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 1mr7_1_Y 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 IIR 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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 G N 0.780 109.641 108.800 0.102 0.000 2.746 2 G HA2 0.145 4.105 3.960 -0.000 0.000 0.685 2 G HA3 0.145 4.105 3.960 -0.000 0.000 0.685 2 G C -2.994 172.024 174.900 0.196 0.000 1.350 2 G CA -0.418 44.768 45.100 0.143 0.000 0.837 2 G HN 0.913 nan 8.290 nan 0.000 0.564 3 P HA 0.282 nan 4.420 nan 0.000 0.274 3 P C -0.317 177.181 177.300 0.330 0.000 1.237 3 P CA -0.696 62.579 63.100 0.293 0.000 0.793 3 P CB 0.644 32.571 31.700 0.377 0.000 0.977 4 N N 2.559 121.399 118.700 0.233 0.000 2.431 4 N HA 0.034 4.774 4.740 -0.000 0.000 0.265 4 N C -1.337 174.237 175.510 0.107 0.000 1.184 4 N CA -1.772 51.364 53.050 0.144 0.000 0.943 4 N CB 0.426 38.972 38.487 0.100 0.000 1.080 4 N HN 0.225 nan 8.380 nan 0.000 0.477 5 P HA -0.099 nan 4.420 nan 0.000 0.225 5 P C 0.917 178.035 177.300 -0.303 0.000 1.148 5 P CA 0.916 63.593 63.100 -0.705 0.000 0.779 5 P CB 0.273 31.202 31.700 -1.285 0.000 0.780 6 M N -0.707 118.824 119.600 -0.116 0.000 2.561 6 M HA 0.092 4.572 4.480 -0.000 0.000 0.238 6 M C 0.878 177.204 176.300 0.043 0.000 1.131 6 M CA 0.014 55.286 55.300 -0.047 0.000 1.046 6 M CB -0.934 31.640 32.600 -0.043 0.000 1.532 6 M HN -0.087 nan 8.290 nan 0.000 0.497 7 K N 1.101 121.582 120.400 0.135 0.000 2.276 7 K HA 0.261 4.581 4.320 -0.000 0.000 0.285 7 K C 0.958 177.615 176.600 0.095 0.000 1.062 7 K CA -0.113 56.246 56.287 0.120 0.000 0.918 7 K CB 1.086 33.664 32.500 0.130 0.000 1.055 7 K HN 0.093 nan 8.250 nan 0.000 0.477 8 M N 2.867 122.451 119.600 -0.026 0.000 2.132 8 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 8 M C -0.071 175.931 176.300 -0.496 0.000 1.065 8 M CA 1.550 56.703 55.300 -0.246 0.000 1.122 8 M CB -0.028 32.355 32.600 -0.361 0.000 1.365 8 M HN 0.515 nan 8.290 nan 0.000 0.411 9 Y N 0.452 120.741 120.300 -0.018 0.000 2.944 9 Y HA 0.256 4.806 4.550 -0.000 0.000 0.335 9 Y C -1.614 174.204 175.900 -0.138 0.000 1.075 9 Y CA -2.080 55.971 58.100 -0.083 0.000 1.240 9 Y CB -0.077 38.360 38.460 -0.039 0.000 1.167 9 Y HN 0.082 nan 8.280 nan 0.000 0.555 10 P HA -0.040 nan 4.420 nan 0.000 0.229 10 P C 0.140 177.356 177.300 -0.139 0.000 1.160 10 P CA 1.045 64.011 63.100 -0.223 0.000 0.777 10 P CB 0.852 32.161 31.700 -0.650 0.000 0.814 11 I N 0.931 121.421 120.570 -0.133 0.000 2.306 11 I HA 0.135 4.305 4.170 -0.000 0.000 0.288 11 I C 1.540 177.631 176.117 -0.043 0.000 1.036 11 I CA -0.604 60.641 61.300 -0.092 0.000 1.221 11 I CB 1.196 39.123 38.000 -0.122 0.000 1.385 11 I HN -0.252 nan 8.210 nan 0.000 