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 1kk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREV 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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.626 32.600 0.042 0.000 1.302 2 G N 2.084 110.941 108.800 0.095 0.000 2.746 2 G HA2 0.019 3.979 3.960 0.001 0.000 0.685 2 G HA3 0.019 3.979 3.960 0.001 0.000 0.685 2 G C -3.145 171.870 174.900 0.190 0.000 1.350 2 G CA -0.868 44.317 45.100 0.142 0.000 0.837 2 G HN 0.605 nan 8.290 nan 0.000 0.564 3 P HA 0.428 nan 4.420 nan 0.000 0.280 3 P C -0.623 176.857 177.300 0.301 0.000 1.272 3 P CA -0.891 62.375 63.100 0.276 0.000 0.819 3 P CB 0.907 32.804 31.700 0.329 0.000 1.122 4 N N 1.965 120.793 118.700 0.213 0.000 2.402 4 N HA 0.070 4.811 4.740 0.001 0.000 0.252 4 N C -1.477 174.060 175.510 0.045 0.000 1.118 4 N CA -2.129 50.991 53.050 0.116 0.000 0.945 4 N CB 0.168 38.707 38.487 0.085 0.000 1.147 4 N HN 0.157 nan 8.380 nan 0.000 0.495 5 P HA -0.151 nan 4.420 nan 0.000 0.225 5 P C 0.844 177.911 177.300 -0.387 0.000 1.141 5 P CA 1.050 63.672 63.100 -0.796 0.000 0.774 5 P CB 0.210 31.120 31.700 -1.316 0.000 0.760 6 M N -1.665 117.855 119.600 -0.135 0.000 2.495 6 M HA 0.091 4.572 4.480 0.001 0.000 0.237 6 M C 0.825 177.150 176.300 0.042 0.000 1.131 6 M CA 0.220 55.488 55.300 -0.054 0.000 1.032 6 M CB -0.194 32.383 32.600 -0.038 0.000 1.513 6 M HN -0.089 nan 8.290 nan 0.000 0.488 7 K N 1.116 121.596 120.400 0.133 0.000 2.276 7 K HA 0.271 4.592 4.320 0.001 0.000 0.285 7 K C 0.962 177.650 176.600 0.147 0.000 1.062 7 K CA -0.179 56.197 56.287 0.149 0.000 0.918 7 K CB 1.519 34.118 32.500 0.166 0.000 1.055 7 K HN 0.142 nan 8.250 nan 0.000 0.477 8 M N 2.100 121.728 119.600 0.047 0.000 2.065 8 M HA -0.181 4.299 4.480 0.001 0.000 0.259 8 M C 0.045 176.120 176.300 -0.376 0.000 1.069 8 M CA 1.851 57.066 55.300 -0.142 0.000 1.110 8 M CB -0.046 32.449 32.600 -0.176 0.000 1.328 8 M HN 0.481 nan 8.290 nan 0.000 0.405 9 Y N -0.638 119.657 120.300 -0.009 0.000 2.841 9 Y HA 0.222 4.772 4.550 0.001 0.000 0.329 9 Y C -1.767 174.065 175.900 -0.113 0.000 1.062 9 Y CA -2.289 55.766 58.100 -0.074 0.000 1.281 9 Y CB -0.219 38.219 38.460 -0.037 0.000 1.147 9 Y HN 0.112 nan 8.280 nan 0.000 0.521 10 P HA -0.206 nan 4.420 nan 0.000 0.212 10 P C 0.107 177.357 177.300 -0.085 0.000 1.178 10 P CA 1.453 64.430 63.100 -0.206 0.000 0.915 10 P CB 0.406 31.706 31.700 -0.668 0.000 0.788 11 I N 0.207 120.710 120.570 -0.111 0.000 2.496 11 I HA 0.027 4.197 4.170 0.001 0.000 0.285 11 I C 1.034 177.143 176.117 -0.014 0.000 1.080 11 I CA -0.085 61.181 61.300 -0.058 0.000 1.404 11 I CB 0.231 38.183 38.000 -0.080 0.000 1.403 11 I HN -0.038 nan 8.210 nan 0.000 0.539 12 E N 3.882 124.077 120.200 -0.009 0.000 2.349 12 E HA 0.288 4.638 4.350 0.001 0.000 0.265 12 E C 0.655 177.244 176.600 -0.019 0.000 1.064 12 E CA 0.061 56.457 56.400 -0.006 0.000 0.886 12 E CB 0.968 30.667 29.700 -0.002 0.000 1.036 12 E HN 0.892 nan 8.360 nan 0.000 0.413 13 G N 2.941 111.722 108.800 -0.031 0.000 2.338 13 G HA2 -0.270 3.690 3.960 0.001 0.000 0.296 13 G HA3 -0.270 3.690 3.960 0.001 0.000 0.296 13 G C -0.215 174.662 174.900 -0.039 0.000 1.040 13 G CA 0.507 45.584 45.100 -0.039 0.000 1.004 13 G HN 0.467 nan 8.290 nan 0.000 0.509 14 N N -0.497 118.176 118.700 -0.045 0.000 3.112 14 N HA 0.085 4.825 4.740 0.001 0.000 0.231 14 N C 0.539 176.051 175.510 0.003 0.000 1.385 14 N CA -0.528 52.509 53.050 -0.022 0.000 0.790 14 N CB 0.476 38.958 38.487 -0.008 0.000 1.563 14 N HN 0.286 nan 8.380 nan 0.000 0.613 15 K N 0.498 120.850 120.400 -0.080 0.000 2.469 15 K HA 0.081 4.402 4.320 0.001 0.000 0.201 15 K C 1.335 178.077 176.600 0.236 0.000 1.028 15 K CA 0.034 56.218 56.287 -0.172 0.000 1.170 15 K CB 0.524 32.819 32.500 -0.342 0.000 0.874 15 K HN 0.393 nan 8.250 nan 0.000 0.507 16 S N -0.167 115.631 115.700 0.164 0.000 2.452 16 S HA 0.045 4.515 4.470 0.001 0.000 0.225 16 S C 0.715 175.357 174.600 0.070 0.000 1.057 16 S CA -0.142 58.117 58.200 0.097 0.000 0.949 16 S CB 0.351 63.566 63.200 0.025 0.000 0.836 16 S HN -0.049 nan 8.310 nan 0.000 0.518 17 V N 4.441 124.393 119.914 0.063 0.000 2.461 17 V HA 0.446 4.566 4.120 0.001 0.000 0.275 17 V C -0.322 175.744 176.094 -0.048 0.000 1.047 17 V CA -0.473 61.828 62.300 0.002 0.000 0.955 17 V CB 0.762 32.534 31.823 -0.085 0.000 0.988 17 V HN 0.676 nan 8.190 nan 0.000 0.471 18 Q N 4.368 124.130 119.800 -0.063 0.000 2.359 18 Q HA 0.546 4.886 4.340 0.001 0.000 0.274 18 Q C -1.476 174.496 176.000 -0.046 0.000 1.074 18 Q CA -0.772 54.905 55.803 -0.210 0.000 0.810 18 Q CB 2.189 30.779 28.738 -0.247 0.000 1.342 18 Q HN 0.533 nan 8.270 nan 0.000 0.427 19 F N 2.378 122.274 119.950 -0.090 0.000 2.445 19 F HA 0.221 4.749 4.527 0.001 0.000 0.359 19 F C 1.351 177.107 175.800 -0.073 0.000 1.101 19 F CA -0.699 57.268 58.000 -0.056 0.000 1.177 19 F CB 0.865 39.806 39.000 -0.099 0.000 1.110 19 F HN 0.574 nan 8.300 nan 0.000 0.522 20 I N 2.964 123.636 120.570 0.170 0.000 2.315 20 I HA -0.246 3.924 4.170 0.001 0.000 0.248 20 I C 2.545 178.685 176.117 0.039 0.000 1.117 20 I CA 0.830 62.180 61.300 0.085 0.000 1.404 20 I CB -0.394 37.640 38.000 0.056 0.000 1.071 20 I HN 0.617 nan 8.210 nan 0.000 0.419 21 K N 1.243 121.631 120.400 -0.020 0.000 2.032 21 K HA -0.225 4.095 4.320 0.001 0.000 0.218 21 K C -0.339 176.243 176.600 -0.031 0.000 1.054 21 K CA 2.363 58.615 56.287 -0.058 0.000 0.941 21 K CB -1.307 31.106 32.500 -0.144 0.000 0.720 21 K HN 0.158 nan 8.250 nan 0.000 0.449 22 P HA -0.193 nan 4.420 nan 0.000 0.214 22 P C 1.634 178.935 177.300 0.002 0.000 1.169 22 P CA 1.625 64.720 63.100 -0.008 0.000 0.908 22 P CB -0.143 31.562 31.700 0.009 0.000 0.791 23 I N -1.355 119.221 120.570 0.009 0.000 2.090 23 I HA -0.220 3.950 4.170 0.001 0.000 0.236 23 I C 2.286 178.413 176.117 0.018 0.000 1.064 23 I CA 1.560 62.870 61.300 0.017 0.000 1.324 23 I CB -0.922 37.096 38.000 0.029 0.000 1.044 23 I HN -0.125 nan 8.210 nan 0.000 0.399 24 L N 0.309 121.546 121.223 0.025 0.000 2.551 24 L HA -0.090 4.250 4.340 0.001 0.000 0.228 24 L C 1.963 178.836 176.870 0.004 0.000 1.153 24 L CA 0.702 55.550 54.840 0.013 0.000 0.851 24 L CB -0.540 41.536 42.059 0.027 0.000 0.959 24 L HN 0.335 nan 8.230 nan 0.000 0.451 25 E N 1.005 121.205 120.200 -0.000 0.000 2.511 25 E HA -0.144 4.206 4.350 0.001 0.000 0.196 25 E C 1.648 178.247 176.600 -0.002 0.000 1.066 25 E CA 0.062 56.459 56.400 -0.005 0.000 0.871 25 E CB 0.253 29.945 29.700 -0.014 0.000 0.863 25 E HN 0.409 nan 8.360 nan 0.000 0.520 26 K N 0.425 120.826 120.400 0.001 0.000 2.569 26 K HA 0.050 4.370 4.320 0.001 0.000 0.193 26 K C -0.011 176.589 176.600 -0.000 0.000 1.026 26 K CA 0.186 56.474 56.287 0.002 0.000 1.093 26 K CB 0.161 32.664 32.500 0.005 0.000 0.849 26 K HN 0.004 nan 8.250 nan 0.000 0.509 27 L N 1.023 122.247 121.223 0.002 0.000 2.354 27 L HA 0.394 4.734 4.340 0.001 0.000 0.269 27 L C -0.329 176.543 176.870 0.004 0.000 1.005 27 L CA -1.098 53.745 54.840 0.005 0.000 0.819 27 L CB 2.021 44.091 42.059 0.018 0.000 1.311 27 L HN 0.164 nan 