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 2d13_1_A DATA FIRST_RESID 2 DATA SEQUENCE VGLADVAVLY SGGKDSNYAL YWALKSGLRV RYLVSMVSEN XXXXXXXXXN DATA SEQUENCE VELTSLQARA LGIPIIKGFT XXEKEKEVED LKNVLEGLKV DGIVAGALAS DATA SEQUENCE RYQKERIENV ARELGLKVYT PAWEKDPYQY MLEIIKLGFK VVFVAVSAYG DATA SEQUENCE LNESWLGREL NYKNLEELKK LSEKYGIHIA GEGGEFETFV LDMPFFKAKI DATA SEQUENCE VIDDAEKFWD GLSGKFIIKR AHLEWK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.048 176.094 -0.076 0.000 1.182 2 V CA 0.000 62.261 62.300 -0.066 0.000 1.235 2 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 3 G N 0.457 109.213 108.800 -0.073 0.000 2.529 3 G HA2 0.557 4.523 3.960 0.010 0.000 0.238 3 G HA3 0.557 4.523 3.960 0.010 0.000 0.238 3 G C 0.176 175.034 174.900 -0.069 0.000 1.207 3 G CA 0.334 45.383 45.100 -0.085 0.000 0.928 3 G HN 1.183 nan 8.290 nan 0.000 0.495 4 L N 0.439 121.613 121.223 -0.082 0.000 2.072 4 L HA 0.431 4.776 4.340 0.010 0.000 0.205 4 L C 1.341 178.193 176.870 -0.031 0.000 1.079 4 L CA 1.613 56.420 54.840 -0.055 0.000 0.752 4 L CB -0.350 41.668 42.059 -0.068 0.000 0.906 4 L HN 0.693 nan 8.230 nan 0.000 0.436 5 A N -1.133 121.662 122.820 -0.043 0.000 2.606 5 A HA 0.536 4.862 4.320 0.010 0.000 0.293 5 A C -1.765 175.807 177.584 -0.020 0.000 1.082 5 A CA -0.653 51.382 52.037 -0.003 0.000 0.685 5 A CB 1.278 20.315 19.000 0.061 0.000 1.284 5 A HN -0.015 nan 8.150 nan 0.000 0.408 6 D N 0.373 120.778 120.400 0.007 0.000 2.193 6 D HA 0.547 5.193 4.640 0.010 0.000 0.244 6 D C -0.082 176.243 176.300 0.041 0.000 1.064 6 D CA 0.242 54.241 54.000 -0.001 0.000 0.845 6 D CB 1.808 42.609 40.800 0.001 0.000 1.148 6 D HN 0.897 nan 8.370 nan 0.000 0.464 7 V N -1.068 118.865 119.914 0.031 0.000 3.181 7 V HA 0.976 5.102 4.120 0.010 0.000 0.308 7 V C -1.101 175.045 176.094 0.087 0.000 1.214 7 V CA -1.204 61.147 62.300 0.085 0.000 1.053 7 V CB 1.677 33.571 31.823 0.119 0.000 1.069 7 V HN 0.534 nan 8.190 nan 0.000 0.441 8 A N 0.998 123.894 122.820 0.126 0.000 2.350 8 A HA 0.908 5.233 4.320 0.010 0.000 0.324 8 A C -0.831 176.832 177.584 0.131 0.000 1.118 8 A CA -0.745 51.378 52.037 0.143 0.000 0.783 8 A CB 1.826 20.916 19.000 0.150 0.000 1.236 8 A HN 1.492 nan 8.150 nan 0.000 0.457 9 V N 3.437 123.426 119.914 0.126 0.000 2.378 9 V HA 0.253 4.379 4.120 0.010 0.000 0.288 9 V C -0.061 176.146 176.094 0.187 0.000 1.016 9 V CA -0.414 61.980 62.300 0.157 0.000 0.840 9 V CB 1.339 33.256 31.823 0.157 0.000 0.994 9 V HN 0.776 nan 8.190 nan 0.000 0.431 10 L N 5.552 126.880 121.223 0.176 0.000 2.562 10 L HA 0.196 4.542 4.340 0.010 0.000 0.271 10 L C -0.696 176.323 176.870 0.248 0.000 1.167 10 L CA 0.459 55.398 54.840 0.165 0.000 0.917 10 L CB -0.392 41.734 42.059 0.112 0.000 1.187 10 L HN 0.600 nan 8.230 nan 0.000 0.482 11 Y N 2.167 122.514 120.300 0.078 0.000 2.409 11 Y HA 0.273 4.829 4.550 0.009 0.000 0.343 11 Y C 0.737 176.691 175.900 0.091 0.000 0.973 11 Y CA -0.381 57.776 58.100 0.095 0.000 1.064 11 Y CB 2.042 40.555 38.460 0.089 0.000 1.207 11 Y HN 0.605 nan 8.280 nan 0.000 0.452 12 S N 0.961 116.506 115.700 -0.257 0.000 2.684 12 S HA 0.397 4.872 4.470 0.010 0.000 0.268 12 S C 1.103 175.604 174.600 -0.165 0.000 1.075 12 S CA 0.263 58.397 58.200 -0.110 0.000 1.184 12 S CB 0.734 63.920 63.200 -0.023 0.000 1.129 12 S HN 1.564 nan 8.310 nan 0.000 0.630 13 G N 0.911 109.372 108.800 -0.565 0.000 2.238 13 G HA2 -0.051 3.914 3.960 0.010 0.000 0.217 13 G HA3 -0.051 3.914 3.960 0.010 0.000 0.217 13 G C 0.612 175.408 174.900 -0.173 0.000 0.996 13 G CA -0.095 44.834 45.100 -0.284 0.000 0.632 13 G HN 1.091 nan 8.290 nan 0.000 0.503 14 G N 0.332 109.069 108.800 -0.104 0.000 2.653 14 G HA2 0.475 4.441 3.960 0.010 0.000 0.265 14 G HA3 0.475 4.441 3.960 0.010 0.000 0.265 14 G C 1.103 176.002 174.900 -0.001 0.000 1.237 14 G CA 0.653 45.749 45.100 -0.007 0.000 0.946 14 G HN 0.891 nan 8.290 nan 0.000 0.522 15 K N -0.892 119.523 120.400 0.025 0.000 2.097 15 K HA -0.093 4.233 4.320 0.010 0.000 0.206 15 K C 1.243 177.921 176.600 0.130 0.000 1.049 15 K CA 1.735 58.044 56.287 0.036 0.000 0.933 15 K CB -0.113 32.320 32.500 -0.112 0.000 0.717 15 K HN 0.345 nan 8.250 nan 0.000 0.442 16 D N 1.354 121.840 120.400 0.142 0.000 2.097 16 D HA -0.089 4.557 4.640 0.010 0.000 0.197 16 D C 2.077 178.543 176.300 0.278 0.000 0.984 16 D CA 1.329 55.478 54.000 0.248 0.000 0.826 16 D CB -0.231 40.684 40.800 0.191 0.000 0.973 16 D HN 0.213 nan 8.370 nan 0.000 0.460 17 S N 0.778 116.577 115.700 0.165 0.000 2.368 17 S HA -0.105 4.371 4.470 0.010 0.000 0.225 17 S C 1.683 176.485 174.600 0.337 0.000 1.030 17 S CA 0.715 59.015 58.200 0.167 0.000 0.999 17 S CB -0.149 62.976 63.200 -0.124 0.000 0.844 17 S HN 0.273 nan 8.310 nan 0.000 0.459 18 N N -0.055 118.850 118.700 0.342 0.000 2.270 18 N HA -0.063 4.682 4.740 0.010 0.000 0.181 18 N C 1.516 177.425 175.510 0.665 0.000 1.016 18 N CA 0.804 54.178 53.050 0.541 0.000 0.870 18 N CB -0.242 38.528 38.487 0.471 0.000 0.979 18 N HN 0.453 nan 8.380 nan 0.000 0.431 19 Y N 2.059 122.636 120.300 0.462 0.000 2.133 19 Y HA -0.098 4.457 4.550 0.008 0.000 0.287 19 Y C 2.424 178.608 175.900 0.473 0.000 1.134 19 Y CA 1.549 59.892 58.100 0.405 0.000 1.133 19 Y CB -0.541 38.048 38.460 0.216 0.000 0.987 19 Y HN 0.023 nan 8.280 nan 0.000 0.502 20 A N 0.200 123.260 122.820 0.400 0.000 1.908 20 A HA -0.222 4.104 4.320 0.010 0.000 0.218 20 A C 2.194 179.978 177.584 0.333 0.000 1.181 20 A CA 1.905 54.129 52.037 0.312 0.000 0.627 20 A CB -1.327 17.847 19.000 0.289 0.000 0.818 20 A HN 0.575 nan 8.150 nan 0.000 0.445 21 L N -1.574 119.858 121.223 0.348 0.000 2.046 21 L HA -0.148 4.198 4.340 0.010 0.000 0.208 21 L C 2.275 179.266 176.870 0.202 0.000 1.077 21 L CA 2.487 57.485 54.840 0.264 0.000 0.747 21 L CB -1.000 41.258 42.059 0.332 0.000 0.896 21 L HN 0.514 nan 8.230 nan 0.000 0.432 22 Y N -1.111 119.329 120.300 0.233 0.000 2.145 22 Y HA -0.315 4.240 4.550 0.008 0.000 0.286 22 Y C 2.349 178.331 175.900 0.136 0.000 1.145 22 Y CA 2.185 60.449 58.100 0.275 0.000 1.148 22 Y CB -0.910 37.808 38.460 0.430 0.000 0.981 22 Y HN 0.418 nan 8.280 nan 0.000 0.507 23 W N 0.984 122.243 121.300 -0.068 0.000 2.350 23 W HA -0.198 4.468 4.660 0.009 0.000 0.289 23 W C 2.255 178.640 176.519 -0.222 0.000 1.215 23 W CA 2.539 59.774 57.345 -0.184 0.000 1.236 23 W CB -0.535 28.810 29.460 -0.192 0.000 1.130 23 W HN 0.178 nan 8.180 nan 0.000 0.541 24 A N -0.022 122.670 122.820 -0.213 0.000 1.841 24 A HA -0.134 4.192 4.320 0.010 0.000 0.214 24 A C 1.881 179.122 177.584 -0.571 0.000 1.195 24 A CA 1.672 53.425 52.037 -0.473 0.000 0.611 24 A CB -1.228 17.678 19.000 -0.157 0.000 0.835 24 A HN 0.253 nan 8.150 nan 0.000 0.443 25 L N 0.354 121.248 121.223 -0.548 0.000 1.956 25 L HA -0.209 4.137 4.340 0.010 0.000 0.216 25 L C 2.513 178.990 176.870 -0.656 0.000 1.073 25 L CA 2.390 56.771 54.840 -0.766 0.000 0.762 25 L CB -0.779 40.418 42.059 -1.437 0.000 0.889 25 L HN 0.413 nan 8.230 nan 0.000 0.433 26 K N -0.122 119.931 120.400 -0.579 0.000 2.218 26 K HA -0.133 4.193 4.320 0.010 0.000 0.205 26 K C 1.454 177.841 176.600 -0.355 0.000 1.046 26 K CA 1.533 57.640 56.287 -0.301 0.000 0.933 26 K CB -0.164 32.082 32.500 -0.424 0.000 0.728 26 K HN 0.523 nan 8.250 nan 0.000 0.454 27 S N -1.081 114.280 115.700 -0.565 0.000 2.602 27 S HA 0.263 4.739 4.470 0.010 0.000 0.246 27 S C 0.922 175.251 174.600 -0.452 0.000 1.009 27 S CA 0.250 58.120 58.200 -0.551 0.000 1.052 27 S