0.472 12 E N 4.628 124.811 120.200 -0.028 0.000 2.070 12 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 12 E C 2.051 178.635 176.600 -0.026 0.000 1.004 12 E CA 1.678 58.068 56.400 -0.017 0.000 0.805 12 E CB -0.041 29.653 29.700 -0.010 0.000 0.744 12 E HN 0.872 nan 8.360 nan 0.000 0.451 13 G N 0.292 109.074 108.800 -0.030 0.000 2.776 13 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.209 13 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.209 13 G C 0.552 175.430 174.900 -0.037 0.000 1.145 13 G CA 0.173 45.254 45.100 -0.031 0.000 0.791 13 G HN 0.093 nan 8.290 nan 0.000 0.530 14 N N -0.295 118.381 118.700 -0.040 0.000 2.732 14 N HA 0.140 4.880 4.740 -0.000 0.000 0.247 14 N C 0.673 176.165 175.510 -0.029 0.000 1.305 14 N CA -0.544 52.482 53.050 -0.040 0.000 0.762 14 N CB 0.751 39.210 38.487 -0.047 0.000 1.361 14 N HN -0.226 nan 8.380 nan 0.000 0.545 15 K N 0.473 120.844 120.400 -0.049 0.000 2.525 15 K HA 0.125 4.445 4.320 -0.000 0.000 0.192 15 K C 0.833 177.452 176.600 0.033 0.000 1.029 15 K CA 0.217 56.461 56.287 -0.073 0.000 1.029 15 K CB 0.238 32.600 32.500 -0.230 0.000 0.814 15 K HN 0.394 nan 8.250 nan 0.000 0.503 16 S N 0.478 116.193 115.700 0.024 0.000 2.402 16 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 16 S C 0.980 175.620 174.600 0.067 0.000 1.021 16 S CA 0.372 58.594 58.200 0.036 0.000 0.974 16 S CB 0.172 63.365 63.200 -0.012 0.000 0.800 16 S HN -0.031 nan 8.310 nan 0.000 0.484 17 V N 2.765 122.713 119.914 0.058 0.000 2.432 17 V HA 0.260 4.380 4.120 -0.000 0.000 0.271 17 V C -0.207 175.912 176.094 0.041 0.000 1.046 17 V CA -0.203 62.116 62.300 0.032 0.000 0.945 17 V CB 1.020 32.783 31.823 -0.100 0.000 0.992 17 V HN 0.352 nan 8.190 nan 0.000 0.471 18 Q N 4.126 123.970 119.800 0.075 0.000 2.337 18 Q HA 0.523 4.863 4.340 -0.000 0.000 0.266 18 Q C -0.994 175.047 176.000 0.068 0.000 1.023 18 Q CA -0.417 55.373 55.803 -0.021 0.000 0.829 18 Q CB 2.621 31.409 28.738 0.084 0.000 1.306 18 Q HN 0.656 nan 8.270 nan 0.000 0.449 19 F N 3.058 122.987 119.950 -0.035 0.000 2.445 19 F HA 0.105 4.631 4.527 -0.000 0.000 0.359 19 F C 1.649 177.412 175.800 -0.061 0.000 1.101 19 F CA -0.627 57.355 58.000 -0.030 0.000 1.177 19 F CB 0.648 39.601 39.000 -0.077 0.000 1.110 19 F HN 0.629 nan 8.300 nan 0.000 0.522 20 I N 0.473 121.132 120.570 0.149 0.000 2.546 20 I HA -0.145 4.025 4.170 -0.000 0.000 0.255 20 I C 2.223 178.360 176.117 0.032 0.000 1.163 20 I CA 0.991 62.328 61.300 0.062 0.000 1.457 20 I CB -0.348 37.630 38.000 -0.036 0.000 1.092 20 I HN 0.596 nan 8.210 nan 0.000 0.434 21 K N 2.183 122.568 120.400 -0.025 0.000 2.002 21 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 21 K C -0.369 176.212 