8.230 nan 0.000 0.423 28 E N 2.016 122.208 120.200 -0.012 0.000 2.331 28 E HA 0.085 4.435 4.350 0.001 0.000 0.272 28 E C -0.313 176.276 176.600 -0.018 0.000 1.036 28 E CA -0.192 56.192 56.400 -0.027 0.000 0.864 28 E CB 0.477 30.143 29.700 -0.056 0.000 1.035 28 E HN 0.541 nan 8.360 nan 0.000 0.408 29 N N 1.281 119.983 118.700 0.004 0.000 2.754 29 N HA -0.160 4.580 4.740 0.001 0.000 0.248 29 N C -1.582 174.013 175.510 0.142 0.000 1.093 29 N CA 0.672 53.753 53.050 0.053 0.000 0.699 29 N CB -0.980 37.511 38.487 0.006 0.000 1.016 29 N HN 0.132 nan 8.380 nan 0.000 0.552 30 V N 0.266 120.228 119.914 0.080 0.000 2.623 30 V HA 0.359 4.479 4.120 0.001 0.000 0.304 30 V C -0.076 176.025 176.094 0.013 0.000 1.054 30 V CA -0.633 61.698 62.300 0.052 0.000 0.882 30 V CB 2.518 34.370 31.823 0.048 0.000 1.002 30 V HN 0.064 nan 8.190 nan 0.000 0.424 31 E N 3.034 123.231 120.200 -0.005 0.000 2.191 31 E HA 0.671 5.021 4.350 0.001 0.000 0.263 31 E C -1.377 175.204 176.600 -0.031 0.000 0.881 31 E CA -0.421 55.968 56.400 -0.018 0.000 0.757 31 E CB 2.535 32.224 29.700 -0.018 0.000 1.147 31 E HN 0.452 nan 8.360 nan 0.000 0.414 32 V N 2.240 122.131 119.914 -0.038 0.000 2.628 32 V HA 0.553 4.673 4.120 0.001 0.000 0.306 32 V C 0.775 176.816 176.094 -0.088 0.000 1.045 32 V CA -0.765 61.502 62.300 -0.054 0.000 0.905 32 V CB 1.930 33.731 31.823 -0.036 0.000 0.997 32 V HN 0.789 nan 8.190 nan 0.000 0.436 33 G N 1.777 110.510 108.800 -0.112 0.000 2.653 33 G HA2 0.279 4.239 3.960 0.001 0.000 0.265 33 G HA3 0.279 4.239 3.960 0.001 0.000 0.265 33 G C 0.611 175.372 174.900 -0.233 0.000 1.237 33 G CA -0.154 44.855 45.100 -0.152 0.000 0.946 33 G HN 0.741 nan 8.290 nan 0.000 0.522 34 E N -0.633 119.379 120.200 -0.315 0.000 2.051 34 E HA -0.062 4.288 4.350 0.001 0.000 0.189 34 E C 1.396 177.430 176.600 -0.944 0.000 0.979 34 E CA 1.216 57.285 56.400 -0.553 0.000 0.803 34 E CB -0.038 29.367 29.700 -0.491 0.000 0.761 34 E HN 0.619 nan 8.360 nan 0.000 0.451 35 Y N 1.278 121.113 120.300 -0.776 0.000 2.485 35 Y HA 0.226 4.777 4.550 0.001 0.000 0.260 35 Y C 0.641 176.373 175.900 -0.280 0.000 1.173 35 Y CA -0.277 57.344 58.100 -0.799 0.000 1.252 35 Y CB 0.652 38.545 38.460 -0.945 0.000 1.123 35 Y HN -0.225 nan 8.280 nan 0.000 0.524 36 S N 1.518 117.148 115.700 -0.117 0.000 2.537 36 S HA 0.128 4.598 4.470 0.001 0.000 0.286 36 S C -0.540 174.212 174.600 0.253 0.000 1.299 36 S CA -0.204 58.037 58.200 0.069 0.000 1.067 36 S CB -0.337 62.836 63.200 -0.047 0.000 0.864 36 S HN 0.439 nan 8.310 nan 0.000 0.494 37 Y N 1.615 121.996 120.300 0.135 0.000 2.602 37 Y HA 0.760 5.310 4.550 0.001 0.000 0.342 37 Y C -1.257 174.651 175.900 0.014 0.000 1.029 37 Y CA -1.688 56.491 58.100 0.132 0.000 1.080 37 Y CB 1.009 39.555 38.460 0.144 0.000 1.284 37 Y HN 0.525 nan 8.280 nan 0.000 0.485 38 Y N 1.959 122.141 120.300 -0.197 0.000 2.346 38 Y HA 0.390 4.941 4.550 0.001 0.000 0.332 38 Y C -1.491 174.353 175.900 -0.094 0.000 0.985 38 Y CA -1.615 56.244 58.100 -0.401 0.000 1.112 38 Y CB 1.543 39.648 38.460 -0.593 0.000 1.170 38 Y HN 0.827 nan 8.280 nan 0.000 0.447 39 D N 4.279 124.296 120.400 -0.639 0.000 2.441 39 D HA 0.135 4.776 4.640 0.001 0.000 0.221 39 D C -0.273 175.541 176.300 -0.809 0.000 1.156 39 D CA 0.408 54.145 54.000 -0.438 0.000 0.896 39 D CB 0.767 41.483 40.800 -0.139 0.000 1.028 39 D HN 0.510 nan 8.370 nan 0.000 0.509 40 S N 2.937 118.246 115.700 -0.652 0.000 2.573 40 S HA -0.106 4.364 4.470 0.001 0.000 0.297 40 S C 1.246 175.742 174.600 -0.174 0.000 1.280 40 S CA 0.058 58.030 58.200 -0.380 0.000 1.061 40 S CB 0.535 63.721 63.200 -0.025 0.000 0.812 40 S HN 0.579 nan 8.310 nan 0.000 0.500 41 K N 3.076 123.447 120.400 -0.049 0.000 2.356 41 K HA 0.220 4.540 4.320 0.001 0.000 0.195 41 K C 0.558 177.176 176.600 0.030 0.000 1.037 41 K CA 0.739 57.029 56.287 0.005 0.000 1.014 41 K CB 0.200 32.735 32.500 0.059 0.000 0.815 41 K HN 0.552 nan 8.250 nan 0.000 0.507 42 N N -1.362 117.368 118.700 0.050 0.000 2.093 42 N HA 0.091 4.832 4.740 0.001 0.000 0.226 42 N C -0.058 175.487 175.510 0.058 0.000 1.388 42 N CA 0.715 53.793 53.050 0.047 0.000 0.752 42 N CB 1.546 40.063 38.487 0.050 0.000 1.240 42 N HN 0.309 nan 8.380 nan 0.000 0.529 43 G N 1.309 110.155 108.800 0.077 0.000 2.313 43 G HA2 -0.271 3.689 3.960 0.001 0.000 0.215 43 G HA3 -0.271 3.689 3.960 0.001 0.000 0.215 43 G C -0.029 174.959 174.900 0.147 0.000 1.023 43 G CA 0.224 45.382 45.100 0.097 0.000 0.626 43 G HN 0.381 nan 8.290 nan 0.000 0.503 44 E N 2.664 122.954 120.200 0.150 0.000 2.534 44 E HA 0.292 4.642 4.350 0.001 0.000 0.264 44 E C 0.476 177.231 176.600 0.258 0.000 0.981 44 E CA 0.954 57.456 56.400 0.170 0.000 0.948 44 E CB 0.004 29.792 29.700 0.147 0.000 0.934 44 E HN 0.864 nan 8.360 nan 0.000 0.459 45 T N 0.922 115.596 114.554 0.199 0.000 2.910 45 T HA 0.193 4.543 4.350 0.001 0.000 0.293 45 T C 0.808 175.604 174.700 0.160 0.000 1.015 45 T CA -0.776 61.453 62.100 0.216 0.000 1.094 45 T CB 0.484 69.438 68.868 0.142 0.000 0.968 45 T HN 0.408 nan 8.240 nan 0.000 0.521 46 F N 2.418 122.315 119.950 -0.087 0.000 2.192 46 F HA -0.157 4.371 4.527 0.001 0.000 0.301 46 F C 2.217 177.856 175.800 -0.269 0.000 1.079 46 F CA 1.938 59.684 58.000 -0.423 0.000 1.303 46 F CB -0.552 38.125 39.000 -0.539 0.000 1.024 46 F HN 0.842 nan 8.300 nan 0.000 0.494 47 D N 0.019 120.308 120.400 -0.184 0.000 2.228 47 D HA -0.251 4.389 4.640 0.001 0.000 0.203 47 D C 1.420 177.554 176.300 -0.276 0.000 0.988 47 D CA 1.329 55.188 54.000 -0.235 0.000 0.864 47 D CB -0.690 40.055 40.800 -0.093 0.000 0.928 47 D HN 0.369 nan 8.370 nan 0.000 0.469 48 K N -0.278 119.991 120.400 -0.219 0.000 2.486 48 K HA 0.008 4.328 4.320 0.001 0.000 0.194 48 K C 1.536 177.976 176.600 -0.267 0.000 1.033 48 K CA 0.265 56.441 56.287 -0.184 0.000 1.004 48 K CB 0.185 32.636 32.500 -0.081 0.000 0.798 48 K HN 0.146 nan 8.250 nan 0.000 0.495 49 Q N 0.452 119.977 119.800 -0.460 0.000 2.320 49 Q HA 0.203 4.543 4.340 0.001 0.000 0.201 49 Q C 0.300 175.978 176.000 -0.536 0.000 0.910 49 Q CA 0.307 55.816 55.803 -0.490 0.000 0.946 49 Q CB 0.280 28.621 28.738 -0.662 0.000 1.062 49 Q HN 0.335 nan 8.270 nan 0.000 0.503 50 I N 1.844 122.106 120.570 -0.514 0.000 2.354 50 I HA 0.252 4.422 4.170 0.001 0.000 0.286 50 I C -0.447 175.455 176.117 -0.357 0.000 1.007 50 I CA -0.435 60.603 61.300 -0.436 0.000 1.167 50 I CB 0.967 38.706 38.000 -0.436 0.000 1.320 50 I HN -0.163 nan 8.210 nan 0.000 0.458 51 L N 6.392 127.384 121.223 -0.385 0.000 2.331 51 L HA 0.455 4.796 4.340 0.001 0.000 0.275 51 L C -0.495 176.055 176.870 -0.533 0.000 1.022 51 L CA -1.006 53.476 54.840 -0.595 0.000 0.812 51 L CB 0.615 42.187 42.059 -0.812 0.000 1.257 51 L HN 0.544 nan 8.230 nan 0.000 0.435 52 Y N 0.380 120.539 120.300 -0.235 0.000 3.037 52 Y HA -0.287 4.263 4.550 0.000 0.000 0.204 52 Y C 0.330 175.798 175.900 -0.721 0.000 1.275 52 Y CA 0.284 58.039 58.100 -0.576 0.000 1.066 52 Y CB -2.100 36.137 38.460 -0.372 0.000 1.305 52 Y HN 0.577 nan 8.280 nan 0.000 0.499 53 H N 1.089 119.817 119.070 -0.571 0.000 2.673 53 H HA 0.372 4.929 