CB 0.068 62.725 63.200 -0.904 0.000 0.778 27 S HN 0.424 nan 8.310 nan 0.000 0.455 28 G N 1.016 109.600 108.800 -0.359 0.000 2.166 28 G HA2 -0.256 3.709 3.960 0.010 0.000 0.260 28 G HA3 -0.256 3.709 3.960 0.010 0.000 0.260 28 G C 0.002 174.732 174.900 -0.284 0.000 0.986 28 G CA 0.420 45.355 45.100 -0.276 0.000 0.683 28 G HN 0.596 nan 8.290 nan 0.000 0.527 29 L N -0.139 120.861 121.223 -0.372 0.000 2.417 29 L HA 0.367 4.713 4.340 0.010 0.000 0.268 29 L C 1.333 178.057 176.870 -0.244 0.000 1.158 29 L CA -0.630 54.025 54.840 -0.308 0.000 0.819 29 L CB 0.826 42.654 42.059 -0.385 0.000 1.112 29 L HN 0.200 nan 8.230 nan 0.000 0.458 30 R N 2.133 122.530 120.500 -0.172 0.000 2.196 30 R HA 0.329 4.675 4.340 0.010 0.000 0.340 30 R C -1.254 174.960 176.300 -0.143 0.000 1.043 30 R CA -0.510 55.497 56.100 -0.154 0.000 0.883 30 R CB 0.826 31.057 30.300 -0.116 0.000 1.078 30 R HN 0.392 nan 8.270 nan 0.000 0.462 31 V N 7.259 127.069 119.914 -0.173 0.000 2.339 31 V HA 0.159 4.284 4.120 0.010 0.000 0.261 31 V C 1.282 177.257 176.094 -0.198 0.000 1.058 31 V CA -0.431 61.778 62.300 -0.152 0.000 0.897 31 V CB 0.952 32.677 31.823 -0.163 0.000 1.052 31 V HN 0.765 nan 8.190 nan 0.000 0.480 32 R N 3.137 123.508 120.500 -0.215 0.000 2.073 32 R HA 0.084 4.430 4.340 0.010 0.000 0.229 32 R C -0.313 175.516 176.300 -0.785 0.000 1.120 32 R CA 1.212 57.015 56.100 -0.495 0.000 0.967 32 R CB 0.010 30.051 30.300 -0.432 0.000 0.862 32 R HN 0.606 nan 8.270 nan 0.000 0.436 33 Y N -1.029 119.244 120.300 -0.045 0.000 2.571 33 Y HA 0.440 4.995 4.550 0.009 0.000 0.341 33 Y C -0.390 175.478 175.900 -0.053 0.000 1.076 33 Y CA -0.956 57.115 58.100 -0.048 0.000 1.029 33 Y CB 1.587 40.029 38.460 -0.029 0.000 1.308 33 Y HN -0.262 nan 8.280 nan 0.000 0.461 34 L N 2.694 123.974 121.223 0.094 0.000 2.307 34 L HA 0.685 5.031 4.340 0.010 0.000 0.284 34 L C -0.950 175.974 176.870 0.090 0.000 1.023 34 L CA -1.070 53.782 54.840 0.020 0.000 0.810 34 L CB 1.418 43.360 42.059 -0.195 0.000 1.231 34 L HN 0.348 nan 8.230 nan 0.000 0.423 35 V N 2.179 122.161 119.914 0.113 0.000 2.304 35 V HA 0.215 4.341 4.120 0.010 0.000 0.278 35 V C 0.099 176.241 176.094 0.080 0.000 1.018 35 V CA -0.286 62.053 62.300 0.066 0.000 0.814 35 V CB 1.385 33.233 31.823 0.042 0.000 1.021 35 V HN 0.769 nan 8.190 nan 0.000 0.440 36 S N 6.951 122.680 115.700 0.047 0.000 2.474 36 S HA 0.584 5.060 4.470 0.010 0.000 0.320 36 S C -0.254 174.301 174.600 -0.076 0.000 1.067 36 S CA -0.728 57.495 58.200 0.039 0.000 1.127 36 S CB 0.102 63.355 63.200 0.089 0.000 0.971 36 S HN 0.532 nan 8.310 nan 0.000 0.472 37 M N 4.614 124.182 119.600 -0.053 0.000 2.264 37 M HA 0.496 4.982 4.480 0.010 0.000 0.352 37 M C -0.616 175.653 176.300 -0.051 0.000 1.173 37 M CA -0.630 54.614 55.300 -0.093 0.000 1.075 37 M CB 1.153 33.727 32.600 -0.043 0.000 1.621 37 M HN 0.281 nan 8.290 nan 0.000 0.457 38 V N 1.945 121.824 119.914 -0.059 0.000 2.735 38 V HA 0.641 4.767 4.120 0.010 0.000 0.310 38 V C -0.056 176.097 176.094 0.098 0.000 1.061 38 V CA -0.762 61.565 62.300 0.045 0.000 0.913 38 V CB 2.199 34.086 31.823 0.106 0.000 1.005 38 V HN 1.000 nan 8.190 nan 0.000 0.428 39 S N 2.100 117.853 115.700 0.089 0.000 2.621 39 S HA 0.569 5.045 4.470 0.010 0.000 0.302 39 S C -0.367 174.284 174.600 0.084 0.000 1.093 39 S CA -0.693 57.559 58.200 0.086 0.000 1.017 39 S CB 1.699 64.935 63.200 0.060 0.000 1.077 39 S HN 0.847 nan 8.310 nan 0.000 0.517 40 E N 1.346 121.589 120.200 0.072 0.000 2.406 40 E HA 0.059 4.414 4.350 0.010 0.000 0.258 40 E C -0.181 176.442 176.600 0.039 0.000 1.043 40 E CA 0.262 56.693 56.400 0.052 0.000 0.929 40 E CB 0.026 29.748 29.700 0.037 0.000 0.969 40 E HN 0.669 nan 8.360 nan 0.000 0.462 52 V N -2.759 117.198 119.914 0.073 0.000 3.539 52 V HA 0.311 4.437 4.120 0.010 0.000 0.262 52 V C 1.230 177.394 176.094 0.116 0.000 1.381 52 V CA 0.314 62.684 62.300 0.116 0.000 1.060 52 V CB 0.180 32.072 31.823 0.114 0.000 0.842 52 V HN 0.045 nan 8.190 nan 0.000 0.445 53 E N 1.185 121.431 120.200 0.076 0.000 2.478 53 E HA 0.071 4.427 4.350 0.010 0.000 0.198 53 E C 1.773 178.412 176.600 0.065 0.000 1.046 53 E CA 0.886 57.330 56.400 0.073 0.000 0.870 53 E CB -0.044 29.683 29.700 0.045 0.000 0.818 53 E HN 0.607 nan 8.360 nan 0.000 0.527 54 L N 0.244 121.502 121.223 0.058 0.000 2.416 54 L HA -0.035 4.311 4.340 0.010 0.000 0.216 54 L C 2.637 179.691 176.870 0.307 0.000 1.098 54 L CA 0.982 55.875 54.840 0.089 0.000 0.840 54 L CB -0.339 41.558 42.059 -0.271 0.000 0.981 54 L HN 0.160 nan 8.230 nan 0.000 0.462 55 T N -4.190 110.546 114.554 0.303 0.000 2.929 55 T HA -0.117 4.239 4.350 0.010 0.000 0.271 55 T C 1.940 176.779 174.700 0.232 0.000 1.085 55 T CA 1.407 63.725 62.100 0.364 0.000 1.125 55 T CB -0.242 68.837 68.868 0.352 0.000 0.874 55 T HN 0.136 nan 8.240 nan 0.000 0.494 56 S N 0.954 116.747 115.700 0.154 0.000 2.428 56 S HA 0.235 4.711 4.470 0.010 0.000 0.230 56 S C 1.849 176.479 174.600 0.050 0.000 1.014 56 S CA 0.484 58.737 58.200 0.089 0.000 0.957 56 S CB -0.380 62.871 63.200 0.085 0.000 0.784 56 S HN 0.432 nan 8.310 nan 0.000 0.499 57 L N 1.136 122.401 121.223 0.071 0.000 2.072 57 L HA -0.114 4.232 4.340 0.010 0.000 0.205 57 L C 2.605 179.418 176.870 -0.094 0.000 1.079 57 L CA 1.119 55.968 54.840 0.014 0.000 0.752 57 L CB -0.509 41.590 42.059 0.067 0.000 0.906 57 L HN 0.329 nan 8.230 nan 0.000 0.436 58 Q N -0.246 119.521 119.800 -0.054 0.000 2.135 58 Q HA -0.201 4.145 4.340 0.010 0.000 0.204 58 Q C 2.360 178.105 176.000 -0.425 0.000 0.981 58 Q CA 1.603 57.200 55.803 -0.342 0.000 0.856 58 Q CB -0.273 28.459 28.738 -0.010 0.000 0.902 58 Q HN 0.550 nan 8.270 nan 0.000 0.425 59 A N 1.225 123.918 122.820 -0.213 0.000 1.898 59 A HA -0.182 4.144 4.320 0.010 0.000 0.216 59 A C 2.051 179.536 177.584 -0.165 0.000 1.181 59 A CA 1.275 53.187 52.037 -0.209 0.000 0.620 59 A CB -0.442 18.494 19.000 -0.108 0.000 0.819 59 A HN 0.196 nan 8.150 nan 0.000 0.442 60 R N -0.451 119.979 120.500 -0.116 0.000 2.092 60 R HA -0.075 4.271 4.340 0.010 0.000 0.231 60 R C 2.205 178.435 176.300 -0.116 0.000 1.119 60 R CA 1.270 57.343 56.100 -0.045 0.000 0.970 60 R CB -0.297 30.008 30.300 0.007 0.000 0.864 60 R HN 0.462 nan 8.270 nan 0.000 0.440 61 A N 0.487 123.113 122.820 -0.324 0.000 1.968 61 A HA -0.032 4.294 4.320 0.010 0.000 0.217 61 A C 2.021 179.412 177.584 -0.322 0.000 1.169 61 A CA 0.763 52.522 52.037 -0.464 0.000 0.638 61 A CB -0.158 18.464 19.000 -0.631 0.000 0.812 61 A HN 0.302 nan 8.150 nan 0.000 0.446 62 L N -1.463 119.543 121.223 -0.362 0.000 2.375 62 L HA 0.178 4.524 4.340 0.010 0.000 0.215 62 L C 1.689 178.507 176.870 -0.086 0.000 1.108 62 L CA 0.607 55.322 54.840 -0.209 0.000 0.830 62 L CB -0.181 41.711 42.059 -0.277 0.000 0.959 62 L HN 0.550 nan 8.230 nan 0.000 0.457 63 G N 1.275 110.033 108.800 -0.069 0.000 2.176 63 G HA2 -0.283 3.683 3.960 0.010 0.000 0.252 63 G HA3 -0.283 3.683 3.960 0.010 0.000 0.252 63 G C 0.021 174.884 174.900 -0.062 0.000 1.024 63 G CA 0.021 45.113 45.100 -0.014 0.000 0.755 63 G HN 0.305 nan 8.290 nan 0.000 0.507 64 I N 0.655 121.160 120.570 -0.108 0.000 2.406 64 I HA 0.312 4.488 4.170 0.010 0.000 0.290 64 I C -2.073 173.982 176.117 -0.103 0.000 0.999 64 I CA -2.622 58.599 61.300 -0.131 0.000 1.124 64 I CB 2.069 39.962 38.000 -0.178 0.000 1.289 64 I HN -0.167 nan 8.210 nan 0.000 0.441 65 P HA 0.089 nan 4.420 nan 0.000 0.264 65 P C -0.732 176.599 177.300 0.052 0.000 1.183 65 P CA 