176.600 -0.033 0.000 1.048 21 K CA 1.937 58.190 56.287 -0.057 0.000 0.930 21 K CB -0.998 31.419 32.500 -0.138 0.000 0.714 21 K HN 0.287 nan 8.250 nan 0.000 0.438 22 P HA -0.125 nan 4.420 nan 0.000 0.218 22 P C 1.372 178.665 177.300 -0.012 0.000 1.149 22 P CA 1.244 64.332 63.100 -0.021 0.000 0.817 22 P CB -0.025 31.667 31.700 -0.013 0.000 0.785 23 I N -0.867 119.701 120.570 -0.004 0.000 2.315 23 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 23 I C 2.119 178.251 176.117 0.025 0.000 1.117 23 I CA 1.222 62.525 61.300 0.006 0.000 1.404 23 I CB -0.235 37.783 38.000 0.031 0.000 1.071 23 I HN -0.158 nan 8.210 nan 0.000 0.419 24 L N -0.365 120.877 121.223 0.031 0.000 2.607 24 L HA 0.049 4.388 4.340 -0.000 0.000 0.228 24 L C 1.879 178.757 176.870 0.013 0.000 1.123 24 L CA 0.055 54.912 54.840 0.029 0.000 0.890 24 L CB -0.136 41.954 42.059 0.052 0.000 1.103 24 L HN 0.127 nan 8.230 nan 0.000 0.468 25 E N 1.614 121.817 120.200 0.005 0.000 2.204 25 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 25 E C 2.068 178.668 176.600 0.001 0.000 0.990 25 E CA 1.122 57.521 56.400 -0.002 0.000 0.821 25 E CB 0.142 29.838 29.700 -0.008 0.000 0.750 25 E HN 0.467 nan 8.360 nan 0.000 0.477 26 K N -0.162 120.240 120.400 0.003 0.000 2.283 26 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 26 K C 0.371 176.971 176.600 0.001 0.000 1.048 26 K CA 0.558 56.846 56.287 0.002 0.000 0.948 26 K CB -0.205 32.297 32.500 0.003 0.000 0.742 26 K HN 0.090 nan 8.250 nan 0.000 0.458 27 L N 2.881 124.107 121.223 0.005 0.000 2.371 27 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 27 L C 0.036 176.913 176.870 0.012 0.000 1.124 27 L CA -0.468 54.379 54.840 0.011 0.000 0.816 27 L CB 1.005 43.079 42.059 0.026 0.000 1.129 27 L HN 0.228 nan 8.230 nan 0.000 0.448 28 E N 2.139 122.337 120.200 -0.004 0.000 2.318 28 E HA 0.170 4.520 4.350 -0.000 0.000 0.265 28 E C -0.060 176.544 176.600 0.007 0.000 1.069 28 E CA -0.655 55.736 56.400 -0.014 0.000 0.893 28 E CB 0.350 30.023 29.700 -0.045 0.000 1.076 28 E HN 0.452 nan 8.360 nan 0.000 0.414 29 N N -0.476 118.237 118.700 0.022 0.000 2.725 29 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 29 N C -1.652 173.964 175.510 0.178 0.000 1.103 29 N CA 0.635 53.731 53.050 0.078 0.000 0.707 29 N CB -0.946 37.559 38.487 0.031 0.000 1.043 29 N HN 0.212 nan 8.380 nan 0.000 0.553 30 V N 0.091 120.067 119.914 0.104 0.000 2.569 30 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 30 V C 0.012 176.120 176.094 0.025 0.000 1.044 30 V CA -0.774 61.567 62.300 0.069 0.000 0.874 30 V CB 2.473 34.337 31.823 0.068 0.000 1.002 30 V HN 0.149 nan 8.190 nan 0.000 0.424 31 E N 3.890 124.092 120.200 0.004 0.000 2.199 31 