4.556 0.001 0.000 0.293 53 H C -0.814 174.374 175.328 -0.234 0.000 1.065 53 H CA -0.752 55.079 56.048 -0.362 0.000 1.236 53 H CB 0.310 29.950 29.762 -0.203 0.000 1.389 53 H HN 0.373 nan 8.280 nan 0.000 0.481 54 Y N 5.950 126.222 120.300 -0.047 0.000 2.334 54 Y HA 0.189 4.739 4.550 0.000 0.000 0.336 54 Y C -1.523 174.276 175.900 -0.168 0.000 0.960 54 Y CA -2.548 55.494 58.100 -0.096 0.000 1.164 54 Y CB 1.265 39.710 38.460 -0.024 0.000 1.155 54 Y HN 0.620 nan 8.280 nan 0.000 0.478 55 P HA -0.280 nan 4.420 nan 0.000 0.218 55 P C 1.541 178.823 177.300 -0.029 0.000 1.150 55 P CA 1.540 64.583 63.100 -0.095 0.000 0.841 55 P CB 0.510 32.168 31.700 -0.070 0.000 0.784 56 I N -0.933 119.647 120.570 0.018 0.000 2.264 56 I HA -0.208 3.962 4.170 0.001 0.000 0.248 56 I C 2.127 178.261 176.117 0.028 0.000 1.111 56 I CA 1.217 62.528 61.300 0.018 0.000 1.382 56 I CB -0.201 37.809 38.000 0.016 0.000 1.060 56 I HN -0.163 nan 8.210 nan 0.000 0.418 57 L N 0.042 121.298 121.223 0.055 0.000 2.478 57 L HA -0.062 4.278 4.340 0.001 0.000 0.223 57 L C 0.974 177.861 176.870 0.028 0.000 1.140 57 L CA 0.403 55.273 54.840 0.050 0.000 0.842 57 L CB -0.724 41.383 42.059 0.079 0.000 0.953 57 L HN 0.392 nan 8.230 nan 0.000 0.452 58 N N 0.748 119.453 118.700 0.008 0.000 2.693 58 N HA -0.174 4.566 4.740 0.001 0.000 0.249 58 N C -0.462 175.064 175.510 0.027 0.000 1.119 58 N CA 0.964 54.015 53.050 0.002 0.000 0.717 58 N CB -0.912 37.578 38.487 0.004 0.000 1.071 58 N HN 0.572 nan 8.380 nan 0.000 0.555 59 D N -0.476 119.958 120.400 0.057 0.000 2.255 59 D HA 0.354 4.994 4.640 0.001 0.000 0.249 59 D C 0.213 176.628 176.300 0.191 0.000 1.078 59 D CA 0.072 54.128 54.000 0.093 0.000 0.896 59 D CB 0.966 41.819 40.800 0.089 0.000 1.194 59 D HN 0.308 nan 8.370 nan 0.000 0.429 60 K N 0.467 120.941 120.400 0.124 0.000 2.306 60 K HA 0.669 4.990 4.320 0.001 0.000 0.236 60 K C -0.911 175.704 176.600 0.026 0.000 1.013 60 K CA -1.279 55.088 56.287 0.134 0.000 0.857 60 K CB 1.893 34.432 32.500 0.064 0.000 1.214 60 K HN 0.288 nan 8.250 nan 0.000 0.449 61 L N 0.952 122.166 121.223 -0.016 0.000 2.385 61 L HA 0.438 4.778 4.340 0.001 0.000 0.273 61 L C -1.642 175.197 176.870 -0.052 0.000 0.990 61 L CA -0.161 54.621 54.840 -0.096 0.000 0.821 61 L CB 1.436 43.364 42.059 -0.219 0.000 1.279 61 L HN 0.512 nan 8.230 nan 0.000 0.412 62 K N 6.370 126.737 120.400 -0.055 0.000 2.427 62 K HA 0.676 4.997 4.320 0.001 0.000 0.252 62 K C -1.502 175.062 176.600 -0.060 0.000 0.931 62 K CA -0.562 55.696 56.287 -0.048 0.000 0.793 62 K CB 2.556 35.031 32.500 -0.042 0.000 1.211 62 K HN 0.507 nan 8.250 nan 0.000 0.426 63 I N 1.780 122.313 120.570 -0.062 0.000 2.478 63 I HA 0.236 4.406 4.170 0.001 0.000 0.287 63 I C 0.811 176.863 176.117 -0.107 0.000 1.042 63 I CA -0.766 60.488 61.300 -0.077 0.000 1.067 63 I CB 1.959 39.931 38.000 -0.047 0.000 1.233 63 I HN 0.792 nan 8.210 nan 0.000 0.431 64 G N 5.867 114.575 108.800 -0.153 0.000 2.335 64 G HA2 0.164 4.124 3.960 0.001 0.000 0.285 64 G HA3 0.164 4.124 3.960 0.001 0.000 0.285 64 G C -0.307 174.485 174.900 -0.181 0.000 1.448 64 G CA -0.120 44.854 45.100 -0.210 0.000 1.070 64 G HN 0.688 nan 8.290 nan 0.000 0.564 65 K N -2.762 117.517 120.400 -0.202 0.000 2.443 65 K HA 0.564 4.885 4.320 0.001 0.000 0.251 65 K C -1.012 175.600 176.600 0.019 0.000 0.972 65 K CA -1.097 55.095 56.287 -0.158 0.000 0.833 65 K CB 1.776 34.142 32.500 -0.222 0.000 1.317 65 K HN 0.494 nan 8.250 nan 0.000 0.441 66 F N -1.082 118.925 119.950 0.095 0.000 3.006 66 F HA -0.220 4.307 4.527 0.001 0.000 0.318 66 F C -0.580 175.292 175.800 0.120 0.000 0.936 66 F CA -0.242 57.870 58.000 0.187 0.000 1.151 66 F CB -1.573 37.560 39.000 0.222 0.000 1.212 66 F HN 0.504 nan 8.300 nan 0.000 0.687 67 C N 0.876 120.284 119.300 0.181 0.000 2.355 67 C HA 0.648 5.108 4.460 0.001 0.000 0.332 67 C C 0.717 175.751 174.990 0.074 0.000 1.255 67 C CA -0.487 58.587 59.018 0.092 0.000 1.792 67 C CB 1.447 29.176 27.740 -0.019 0.000 2.300 67 C HN 0.424 nan 8.230 nan 0.000 0.515 68 S N 3.554 119.292 115.700 0.063 0.000 2.420 68 S HA 0.507 4.977 4.470 0.001 0.000 0.313 68 S C -0.401 174.109 174.600 -0.150 0.000 1.079 68 S CA -0.196 57.914 58.200 -0.150 0.000 1.104 68 S CB 0.102 63.326 63.200 0.040 0.000 0.969 68 S HN 0.538 nan 8.310 nan 0.000 0.471 69 I N 3.265 123.539 120.570 -0.493 0.000 2.328 69 I HA 0.338 4.509 4.170 0.001 0.000 0.287 69 I C 1.149 177.159 176.117 -0.179 0.000 1.012 69 I CA -0.640 60.516 61.300 -0.240 0.000 1.195 69 I CB 1.084 38.896 38.000 -0.312 0.000 1.350 69 I HN 0.648 nan 8.210 nan 0.000 0.464 70 G N 7.650 116.442 108.800 -0.013 0.000 2.699 70 G HA2 0.240 4.200 3.960 0.001 0.000 0.246 70 G HA3 0.240 4.200 3.960 0.001 0.000 0.246 70 G C -2.538 172.362 174.900 -0.001 0.000 1.219 70 G CA -0.657 44.449 45.100 0.010 0.000 0.866 70 G HN 0.332 nan 8.290 nan 0.000 0.572 71 P HA 0.207 nan 4.420 nan 0.000 0.274 71 P C 0.893 178.274 177.300 0.136 0.000 1.231 71 P CA 0.933 64.009 63.100 -0.041 0.000 0.790 71 P CB 1.083 32.736 31.700 -0.079 0.000 0.951 72 G N 0.544 109.497 108.800 0.256 0.000 2.220 72 G HA2 -0.258 3.702 3.960 0.001 0.000 0.269 72 G HA3 -0.258 3.702 3.960 0.001 0.000 0.269 72 G C 0.178 175.191 174.900 0.189 0.000 0.977 72 G CA 0.176 45.396 45.100 0.200 0.000 0.634 72 G HN 0.555 nan 8.290 nan 0.000 0.539 73 V N 1.547 121.615 119.914 0.257 0.000 2.617 73 V HA 0.383 4.503 4.120 0.001 0.000 0.304 73 V C 0.950 177.139 176.094 0.159 0.000 1.040 73 V CA 1.317 63.728 62.300 0.184 0.000 1.149 73 V CB 1.170 33.112 31.823 0.197 0.000 0.914 73 V HN 0.359 nan 8.190 nan 0.000 0.487 74 T N 6.645 121.232 114.554 0.055 0.000 2.856 74 T HA 0.664 5.015 4.350 0.001 0.000 0.283 74 T C -0.385 174.280 174.700 -0.059 0.000 1.008 74 T CA -0.286 61.796 62.100 -0.029 0.000 0.997 74 T CB 1.274 70.120 68.868 -0.036 0.000 0.992 74 T HN 0.392 nan 8.240 nan 0.000 0.454 75 I N 3.274 123.759 120.570 -0.142 0.000 2.406 75 I HA 0.493 4.663 4.170 0.001 0.000 0.290 75 I C -0.563 175.462 176.117 -0.153 0.000 0.999 75 I CA -0.754 60.459 61.300 -0.145 0.000 1.124 75 I CB 1.603 39.481 38.000 -0.203 0.000 1.289 75 I HN 0.416 nan 8.210 nan 0.000 0.441 76 I N 6.564 127.077 120.570 -0.094 0.000 2.382 76 I HA 0.338 4.508 4.170 0.001 0.000 0.285 76 I C -0.183 175.907 176.117 -0.044 0.000 1.007 76 I CA -0.595 60.682 61.300 -0.038 0.000 1.142 76 I CB 1.380 39.399 38.000 0.031 0.000 1.289 76 I HN 0.411 nan 8.210 nan 0.000 0.453 77 M N 4.035 123.602 119.600 -0.056 0.000 2.245 77 M HA 0.260 4.741 4.480 0.001 0.000 0.292 77 M C 1.336 177.631 176.300 -0.008 0.000 1.176 77 M CA -0.276 54.983 55.300 -0.067 0.000 1.035 77 M CB 0.223 32.746 32.600 -0.128 0.000 1.440 77 M HN 0.403 nan 8.290 nan 0.000 0.494 78 N N 0.697 119.391 118.700 -0.009 0.000 2.609 78 N HA -0.061 4.680 4.740 0.001 0.000 0.190 78 N C 1.193 176.691 175.510 -0.019 0.000 1.157 78 N CA 0.620 53.666 53.050 -0.006 0.000 0.918 78 N CB -0.129 38.367 38.487 0.014 0.000 0.978 78 N HN 0.829 nan 8.380 nan 0.000 0.448 79 G N -0.013 108.735 108.800 -0.087 0.000 2.776 79 G HA2 0.059 4.019 