0.200 63.309 63.100 0.015 0.000 0.763 65 P CB 0.649 32.388 31.700 0.065 0.000 0.807 66 I N 3.415 124.015 120.570 0.050 0.000 2.433 66 I HA 0.410 4.585 4.170 0.010 0.000 0.292 66 I C -0.834 175.314 176.117 0.051 0.000 1.001 66 I CA -1.087 60.238 61.300 0.041 0.000 1.119 66 I CB 0.977 38.981 38.000 0.007 0.000 1.289 66 I HN 0.160 nan 8.210 nan 0.000 0.438 67 I N 7.849 128.437 120.570 0.031 0.000 2.312 67 I HA 0.317 4.493 4.170 0.010 0.000 0.290 67 I C -0.315 175.754 176.117 -0.079 0.000 1.008 67 I CA -0.694 60.587 61.300 -0.031 0.000 1.226 67 I CB 0.974 38.921 38.000 -0.088 0.000 1.371 67 I HN 0.416 nan 8.210 nan 0.000 0.468 68 K N 5.491 125.814 120.400 -0.128 0.000 2.253 68 K HA 0.468 4.794 4.320 0.010 0.000 0.277 68 K C 0.152 176.400 176.600 -0.587 0.000 1.053 68 K CA -0.350 55.732 56.287 -0.343 0.000 0.892 68 K CB 1.775 34.100 32.500 -0.292 0.000 1.102 68 K HN 0.794 nan 8.250 nan 0.000 0.469 69 G N 2.532 110.971 108.800 -0.600 0.000 2.388 69 G HA2 0.618 4.584 3.960 0.010 0.000 0.330 69 G HA3 0.618 4.584 3.960 0.010 0.000 0.330 69 G C -1.107 173.403 174.900 -0.649 0.000 1.142 69 G CA -0.486 44.336 45.100 -0.464 0.000 0.908 69 G HN 0.352 nan 8.290 nan 0.000 0.473 70 F N 0.403 120.364 119.950 0.018 0.000 2.507 70 F HA 0.636 5.169 4.527 0.010 0.000 0.328 70 F C 0.535 176.344 175.800 0.014 0.000 1.136 70 F CA -0.707 57.304 58.000 0.018 0.000 0.930 70 F CB 2.786 41.795 39.000 0.016 0.000 1.166 70 F HN 0.541 nan 8.300 nan 0.000 0.436 75 K N 1.201 121.619 120.400 0.030 0.000 2.132 75 K HA 0.090 4.416 4.320 0.010 0.000 0.240 75 K C 0.364 176.984 176.600 0.033 0.000 1.036 75 K CA 0.125 56.433 56.287 0.035 0.000 0.888 75 K CB 0.445 32.969 32.500 0.039 0.000 1.071 75 K HN 0.476 nan 8.250 nan 0.000 0.502 76 E N -0.381 119.842 120.200 0.039 0.000 4.028 76 E HA -0.238 4.117 4.350 0.010 0.000 0.343 76 E C 0.381 176.995 176.600 0.024 0.000 0.700 76 E CA 1.106 57.528 56.400 0.035 0.000 1.288 76 E CB -0.667 29.052 29.700 0.032 0.000 1.677 76 E HN 0.566 nan 8.360 nan 0.000 0.424 77 K N 0.782 121.196 120.400 0.023 0.000 2.544 77 K HA 0.039 4.365 4.320 0.010 0.000 0.213 77 K C 1.544 178.155 176.600 0.018 0.000 1.392 77 K CA 1.005 57.303 56.287 0.018 0.000 0.980 77 K CB 0.549 33.061 32.500 0.019 0.000 1.177 77 K HN 0.250 nan 8.250 nan 0.000 0.570 78 E N 1.383 121.597 120.200 0.023 0.000 2.333 78 E HA -0.108 4.248 4.350 0.010 0.000 0.198 78 E C 1.605 178.212 176.600 0.012 0.000 1.007 78 E CA 1.340 57.754 56.400 0.023 0.000 0.845 78 E CB -0.436 29.282 29.700 0.030 0.000 0.766 78 E HN 0.094 nan 8.360 nan 0.000 0.507 79 V N -1.072 118.846 119.914 0.007 0.000 2.548 79 V HA -0.140 3.986 4.120 0.010 0.000 0.249 79 V C 1.980 178.068 176.094 -0.009 0.000 1.055 79 V CA 1.588 63.885 62.300 -0.006 0.000 1.065 79 V CB -0.285 31.530 31.823 -0.013 0.000 0.681 79 V HN 0.109 nan 8.190 nan 0.000 0.462 80 E N 0.362 120.560 120.200 -0.003 0.000 2.072 80 E HA -0.159 4.196 4.350 0.010 0.000 0.190 80 E C 1.984 178.582 176.600 -0.004 0.000 0.982 80 E CA 1.395 57.792 56.400 -0.004 0.000 0.803 80 E CB -0.138 29.562 29.700 0.000 0.000 0.755 80 E HN 0.657 nan 8.360 nan 0.000 0.453 81 D N 0.878 121.279 120.400 0.002 0.000 2.144 81 D HA -0.151 4.495 4.640 0.010 0.000 0.199 81 D C 2.017 178.311 176.300 -0.011 0.000 0.984 81 D CA 0.629 54.630 54.000 0.002 0.000 0.834 81 D CB -0.121 40.689 40.800 0.016 0.000 0.955 81 D HN 0.108 nan 8.370 nan 0.000 0.465 82 L N 1.215 122.430 121.223 -0.013 0.000 2.109 82 L HA -0.072 4.274 4.340 0.010 0.000 0.207 82 L C 1.994 178.850 176.870 -0.023 0.000 1.086 82 L CA 1.661 56.489 54.840 -0.020 0.000 0.760 82 L CB -0.410 41.640 42.059 -0.015 0.000 0.910 82 L HN -0.165 nan 8.230 nan 0.000 0.437 83 K N -0.597 119.791 120.400 -0.021 0.000 2.057 83 K HA -0.159 4.167 4.320 0.010 0.000 0.206 83 K C 1.830 178.416 176.600 -0.024 0.000 1.050 83 K CA 1.553 57.826 56.287 -0.023 0.000 0.935 83 K CB -0.186 32.301 32.500 -0.021 0.000 0.715 83 K HN 0.487 nan 8.250 nan 0.000 0.439 84 N N 0.402 119.089 118.700 -0.022 0.000 2.453 84 N HA -0.104 4.642 4.740 0.010 0.000 0.183 84 N C 1.591 177.080 175.510 -0.036 0.000 1.041 84 N CA 0.710 53.745 53.050 -0.024 0.000 0.900 84 N CB 0.281 38.759 38.487 -0.015 0.000 0.961 84 N HN 0.048 nan 8.380 nan 0.000 0.443 85 V N 1.366 121.254 119.914 -0.043 0.000 2.446 85 V HA -0.088 4.038 4.120 0.010 0.000 0.244 85 V C 2.273 178.321 176.094 -0.077 0.000 1.039 85 V CA 0.919 63.179 62.300 -0.066 0.000 1.045 85 V CB -0.170 31.611 31.823 -0.070 0.000 0.681 85 V HN 0.212 nan 8.190 nan 0.000 0.459 86 L N -0.216 120.976 121.223 -0.052 0.000 2.072 86 L HA -0.134 4.212 4.340 0.010 0.000 0.205 86 L C 2.520 179.367 176.870 -0.038 0.000 1.079 86 L CA 1.684 56.499 54.840 -0.041 0.000 0.752 86 L CB -0.683 41.364 42.059 -0.021 0.000 0.906 86 L HN 0.388 nan 8.230 nan 0.000 0.436 87 E N 0.856 121.035 120.200 -0.034 0.000 2.114 87 E HA -0.247 4.109 4.350 0.010 0.000 0.199 87 E C 1.905 178.487 176.600 -0.030 0.000 1.008 87 E CA 1.481 57.864 56.400 -0.027 0.000 0.810 87 E CB -0.178 29.507 29.700 -0.025 0.000 0.739 87 E HN 0.480 nan 8.360 nan 0.000 0.456 88 G N 0.250 109.022 108.800 -0.046 0.000 3.026 88 G HA2 0.136 4.101 3.960 0.010 0.000 0.208 88 G HA3 0.136 4.101 3.960 0.010 0.000 0.208 88 G C 0.272 175.133 174.900 -0.066 0.000 1.169 88 G CA -0.265 44.805 45.100 -0.051 0.000 0.788 88 G HN 0.049 nan 8.290 nan 0.000 0.533 89 L N 0.193 121.379 121.223 -0.063 0.000 2.309 89 L HA 0.376 4.721 4.340 0.010 0.000 0.282 89 L C 0.020 176.912 176.870 0.036 0.000 1.036 89 L CA -0.765 54.047 54.840 -0.046 0.000 0.806 89 L CB 1.917 43.930 42.059 -0.077 0.000 1.220 89 L HN -0.090 nan 8.230 nan 0.000 0.429 90 K N 3.754 124.206 120.400 0.086 0.000 2.155 90 K HA 0.277 4.602 4.320 0.010 0.000 0.240 90 K C -0.541 176.112 176.600 0.088 0.000 1.193 90 K CA -0.147 56.185 56.287 0.075 0.000 1.104 90 K CB 0.044 32.586 32.500 0.070 0.000 1.558 90 K HN 0.469 nan 8.250 nan 0.000 0.313 91 V N -2.237 117.721 119.914 0.074 0.000 3.130 91 V HA 0.358 4.483 4.120 0.010 0.000 0.310 91 V C 0.004 176.131 176.094 0.054 0.000 1.158 91 V CA -0.880 61.465 62.300 0.075 0.000 1.029 91 V CB 2.194 34.079 31.823 0.103 0.000 1.057 91 V HN 0.257 nan 8.190 nan 0.000 0.436 92 D N 1.258 121.695 120.400 0.062 0.000 2.324 92 D HA 0.341 4.987 4.640 0.010 0.000 0.212 92 D C 0.744 177.074 176.300 0.050 0.000 0.984 92 D CA 1.629 55.660 54.000 0.052 0.000 0.885 92 D CB 1.226 42.064 40.800 0.064 0.000 0.996 92 D HN 0.994 nan 8.370 nan 0.000 0.505 93 G N 0.599 109.458 108.800 0.097 0.000 2.660 93 G HA2 0.552 4.518 3.960 0.010 0.000 0.290 93 G HA3 0.552 4.518 3.960 0.010 0.000 0.290 93 G C -1.194 173.793 174.900 0.143 0.000 1.432 93 G CA -0.824 44.327 45.100 0.085 0.000 0.807 93 G HN 0.069 nan 8.290 nan 0.000 0.485 94 I N -1.444 119.192 120.570 0.111 0.000 2.460 94 I HA 0.799 4.974 4.170 0.010 0.000 0.298 94 I C -0.835 175.412 176.117 0.216 0.000 0.989 94 I CA -1.270 60.109 61.300 0.132 0.000 1.173 94 I CB 2.130 40.165 38.000 0.058 0.000 1.338 94 I HN 0.146 nan 8.210 nan 0.000 0.456 95 V N 5.179 125.229 119.914 0.227 0.000 2.357 95 V HA 0.741 4.867 4.120 0.010 0.000 0.284 95 V C 0.534 176.737 176.094 0.182 0.000 1.018 95 V CA -0.269 62.190 62.300 0.264 0.000 0.841 95 V CB 0.877 32.871 31.823 0.284 0.000 0.991 95 V HN 0.985 nan 8.190 nan 0.000 0.437 96 A N 3.422 126.323 122.820 0.134 0.000 2.313 96 A HA 0.836 5.161 4.320 0.010 0.000 0.323 96 A C 0.985 178.640 