E HA 0.744 5.094 4.350 -0.000 0.000 0.265 31 E C -1.982 174.601 176.600 -0.028 0.000 0.882 31 E CA -0.424 55.969 56.400 -0.012 0.000 0.759 31 E CB 2.333 32.025 29.700 -0.013 0.000 1.148 31 E HN 0.455 nan 8.360 nan 0.000 0.412 32 V N 2.950 122.840 119.914 -0.039 0.000 2.709 32 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 32 V C 0.435 176.473 176.094 -0.093 0.000 1.062 32 V CA -0.702 61.563 62.300 -0.058 0.000 0.901 32 V CB 1.929 33.730 31.823 -0.038 0.000 1.003 32 V HN 0.789 nan 8.190 nan 0.000 0.425 33 G N 2.075 110.804 108.800 -0.118 0.000 2.476 33 G HA2 0.506 4.465 3.960 -0.000 0.000 0.269 33 G HA3 0.506 4.465 3.960 -0.000 0.000 0.269 33 G C -0.315 174.442 174.900 -0.240 0.000 1.195 33 G CA -0.301 44.709 45.100 -0.152 0.000 0.843 33 G HN 0.729 nan 8.290 nan 0.000 0.545 34 E N -0.261 119.756 120.200 -0.305 0.000 2.467 34 E HA 0.112 4.462 4.350 -0.000 0.000 0.264 34 E C -0.149 176.049 176.600 -0.671 0.000 1.020 34 E CA 0.866 56.921 56.400 -0.575 0.000 0.945 34 E CB 0.040 29.375 29.700 -0.607 0.000 0.942 34 E HN 0.600 nan 8.360 nan 0.000 0.449 35 Y N -1.400 118.401 120.300 -0.832 0.000 4.784 35 Y HA -0.344 4.206 4.550 -0.000 0.000 0.278 35 Y C 0.672 176.381 175.900 -0.318 0.000 0.980 35 Y CA 0.853 58.416 58.100 -0.894 0.000 1.845 35 Y CB -1.548 36.332 38.460 -0.968 0.000 1.177 35 Y HN 0.318 nan 8.280 nan 0.000 0.460 36 S N 1.237 116.850 115.700 -0.145 0.000 2.537 36 S HA 0.349 4.819 4.470 -0.000 0.000 0.286 36 S C -0.389 174.334 174.600 0.205 0.000 1.299 36 S CA 0.176 58.391 58.200 0.026 0.000 1.067 36 S CB 0.198 63.341 63.200 -0.095 0.000 0.864 36 S HN 0.345 nan 8.310 nan 0.000 0.494 37 Y N 1.062 121.436 120.300 0.123 0.000 2.605 37 Y HA 0.764 5.314 4.550 -0.000 0.000 0.343 37 Y C -1.313 174.609 175.900 0.037 0.000 1.036 37 Y CA -1.679 56.510 58.100 0.149 0.000 1.065 37 Y CB 0.923 39.491 38.460 0.181 0.000 1.288 37 Y HN 0.523 nan 8.280 nan 0.000 0.481 38 Y N 1.849 122.091 120.300 -0.097 0.000 2.409 38 Y HA 0.470 5.019 4.550 -0.000 0.000 0.343 38 Y C -1.531 174.424 175.900 0.092 0.000 0.973 38 Y CA -1.794 56.173 58.100 -0.222 0.000 1.064 38 Y CB 1.840 40.107 38.460 -0.322 0.000 1.207 38 Y HN 0.834 nan 8.280 nan 0.000 0.452 39 D N 3.829 123.945 120.400 -0.473 0.000 2.454 39 D HA 0.181 4.821 4.640 -0.000 0.000 0.225 39 D C -0.584 175.284 176.300 -0.720 0.000 1.081 39 D CA 0.100 53.908 54.000 -0.321 0.000 0.864 39 D CB 0.981 41.753 40.800 -0.047 0.000 1.040 39 D HN 0.493 nan 8.370 nan 0.000 0.517 40 S N 3.308 118.677 115.700 -0.551 0.000 2.558 40 S HA -0.015 4.455 4.470 -0.000 0.000 0.288 40 S C 1.299 175.807 174.600 -0.153 0.000 1.318 40 S CA -0.135 57.851 58.200 -0.357 0.000 1.056 40 S CB 0.833 64.046 63.200 