3.960 0.001 0.000 0.209 79 G HA3 0.059 4.019 3.960 0.001 0.000 0.209 79 G C 1.073 175.943 174.900 -0.050 0.000 1.145 79 G CA 0.521 45.533 45.100 -0.146 0.000 0.791 79 G HN 0.326 nan 8.290 nan 0.000 0.530 80 A N -0.157 122.535 122.820 -0.214 0.000 2.545 80 A HA 0.334 4.655 4.320 0.001 0.000 0.263 80 A C 0.513 178.040 177.584 -0.095 0.000 1.202 80 A CA -0.476 51.325 52.037 -0.393 0.000 0.959 80 A CB 0.243 18.692 19.000 -0.920 0.000 1.124 80 A HN 0.175 nan 8.150 nan 0.000 0.543 81 N N 1.641 120.328 118.700 -0.022 0.000 2.470 81 N HA 0.158 4.898 4.740 0.001 0.000 0.268 81 N C -0.558 175.019 175.510 0.112 0.000 1.136 81 N CA 0.339 53.416 53.050 0.045 0.000 0.961 81 N CB 0.201 38.699 38.487 0.018 0.000 1.067 81 N HN 0.475 nan 8.380 nan 0.000 0.468 82 H N 0.727 119.760 119.070 -0.062 0.000 2.488 82 H HA 0.185 4.741 4.556 0.001 0.000 0.347 82 H C 0.507 175.822 175.328 -0.022 0.000 1.174 82 H CA -0.669 55.350 56.048 -0.049 0.000 1.307 82 H CB 1.835 31.564 29.762 -0.055 0.000 1.517 82 H HN 0.347 nan 8.280 nan 0.000 0.554 83 R N 1.659 122.210 120.500 0.086 0.000 2.590 83 R HA 0.017 4.357 4.340 0.001 0.000 0.274 83 R C 0.329 176.677 176.300 0.081 0.000 1.061 83 R CA 0.318 56.456 56.100 0.063 0.000 1.081 83 R CB 0.461 30.791 30.300 0.051 0.000 0.984 83 R HN 0.693 nan 8.270 nan 0.000 0.448 84 M N 2.573 122.206 119.600 0.056 0.000 2.268 84 M HA 0.056 4.536 4.480 0.001 0.000 0.355 84 M C 0.376 176.697 176.300 0.034 0.000 0.938 84 M CA -0.236 55.091 55.300 0.046 0.000 1.025 84 M CB 0.733 33.352 32.600 0.031 0.000 1.773 84 M HN 0.640 nan 8.290 nan 0.000 0.613 85 D N 1.338 121.757 120.400 0.032 0.000 2.263 85 D HA -0.034 4.606 4.640 0.001 0.000 0.208 85 D C 1.163 177.478 176.300 0.025 0.000 0.971 85 D CA 1.417 55.431 54.000 0.024 0.000 0.867 85 D CB 0.137 40.950 40.800 0.021 0.000 0.929 85 D HN 0.420 nan 8.370 nan 0.000 0.492 86 G N 0.080 108.902 108.800 0.037 0.000 3.418 86 G HA2 0.255 4.215 3.960 0.001 0.000 0.179 86 G HA3 0.255 4.215 3.960 0.001 0.000 0.179 86 G C -0.841 174.095 174.900 0.059 0.000 1.212 86 G CA -0.021 45.102 45.100 0.040 0.000 0.935 86 G HN 0.209 nan 8.290 nan 0.000 0.716 87 S N 0.012 115.765 115.700 0.088 0.000 2.565 87 S HA 0.380 4.850 4.470 0.001 0.000 0.276 87 S C 1.509 176.191 174.600 0.135 0.000 1.326 87 S CA 0.671 58.941 58.200 0.117 0.000 1.045 87 S CB 0.981 64.287 63.200 0.178 0.000 0.918 87 S HN 0.936 nan 8.310 nan 0.000 0.505 88 T N 2.250 116.881 114.554 0.128 0.000 3.107 88 T HA 0.130 4.480 4.350 0.001 0.000 0.249 88 T C 0.269 175.108 174.700 0.231 0.000 1.096 88 T CA -0.082 62.118 62.100 0.167 0.000 1.012 88 T CB -0.481 68.447 68.868 0.099 0.000 0.977 88 T HN 0.604 nan 8.240 nan 0.000 0.527 89 Y N 4.548 124.822 120.300 -0.042 0.000 2.436 89 Y HA 0.313 4.863 4.550 0.001 0.000 0.336 89 Y C -2.079 173.631 175.900 -0.317 0.000 1.049 89 Y CA -2.914 55.044 58.100 -0.237 0.000 1.294 89 Y CB 1.040 39.135 38.460 -0.609 0.000 1.179 89 Y HN 0.055 nan 8.280 nan 0.000 0.520 90 P HA 0.001 nan 4.420 nan 0.000 0.231 90 P C 0.340 177.502 177.300 -0.230 0.000 1.756 90 P CA 0.400 63.237 63.100 -0.439 0.000 0.990 90 P CB -0.706 30.665 31.700 -0.548 0.000 1.973 91 F N 2.239 122.270 119.950 0.135 0.000 2.027 91 F HA -0.351 4.176 4.527 0.001 0.000 0.297 91 F C 2.436 178.551 175.800 0.524 0.000 1.129 91 F CA 2.519 60.770 58.000 0.418 0.000 1.195 91 F CB -1.838 37.106 39.000 -0.094 0.000 0.960 91 F HN 0.217 nan 8.300 nan 0.000 0.485 92 N N 0.978 119.970 118.700 0.487 0.000 2.182 92 N HA -0.278 4.462 4.740 0.001 0.000 0.192 92 N C 1.527 177.135 175.510 0.163 0.000 1.007 92 N CA 1.636 54.878 53.050 0.319 0.000 0.873 92 N CB -0.895 37.695 38.487 0.173 0.000 0.998 92 N HN 0.391 nan 8.380 nan 0.000 0.436 93 L N -1.214 119.991 121.223 -0.031 0.000 2.265 93 L HA 0.079 4.419 4.340 0.001 0.000 0.215 93 L C 1.028 177.706 176.870 -0.320 0.000 1.117 93 L CA 1.381 56.050 54.840 -0.284 0.000 0.782 93 L CB -0.298 41.423 42.059 -0.563 0.000 0.914 93 L HN 0.217 nan 8.230 nan 0.000 0.441 94 F N -0.343 119.707 119.950 0.168 0.000 2.776 94 F HA 0.405 4.932 4.527 0.001 0.000 0.300 94 F C 1.833 177.654 175.800 0.034 0.000 1.116 94 F CA 0.327 58.390 58.000 0.105 0.000 1.375 94 F CB -0.604 38.481 39.000 0.141 0.000 1.109 94 F HN 0.216 nan 8.300 nan 0.000 0.585 95 G N 1.039 109.984 108.800 0.241 0.000 2.575 95 G HA2 -0.357 3.604 3.960 0.001 0.000 0.267 95 G HA3 -0.357 3.604 3.960 0.001 0.000 0.267 95 G C 0.334 175.253 174.900 0.033 0.000 1.264 95 G CA 0.010 45.188 45.100 0.130 0.000 0.935 95 G HN 0.455 nan 8.290 nan 0.000 0.568 96 N N -0.028 118.659 118.700 -0.021 0.000 2.735 96 N HA -0.167 4.574 4.740 0.001 0.000 0.248 96 N C 1.430 176.896 175.510 -0.074 0.000 1.083 96 N CA 1.924 54.918 53.050 -0.093 0.000 0.703 96 N CB -1.244 37.116 38.487 -0.212 0.000 1.005 96 N HN 2.517 nan 8.380 nan 0.000 0.550 97 G N -1.291 107.535 108.800 0.044 0.000 2.254 97 G HA2 -0.287 3.673 3.960 0.001 0.000 0.225 97 G HA3 -0.287 3.673 3.960 0.001 0.000 0.225 97 G C 0.438 175.535 174.900 0.328 0.000 1.003 97 G CA 0.331 45.510 45.100 0.132 0.000 0.622 97 G HN 0.339 nan 8.290 nan 0.000 0.507 98 W N 1.959 123.345 121.300 0.143 0.000 2.678 98 W HA 0.294 4.955 4.660 0.000 0.000 0.256 98 W C 2.151 178.772 176.519 0.171 0.000 1.280 98 W CA 0.985 58.484 57.345 0.256 0.000 1.345 98 W CB -0.489 29.198 29.460 0.379 0.000 1.118 98 W HN 0.668 nan 8.180 nan 0.000 0.629 99 E N 0.929 121.304 120.200 0.291 0.000 2.114 99 E HA -0.285 4.065 4.350 0.001 0.000 0.199 99 E C 1.732 178.355 176.600 0.038 0.000 1.008 99 E CA 2.095 58.580 56.400 0.142 0.000 0.810 99 E CB -0.610 29.137 29.700 0.078 0.000 0.739 99 E HN 0.277 nan 8.360 nan 0.000 0.456 100 K N 0.412 120.765 120.400 -0.077 0.000 2.173 100 K HA -0.188 4.133 4.320 0.001 0.000 0.207 100 K C 1.672 178.096 176.600 -0.293 0.000 1.046 100 K CA 1.512 57.656 56.287 -0.238 0.000 0.929 100 K CB -0.374 31.885 32.500 -0.402 0.000 0.720 100 K HN 0.379 nan 8.250 nan 0.000 0.453 101 H N 0.252 119.353 119.070 0.051 0.000 2.543 101 H HA 0.093 4.649 4.556 0.001 0.000 0.269 101 H C 0.522 175.873 175.328 0.038 0.000 1.005 101 H CA -0.045 56.016 56.048 0.021 0.000 1.146 101 H CB -0.485 29.265 29.762 -0.020 0.000 1.353 101 H HN 0.215 nan 8.280 nan 0.000 0.595 102 M N 3.848 123.502 119.600 0.089 0.000 2.274 102 M HA -0.003 4.477 4.480 0.001 0.000 0.377 102 M C -2.084 174.242 176.300 0.043 0.000 1.428 102 M CA -0.714 54.618 55.300 0.053 0.000 0.907 102 M CB 0.519 33.129 32.600 0.017 0.000 1.974 102 M HN -0.080 nan 8.290 nan 0.000 0.479 103 P HA 0.109 nan 4.420 nan 0.000 0.271 103 P C -1.437 175.871 177.300 0.014 0.000 1.218 103 P CA 0.091 63.208 63.100 0.028 0.000 0.780 103 P CB 0.479 32.189 31.700 0.018 0.000 0.901 104 K N 2.132 122.541 120.400 0.016 0.000 2.174 104 K HA 0.223 4.543 4.320 0.001 0.000 0.275 104 K C 1.701 178.306 176.600 0.010 0.000 1.015 104 K CA -0.685 55.608 56.287 0.010 0.000 0.933 104 K CB 0.686 33.192 32.500 0.009 0.000 1.025 104 K HN 0.370 nan 8.250 nan 0.000 0.463 105 L N 1.846 123.074 121.223 0.008 0.000 2.040 105 L HA -0.353 3.988 