177.584 0.118 0.000 1.133 96 A CA -0.029 52.068 52.037 0.100 0.000 0.847 96 A CB 1.527 20.546 19.000 0.032 0.000 1.308 96 A HN 0.972 nan 8.150 nan 0.000 0.475 97 G N -0.359 108.517 108.800 0.128 0.000 3.502 97 G HA2 0.477 4.443 3.960 0.010 0.000 0.267 97 G HA3 0.477 4.443 3.960 0.010 0.000 0.267 97 G C 0.599 175.584 174.900 0.142 0.000 1.090 97 G CA 0.733 45.933 45.100 0.166 0.000 0.795 97 G HN 1.237 nan 8.290 nan 0.000 0.535 98 A N -0.186 122.704 122.820 0.118 0.000 2.507 98 A HA 0.466 4.792 4.320 0.010 0.000 0.235 98 A C 0.953 178.699 177.584 0.270 0.000 1.070 98 A CA 0.325 52.473 52.037 0.184 0.000 0.768 98 A CB 0.689 19.775 19.000 0.144 0.000 1.011 98 A HN 0.635 nan 8.150 nan 0.000 0.502 99 L N 0.681 122.039 121.223 0.224 0.000 2.678 99 L HA 0.558 4.903 4.340 0.010 0.000 0.211 99 L C 1.709 178.417 176.870 -0.269 0.000 1.043 99 L CA 1.810 56.630 54.840 -0.033 0.000 0.881 99 L CB -0.022 41.929 42.059 -0.180 0.000 1.361 99 L HN 0.756 nan 8.230 nan 0.000 0.484 100 A N -1.747 120.984 122.820 -0.148 0.000 1.817 100 A HA 0.329 4.655 4.320 0.010 0.000 0.204 100 A C 0.911 178.491 177.584 -0.006 0.000 1.741 100 A CA 0.551 52.380 52.037 -0.347 0.000 1.196 100 A CB -0.365 18.487 19.000 -0.247 0.000 1.211 100 A HN 0.168 nan 8.150 nan 0.000 0.450 101 S N 0.125 115.902 115.700 0.129 0.000 2.563 101 S HA 0.084 4.560 4.470 0.010 0.000 0.294 101 S C 1.065 175.879 174.600 0.357 0.000 1.279 101 S CA 0.560 58.867 58.200 0.178 0.000 1.069 101 S CB 0.524 63.792 63.200 0.114 0.000 0.828 101 S HN 0.508 nan 8.310 nan 0.000 0.497 102 R N 3.794 124.465 120.500 0.285 0.000 2.195 102 R HA 0.122 4.467 4.340 0.010 0.000 0.197 102 R C 1.835 178.216 176.300 0.134 0.000 0.990 102 R CA 0.490 56.744 56.100 0.257 0.000 1.048 102 R CB -0.489 29.955 30.300 0.240 0.000 0.997 102 R HN 0.839 nan 8.270 nan 0.000 0.502 103 Y N 1.450 121.779 120.300 0.049 0.000 2.293 103 Y HA -0.152 4.404 4.550 0.009 0.000 0.291 103 Y C 1.890 177.790 175.900 0.001 0.000 1.137 103 Y CA 1.855 59.965 58.100 0.018 0.000 1.202 103 Y CB 0.236 38.705 38.460 0.016 0.000 0.990 103 Y HN 0.178 nan 8.280 nan 0.000 0.537 104 Q N 0.091 119.948 119.800 0.095 0.000 2.016 104 Q HA -0.222 4.124 4.340 0.010 0.000 0.200 104 Q C 2.271 178.213 176.000 -0.097 0.000 0.978 104 Q CA 1.661 57.473 55.803 0.016 0.000 0.833 104 Q CB -0.271 28.505 28.738 0.064 0.000 0.895 104 Q HN 0.373 nan 8.270 nan 0.000 0.427 105 K N 0.740 121.071 120.400 -0.115 0.000 2.044 105 K HA -0.222 4.103 4.320 0.010 0.000 0.210 105 K C 1.993 178.456 176.600 -0.230 0.000 1.049 105 K CA 1.357 57.501 56.287 -0.240 0.000 0.927 105 K CB 0.120 32.360 32.500 -0.433 0.000 0.713 105 K HN 0.124 nan 8.250 nan 0.000 0.443 106 E N 0.344 120.412 120.200 -0.220 0.000 2.049 106 E HA -0.247 4.109 4.350 0.010 0.000 0.198 106 E C 2.153 178.610 176.600 -0.237 0.000 1.007 106 E CA 1.312 57.574 56.400 -0.230 0.000 0.809 106 E CB -0.240 29.296 29.700 -0.274 0.000 0.749 106 E HN 0.310 nan 8.360 nan 0.000 0.450 107 R N 0.251 120.576 120.500 -0.292 0.000 2.105 107 R HA -0.074 4.272 4.340 0.010 0.000 0.239 107 R C 2.521 178.734 176.300 -0.145 0.000 1.135 107 R CA 1.047 57.011 56.100 -0.227 0.000 0.967 107 R CB -0.181 29.981 30.300 -0.231 0.000 0.861 107 R HN 0.163 nan 8.270 nan 0.000 0.442 108 I N 0.138 120.626 120.570 -0.137 0.000 2.353 108 I HA -0.192 3.984 4.170 0.010 0.000 0.248 108 I C 1.703 177.751 176.117 -0.115 0.000 1.119 108 I CA 1.201 62.437 61.300 -0.106 0.000 1.417 108 I CB -0.139 37.803 38.000 -0.097 0.000 1.078 108 I HN 0.233 nan 8.210 nan 0.000 0.421 109 E N 0.818 120.931 120.200 -0.145 0.000 2.204 109 E HA -0.155 4.201 4.350 0.010 0.000 0.194 109 E C 1.708 178.241 176.600 -0.113 0.000 0.989 109 E CA 0.793 57.108 56.400 -0.142 0.000 0.824 109 E CB -0.047 29.552 29.700 -0.167 0.000 0.756 109 E HN 0.491 nan 8.360 nan 0.000 0.477 110 N N 0.365 118.999 118.700 -0.110 0.000 2.270 110 N HA -0.093 4.653 4.740 0.010 0.000 0.181 110 N C 1.912 177.379 175.510 -0.072 0.000 1.016 110 N CA 0.782 53.779 53.050 -0.089 0.000 0.870 110 N CB -0.078 38.353 38.487 -0.094 0.000 0.979 110 N HN 0.036 nan 8.380 nan 0.000 0.431 111 V N 1.584 121.456 119.914 -0.071 0.000 2.323 111 V HA -0.082 4.044 4.120 0.010 0.000 0.244 111 V C 2.513 178.576 176.094 -0.052 0.000 1.041 111 V CA 1.617 63.885 62.300 -0.054 0.000 1.025 111 V CB -0.998 30.797 31.823 -0.048 0.000 0.656 111 V HN 0.241 nan 8.190 nan 0.000 0.451 112 A N 0.231 123.014 122.820 -0.061 0.000 1.933 112 A HA -0.264 4.062 4.320 0.010 0.000 0.218 112 A C 2.300 179.847 177.584 -0.061 0.000 1.175 112 A CA 2.196 54.196 52.037 -0.061 0.000 0.628 112 A CB -0.525 18.428 19.000 -0.079 0.000 0.814 112 A HN 0.445 nan 8.150 nan 0.000 0.444 113 R N 0.366 120.825 120.500 -0.067 0.000 2.088 113 R HA -0.154 4.192 4.340 0.010 0.000 0.232 113 R C 1.966 178.237 176.300 -0.047 0.000 1.136 113 R CA 2.222 58.285 56.100 -0.061 0.000 0.926 113 R CB -0.572 29.690 30.300 -0.063 0.000 0.837 113 R HN 0.702 nan 8.270 nan 0.000 0.429 114 E N -0.186 119.988 120.200 -0.043 0.000 2.333 114 E HA -0.156 4.200 4.350 0.010 0.000 0.198 114 E C 1.412 177.994 176.600 -0.030 0.000 1.007 114 E CA 0.866 57.246 56.400 -0.034 0.000 0.845 114 E CB -0.022 29.659 29.700 -0.032 0.000 0.766 114 E HN 0.394 nan 8.360 nan 0.000 0.507 115 L N -0.547 120.656 121.223 -0.033 0.000 2.640 115 L HA 0.211 4.557 4.340 0.010 0.000 0.230 115 L C 1.063 177.917 176.870 -0.026 0.000 1.123 115 L CA 0.129 54.953 54.840 -0.027 0.000 0.900 115 L CB 0.229 42.273 42.059 -0.025 0.000 1.146 115 L HN 0.184 nan 8.230 nan 0.000 0.484 116 G N 1.732 110.512 108.800 -0.033 0.000 2.272 116 G HA2 -0.266 3.700 3.960 0.010 0.000 0.280 116 G HA3 -0.266 3.700 3.960 0.010 0.000 0.280 116 G C -0.232 174.646 174.900 -0.036 0.000 1.067 116 G CA 0.050 45.130 45.100 -0.033 0.000 0.902 116 G HN 0.238 nan 8.290 nan 0.000 0.500 117 L N -0.952 120.243 121.223 -0.047 0.000 2.346 117 L HA 0.586 4.932 4.340 0.010 0.000 0.274 117 L C 0.552 177.362 176.870 -0.099 0.000 1.007 117 L CA -1.200 53.609 54.840 -0.052 0.000 0.818 117 L CB 1.899 43.938 42.059 -0.033 0.000 1.284 117 L HN 0.117 nan 8.230 nan 0.000 0.424 118 K N 1.323 121.640 120.400 -0.139 0.000 2.322 118 K HA 0.400 4.726 4.320 0.010 0.000 0.283 118 K C -0.973 175.407 176.600 -0.368 0.000 1.042 118 K CA -0.351 55.768 56.287 -0.281 0.000 0.958 118 K CB 1.041 33.323 32.500 -0.364 0.000 0.984 118 K HN 0.307 nan 8.250 nan 0.000 0.473 119 V N 5.504 125.203 119.914 -0.359 0.000 2.427 119 V HA 0.262 4.388 4.120 0.010 0.000 0.286 119 V C -1.006 174.892 176.094 -0.326 0.000 1.034 119 V CA -0.633 61.505 62.300 -0.269 0.000 0.893 119 V CB 0.700 32.407 31.823 -0.194 0.000 0.982 119 V HN 0.605 nan 8.190 nan 0.000 0.452 120 Y N 2.184 122.469 120.300 -0.024 0.000 2.328 120 Y HA 0.502 5.057 4.550 0.009 0.000 0.333 120 Y C 0.676 176.499 175.900 -0.130 0.000 0.958 120 Y CA -0.942 57.131 58.100 -0.044 0.000 1.167 120 Y CB 1.997 40.532 38.460 0.125 0.000 1.151 120 Y HN 0.661 nan 8.280 nan 0.000 0.470 121 T N 1.044 115.561 114.554 -0.062 0.000 3.250 121 T HA 0.232 4.588 4.350 0.010 0.000 0.391 121 T C -2.070 172.548 174.700 -0.135 0.000 1.502 121 T CA -2.054 59.989 62.100 -0.094 0.000 1.320 121 T CB 1.139 69.894 68.868 -0.188 0.000 1.102 121 T HN 0.362 nan 8.240 nan 0.000 0.610 122 P HA 0.057 nan 4.420 nan 0.000 0.228 122 P C 1.082 178.314 177.300 -0.113 0.000 1.151 122 P CA 0.421 63.196 63.100 -0.542 0.000 0.770 122 P CB 