0.022 0.000 0.853 40 S HN 0.559 nan 8.310 nan 0.000 0.505 41 K N 2.633 123.015 120.400 -0.029 0.000 2.076 41 K HA 0.083 4.403 4.320 -0.000 0.000 0.204 41 K C 0.387 177.005 176.600 0.030 0.000 1.051 41 K CA 0.908 57.205 56.287 0.017 0.000 0.949 41 K CB 0.019 32.562 32.500 0.071 0.000 0.726 41 K HN 0.616 nan 8.250 nan 0.000 0.443 42 N N -1.919 116.814 118.700 0.054 0.000 2.110 42 N HA 0.103 4.843 4.740 -0.000 0.000 0.230 42 N C -0.166 175.378 175.510 0.056 0.000 1.353 42 N CA 0.763 53.842 53.050 0.048 0.000 0.807 42 N CB 1.893 40.410 38.487 0.050 0.000 1.244 42 N HN 0.353 nan 8.380 nan 0.000 0.504 43 G N 1.298 110.144 108.800 0.077 0.000 2.201 43 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.212 43 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.212 43 G C -0.071 174.911 174.900 0.137 0.000 0.994 43 G CA 0.054 45.206 45.100 0.087 0.000 0.644 43 G HN 0.359 nan 8.290 nan 0.000 0.508 44 E N 2.112 122.408 120.200 0.160 0.000 2.392 44 E HA 0.397 4.746 4.350 -0.000 0.000 0.264 44 E C 0.453 177.215 176.600 0.269 0.000 1.024 44 E CA 0.626 57.132 56.400 0.177 0.000 0.903 44 E CB 0.465 30.260 29.700 0.158 0.000 0.963 44 E HN 0.623 nan 8.360 nan 0.000 0.432 45 T N 0.314 114.993 114.554 0.208 0.000 2.913 45 T HA 0.220 4.570 4.350 -0.000 0.000 0.287 45 T C 0.652 175.444 174.700 0.153 0.000 1.008 45 T CA -0.790 61.450 62.100 0.233 0.000 1.067 45 T CB 0.505 69.472 68.868 0.165 0.000 0.996 45 T HN 0.453 nan 8.240 nan 0.000 0.513 46 F N 1.830 121.753 119.950 -0.046 0.000 2.365 46 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 46 F C 2.085 177.746 175.800 -0.231 0.000 1.090 46 F CA 1.290 59.081 58.000 -0.350 0.000 1.408 46 F CB -0.415 38.321 39.000 -0.440 0.000 1.060 46 F HN 0.785 nan 8.300 nan 0.000 0.534 47 D N -0.363 119.929 120.400 -0.181 0.000 2.218 47 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 47 D C 1.444 177.586 176.300 -0.262 0.000 0.976 47 D CA 0.817 54.684 54.000 -0.223 0.000 0.853 47 D CB -0.489 40.263 40.800 -0.081 0.000 0.939 47 D HN 0.231 nan 8.370 nan 0.000 0.481 48 K N 0.109 120.384 120.400 -0.208 0.000 2.362 48 K HA -0.036 4.284 4.320 -0.000 0.000 0.200 48 K C 1.828 178.272 176.600 -0.259 0.000 1.046 48 K CA 0.554 56.737 56.287 -0.174 0.000 0.952 48 K CB -0.058 32.396 32.500 -0.077 0.000 0.753 48 K HN 0.307 nan 8.250 nan 0.000 0.466 49 Q N -0.098 119.420 119.800 -0.469 0.000 2.360 49 Q HA 0.204 4.544 4.340 -0.000 0.000 0.202 49 Q C 0.421 176.111 176.000 -0.517 0.000 0.915 49 Q CA 0.125 55.619 55.803 -0.515 0.000 0.943 49 Q CB 0.490 28.761 28.738 -0.777 0.000 1.064 49 Q HN 0.288 nan 8.270 nan 0.000 0.511 50 I N 2.081 122.351 120.570 -0.501 0.000 2.291 50 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 