4.340 0.001 0.000 0.228 105 L C 1.750 178.627 176.870 0.012 0.000 1.092 105 L CA 1.902 56.748 54.840 0.011 0.000 0.805 105 L CB -0.703 41.361 42.059 0.009 0.000 0.905 105 L HN 0.833 nan 8.230 nan 0.000 0.443 106 D N -0.932 119.474 120.400 0.010 0.000 2.403 106 D HA -0.187 4.453 4.640 0.001 0.000 0.227 106 D C 1.662 177.970 176.300 0.012 0.000 0.995 106 D CA 0.890 54.897 54.000 0.010 0.000 0.928 106 D CB -0.225 40.580 40.800 0.008 0.000 0.887 106 D HN 0.550 nan 8.370 nan 0.000 0.529 107 Q N -0.336 119.473 119.800 0.014 0.000 2.392 107 Q HA 0.235 4.576 4.340 0.001 0.000 0.219 107 Q C 0.543 176.555 176.000 0.019 0.000 0.895 107 Q CA -0.054 55.759 55.803 0.017 0.000 0.929 107 Q CB 0.808 29.558 28.738 0.020 0.000 1.077 107 Q HN 0.313 nan 8.270 nan 0.000 0.532 108 L N 3.908 125.141 121.223 0.018 0.000 2.349 108 L HA 0.299 4.639 4.340 0.001 0.000 0.275 108 L C -2.094 174.788 176.870 0.020 0.000 1.115 108 L CA -1.956 52.896 54.840 0.019 0.000 0.820 108 L CB 0.030 42.101 42.059 0.020 0.000 1.135 108 L HN -0.102 nan 8.230 nan 0.000 0.445 109 P HA 0.295 nan 4.420 nan 0.000 0.287 109 P C -0.719 176.589 177.300 0.014 0.000 1.294 109 P CA -0.029 63.080 63.100 0.016 0.000 0.776 109 P CB 1.095 32.804 31.700 0.014 0.000 0.889 110 I N 4.350 124.928 120.570 0.013 0.000 2.354 110 I HA 0.198 4.368 4.170 0.001 0.000 0.286 110 I C 1.255 177.376 176.117 0.007 0.000 1.007 110 I CA -0.663 60.644 61.300 0.012 0.000 1.167 110 I CB 1.716 39.726 38.000 0.016 0.000 1.320 110 I HN 0.227 nan 8.210 nan 0.000 0.458 111 K N 4.264 124.665 120.400 0.002 0.000 2.555 111 K HA 0.193 4.513 4.320 0.001 0.000 0.193 111 K C 0.862 177.460 176.600 -0.003 0.000 1.032 111 K CA 0.201 56.487 56.287 -0.002 0.000 1.004 111 K CB 0.100 32.595 32.500 -0.008 0.000 0.804 111 K HN 0.918 nan 8.250 nan 0.000 0.496 112 G N 1.012 109.812 108.800 0.000 0.000 2.483 112 G HA2 -0.156 3.805 3.960 0.001 0.000 0.521 112 G HA3 -0.156 3.805 3.960 0.001 0.000 0.521 112 G C -1.532 173.366 174.900 -0.003 0.000 1.278 112 G CA -0.934 44.167 45.100 0.000 0.000 0.965 112 G HN 0.070 nan 8.290 nan 0.000 0.504 113 D N -0.015 120.382 120.400 -0.004 0.000 2.358 113 D HA 0.540 5.180 4.640 0.001 0.000 0.244 113 D C 0.360 176.642 176.300 -0.029 0.000 1.163 113 D CA 0.519 54.512 54.000 -0.011 0.000 0.945 113 D CB 0.917 41.714 40.800 -0.006 0.000 1.152 113 D HN 0.396 nan 8.370 nan 0.000 0.451 114 T N 1.010 115.536 114.554 -0.048 0.000 2.770 114 T HA 0.539 4.890 4.350 0.001 0.000 0.283 114 T C 0.142 174.807 174.700 -0.059 0.000 0.988 114 T CA -0.448 61.616 62.100 -0.059 0.000 0.957 114 T CB 0.397 69.214 68.868 -0.085 0.000 0.930 114 T HN 0.131 nan 8.240 nan 0.000 0.443 115 I N 4.006 124.544 120.570 -0.053 0.000 2.436 115 I HA 0.508 4.679 4.170 0.001 0.000 0.289 115 I C -0.610 175.466 176.117 -0.067 0.000 1.010 115 I CA -0.698 60.568 61.300 -0.057 0.000 1.098 115 I CB 1.734 39.706 38.000 -0.047 0.000 1.266 115 I HN 0.486 nan 8.210 nan 0.000 0.434 116 I N 5.083 125.606 120.570 -0.079 0.000 2.382 116 I HA 0.441 4.612 4.170 0.001 0.000 0.286 116 I C 0.958 176.995 176.117 -0.133 0.000 1.002 116 I CA -0.274 60.970 61.300 -0.094 0.000 1.135 116 I CB 1.690 39.643 38.000 -0.078 0.000 1.288 116 I HN 0.692 nan 8.210 nan 0.000 0.448 117 G N 5.617 114.316 108.800 -0.167 0.000 2.529 117 G HA2 0.117 4.078 3.960 0.001 0.000 0.277 117 G HA3 0.117 4.078 3.960 0.001 0.000 0.277 117 G C -0.105 174.577 174.900 -0.363 0.000 1.383 117 G CA -0.556 44.386 45.100 -0.262 0.000 1.050 117 G HN 0.674 nan 8.290 nan 0.000 0.526 118 N N -0.234 118.078 118.700 -0.646 0.000 2.508 118 N HA 0.225 4.966 4.740 0.001 0.000 0.285 118 N C -0.424 174.670 175.510 -0.694 0.000 1.144 118 N CA -0.272 52.294 53.050 -0.807 0.000 0.978 118 N CB 1.468 39.002 38.487 -1.590 0.000 1.180 118 N HN 0.519 nan 8.380 nan 0.000 0.484 119 D N -0.300 119.915 120.400 -0.308 0.000 2.945 119 D HA -0.158 4.482 4.640 0.001 0.000 0.225 119 D C -1.158 175.120 176.300 -0.037 0.000 1.158 119 D CA 0.520 54.503 54.000 -0.029 0.000 0.805 119 D CB -0.922 39.920 40.800 0.070 0.000 1.098 119 D HN 0.205 nan 8.370 nan 0.000 0.426 120 V N 0.843 120.716 119.914 -0.068 0.000 2.465 120 V HA 0.411 4.531 4.120 0.001 0.000 0.279 120 V C 0.247 176.418 176.094 0.128 0.000 1.045 120 V CA -0.558 61.729 62.300 -0.022 0.000 0.938 120 V CB 1.332 33.100 31.823 -0.091 0.000 0.986 120 V HN 0.302 nan 8.190 nan 0.000 0.467 121 W N 7.356 128.621 121.300 -0.059 0.000 2.361 121 W HA 0.700 5.360 4.660 0.000 0.000 0.314 121 W C -0.983 175.504 176.519 -0.053 0.000 1.041 121 W CA -1.746 55.575 57.345 -0.039 0.000 1.241 121 W CB 0.894 30.354 29.460 0.001 0.000 1.279 121 W HN 0.390 nan 8.180 nan 0.000 0.436 122 I N 6.885 127.450 120.570 -0.010 0.000 2.362 122 I HA 0.431 4.601 4.170 0.001 0.000 0.289 122 I C 1.250 177.190 176.117 -0.294 0.000 0.994 122 I CA -0.902 60.270 61.300 -0.212 0.000 1.158 122 I CB 1.125 39.076 38.000 -0.082 0.000 1.315 122 I HN 0.584 nan 8.210 nan 0.000 0.451 123 G N 4.993 113.523 108.800 -0.450 0.000 2.750 123 G HA2 0.103 4.064 3.960 0.001 0.000 0.250 123 G HA3 0.103 4.064 3.960 0.001 0.000 0.250 123 G C -0.105 174.729 174.900 -0.111 0.000 1.230 123 G CA -0.559 44.344 45.100 -0.329 0.000 0.883 123 G HN 0.761 nan 8.290 nan 0.000 0.573 124 K N -0.706 119.666 120.400 -0.047 0.000 2.168 124 K HA 0.189 4.510 4.320 0.001 0.000 0.258 124 K C -0.386 176.213 176.600 -0.003 0.000 1.010 124 K CA 0.058 56.347 56.287 0.003 0.000 0.929 124 K CB 0.635 33.147 32.500 0.019 0.000 0.998 124 K HN 0.358 nan 8.250 nan 0.000 0.479 125 D N -0.360 120.058 120.400 0.030 0.000 2.737 125 D HA -0.141 4.499 4.640 0.001 0.000 0.233 125 D C -0.610 175.692 176.300 0.003 0.000 1.155 125 D CA 0.694 54.709 54.000 0.025 0.000 0.667 125 D CB -1.211 39.598 40.800 0.015 0.000 1.060 125 D HN 0.316 nan 8.370 nan 0.000 0.427 126 V N 0.225 120.138 119.914 -0.002 0.000 2.686 126 V HA 0.369 4.489 4.120 0.001 0.000 0.295 126 V C 0.831 176.921 176.094 -0.008 0.000 1.057 126 V CA -0.621 61.664 62.300 -0.024 0.000 1.012 126 V CB 2.224 34.016 31.823 -0.051 0.000 1.006 126 V HN -0.058 nan 8.190 nan 0.000 0.477 127 V N 5.856 125.759 119.914 -0.018 0.000 2.448 127 V HA 0.495 4.616 4.120 0.001 0.000 0.295 127 V C -0.291 175.788 176.094 -0.026 0.000 1.025 127 V CA -0.392 61.898 62.300 -0.016 0.000 0.859 127 V CB 1.647 33.462 31.823 -0.013 0.000 0.988 127 V HN 0.639 nan 8.190 nan 0.000 0.431 128 I N 5.794 126.346 120.570 -0.030 0.000 2.355 128 I HA 0.385 4.556 4.170 0.001 0.000 0.288 128 I C 0.075 176.169 176.117 -0.039 0.000 0.999 128 I CA -0.376 60.902 61.300 -0.037 0.000 1.163 128 I CB 1.547 39.523 38.000 -0.041 0.000 1.316 128 I HN 0.420 nan 8.210 nan 0.000 0.454 129 M N 7.378 126.958 119.600 -0.034 0.000 2.198 129 M HA 0.334 4.815 4.480 0.001 0.000 0.315 129 M C -2.268 174.010 176.300 -0.037 0.000 1.134 129 M CA -2.754 52.528 55.300 -0.029 0.000 1.171 129 M CB -0.774 31.810 32.600 -0.026 0.000 1.413 129 M HN 0.129 nan 8.290 nan 0.000 0.467 130 P HA 0.186 nan 4.420 nan 0.000 0.269 130 P C 0.451 177.732 177.300 -0.032 0.000 1.215 130 P CA 