0.079 31.129 31.700 -1.084 0.000 0.786 123 A N -1.807 121.015 122.820 0.004 0.000 2.348 123 A HA 0.063 4.389 4.320 0.010 0.000 0.224 123 A C 0.743 178.243 177.584 -0.139 0.000 1.227 123 A CA -0.672 51.273 52.037 -0.152 0.000 0.885 123 A CB -0.929 17.915 19.000 -0.260 0.000 0.933 123 A HN 0.246 nan 8.150 nan 0.000 0.506 124 W N 1.841 123.015 121.300 -0.210 0.000 2.343 124 W HA 0.027 4.694 4.660 0.013 0.000 0.337 124 W C -0.049 176.380 176.519 -0.150 0.000 1.320 124 W CA 0.898 58.145 57.345 -0.163 0.000 1.290 124 W CB 0.099 29.487 29.460 -0.119 0.000 1.206 124 W HN 0.601 nan 8.180 nan 0.000 0.565 125 E N 1.314 120.899 120.200 -1.025 0.000 2.660 125 E HA -0.286 4.070 4.350 0.010 0.000 0.260 125 E C -0.126 176.235 176.600 -0.399 0.000 1.122 125 E CA 1.043 56.956 56.400 -0.812 0.000 0.755 125 E CB -0.983 28.207 29.700 -0.849 0.000 1.345 125 E HN 0.460 nan 8.360 nan 0.000 0.421 126 K N 0.600 120.792 120.400 -0.347 0.000 2.138 126 K HA 0.390 4.716 4.320 0.010 0.000 0.263 126 K C -0.327 176.165 176.600 -0.180 0.000 0.965 126 K CA -0.762 55.384 56.287 -0.234 0.000 0.868 126 K CB 1.423 33.775 32.500 -0.246 0.000 1.083 126 K HN -0.142 nan 8.250 nan 0.000 0.443 127 D N 3.302 123.655 120.400 -0.078 0.000 2.586 127 D HA -0.019 4.627 4.640 0.010 0.000 0.234 127 D C -1.641 174.693 176.300 0.057 0.000 1.132 127 D CA -1.150 52.848 54.000 -0.003 0.000 0.860 127 D CB 0.950 41.780 40.800 0.051 0.000 1.159 127 D HN 0.333 nan 8.370 nan 0.000 0.490 128 P HA -0.208 nan 4.420 nan 0.000 0.215 128 P C 0.864 178.279 177.300 0.192 0.000 1.163 128 P CA 1.166 64.369 63.100 0.171 0.000 0.894 128 P CB -0.103 31.689 31.700 0.152 0.000 0.791 129 Y N 0.413 120.753 120.300 0.067 0.000 2.114 129 Y HA -0.234 4.319 4.550 0.005 0.000 0.284 129 Y C 2.351 178.279 175.900 0.047 0.000 1.143 129 Y CA 1.713 59.843 58.100 0.051 0.000 1.135 129 Y CB -0.910 37.573 38.460 0.038 0.000 0.980 129 Y HN -0.116 nan 8.280 nan 0.000 0.499 130 Q N -0.849 118.979 119.800 0.047 0.000 2.226 130 Q HA -0.217 4.129 4.340 0.010 0.000 0.204 130 Q C 2.058 178.026 176.000 -0.054 0.000 0.975 130 Q CA 1.542 57.317 55.803 -0.047 0.000 0.866 130 Q CB -0.896 27.880 28.738 0.064 0.000 0.915 130 Q HN 0.678 nan 8.270 nan 0.000 0.440 131 Y N 0.964 121.159 120.300 -0.176 0.000 2.114 131 Y HA -0.198 4.357 4.550 0.008 0.000 0.284 131 Y C 2.015 177.731 175.900 -0.306 0.000 1.143 131 Y CA 1.386 59.330 58.100 -0.259 0.000 1.135 131 Y CB -0.366 37.948 38.460 -0.243 0.000 0.980 131 Y HN -0.006 nan 8.280 nan 0.000 0.499 132 M N -0.227 119.167 119.600 -0.343 0.000 2.108 132 M HA -0.232 4.254 4.480 0.010 0.000 0.261 132 M C 2.402 178.463 176.300 -0.398 0.000 1.066 132 M CA 1.478 56.511 55.300 -0.445 0.000 1.107 132 M CB -1.407 31.036 32.600 -0.261 0.000 1.356 132 M HN 0.375 nan 8.290 nan 0.000 0.406 133 L N -0.392 120.608 121.223 -0.373 0.000 2.046 133 L HA -0.226 4.120 4.340 0.010 0.000 0.208 133 L C 2.544 179.296 176.870 -0.197 0.000 1.077 133 L CA 1.326 56.000 54.840 -0.276 0.000 0.747 133 L CB -0.533 41.362 42.059 -0.273 0.000 0.896 133 L HN 0.393 nan 8.230 nan 0.000 0.432 134 E N 0.502 120.594 120.200 -0.180 0.000 2.058 134 E HA -0.254 4.101 4.350 0.010 0.000 0.194 134 E C 2.292 178.761 176.600 -0.218 0.000 0.997 134 E CA 1.334 57.667 56.400 -0.112 0.000 0.801 134 E CB -0.046 29.639 29.700 -0.025 0.000 0.746 134 E HN 0.465 nan 8.360 nan 0.000 0.450 135 I N 0.737 121.054 120.570 -0.422 0.000 2.361 135 I HA -0.283 3.893 4.170 0.010 0.000 0.251 135 I C 2.227 178.103 176.117 -0.402 0.000 1.133 135 I CA 0.843 61.755 61.300 -0.646 0.000 1.413 135 I CB -0.100 37.400 38.000 -0.833 0.000 1.073 135 I HN 0.204 nan 8.210 nan 0.000 0.424 136 I N 0.429 120.796 120.570 -0.337 0.000 2.233 136 I HA -0.259 3.916 4.170 0.010 0.000 0.243 136 I C 2.437 178.430 176.117 -0.207 0.000 1.093 136 I CA 1.317 62.421 61.300 -0.327 0.000 1.380 136 I CB -0.332 37.330 38.000 -0.563 0.000 1.067 136 I HN 0.118 nan 8.210 nan 0.000 0.413 137 K N 0.998 121.324 120.400 -0.123 0.000 2.032 137 K HA -0.139 4.187 4.320 0.010 0.000 0.209 137 K C 1.955 178.552 176.600 -0.005 0.000 1.048 137 K CA 1.337 57.620 56.287 -0.006 0.000 0.927 137 K CB -0.323 32.199 32.500 0.037 0.000 0.712 137 K HN 0.266 nan 8.250 nan 0.000 0.441 138 L N -0.001 121.208 121.223 -0.025 0.000 2.551 138 L HA -0.089 4.256 4.340 0.010 0.000 0.230 138 L C 1.195 178.078 176.870 0.020 0.000 1.163 138 L CA 0.885 55.717 54.840 -0.015 0.000 0.826 138 L CB -0.644 41.343 42.059 -0.120 0.000 0.943 138 L HN 0.588 nan 8.230 nan 0.000 0.452 139 G N -1.204 107.612 108.800 0.026 0.000 2.131 139 G HA2 -0.263 3.703 3.960 0.010 0.000 0.223 139 G HA3 -0.263 3.703 3.960 0.010 0.000 0.223 139 G C 0.010 174.883 174.900 -0.046 0.000 0.990 139 G CA -0.671 44.411 45.100 -0.030 0.000 0.671 139 G HN 0.099 nan 8.290 nan 0.000 0.521 140 F N 1.306 121.100 119.950 -0.261 0.000 2.495 140 F HA 0.443 4.977 4.527 0.012 0.000 0.365 140 F C 1.077 176.718 175.800 -0.266 0.000 1.090 140 F CA -0.320 57.509 58.000 -0.285 0.000 1.235 140 F CB 0.935 39.772 39.000 -0.272 0.000 1.119 140 F HN -0.185 nan 8.300 nan 0.000 0.562 141 K N 4.142 124.442 120.400 -0.167 0.000 2.292 141 K HA 0.470 4.796 4.320 0.010 0.000 0.270 141 K C -0.954 175.557 176.600 -0.149 0.000 1.062 141 K CA -0.309 55.887 56.287 -0.151 0.000 0.916 141 K CB 1.411 33.812 32.500 -0.165 0.000 1.166 141 K HN 0.307 nan 8.250 nan 0.000 0.458 142 V N 2.696 122.527 119.914 -0.138 0.000 2.628 142 V HA 0.476 4.602 4.120 0.010 0.000 0.306 142 V C -0.086 175.894 176.094 -0.190 0.000 1.045 142 V CA -1.058 61.139 62.300 -0.172 0.000 0.905 142 V CB 2.296 33.981 31.823 -0.230 0.000 0.997 142 V HN 0.310 nan 8.190 nan 0.000 0.436 143 V N 3.568 123.409 119.914 -0.121 0.000 2.604 143 V HA 0.499 4.625 4.120 0.010 0.000 0.305 143 V C -0.765 175.283 176.094 -0.078 0.000 1.043 143 V CA -0.591 61.674 62.300 -0.058 0.000 0.888 143 V CB 1.924 33.826 31.823 0.133 0.000 0.995 143 V HN 0.684 nan 8.190 nan 0.000 0.429 144 F N 4.212 124.186 119.950 0.039 0.000 2.471 144 F HA 0.270 4.802 4.527 0.009 0.000 0.365 144 F C 1.045 176.933 175.800 0.146 0.000 1.095 144 F CA -0.069 57.974 58.000 0.072 0.000 1.174 144 F CB 1.167 40.192 39.000 0.041 0.000 1.105 144 F HN 0.382 nan 8.300 nan 0.000 0.535 145 V N 0.622 120.767 119.914 0.385 0.000 3.578 145 V HA 0.750 4.876 4.120 0.010 0.000 0.290 145 V C 0.390 176.712 176.094 0.380 0.000 1.376 145 V CA 0.204 62.751 62.300 0.412 0.000 1.083 145 V CB -0.589 31.446 31.823 0.353 0.000 0.911 145 V HN 0.735 nan 8.190 nan 0.000 0.433 146 A N 0.396 123.445 122.820 0.381 0.000 2.594 146 A HA 0.780 5.106 4.320 0.010 0.000 0.296 146 A C -1.013 176.788 177.584 0.362 0.000 1.056 146 A CA 0.043 52.284 52.037 0.339 0.000 0.693 146 A CB 1.713 20.874 19.000 0.269 0.000 1.278 146 A HN 1.454 nan 8.150 nan 0.000 0.408 147 V N -1.518 118.589 119.914 0.321 0.000 2.971 147 V HA 0.979 5.104 4.120 0.010 0.000 0.309 147 V C -0.257 175.972 176.094 0.224 0.000 1.130 147 V CA 0.020 62.496 62.300 0.293 0.000 0.964 147 V CB 1.798 33.787 31.823 0.276 0.000 1.029 147 V HN 1.742 nan 8.190 nan 0.000 0.427 148 S N 1.911 117.710 115.700 0.165 0.000 2.730 148 S HA 0.779 5.255 4.470 0.010 0.000 0.150 148 S C -0.529 174.119 174.600 0.079 0.000 1.139 148 S CA 0.431 58.686 58.200 0.092 0.000 1.155 148 S CB -0.252 62.985 63.200 0.061 0.000 1.682 148 S HN 2.182 nan 8.310 nan 0.000 0.452 149 A N 1.704 124.583 122.820 0.099 0.000 2.574 149 A HA 