50 I C -0.409 175.563 176.117 -0.242 0.000 1.050 50 I CA -0.232 60.850 61.300 -0.363 0.000 1.245 50 I CB 0.610 38.404 38.000 -0.343 0.000 1.405 50 I HN -0.162 nan 8.210 nan 0.000 0.478 51 L N 6.602 127.704 121.223 -0.202 0.000 2.331 51 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 51 L C -0.333 176.442 176.870 -0.158 0.000 1.022 51 L CA -0.926 53.768 54.840 -0.245 0.000 0.812 51 L CB 0.809 42.742 42.059 -0.211 0.000 1.257 51 L HN 0.554 nan 8.230 nan 0.000 0.435 52 Y N 0.016 120.164 120.300 -0.252 0.000 3.589 52 Y HA -0.290 4.260 4.550 -0.000 0.000 0.218 52 Y C 0.457 175.906 175.900 -0.753 0.000 1.234 52 Y CA 0.344 58.088 58.100 -0.593 0.000 1.576 52 Y CB -1.966 36.276 38.460 -0.364 0.000 1.487 52 Y HN 0.580 nan 8.280 nan 0.000 0.616 53 H N 0.657 119.422 119.070 -0.509 0.000 2.685 53 H HA 0.351 4.907 4.556 -0.000 0.000 0.286 53 H C -0.932 174.322 175.328 -0.124 0.000 1.102 53 H CA -0.756 55.111 56.048 -0.301 0.000 1.254 53 H CB 0.371 30.043 29.762 -0.150 0.000 1.397 53 H HN 0.087 nan 8.280 nan 0.000 0.473 54 Y N 5.433 125.694 120.300 -0.065 0.000 2.328 54 Y HA 0.223 4.773 4.550 -0.000 0.000 0.336 54 Y C -1.750 174.050 175.900 -0.167 0.000 0.960 54 Y CA -3.322 54.715 58.100 -0.105 0.000 1.134 54 Y CB 1.288 39.732 38.460 -0.026 0.000 1.166 54 Y HN 0.614 nan 8.280 nan 0.000 0.464 55 P HA -0.219 nan 4.420 nan 0.000 0.217 55 P C 1.785 179.072 177.300 -0.021 0.000 1.148 55 P CA 1.303 64.357 63.100 -0.077 0.000 0.834 55 P CB 0.394 32.055 31.700 -0.065 0.000 0.783 56 I N -1.259 119.319 120.570 0.013 0.000 2.361 56 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 56 I C 1.805 177.938 176.117 0.026 0.000 1.133 56 I CA 1.416 62.722 61.300 0.010 0.000 1.413 56 I CB -0.510 37.490 38.000 -0.001 0.000 1.073 56 I HN -0.155 nan 8.210 nan 0.000 0.424 57 L N -0.175 121.081 121.223 0.056 0.000 2.313 57 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 57 L C 1.328 178.220 176.870 0.035 0.000 1.119 57 L CA 0.825 55.698 54.840 0.054 0.000 0.809 57 L CB -0.688 41.422 42.059 0.086 0.000 0.933 57 L HN 0.402 nan 8.230 nan 0.000 0.449 58 N N 0.923 119.634 118.700 0.019 0.000 2.741 58 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 58 N C -0.479 175.056 175.510 0.042 0.000 1.112 58 N CA 0.591 53.650 53.050 0.014 0.000 0.750 58 N CB -0.519 37.974 38.487 0.010 0.000 1.119 58 N HN 0.540 nan 8.380 nan 0.000 0.561 59 D N 0.691 121.137 120.400 0.076 0.000 2.345 59 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 59 D C -0.005 176.428 176.300 0.221 0.000 1.108 59 D CA 0.431 54.497 54.000 0.111 0.000 0.894 59 D CB 0.981 41.836 40.800 0.092 0.000 1.203 59 D HN 0.058 nan 8.370 nan 0.000 0.430 60 K