000 1.048 159 K CA 0.848 57.222 56.287 0.146 0.000 0.940 159 K CB -0.125 32.498 32.500 0.205 0.000 0.729 159 K HN 0.082 nan 8.250 nan 0.000 0.451 160 F N 1.630 121.541 119.950 -0.064 0.000 2.128 160 F HA -0.069 4.458 4.527 -0.000 0.000 0.295 160 F C 1.639 177.241 175.800 -0.330 0.000 1.100 160 F CA 1.301 59.027 58.000 -0.458 0.000 1.260 160 F CB 0.130 38.639 39.000 -0.818 0.000 1.009 160 F HN 0.048 nan 8.300 nan 0.000 0.476 161 E N 0.398 120.388 120.200 -0.349 0.000 2.268 161 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 161 E C 1.966 178.404 176.600 -0.271 0.000 0.995 161 E CA 0.904 57.081 56.400 -0.372 0.000 0.836 161 E CB -0.166 29.457 29.700 -0.127 0.000 0.763 161 E HN 0.457 nan 8.360 nan 0.000 0.491 162 K N 1.542 121.839 120.400 -0.171 0.000 2.021 162 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 162 K C 1.445 177.976 176.600 -0.115 0.000 1.047 162 K CA 0.980 57.208 56.287 -0.099 0.000 0.943 162 K CB 0.135 32.618 32.500 -0.028 0.000 0.725 162 K HN -0.008 nan 8.250 nan 0.000 0.439 163 E N 1.176 121.308 120.200 -0.112 0.000 2.533 163 E HA -0.077 4.273 4.350 -0.000 0.000 0.201 163 E C 0.504 176.998 176.600 -0.176 0.000 1.097 163 E CA -0.173 56.184 56.400 -0.071 0.000 0.887 163 E CB 0.111 29.854 29.700 0.071 0.000 0.855 163 E HN 0.174 nan 8.360 nan 0.000 0.540 164 L N 0.000 121.046 121.223 -0.294 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.651 54.840 -0.315 0.000 0.813 164 L CB 0.000 41.772 42.059 -0.479 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502