0.611 4.937 4.320 0.010 0.000 0.297 149 A C -1.377 176.270 177.584 0.105 0.000 1.062 149 A CA -0.638 51.453 52.037 0.089 0.000 0.686 149 A CB 0.728 19.767 19.000 0.066 0.000 1.285 149 A HN 0.698 nan 8.150 nan 0.000 0.403 150 Y N 1.743 122.007 120.300 -0.060 0.000 2.677 150 Y HA 0.385 4.941 4.550 0.010 0.000 0.335 150 Y C 1.281 176.951 175.900 -0.384 0.000 1.162 150 Y CA 1.332 59.344 58.100 -0.146 0.000 1.483 150 Y CB 0.081 38.487 38.460 -0.091 0.000 1.209 150 Y HN 1.870 nan 8.280 nan 0.000 0.528 151 G N 4.482 112.939 108.800 -0.572 0.000 2.316 151 G HA2 -0.189 3.777 3.960 0.010 0.000 0.203 151 G HA3 -0.189 3.777 3.960 0.010 0.000 0.203 151 G C -0.422 174.290 174.900 -0.312 0.000 0.999 151 G CA -0.104 44.401 45.100 -0.993 0.000 0.649 151 G HN 0.628 nan 8.290 nan 0.000 0.489 152 L N 2.905 124.048 121.223 -0.133 0.000 2.264 152 L HA 0.427 4.773 4.340 0.010 0.000 0.287 152 L C 0.551 177.517 176.870 0.159 0.000 1.039 152 L CA -0.899 53.909 54.840 -0.052 0.000 0.829 152 L CB 0.912 42.847 42.059 -0.208 0.000 1.211 152 L HN 0.510 nan 8.230 nan 0.000 0.427 153 N N 0.900 119.689 118.700 0.149 0.000 2.418 153 N HA 0.017 4.763 4.740 0.010 0.000 0.283 153 N C 0.796 176.095 175.510 -0.351 0.000 1.267 153 N CA -0.680 52.292 53.050 -0.129 0.000 0.975 153 N CB 0.367 38.740 38.487 -0.189 0.000 1.167 153 N HN 0.494 nan 8.380 nan 0.000 0.581 154 E N -0.919 118.660 120.200 -1.034 0.000 2.267 154 E HA -0.231 4.125 4.350 0.010 0.000 0.197 154 E C 0.864 177.272 176.600 -0.319 0.000 0.998 154 E CA 1.377 57.299 56.400 -0.797 0.000 0.830 154 E CB -0.209 28.851 29.700 -1.067 0.000 0.751 154 E HN 0.675 nan 8.360 nan 0.000 0.491 155 S N -0.970 114.543 115.700 -0.312 0.000 2.547 155 S HA -0.108 4.368 4.470 0.010 0.000 0.235 155 S C 1.228 175.579 174.600 -0.415 0.000 0.980 155 S CA 0.338 58.336 58.200 -0.337 0.000 0.941 155 S CB -0.541 62.426 63.200 -0.388 0.000 0.763 155 S HN 0.454 nan 8.310 nan 0.000 0.532 156 W N 1.711 122.865 121.300 -0.244 0.000 2.523 156 W HA 0.391 5.057 4.660 0.009 0.000 0.278 156 W C 0.505 176.906 176.519 -0.198 0.000 1.236 156 W CA -0.599 56.566 57.345 -0.301 0.000 1.306 156 W CB -0.342 28.853 29.460 -0.442 0.000 1.101 156 W HN 0.152 nan 8.180 nan 0.000 0.577 157 L N 1.567 122.825 121.223 0.058 0.000 2.601 157 L HA 0.063 4.409 4.340 0.010 0.000 0.277 157 L C 1.626 178.248 176.870 -0.414 0.000 1.219 157 L CA 1.192 56.036 54.840 0.008 0.000 0.915 157 L CB -0.593 41.555 42.059 0.149 0.000 1.160 157 L HN 0.464 nan 8.230 nan 0.000 0.494 158 G N 2.523 110.870 108.800 -0.755 0.000 2.184 158 G HA2 -0.323 3.643 3.960 0.010 0.000 0.264 158 G HA3 -0.323 3.643 3.960 0.010 0.000 0.264 158 G C 0.538 175.156 174.900 -0.470 0.000 0.975 158 G CA 0.235 44.522 45.100 -1.355 0.000 0.642 158 G HN 0.608 nan 8.290 nan 0.000 0.536 159 R N 1.105 121.499 120.500 -0.177 0.000 2.543 159 R HA 0.466 4.812 4.340 0.010 0.000 0.277 159 R C 0.391 176.758 176.300 0.112 0.000 1.074 159 R CA -0.067 56.003 56.100 -0.050 0.000 1.076 159 R CB 0.373 30.612 30.300 -0.103 0.000 0.993 159 R HN 0.426 nan 8.270 nan 0.000 0.459 160 E N 3.575 123.791 120.200 0.026 0.000 2.197 160 E HA 0.081 4.437 4.350 0.010 0.000 0.281 160 E C -0.954 175.667 176.600 0.033 0.000 0.995 160 E CA -0.872 55.528 56.400 0.000 0.000 0.808 160 E CB 0.911 30.588 29.700 -0.039 0.000 1.093 160 E HN 0.322 nan 8.360 nan 0.000 0.394 161 L N 5.767 126.957 121.223 -0.055 0.000 2.597 161 L HA 0.100 4.445 4.340 0.010 0.000 0.271 161 L C -1.001 175.812 176.870 -0.095 0.000 1.157 161 L CA 0.581 55.395 54.840 -0.043 0.000 0.928 161 L CB -0.646 41.253 42.059 -0.266 0.000 1.216 161 L HN 0.590 nan 8.230 nan 0.000 0.481 162 N N 2.198 120.870 118.700 -0.047 0.000 2.697 162 N HA 0.262 5.008 4.740 0.010 0.000 0.272 162 N C 0.350 175.813 175.510 -0.078 0.000 1.381 162 N CA -0.699 52.275 53.050 -0.128 0.000 0.797 162 N CB 0.178 38.635 38.487 -0.050 0.000 1.523 162 N HN 0.241 nan 8.380 nan 0.000 0.518 163 Y N -0.164 120.136 120.300 -0.001 0.000 2.151 163 Y HA -0.171 4.384 4.550 0.009 0.000 0.284 163 Y C 2.373 178.296 175.900 0.038 0.000 1.166 163 Y CA 1.883 59.988 58.100 0.009 0.000 1.163 163 Y CB -0.334 38.128 38.460 0.002 0.000 0.974 163 Y HN 0.691 nan 8.280 nan 0.000 0.511 164 K N 0.301 120.811 120.400 0.182 0.000 1.978 164 K HA -0.238 4.088 4.320 0.010 0.000 0.214 164 K C 1.833 178.499 176.600 0.110 0.000 1.049 164 K CA 1.917 58.270 56.287 0.110 0.000 0.939 164 K CB -0.273 32.257 32.500 0.050 0.000 0.721 164 K HN 0.250 nan 8.250 nan 0.000 0.441 165 N N 1.246 120.005 118.700 0.099 0.000 2.149 165 N HA -0.191 4.555 4.740 0.010 0.000 0.188 165 N C 1.807 177.495 175.510 0.296 0.000 1.019 165 N CA 1.063 54.220 53.050 0.179 0.000 0.857 165 N CB -0.442 38.173 38.487 0.213 0.000 0.997 165 N HN 0.202 nan 8.380 nan 0.000 0.426 166 L N 2.161 123.510 121.223 0.210 0.000 2.012 166 L HA -0.122 4.224 4.340 0.010 0.000 0.210 166 L C 1.956 178.971 176.870 0.241 0.000 1.073 166 L CA 1.798 56.752 54.840 0.191 0.000 0.748 166 L CB -0.641 41.476 42.059 0.097 0.000 0.891 166 L HN 0.005 nan 8.230 nan 0.000 0.431 167 E N 0.096 120.440 120.200 0.240 0.000 2.118 167 E HA -0.242 4.114 4.350 0.010 0.000 0.195 167 E C 2.098 178.799 176.600 0.168 0.000 0.992 167 E CA 1.485 58.015 56.400 0.217 0.000 0.804 167 E CB -0.237 29.562 29.700 0.165 0.000 0.741 167 E HN 0.682 nan 8.360 nan 0.000 0.458 168 E N 0.467 120.783 120.200 0.193 0.000 2.153 168 E HA -0.111 4.245 4.350 0.010 0.000 0.194 168 E C 2.291 179.018 176.600 0.211 0.000 0.988 168 E CA 0.466 56.996 56.400 0.216 0.000 0.811 168 E CB -0.072 29.803 29.700 0.292 0.000 0.746 168 E HN 0.213 nan 8.360 nan 0.000 0.466 169 L N 0.886 122.215 121.223 0.176 0.000 2.056 169 L HA -0.178 4.168 4.340 0.010 0.000 0.207 169 L C 2.635 179.546 176.870 0.068 0.000 1.078 169 L CA 1.113 55.963 54.840 0.016 0.000 0.749 169 L CB -0.268 41.771 42.059 -0.034 0.000 0.901 169 L HN 0.062 nan 8.230 nan 0.000 0.433 170 K N 0.139 120.609 120.400 0.117 0.000 2.009 170 K HA -0.204 4.121 4.320 0.010 0.000 0.210 170 K C 2.213 178.826 176.600 0.021 0.000 1.049 170 K CA 1.261 57.593 56.287 0.074 0.000 0.929 170 K CB 0.142 32.678 32.500 0.059 0.000 0.714 170 K HN 0.040 nan 8.250 nan 0.000 0.440 171 K N 0.531 120.951 120.400 0.034 0.000 2.063 171 K HA -0.155 4.171 4.320 0.010 0.000 0.208 171 K C 2.053 178.651 176.600 -0.003 0.000 1.048 171 K CA 1.126 57.417 56.287 0.006 0.000 0.928 171 K CB -0.368 32.149 32.500 0.028 0.000 0.713 171 K HN 0.167 nan 8.250 nan 0.000 0.442 172 L N 0.940 122.194 121.223 0.052 0.000 2.395 172 L HA 0.018 4.364 4.340 0.010 0.000 0.218 172 L C 2.422 179.338 176.870 0.077 0.000 1.130 172 L CA 1.113 56.016 54.840 0.105 0.000 0.826 172 L CB -0.671 41.484 42.059 0.159 0.000 0.941 172 L HN 0.106 nan 8.230 nan 0.000 0.451 173 S N -0.182 115.534 115.700 0.027 0.000 2.377 173 S HA -0.082 4.393 4.470 0.010 0.000 0.223 173 S C 1.289 175.867 174.600 -0.037 0.000 1.030 173 S CA 0.482 58.687 58.200 0.007 0.000 0.970 173 S CB -0.066 63.144 63.200 0.017 0.000 0.830 173 S HN 0.539 nan 8.310 nan 0.000 0.473 174 E N 0.843 121.009 120.200 -0.056 0.000 2.379 174 E HA 0.127 4.483 4.350 0.010 0.000 0.209 174 E C 0.796 177.316 176.600 -0.133 0.000 1.284 174 E CA -0.010 56.339 56.400 -0.085 0.000 1.333 174 E CB 0.191 29.843 29.700 -0.079 0.000 1.307 174 E HN 0.417 nan 8.360 nan 0.000 0.441 175 K N -0.903 119.387 120.400 -0.183 0.000 3.080 175 K HA 0.034 4.359 4.320 0.010 0.000 