N 1.257 121.731 120.400 0.123 0.000 2.156 60 K HA 0.451 4.771 4.320 -0.000 0.000 0.254 60 K C -0.632 175.969 176.600 0.002 0.000 0.950 60 K CA -1.161 55.193 56.287 0.112 0.000 0.849 60 K CB 2.277 34.809 32.500 0.052 0.000 1.100 60 K HN 0.385 nan 8.250 nan 0.000 0.434 61 L N 1.169 122.364 121.223 -0.047 0.000 2.313 61 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 61 L C -0.746 176.092 176.870 -0.054 0.000 1.013 61 L CA -0.013 54.756 54.840 -0.118 0.000 0.816 61 L CB 1.010 42.931 42.059 -0.230 0.000 1.236 61 L HN 0.693 nan 8.230 nan 0.000 0.419 62 K N 5.856 126.223 120.400 -0.055 0.000 2.397 62 K HA 0.804 5.124 4.320 -0.000 0.000 0.253 62 K C -1.301 175.261 176.600 -0.063 0.000 0.932 62 K CA -0.199 56.059 56.287 -0.048 0.000 0.795 62 K CB 1.303 33.778 32.500 -0.043 0.000 1.159 62 K HN 0.690 nan 8.250 nan 0.000 0.424 63 I N 2.352 122.884 120.570 -0.065 0.000 2.498 63 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 63 I C 1.071 177.121 176.117 -0.112 0.000 1.032 63 I CA -1.118 60.131 61.300 -0.085 0.000 1.073 63 I CB 2.468 40.430 38.000 -0.063 0.000 1.251 63 I HN 0.833 nan 8.210 nan 0.000 0.426 64 G N 4.969 113.675 108.800 -0.156 0.000 2.489 64 G HA2 0.322 4.282 3.960 -0.000 0.000 0.271 64 G HA3 0.322 4.282 3.960 -0.000 0.000 0.271 64 G C -0.313 174.476 174.900 -0.185 0.000 1.427 64 G CA -0.520 44.462 45.100 -0.198 0.000 1.057 64 G HN 0.536 nan 8.290 nan 0.000 0.532 65 K N -1.370 118.911 120.400 -0.198 0.000 2.098 65 K HA 0.418 4.738 4.320 -0.000 0.000 0.261 65 K C -0.644 175.931 176.600 -0.041 0.000 0.987 65 K CA -0.547 55.645 56.287 -0.158 0.000 0.916 65 K CB 0.893 33.381 32.500 -0.021 0.000 1.039 65 K HN 0.268 nan 8.250 nan 0.000 0.455 66 F N -0.881 119.103 119.950 0.056 0.000 3.091 66 F HA -0.275 4.252 4.527 -0.000 0.000 0.288 66 F C -0.066 175.776 175.800 0.071 0.000 0.907 66 F CA -0.141 57.940 58.000 0.136 0.000 1.028 66 F CB -2.205 36.907 39.000 0.188 0.000 1.022 66 F HN 0.385 nan 8.300 nan 0.000 0.665 67 C N 0.404 119.758 119.300 0.090 0.000 2.405 67 C HA 0.666 5.126 4.460 -0.000 0.000 0.365 67 C C 0.886 175.853 174.990 -0.039 0.000 1.233 67 C CA -0.469 58.559 59.018 0.017 0.000 2.230 67 C CB 1.436 29.126 27.740 -0.083 0.000 2.443 67 C HN 0.442 nan 8.230 nan 0.000 0.556 68 S N 2.308 117.966 115.700 -0.069 0.000 2.530 68 S HA 0.590 5.060 4.470 -0.000 0.000 0.322 68 S C -0.668 173.801 174.600 -0.218 0.000 1.085 68 S CA -0.238 57.743 58.200 -0.365 0.000 1.096 68 S CB 0.376 63.531 63.200 -0.075 0.000 0.988 68 S HN 0.527 nan 8.310 nan 0.000 0.466 69 I N 2.805 123.094 120.570 -0.469 0.000 2.382 69 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 69 I C 0.933 177.024 176.117 -0.043 0.000 1.002 69 