0.299 63.377 63.100 -0.036 0.000 0.780 130 P CB 0.239 31.924 31.700 -0.025 0.000 0.898 131 G N 0.739 109.519 108.800 -0.034 0.000 2.341 131 G HA2 -0.180 3.781 3.960 0.001 0.000 0.292 131 G HA3 -0.180 3.781 3.960 0.001 0.000 0.292 131 G C -0.129 174.755 174.900 -0.027 0.000 1.021 131 G CA -0.096 44.988 45.100 -0.026 0.000 0.905 131 G HN 0.481 nan 8.290 nan 0.000 0.508 132 V N 0.062 119.955 119.914 -0.035 0.000 2.435 132 V HA 0.564 4.684 4.120 0.001 0.000 0.290 132 V C 0.501 176.572 176.094 -0.038 0.000 1.030 132 V CA -0.619 61.660 62.300 -0.034 0.000 0.881 132 V CB 1.889 33.690 31.823 -0.038 0.000 0.983 132 V HN 0.490 nan 8.190 nan 0.000 0.445 133 K N 5.335 125.715 120.400 -0.033 0.000 2.185 133 K HA 0.682 5.002 4.320 0.001 0.000 0.269 133 K C -1.254 175.321 176.600 -0.042 0.000 0.987 133 K CA -0.517 55.748 56.287 -0.037 0.000 0.865 133 K CB 1.176 33.660 32.500 -0.027 0.000 1.090 133 K HN 0.648 nan 8.250 nan 0.000 0.450 134 I N 3.388 123.925 120.570 -0.055 0.000 2.433 134 I HA 0.293 4.464 4.170 0.001 0.000 0.292 134 I C 0.713 176.782 176.117 -0.079 0.000 1.001 134 I CA -1.101 60.161 61.300 -0.064 0.000 1.119 134 I CB 1.950 39.907 38.000 -0.073 0.000 1.289 134 I HN 0.812 nan 8.210 nan 0.000 0.438 135 G N 3.823 112.582 108.800 -0.069 0.000 2.594 135 G HA2 0.086 4.046 3.960 0.001 0.000 0.243 135 G HA3 0.086 4.046 3.960 0.001 0.000 0.243 135 G C -0.290 174.517 174.900 -0.154 0.000 1.229 135 G CA -0.414 44.641 45.100 -0.075 0.000 0.843 135 G HN 0.562 nan 8.290 nan 0.000 0.578 136 D N -0.001 120.298 120.400 -0.168 0.000 2.455 136 D HA 0.303 4.944 4.640 0.001 0.000 0.241 136 D C 1.448 177.426 176.300 -0.536 0.000 1.138 136 D CA 1.572 55.370 54.000 -0.336 0.000 0.877 136 D CB 0.940 41.634 40.800 -0.176 0.000 1.187 136 D HN 0.834 nan 8.370 nan 0.000 0.451 137 G N 1.176 109.616 108.800 -0.600 0.000 2.225 137 G HA2 -0.138 3.822 3.960 0.001 0.000 0.267 137 G HA3 -0.138 3.822 3.960 0.001 0.000 0.267 137 G C 0.395 174.997 174.900 -0.496 0.000 1.024 137 G CA 0.470 45.112 45.100 -0.762 0.000 0.784 137 G HN 0.768 nan 8.290 nan 0.000 0.507 138 A N -0.775 121.889 122.820 -0.260 0.000 2.293 138 A HA 0.846 5.166 4.320 0.001 0.000 0.302 138 A C 0.166 177.725 177.584 -0.042 0.000 1.119 138 A CA -0.512 51.449 52.037 -0.127 0.000 0.823 138 A CB 0.892 19.829 19.000 -0.105 0.000 1.097 138 A HN 0.734 nan 8.150 nan 0.000 0.491 139 I N 1.556 122.104 120.570 -0.036 0.000 2.389 139 I HA 0.311 4.481 4.170 0.001 0.000 0.288 139 I C -0.918 175.089 176.117 -0.184 0.000 0.999 139 I CA -0.606 60.657 61.300 -0.061 0.000 1.129 139 I CB 1.992 40.003 38.000 0.019 0.000 1.288 139 I HN 0.262 nan 8.210 nan 0.000 0.444 140 V N 6.420 126.168 119.914 -0.276 0.000 2.311 140 V HA 0.433 4.553 4.120 0.001 0.000 0.275 140 V C 0.726 176.608 176.094 -0.353 0.000 1.022 140 V CA -0.760 61.389 62.300 -0.251 0.000 0.830 140 V CB 1.207 32.919 31.823 -0.185 0.000 1.012 140 V HN 0.855 nan 8.190 nan 0.000 0.452 141 A N 4.572 127.221 122.820 -0.285 0.000 2.587 141 A HA 0.502 4.822 4.320 0.001 0.000 0.233 141 A C 1.035 178.479 177.584 -0.233 0.000 1.049 141 A CA 0.556 52.426 52.037 -0.278 0.000 0.754 141 A CB 0.085 18.981 19.000 -0.173 0.000 0.977 141 A HN 1.476 nan 8.150 nan 0.000 0.509 142 A N 2.585 125.269 122.820 -0.226 0.000 2.555 142 A HA 0.340 4.661 4.320 0.001 0.000 0.233 142 A C 1.137 178.664 177.584 -0.095 0.000 1.060 142 A CA 0.606 52.555 52.037 -0.146 0.000 0.759 142 A CB -0.292 18.648 19.000 -0.101 0.000 0.995 142 A HN 1.335 nan 8.150 nan 0.000 0.506 143 N N -0.483 118.177 118.700 -0.067 0.000 2.800 143 N HA -0.150 4.591 4.740 0.001 0.000 0.250 143 N C -0.034 175.447 175.510 -0.049 0.000 1.078 143 N CA 1.160 54.183 53.050 -0.045 0.000 0.804 143 N CB -1.234 37.231 38.487 -0.035 0.000 1.135 143 N HN 0.662 nan 8.380 nan 0.000 0.565 144 S N -0.155 115.506 115.700 -0.065 0.000 2.645 144 S HA 0.550 5.021 4.470 0.001 0.000 0.266 144 S C 0.509 175.081 174.600 -0.047 0.000 1.258 144 S CA -0.420 57.744 58.200 -0.061 0.000 0.990 144 S CB 2.654 65.806 63.200 -0.080 0.000 0.967 144 S HN 0.075 nan 8.310 nan 0.000 0.556 145 V N 2.281 122.170 119.914 -0.042 0.000 2.419 145 V HA 0.273 4.393 4.120 0.001 0.000 0.287 145 V C -0.743 175.329 176.094 -0.037 0.000 1.017 145 V CA -0.660 61.620 62.300 -0.034 0.000 0.844 145 V CB 1.590 33.397 31.823 -0.027 0.000 1.011 145 V HN 0.666 nan 8.190 nan 0.000 0.429 146 V N 6.392 126.283 119.914 -0.039 0.000 2.368 146 V HA 0.172 4.293 4.120 0.001 0.000 0.266 146 V C 0.958 177.032 176.094 -0.034 0.000 1.045 146 V CA 0.184 62.461 62.300 -0.040 0.000 0.899 146 V CB 1.163 32.959 31.823 -0.046 0.000 1.006 146 V HN 0.798 nan 8.190 nan 0.000 0.470 147 V N 2.154 122.049 119.914 -0.030 0.000 3.621 147 V HA 0.363 4.483 4.120 0.001 0.000 0.263 147 V C 0.510 176.589 176.094 -0.025 0.000 1.272 147 V CA 0.336 62.620 62.300 -0.026 0.000 1.080 147 V CB -0.433 31.376 31.823 -0.024 0.000 0.816 147 V HN 0.835 nan 8.190 nan 0.000 0.451 148 K N -0.205 120.180 120.400 -0.025 0.000 2.444 148 K HA 0.635 4.955 4.320 0.001 0.000 0.252 148 K C -1.467 175.118 176.600 -0.025 0.000 0.993 148 K CA -0.911 55.363 56.287 -0.022 0.000 0.847 148 K CB 1.059 33.548 32.500 -0.018 0.000 1.340 148 K HN -0.071 nan 8.250 nan 0.000 0.446 149 D N 0.542 120.929 120.400 -0.021 0.000 2.443 149 D HA 0.100 4.740 4.640 0.001 0.000 0.234 149 D C -0.446 175.841 176.300 -0.022 0.000 1.172 149 D CA 0.540 54.527 54.000 -0.021 0.000 0.878 149 D CB 0.326 41.117 40.800 -0.014 0.000 1.204 149 D HN 0.379 nan 8.370 nan 0.000 0.453 150 I N 1.063 121.617 120.570 -0.026 0.000 2.498 150 I HA 0.423 4.594 4.170 0.001 0.000 0.290 150 I C 0.045 176.152 176.117 -0.017 0.000 1.032 150 I CA -1.014 60.270 61.300 -0.026 0.000 1.073 150 I CB 1.853 39.828 38.000 -0.041 0.000 1.251 150 I HN 0.355 nan 8.210 nan 0.000 0.426 151 A N 7.657 130.477 122.820 -0.000 0.000 2.366 151 A HA 0.605 4.925 4.320 0.001 0.000 0.249 151 A C -2.465 175.137 177.584 0.031 0.000 1.084 151 A CA -1.152 50.898 52.037 0.022 0.000 0.794 151 A CB -0.348 18.674 19.000 0.038 0.000 1.034 151 A HN 0.385 nan 8.150 nan 0.000 0.491 152 P HA 0.095 nan 4.420 nan 0.000 0.269 152 P C -0.539 176.875 177.300 0.191 0.000 1.217 152 P CA 0.504 63.664 63.100 0.100 0.000 0.783 152 P CB -0.115 31.725 31.700 0.234 0.000 0.898 153 Y N -2.659 117.684 120.300 0.071 0.000 3.515 153 Y HA -0.238 4.312 4.550 0.001 0.000 0.214 153 Y C 0.687 176.561 175.900 -0.042 0.000 1.166 153 Y CA 0.385 58.510 58.100 0.042 0.000 1.435 153 Y CB -1.600 36.937 38.460 0.128 0.000 1.414 153 Y HN 0.282 nan 8.280 nan 0.000 0.608 154 M N 0.172 119.796 119.600 0.041 0.000 2.367 154 M HA 0.392 4.873 4.480 0.001 0.000 0.339 154 M C -0.248 176.031 176.300 -0.035 0.000 1.177 154 M CA -1.082 54.219 55.300 0.003 0.000 1.068 154 M CB 1.362 33.964 32.600 0.002 0.000 1.602 154 M HN 0.118 nan 8.290 nan 0.000 0.457 155 L N 2.732 123.929 121.223 -0.043 0.000 2.265 155 L HA 0.768 5.109 4.340 0.001 0.000 0.289 155 L C -0.733 176.102 176.870 -0.059 0.000 1.033 155 L CA -0.287 54.519 54.840 -0.057 0.000 0.814 155 L CB 