0.200 175 K C 0.535 176.873 176.600 -0.437 0.000 1.741 175 K CA -0.014 56.051 56.287 -0.370 0.000 1.386 175 K CB 0.260 32.437 32.500 -0.538 0.000 2.059 175 K HN 0.027 nan 8.250 nan 0.000 0.612 176 Y N 0.435 120.665 120.300 -0.117 0.000 2.497 176 Y HA 0.300 4.856 4.550 0.010 0.000 0.265 176 Y C 1.117 176.978 175.900 -0.065 0.000 1.111 176 Y CA 0.834 58.848 58.100 -0.144 0.000 1.288 176 Y CB 1.373 39.685 38.460 -0.246 0.000 1.082 176 Y HN 0.485 nan 8.280 nan 0.000 0.536 177 G N 1.395 110.225 108.800 0.050 0.000 2.142 177 G HA2 -0.262 3.704 3.960 0.010 0.000 0.225 177 G HA3 -0.262 3.704 3.960 0.010 0.000 0.225 177 G C 0.194 175.057 174.900 -0.063 0.000 1.015 177 G CA 0.102 45.191 45.100 -0.018 0.000 0.716 177 G HN 0.465 nan 8.290 nan 0.000 0.508 178 I N -1.235 119.327 120.570 -0.014 0.000 2.581 178 I HA 0.571 4.747 4.170 0.010 0.000 0.288 178 I C 0.514 176.595 176.117 -0.060 0.000 1.047 178 I CA -1.146 60.142 61.300 -0.020 0.000 1.374 178 I CB 0.614 38.638 38.000 0.039 0.000 1.423 178 I HN 0.082 nan 8.210 nan 0.000 0.549 179 H N 6.000 125.070 119.070 -0.001 0.000 2.886 179 H HA 0.202 4.763 4.556 0.009 0.000 0.329 179 H C 1.009 176.366 175.328 0.048 0.000 1.044 179 H CA 0.334 56.378 56.048 -0.006 0.000 1.456 179 H CB 1.725 31.448 29.762 -0.065 0.000 1.464 179 H HN 0.719 nan 8.280 nan 0.000 0.573 180 I N 1.618 122.304 120.570 0.193 0.000 2.756 180 I HA -0.179 3.996 4.170 0.010 0.000 0.262 180 I C 1.911 178.224 176.117 0.326 0.000 1.225 180 I CA 1.064 62.505 61.300 0.234 0.000 1.472 180 I CB 0.029 38.155 38.000 0.210 0.000 1.094 180 I HN 0.528 nan 8.210 nan 0.000 0.454 181 A N 0.266 123.224 122.820 0.231 0.000 2.465 181 A HA 0.505 4.831 4.320 0.010 0.000 0.255 181 A C 1.643 179.130 177.584 -0.161 0.000 1.274 181 A CA 0.404 52.558 52.037 0.194 0.000 0.920 181 A CB -0.243 18.872 19.000 0.192 0.000 1.033 181 A HN 0.474 nan 8.150 nan 0.000 0.516 182 G N 0.136 108.507 108.800 -0.714 0.000 2.153 182 G HA2 -0.265 3.700 3.960 0.010 0.000 0.252 182 G HA3 -0.265 3.700 3.960 0.010 0.000 0.252 182 G C -0.154 174.380 174.900 -0.610 0.000 0.994 182 G CA 0.417 44.592 45.100 -1.542 0.000 0.698 182 G HN 0.652 nan 8.290 nan 0.000 0.521 183 E N -0.666 119.309 120.200 -0.376 0.000 2.413 183 E HA 0.414 4.770 4.350 0.010 0.000 0.263 183 E C 1.500 177.851 176.600 -0.415 0.000 1.015 183 E CA 1.060 57.209 56.400 -0.418 0.000 0.916 183 E CB 0.315 29.636 29.700 -0.633 0.000 0.947 183 E HN 1.384 nan 8.360 nan 0.000 0.440 184 G N 1.660 110.297 108.800 -0.271 0.000 2.205 184 G HA2 -0.251 3.715 3.960 0.010 0.000 0.261 184 G HA3 -0.251 3.715 3.960 0.010 0.000 0.261 184 G C 0.917 175.768 174.900 -0.082 0.000 0.980 184 G CA 0.189 45.202 45.100 -0.146 0.000 0.632 184 G HN 1.485 nan 8.290 nan 0.000 0.533 185 G N -0.885 107.844 108.800 -0.119 0.000 2.154 185 G HA2 -0.141 3.825 3.960 0.010 0.000 0.186 185 G HA3 -0.141 3.825 3.960 0.010 0.000 0.186 185 G C 0.793 175.653 174.900 -0.066 0.000 1.000 185 G CA 1.019 46.075 45.100 -0.072 0.000 0.664 185 G HN 0.719 nan 8.290 nan 0.000 0.513 186 E N -0.713 119.401 120.200 -0.143 0.000 2.118 186 E HA 0.013 4.368 4.350 0.010 0.000 0.195 186 E C 1.061 177.693 176.600 0.053 0.000 0.992 186 E CA 1.886 58.242 56.400 -0.073 0.000 0.804 186 E CB -0.222 29.399 29.700 -0.132 0.000 0.741 186 E HN 1.132 nan 8.360 nan 0.000 0.458 187 F N -1.564 118.432 119.950 0.076 0.000 2.773 187 F HA 0.621 5.153 4.527 0.008 0.000 0.314 187 F C -0.912 174.977 175.800 0.149 0.000 1.160 187 F CA -1.360 56.717 58.000 0.128 0.000 0.920 187 F CB 1.119 40.216 39.000 0.162 0.000 1.323 187 F HN -0.359 nan 8.300 nan 0.000 0.457 188 E N 0.157 120.668 120.200 0.519 0.000 2.277 188 E HA 0.686 5.042 4.350 0.010 0.000 0.266 188 E C -1.203 175.630 176.600 0.388 0.000 0.901 188 E CA -1.140 55.477 56.400 0.362 0.000 0.782 188 E CB 2.709 32.560 29.700 0.253 0.000 1.228 188 E HN 0.826 nan 8.360 nan 0.000 0.424 189 T N -1.377 113.330 114.554 0.255 0.000 2.906 189 T HA 0.665 5.021 4.350 0.010 0.000 0.295 189 T C -1.165 173.657 174.700 0.204 0.000 1.075 189 T CA -0.778 61.406 62.100 0.139 0.000 1.005 189 T CB 1.110 69.959 68.868 -0.032 0.000 1.136 189 T HN 0.354 nan 8.240 nan 0.000 0.498 190 F N 1.397 121.363 119.950 0.027 0.000 2.547 190 F HA 0.633 5.166 4.527 0.010 0.000 0.316 190 F C -1.274 174.549 175.800 0.038 0.000 1.121 190 F CA -1.238 56.795 58.000 0.056 0.000 0.911 190 F CB 1.844 40.906 39.000 0.102 0.000 1.179 190 F HN 0.538 nan 8.300 nan 0.000 0.443 191 V N 8.322 127.725 119.914 -0.851 0.000 2.353 191 V HA 0.128 4.254 4.120 0.010 0.000 0.264 191 V C 0.985 176.695 176.094 -0.640 0.000 1.049 191 V CA -0.108 61.853 62.300 -0.564 0.000 0.896 191 V CB 0.782 32.416 31.823 -0.316 0.000 1.025 191 V HN 0.889 nan 8.190 nan 0.000 0.475 192 L N 2.459 123.491 121.223 -0.319 0.000 2.179 192 L HA 0.188 4.534 4.340 0.010 0.000 0.208 192 L C 0.624 177.408 176.870 -0.144 0.000 1.096 192 L CA 1.037 55.832 54.840 -0.076 0.000 0.779 192 L CB 0.056 42.126 42.059 0.018 0.000 0.922 192 L HN 0.720 nan 8.230 nan 0.000 0.443 193 D N -0.831 119.282 120.400 -0.478 0.000 2.745 193 D HA 0.462 5.108 4.640 0.010 0.000 0.221 193 D C -1.026 174.680 176.300 -0.990 0.000 1.237 193 D CA -0.543 53.007 54.000 -0.749 0.000 0.781 193 D CB 1.269 41.883 40.800 -0.310 0.000 1.575 193 D HN 0.007 nan 8.370 nan 0.000 0.482 194 M N 1.083 119.935 119.600 -1.246 0.000 2.644 194 M HA 0.648 5.134 4.480 0.010 0.000 0.273 194 M C -2.468 173.504 176.300 -0.547 0.000 1.253 194 M CA -1.391 53.274 55.300 -1.059 0.000 0.852 194 M CB 1.572 33.230 32.600 -1.571 0.000 1.708 194 M HN -0.014 nan 8.290 nan 0.000 0.471 195 P HA -0.129 nan 4.420 nan 0.000 0.218 195 P C 0.660 177.797 177.300 -0.272 0.000 1.154 195 P CA 1.846 64.773 63.100 -0.289 0.000 0.872 195 P CB -0.120 31.423 31.700 -0.262 0.000 0.790 196 F N -3.553 116.451 119.950 0.090 0.000 2.811 196 F HA 0.114 4.646 4.527 0.009 0.000 0.301 196 F C 1.046 176.979 175.800 0.222 0.000 1.151 196 F CA -0.031 58.047 58.000 0.130 0.000 1.412 196 F CB -0.763 38.303 39.000 0.110 0.000 1.113 196 F HN -0.214 nan 8.300 nan 0.000 0.579 197 F N 0.869 120.838 119.950 0.031 0.000 2.471 197 F HA 0.155 4.689 4.527 0.010 0.000 0.353 197 F C 1.565 177.351 175.800 -0.023 0.000 1.113 197 F CA -0.678 57.305 58.000 -0.029 0.000 1.262 197 F CB 0.702 39.637 39.000 -0.108 0.000 1.146 197 F HN -0.197 nan 8.300 nan 0.000 0.578 198 K N 1.306 121.771 120.400 0.108 0.000 2.379 198 K HA 0.461 4.787 4.320 0.010 0.000 0.194 198 K C -0.206 176.425 176.600 0.052 0.000 1.031 198 K CA 0.335 56.706 56.287 0.140 0.000 1.037 198 K CB 0.381 33.035 32.500 0.257 0.000 0.824 198 K HN 0.650 nan 8.250 nan 0.000 0.516 199 A N 0.291 123.011 122.820 -0.167 0.000 2.498 199 A HA 0.503 4.829 4.320 0.010 0.000 0.298 199 A C -1.361 176.138 177.584 -0.141 0.000 1.075 199 A CA -0.806 51.019 52.037 -0.354 0.000 0.714 199 A CB 1.275 19.604 19.000 -1.118 0.000 1.299 199 A HN 0.048 nan 8.150 nan 0.000 0.407 200 K N 0.690 121.009 120.400 -0.135 0.000 2.110 200 K HA 0.590 4.916 4.320 0.010 0.000 0.263 200 K C -1.066 175.469 176.600 -0.109 0.000 0.975 200 K CA -0.266 55.986 56.287 -0.059 0.000 0.895 200 K CB 1.272 33.733 32.500 -0.065 0.000 1.060 200 K HN 0.588 nan 8.250 nan 0.000 0.448 201 I N 3.636 124.194 120.570 -0.020 0.000 2.307 201 I HA 0.140 4.316 4.170 0.010 0.000 0.287 201 I C -0.568 175.530 176.117 -0.033 0.000 1.054 201 I CA -0.838 60.452 61.300 -0.016 0.000 1.218 201 I CB 