0.299 42.327 42.059 -0.053 0.000 1.203 155 L HN 0.805 nan 8.230 nan 0.000 0.423 156 A N 3.119 125.892 122.820 -0.078 0.000 2.469 156 A HA 1.018 5.338 4.320 0.001 0.000 0.299 156 A C -0.382 177.147 177.584 -0.091 0.000 1.098 156 A CA 0.045 52.039 52.037 -0.072 0.000 0.737 156 A CB 1.800 20.761 19.000 -0.064 0.000 1.312 156 A HN 1.073 nan 8.150 nan 0.000 0.414 157 G N -1.296 107.459 108.800 -0.074 0.000 2.489 157 G HA2 0.821 4.782 3.960 0.001 0.000 0.291 157 G HA3 0.821 4.782 3.960 0.001 0.000 0.291 157 G C -0.195 174.671 174.900 -0.058 0.000 1.487 157 G CA 0.487 45.540 45.100 -0.079 0.000 0.795 157 G HN 2.645 nan 8.290 nan 0.000 0.513 158 G N -0.324 108.443 108.800 -0.055 0.000 2.408 158 G HA2 0.400 4.361 3.960 0.001 0.000 0.682 158 G HA3 0.400 4.361 3.960 0.001 0.000 0.682 158 G C -1.307 173.571 174.900 -0.038 0.000 1.303 158 G CA -0.051 45.024 45.100 -0.042 0.000 0.966 158 G HN 1.708 nan 8.290 nan 0.000 0.560 159 N N 1.301 119.983 118.700 -0.030 0.000 2.609 159 N HA 0.593 5.333 4.740 0.001 0.000 0.268 159 N C -1.565 173.931 175.510 -0.023 0.000 1.106 159 N CA -0.978 52.056 53.050 -0.027 0.000 0.823 159 N CB 1.358 39.830 38.487 -0.024 0.000 1.263 159 N HN 0.687 nan 8.380 nan 0.000 0.533 160 P HA 0.340 nan 4.420 nan 0.000 0.273 160 P C -0.705 176.577 177.300 -0.029 0.000 1.250 160 P CA -0.585 62.500 63.100 -0.025 0.000 0.793 160 P CB 0.635 32.322 31.700 -0.023 0.000 1.011 161 A N 1.975 124.775 122.820 -0.034 0.000 2.354 161 A HA 0.369 4.689 4.320 0.001 0.000 0.269 161 A C 0.176 177.739 177.584 -0.035 0.000 1.109 161 A CA -0.416 51.597 52.037 -0.040 0.000 0.800 161 A CB -0.200 18.770 19.000 -0.049 0.000 1.045 161 A HN 0.604 nan 8.150 nan 0.000 0.489 162 N N 0.807 119.486 118.700 -0.035 0.000 2.312 162 N HA 0.285 5.025 4.740 0.001 0.000 0.296 162 N C -1.148 174.344 175.510 -0.031 0.000 1.193 162 N CA -0.559 52.474 53.050 -0.029 0.000 0.773 162 N CB 1.699 40.172 38.487 -0.024 0.000 1.435 162 N HN 0.735 nan 8.380 nan 0.000 0.484 163 E N 0.837 121.022 120.200 -0.025 0.000 2.257 163 E HA 0.155 4.505 4.350 0.001 0.000 0.278 163 E C 0.689 177.276 176.600 -0.022 0.000 1.049 163 E CA 0.100 56.486 56.400 -0.023 0.000 0.876 163 E CB 0.741 30.433 29.700 -0.013 0.000 1.035 163 E HN 0.468 nan 8.360 nan 0.000 0.419 164 I N 3.398 123.951 120.570 -0.027 0.000 2.628 164 I HA 0.060 4.231 4.170 0.001 0.000 0.255 164 I C 0.824 176.930 176.117 -0.018 0.000 1.119 164 I CA 0.493 61.779 61.300 -0.024 0.000 1.448 164 I CB 0.243 38.225 38.000 -0.031 0.000 1.133 164 I HN 0.375 nan 8.210 nan 0.000 0.438 165 K N 0.221 120.609 120.400 -0.021 0.000 2.642 165 K HA 0.291 4.611 4.320 0.001 0.000 0.290 165 K C -1.508 175.078 176.600 -0.023 0.000 1.006 165 K CA -0.675 55.602 56.287 -0.017 0.000 0.869 165 K CB 1.412 33.901 32.500 -0.018 0.000 1.499 165 K HN -0.145 nan 8.250 nan 0.000 0.403 166 Q N 1.263 121.052 119.800 -0.018 0.000 2.259 166 Q HA 0.303 4.644 4.340 0.001 0.000 0.246 166 Q C 0.565 176.509 176.000 -0.093 0.000 0.920 166 Q CA -0.286 55.503 55.803 -0.023 0.000 0.895 166 Q CB 1.413 30.159 28.738 0.013 0.000 1.220 166 Q HN 0.501 nan 8.270 nan 0.000 0.439 167 R N 1.193 121.563 120.500 -0.216 0.000 2.161 167 R HA 0.117 4.457 4.340 0.001 0.000 0.213 167 R C -0.213 175.669 176.300 -0.696 0.000 1.055 167 R CA 0.824 56.590 56.100 -0.557 0.000 0.996 167 R CB 0.432 30.189 30.300 -0.904 0.000 0.901 167 R HN 0.414 nan 8.270 nan 0.000 0.456 168 F N -0.633 119.359 119.950 0.070 0.000 2.715 168 F HA 0.160 4.687 4.527 0.001 0.000 0.318 168 F C -0.675 175.128 175.800 0.006 0.000 1.141 168 F CA -1.893 56.120 58.000 0.021 0.000 0.950 168 F CB 0.734 39.720 39.000 -0.023 0.000 1.374 168 F HN -0.087 nan 8.300 nan 0.000 0.477 169 D N 0.228 120.757 120.400 0.214 0.000 2.423 169 D HA 0.055 4.696 4.640 0.001 0.000 0.238 169 D C 0.958 177.309 176.300 0.086 0.000 1.142 169 D CA -0.271 53.794 54.000 0.107 0.000 0.884 169 D CB 0.836 41.677 40.800 0.068 0.000 1.199 169 D HN 0.390 nan 8.370 nan 0.000 0.438 170 Q N 1.005 120.841 119.800 0.060 0.000 2.118 170 Q HA -0.257 4.083 4.340 0.001 0.000 0.211 170 Q C 1.271 177.287 176.000 0.026 0.000 0.998 170 Q CA 1.963 57.793 55.803 0.046 0.000 0.872 170 Q CB -0.677 28.084 28.738 0.037 0.000 0.925 170 Q HN 0.796 nan 8.270 nan 0.000 0.414 171 D N -1.243 119.167 120.400 0.016 0.000 2.137 171 D HA -0.161 4.479 4.640 0.001 0.000 0.189 171 D C 1.587 177.870 176.300 -0.028 0.000 0.998 171 D CA 2.368 56.366 54.000 -0.003 0.000 0.839 171 D CB -0.434 40.363 40.800 -0.005 0.000 0.962 171 D HN 0.302 nan 8.370 nan 0.000 0.446 172 T N 0.691 115.219 114.554 -0.043 0.000 2.653 172 T HA -0.176 4.174 4.350 0.001 0.000 0.268 172 T C 2.199 176.812 174.700 -0.145 0.000 1.035 172 T CA 1.624 63.656 62.100 -0.114 0.000 1.154 172 T CB -0.404 68.370 68.868 -0.157 0.000 0.862 172 T HN 0.230 nan 8.240 nan 0.000 0.441 173 I N 1.240 121.758 120.570 -0.087 0.000 2.127 173 I HA -0.234 3.936 4.170 0.001 0.000 0.241 173 I C 2.295 178.366 176.117 -0.076 0.000 1.075 173 I CA 1.557 62.773 61.300 -0.139 0.000 1.334 173 I CB -0.546 37.452 38.000 -0.004 0.000 1.040 173 I HN 0.326 nan 8.210 nan 0.000 0.405 174 N N 0.085 118.774 118.700 -0.019 0.000 2.192 174 N HA -0.235 4.505 4.740 0.001 0.000 0.188 174 N C 1.836 177.339 175.510 -0.011 0.000 1.013 174 N CA 1.092 54.145 53.050 0.005 0.000 0.863 174 N CB -0.051 38.442 38.487 0.009 0.000 0.990 174 N HN 0.464 nan 8.380 nan 0.000 0.430 175 Q N 0.623 120.397 119.800 -0.044 0.000 2.020 175 Q HA -0.071 4.269 4.340 0.001 0.000 0.198 175 Q C 2.258 178.221 176.000 -0.062 0.000 0.974 175 Q CA 0.934 56.708 55.803 -0.048 0.000 0.829 175 Q CB -0.300 28.399 28.738 -0.065 0.000 0.894 175 Q HN 0.439 nan 8.270 nan 0.000 0.433 176 L N 0.759 121.919 121.223 -0.105 0.000 2.079 176 L HA -0.198 4.142 4.340 0.001 0.000 0.210 176 L C 2.325 179.162 176.870 -0.055 0.000 1.081 176 L CA 0.889 55.670 54.840 -0.099 0.000 0.752 176 L CB -0.442 41.531 42.059 -0.142 0.000 0.896 176 L HN 0.212 nan 8.230 nan 0.000 0.433 177 L N -0.812 120.439 121.223 0.046 0.000 2.465 177 L HA -0.146 4.195 4.340 0.001 0.000 0.224 177 L C 1.988 178.887 176.870 0.049 0.000 1.145 177 L CA 0.523 55.447 54.840 0.141 0.000 0.834 177 L CB -0.370 41.793 42.059 0.172 0.000 0.944 177 L HN 0.301 nan 8.230 nan 0.000 0.451 178 D N -0.036 120.361 120.400 -0.005 0.000 2.290 178 D HA -0.064 4.576 4.640 0.001 0.000 0.224 178 D C 2.351 178.630 176.300 -0.035 0.000 0.967 178 D CA 0.828 54.826 54.000 -0.004 0.000 0.893 178 D CB 0.315 41.117 40.800 0.005 0.000 1.037 178 D HN 0.003 nan 8.370 nan 0.000 0.477 179 I N 0.852 121.382 120.570 -0.066 0.000 2.163 179 I HA -0.167 4.004 4.170 0.001 0.000 0.243 179 I C 0.918 176.877 176.117 -0.263 0.000 1.085 179 I CA 0.578 61.848 61.300 -0.050 0.000 1.347 179 I CB -1.067 36.916 38.000 -0.029 0.000 1.044 179 I HN 0.320 nan 8.210 nan 0.000 0.408 180 K N 0.692 120.701 120.400 -0.651 0.000 3.653 180 K HA -0.244 4.077 4.320 0.001 0.000 0.275 180 K C 0.806 176.460 176.600 -1.577 0.000 0.962 180 K CA 0.594 56.074 56.287 -1.344 0.000 0.773 180 K CB -1.446 30.675 32.500 -0.632 0.000 1.463 180 K HN 0.882 nan 8.250 nan 0.000 0.450 181 W N 0.349 120.633 121.300 -1.693 0.000 2.350 181 W HA -0.234 4.426 4.660 0.001 0.000 0.289 181 W C 1.224 176.980 176.519 -1.272 0.000 1.215 181 W CA 1.412 57.486 57.345 -2.119 0.000 1.236 181 W CB -1.209 27.313 29.460 -1.564 0.000 1.130 181 W HN 0.601 nan 8.180 nan 0.000 0.541 182 W N 2.109 122.646 121.300 -1.272 0.000 2.424 182 W HA -0.051 4.609 4.660 0.000 0.000 0.264 182 W C 1.197 177.613 176.519 -0.171 0.000 1.229 182 W CA 1.015 57.859 57.345 -0.835 0.000 1.208 182 W CB -1.960 26.927 29.460 -0.954 0.000 1.127 182 W HN -0.206 nan 8.180 nan 0.000 0.588 183 N N -0.563 118.071 118.700 -0.109 0.000 2.336 183 N HA -0.029 4.711 4.740 0.001 0.000 0.189 183 N C -0.357 175.338 175.510 0.308 0.000 1.113 183 N CA 0.268 53.419 53.050 0.168 0.000 0.858 183 N CB -0.255 38.311 38.487 0.132 0.000 0.970 183 N HN 0.048 nan 8.380 nan 0.000 0.471 184 W N 2.008 123.384 121.300 0.126 0.000 2.313 184 W HA 0.387 5.047 4.660 0.000 0.000 0.328 184 W C -1.938 174.674 176.519 0.155 0.000 1.197 184 W CA -2.915 54.499 57.345 0.116 0.000 1.235 184 W CB -0.922 28.597 29.460 0.097 0.000 1.158 184 W HN -0.131 nan 8.180 nan 0.000 0.578 185 P HA -0.072 nan 4.420 nan 0.000 0.266 185 P C 1.156 178.617 177.300 0.269 0.000 1.193 185 P CA 0.221 63.467 63.100 0.244 0.000 0.770 185 P CB 0.755 32.545 31.700 0.149 0.000 0.836 186 I N 1.837 122.559 120.570 0.253 0.000 2.493 186 I HA -0.251 3.919 4.170 0.001 0.000 0.254 186 I C 0.935 177.147 176.117 0.158 0.000 1.160 186 I CA 1.608 63.045 61.300 0.230 0.000 1.445 186 I CB -0.270 37.873 38.000 0.239 0.000 1.086 186 I HN 0.327 nan 8.210 nan 0.000 0.433 187 D N 0.481 120.958 120.400 0.129 0.000 2.265 187 D HA -0.213 4.428 4.640 0.001 0.000 0.208 187 D C 2.000 178.344 176.300 0.074 0.000 0.977 187 D CA 1.423 55.474 54.000 0.084 0.000 0.871 187 D CB -0.036 40.801 40.800 0.062 0.000 0.925 187 D HN 0.432 nan 8.370 nan 0.000 0.485 188 I N -0.237 120.397 120.570 0.107 0.000 2.499 188 I HA -0.045 4.125 4.170 0.001 0.000 0.243 188 I C 2.105 178.325 176.117 0.171 0.000 1.085 188 I CA 0.162 61.521 61.300 0.098 0.000 1.422 188 I CB -0.083 37.947 38.000 0.050 0.000 1.165 188 I HN -0.077 nan 8.210 nan 0.000 0.440 189 I N 1.470 122.210 120.570 0.282 0.000 2.229 189 I HA -0.411 3.760 4.170 0.001 0.000 0.250 189 I C 2.375 178.523 176.117 0.051 0.000 1.096 189 I CA 1.434 62.860 61.300 0.211 0.000 1.358 189 I CB -0.556 37.557 38.000 0.189 0.000 1.047 189 I HN 0.379 nan 8.210 nan 0.000 0.422 190 N N 1.003 119.739 118.700 0.060 0.000 2.137 190 N HA -0.203 4.537 4.740 0.001 0.000 0.190 190 N C 0.793 176.302 175.510 -0.002 0.000 1.017 190 N CA 1.358 54.420 53.050 0.019 0.000 0.859 190 N CB -0.020 38.491 38.487 0.040 0.000 1.002 190 N HN 0.538 nan 8.380 nan 0.000 0.428 191 E N -0.242 119.964 120.200 0.009 0.000 2.411 191 E HA 0.188 4.539 4.350 0.001 0.000 0.204 191 E C -0.097 176.493 176.600 -0.018 0.000 1.059 191 E CA -0.144 56.251 56.400 -0.009 0.000 1.112 191 E CB 0.253 29.948 29.700 -0.008 0.000 1.168 191 E HN 0.314 nan 8.360 nan 0.000 0.445 192 N N -0.062 118.617 118.700 -0.035 0.000 1.938 192 N HA 0.112 4.852 4.740 0.001 0.000 0.225 192 N C 1.332 176.750 175.510 -0.153 0.000 1.400 192 N CA 0.034 53.048 53.050 -0.060 0.000 0.772 192 N CB 0.614 39.113 38.487 0.020 0.000 1.124 192 N HN 0.111 nan 8.380 nan 0.000 0.513 193 I N 1.920 122.388 120.570 -0.169 0.000 2.227 193 I HA -0.346 3.825 4.170 0.001 0.000 0.250 193 I C 1.688 177.673 176.117 -0.220 0.000 1.087 193 I CA 1.626 62.782 61.300 -0.239 0.000 1.352 193 I CB -0.106 37.794 38.000 -0.167 0.000 1.043 193 I HN 0.077 nan 8.210 nan 0.000 0.425 194 D N 0.818 121.129 120.400 -0.149 0.000 2.097 194 D HA -0.156 4.484 4.640 0.001 0.000 0.197 194 D C 2.059 178.274 176.300 -0.141 0.000 0.984 194 D CA 1.303 55.228 54.000 -0.125 0.000 0.826 194 D CB -0.202 40.546 40.800 -0.086 0.000 0.973 194 D HN 0.339 nan 8.370 nan 0.000 0.460 195 K N 0.079 120.395 120.400 -0.140 0.000 2.515 195 K HA 0.039 4.360 4.320 0.001 0.000 0.196 195 K C 1.864 178.335 176.600 -0.215 0.000 1.038 195 K CA 0.242 56.445 56.287 -0.141 0.000 0.967 195 K CB 0.243 32.682 32.500 -0.100 0.000 0.780 195 K HN 0.167 nan 8.250 nan 0.000 0.483 196 I N -0.251 120.132 120.570 -0.310 0.000 3.081 196 I HA -0.108 4.063 4.170 0.001 0.000 0.274 196 I C 1.488 177.395 176.117 -0.349 0.000 1.178 196 I CA 0.468 61.474 61.300 -0.489 0.000 1.460 196 I CB 0.241 37.700 38.000 -0.901 0.000 1.137 196 I HN 0.034 nan 8.210 nan 0.000 0.443 197 L N 0.810 121.879 121.223 -0.256 0.000 2.291 197 L HA -0.125 4.216 4.340 0.001 0.000 0.214 197 L C 1.066 177.878 176.870 -0.097 0.000 1.120 197 L CA 0.900 55.648 54.840 -0.154 0.000 0.799 197 L CB -0.371 41.611 42.059 -0.128 0.000 0.925 197 L HN 0.390 nan 8.230 nan 0.000 0.446 198 D N -3.276 117.055 120.400 -0.115 0.000 2.538 198 D HA -0.009 4.631 4.640 0.001 0.000 0.231 198 D C 0.446 176.673 176.300 -0.122 0.000 1.229 198 D CA -0.384 53.564 54.000 -0.087 0.000 0.828 198 D CB -0.216 40.541 40.800 -0.071 0.000 1.035 198 D HN -0.094 nan 8.370 nan 0.000 0.495 199 N N -0.197 118.404 118.700 -0.166 0.000 2.713 199 N HA -0.226 4.515 4.740 0.001 0.000 0.251 199 N C 0.711 176.106 175.510 -0.190 0.000 1.117 199 N CA 1.188 54.101 53.050 -0.229 0.000 0.770 199 N CB -1.561 36.714 38.487 -0.353 0.000 1.137 199 N HN 0.466 nan 8.380 nan 0.000 0.566 200 S N -2.227 113.385 115.700 -0.146 0.000 2.593 200 S HA 0.117 4.587 4.470 0.001 0.000 0.217 200 S C 1.828 176.372 174.600 -0.094 0.000 0.966 200 S CA 0.437 58.571 58.200 -0.110 0.000 0.914 200 S CB 0.011 63.159 63.200 -0.087 0.000 0.776 200 S HN 0.276 nan 8.310 nan 0.000 0.523 201 I N 1.979 122.481 120.570 -0.112 0.000 2.700 201 I HA 0.069 4.239 4.170 0.001 0.000 0.261 201 I C 1.877 177.977 176.117 -0.028 0.000 1.219 201 I CA 0.713 61.976 61.300 -0.061 0.000 1.463 201 I CB -1.248 36.694 38.000 -0.097 0.000 1.092 201 I HN 0.586 nan 8.210 nan 0.000 0.452 202 I N -0.628 119.901 120.570 -0.069 0.000 2.614 202 I HA -0.188 3.983 4.170 0.001 0.000 0.258 202 I C 2.727 178.821 176.117 -0.039 0.000 1.189 202 I CA 1.315 62.580 61.300 -0.059 0.000 1.462 202 I CB -0.577 37.362 38.000 -0.102 0.000 1.092 202 I HN 0.212 nan 8.210 nan 0.000 0.442 203 R N 0.091 120.567 120.500 -0.041 0.000 2.175 203 R HA -0.002 4.339 4.340 0.001 0.000 0.202 203 R C 2.188 178.476 176.300 -0.021 0.000 1.018 203 R CA 0.253 56.334 56.100 -0.032 0.000 1.029 203 R CB 0.222 30.498 30.300 -0.039 0.000 0.959 203 R HN 0.239 nan 8.270 nan 0.000 0.480 204 E N 1.202 121.392 120.200 -0.017 0.000 2.001 204 E HA -0.114 4.236 4.350 0.001 0.000 0.195 204 E C 1.680 178.278 176.600 -0.004 0.000 1.002 204 E CA 1.224 57.617 56.400 -0.012 0.000 0.819 204 E CB -1.101 28.595 29.700 -0.007 0.000 0.769 204 E HN 0.206 nan 8.360 nan 0.000 0.454 205 V N 0.000 119.930 119.914 0.027 0.000 2.409 205 V HA 0.000 4.120 4.120 0.001 0.000 0.244 205 V CA 0.000 62.326 62.300 0.043 0.000 1.235 205 V CB 0.000 31.879 31.823 0.093 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556