1.144 39.243 38.000 0.166 0.000 1.398 201 I HN 0.138 nan 8.210 nan 0.000 0.475 202 V N 7.301 127.103 119.914 -0.186 0.000 2.439 202 V HA 0.342 4.468 4.120 0.010 0.000 0.282 202 V C 0.457 176.520 176.094 -0.051 0.000 1.039 202 V CA -0.571 61.649 62.300 -0.133 0.000 0.913 202 V CB 1.730 33.414 31.823 -0.232 0.000 0.983 202 V HN 0.475 nan 8.190 nan 0.000 0.460 203 I N 4.235 124.834 120.570 0.048 0.000 2.452 203 I HA 0.142 4.317 4.170 0.010 0.000 0.287 203 I C 0.857 177.028 176.117 0.090 0.000 1.079 203 I CA -0.016 61.333 61.300 0.080 0.000 1.387 203 I CB 0.756 38.840 38.000 0.140 0.000 1.404 203 I HN 0.675 nan 8.210 nan 0.000 0.522 204 D N 3.745 124.201 120.400 0.094 0.000 2.197 204 D HA 0.002 4.648 4.640 0.010 0.000 0.212 204 D C 0.188 176.522 176.300 0.056 0.000 0.963 204 D CA 1.302 55.364 54.000 0.103 0.000 0.864 204 D CB 0.296 41.171 40.800 0.125 0.000 1.009 204 D HN 0.553 nan 8.370 nan 0.000 0.479 205 D N -1.183 119.230 120.400 0.022 0.000 2.837 205 D HA 0.559 5.205 4.640 0.010 0.000 0.220 205 D C -1.777 174.471 176.300 -0.087 0.000 1.236 205 D CA -0.584 53.408 54.000 -0.013 0.000 0.838 205 D CB 1.913 42.705 40.800 -0.012 0.000 1.647 205 D HN 0.063 nan 8.370 nan 0.000 0.486 206 A N 2.325 125.061 122.820 -0.139 0.000 2.599 206 A HA 0.660 4.986 4.320 0.010 0.000 0.294 206 A C -1.448 175.941 177.584 -0.325 0.000 1.055 206 A CA -0.796 51.033 52.037 -0.345 0.000 0.683 206 A CB 1.380 19.957 19.000 -0.705 0.000 1.278 206 A HN 0.591 nan 8.150 nan 0.000 0.412 207 E N 1.136 121.091 120.200 -0.409 0.000 2.336 207 E HA 0.693 5.049 4.350 0.010 0.000 0.267 207 E C -0.967 175.366 176.600 -0.446 0.000 0.906 207 E CA -0.987 55.196 56.400 -0.363 0.000 0.781 207 E CB 1.759 31.218 29.700 -0.402 0.000 1.261 207 E HN 0.501 nan 8.360 nan 0.000 0.436 208 K N 0.866 121.093 120.400 -0.288 0.000 2.087 208 K HA 0.500 4.826 4.320 0.010 0.000 0.255 208 K C -1.132 175.221 176.600 -0.411 0.000 0.988 208 K CA -0.676 55.539 56.287 -0.120 0.000 0.915 208 K CB 0.782 33.343 32.500 0.100 0.000 1.043 208 K HN 0.331 nan 8.250 nan 0.000 0.457 209 F N 1.327 121.409 119.950 0.219 0.000 2.607 209 F HA 0.248 4.780 4.527 0.009 0.000 0.322 209 F C -1.106 174.873 175.800 0.298 0.000 1.176 209 F CA -0.814 57.303 58.000 0.195 0.000 0.977 209 F CB 1.364 40.437 39.000 0.121 0.000 1.242 209 F HN 0.492 nan 8.300 nan 0.000 0.465 210 W N 5.993 127.445 121.300 0.253 0.000 2.647 210 W HA 0.261 4.926 4.660 0.009 0.000 0.328 210 W C -0.543 176.057 176.519 0.134 0.000 1.018 210 W CA -0.807 56.636 57.345 0.163 0.000 1.245 210 W CB 2.012 31.543 29.460 0.118 0.000 1.356 210 W HN 0.704 nan 8.180 nan 0.000 0.443 211 D N 2.327 122.479 120.400 -0.412 0.000 2.339 211 D HA 0.227 4.873 4.640 0.010 0.000 0.217 211 D C 1.509 177.529 176.300 -0.467 0.000 1.050 211 D CA 0.766 54.569 54.000 -0.327 0.000 0.856 211 D CB 0.420 41.074 40.800 -0.243 0.000 0.922 211 D HN 0.682 nan 8.370 nan 0.000 0.518 212 G N -0.348 107.857 108.800 -0.992 0.000 2.238 212 G HA2 -0.247 3.719 3.960 0.010 0.000 0.217 212 G HA3 -0.247 3.719 3.960 0.010 0.000 0.217 212 G C 0.742 175.362 174.900 -0.467 0.000 0.996 212 G CA 0.278 45.096 45.100 -0.471 0.000 0.632 212 G HN 0.376 nan 8.290 nan 0.000 0.503 213 L N -0.391 120.335 121.223 -0.829 0.000 2.966 213 L HA 0.399 4.745 4.340 0.010 0.000 0.262 213 L C 0.743 177.232 176.870 -0.636 0.000 1.068 213 L CA 0.673 55.232 54.840 -0.469 0.000 1.004 213 L CB 0.830 42.756 42.059 -0.221 0.000 1.629 213 L HN 0.149 nan 8.230 nan 0.000 0.542 214 S N -0.656 114.564 115.700 -0.801 0.000 2.600 214 S HA 0.823 5.299 4.470 0.010 0.000 0.300 214 S C -0.262 174.095 174.600 -0.406 0.000 1.087 214 S CA -0.418 57.529 58.200 -0.423 0.000 0.965 214 S CB 2.368 65.468 63.200 -0.167 0.000 1.089 214 S HN 0.184 nan 8.310 nan 0.000 0.496 215 G N 0.678 109.567 108.800 0.148 0.000 2.672 215 G HA2 0.720 4.686 3.960 0.010 0.000 0.292 215 G HA3 0.720 4.686 3.960 0.010 0.000 0.292 215 G C -1.908 173.206 174.900 0.357 0.000 1.375 215 G CA -0.745 44.610 45.100 0.425 0.000 0.890 215 G HN 0.495 nan 8.290 nan 0.000 0.476 216 K N -0.152 120.484 120.400 0.394 0.000 2.501 216 K HA 0.400 4.726 4.320 0.010 0.000 0.252 216 K C -1.972 174.875 176.600 0.413 0.000 0.934 216 K CA -0.699 55.809 56.287 0.370 0.000 0.797 216 K CB 2.864 35.557 32.500 0.321 0.000 1.270 216 K HN 0.317 nan 8.250 nan 0.000 0.431 217 F N 4.946 125.010 119.950 0.190 0.000 2.332 217 F HA 0.392 4.926 4.527 0.010 0.000 0.368 217 F C -0.677 175.180 175.800 0.094 0.000 1.110 217 F CA -1.241 56.831 58.000 0.119 0.000 1.087 217 F CB 0.492 39.565 39.000 0.122 0.000 1.235 217 F HN 0.276 nan 8.300 nan 0.000 0.470 218 I N 7.547 127.962 120.570 -0.259 0.000 2.312 218 I HA 0.218 4.394 4.170 0.010 0.000 0.291 218 I C 0.224 176.065 176.117 -0.461 0.000 1.031 218 I CA -0.486 60.688 61.300 -0.210 0.000 1.293 218 I CB 1.001 39.017 38.000 0.026 0.000 1.403 218 I HN 0.464 nan 8.210 nan 0.000 0.484 219 I N 7.300 127.653 120.570 -0.361 0.000 2.308 219 I HA 0.077 4.253 4.170 0.010 0.000 0.293 219 I C 1.476 177.477 176.117 -0.193 0.000 1.078 219 I CA -0.366 60.734 61.300 -0.333 0.000 1.292 219 I CB 0.710 38.550 38.000 -0.267 0.000 1.423 219 I HN 0.490 nan 8.210 nan 0.000 0.493 220 K N 5.394 125.692 120.400 -0.171 0.000 1.973 220 K HA 0.019 4.345 4.320 0.010 0.000 0.210 220 K C 0.946 177.516 176.600 -0.051 0.000 1.045 220 K CA 1.338 57.572 56.287 -0.089 0.000 0.937 220 K CB -0.061 32.393 32.500 -0.076 0.000 0.721 220 K HN 0.516 nan 8.250 nan 0.000 0.438 221 R N -0.898 119.581 120.500 -0.035 0.000 2.795 221 R HA 0.564 4.910 4.340 0.010 0.000 0.275 221 R C -1.832 174.486 176.300 0.030 0.000 0.981 221 R CA -0.392 55.711 56.100 0.005 0.000 0.917 221 R CB 2.150 32.463 30.300 0.022 0.000 1.202 221 R HN 0.207 nan 8.270 nan 0.000 0.469 222 A N 2.121 124.980 122.820 0.064 0.000 2.583 222 A HA 0.445 4.771 4.320 0.010 0.000 0.292 222 A C -1.861 175.804 177.584 0.135 0.000 1.045 222 A CA -0.826 51.266 52.037 0.091 0.000 0.672 222 A CB 1.156 20.175 19.000 0.032 0.000 1.283 222 A HN 0.940 nan 8.150 nan 0.000 0.419 223 H N -0.143 118.945 119.070 0.031 0.000 2.906 223 H HA 0.837 5.399 4.556 0.010 0.000 0.337 223 H C -1.644 173.681 175.328 -0.005 0.000 1.257 223 H CA -1.257 54.806 56.048 0.025 0.000 1.192 223 H CB 0.984 30.770 29.762 0.040 0.000 1.912 223 H HN 0.583 nan 8.280 nan 0.000 0.573 224 L N 0.792 121.978 121.223 -0.062 0.000 2.322 224 L HA 0.376 4.722 4.340 0.010 0.000 0.281 224 L C -0.136 176.652 176.870 -0.138 0.000 1.014 224 L CA -0.515 54.171 54.840 -0.258 0.000 0.815 224 L CB 1.903 43.684 42.059 -0.463 0.000 1.247 224 L HN 0.576 nan 8.230 nan 0.000 0.421 225 E N 2.771 122.858 120.200 -0.188 0.000 2.121 225 E HA 0.175 4.530 4.350 0.010 0.000 0.255 225 E C -1.395 175.190 176.600 -0.025 0.000 0.906 225 E CA -0.650 55.758 56.400 0.013 0.000 0.745 225 E CB 0.785 30.503 29.700 0.030 0.000 1.155 225 E HN 0.325 nan 8.360 nan 0.000 0.424 226 W N 3.116 124.452 121.300 0.059 0.000 2.257 226 W HA 0.018 4.684 4.660 0.010 0.000 0.337 226 W C 0.868 177.411 176.519 0.039 0.000 1.321 226 W CA -0.046 57.326 57.345 0.046 0.000 1.267 226 W CB 0.271 29.754 29.460 0.039 0.000 1.187 226 W HN 0.235 nan 8.180 nan 0.000 0.565 227 K N 0.000 120.532 120.400 0.221 0.000 2.780 227 K HA 0.000 4.326 4.320 0.010 0.000 0.191 227 K CA 0.000 56.370 56.287 0.138 0.000 0.838 227 K CB 0.000 32.553 32.500 0.088 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543