I CA -0.674 60.528 61.300 -0.163 0.000 1.135 69 I CB 1.483 39.326 38.000 -0.262 0.000 1.288 69 I HN 0.687 nan 8.210 nan 0.000 0.448 70 G N 6.758 115.615 108.800 0.094 0.000 2.634 70 G HA2 0.371 4.331 3.960 -0.000 0.000 0.255 70 G HA3 0.371 4.331 3.960 -0.000 0.000 0.255 70 G C -2.616 172.354 174.900 0.116 0.000 1.205 70 G CA -1.067 44.097 45.100 0.107 0.000 0.884 70 G HN 0.309 nan 8.290 nan 0.000 0.549 71 P HA 0.134 nan 4.420 nan 0.000 0.265 71 P C 0.934 178.346 177.300 0.187 0.000 1.193 71 P CA 1.289 64.390 63.100 0.002 0.000 0.765 71 P CB 0.955 32.639 31.700 -0.027 0.000 0.823 72 G N 1.434 110.438 108.800 0.340 0.000 2.199 72 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 72 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 72 G C 0.127 175.155 174.900 0.213 0.000 0.982 72 G CA -0.022 45.223 45.100 0.241 0.000 0.632 72 G HN 0.547 nan 8.290 nan 0.000 0.529 73 V N 2.455 122.538 119.914 0.282 0.000 2.644 73 V HA 0.418 4.538 4.120 -0.000 0.000 0.305 73 V C 1.129 177.305 176.094 0.136 0.000 1.053 73 V CA 1.249 63.670 62.300 0.201 0.000 1.186 73 V CB 0.799 32.766 31.823 0.240 0.000 0.895 73 V HN 0.933 nan 8.190 nan 0.000 0.490 74 T N 3.537 118.120 114.554 0.048 0.000 2.887 74 T HA 0.770 5.120 4.350 -0.000 0.000 0.288 74 T C -0.781 173.893 174.700 -0.043 0.000 1.021 74 T CA -0.710 61.367 62.100 -0.038 0.000 1.000 74 T CB 1.730 70.578 68.868 -0.032 0.000 1.034 74 T HN 0.323 nan 8.240 nan 0.000 0.467 75 I N 3.094 123.600 120.570 -0.108 0.000 2.382 75 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 75 I C -0.664 175.394 176.117 -0.098 0.000 1.002 75 I CA -1.181 60.060 61.300 -0.098 0.000 1.135 75 I CB 1.538 39.462 38.000 -0.127 0.000 1.288 75 I HN 0.492 nan 8.210 nan 0.000 0.448 76 I N 6.920 127.456 120.570 -0.056 0.000 2.307 76 I HA 0.332 4.501 4.170 -0.000 0.000 0.289 76 I C 0.346 176.428 176.117 -0.059 0.000 1.021 76 I CA -0.392 60.904 61.300 -0.006 0.000 1.224 76 I CB 0.890 38.890 38.000 0.001 0.000 1.376 76 I HN 0.481 nan 8.210 nan 0.000 0.470 77 M N 4.536 124.097 119.600 -0.065 0.000 2.310 77 M HA 0.298 4.778 4.480 -0.000 0.000 0.241 77 M C 1.360 177.619 176.300 -0.069 0.000 1.162 77 M CA -0.318 54.925 55.300 -0.095 0.000 0.958 77 M CB 0.111 32.627 32.600 -0.141 0.000 1.348 77 M HN 0.357 nan 8.290 nan 0.000 0.541 78 N N 0.329 119.002 118.700 -0.045 0.000 2.521 78 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 78 N C 1.234 176.707 175.510 -0.061 0.000 1.146 78 N CA 0.495 53.518 53.050 -0.045 0.000 0.893 78 N CB 0.040 38.525 38.487 -0.004 0.000 0.975 78 N HN 0.795 nan 8.380 nan 0.000 0.451 79 G N 0.064 108.786 108.800 -0.130 0.000 2.848 79 G HA2 0.024 3.984 3.960 -0.000 0.000 0.208 79 G HA3 0.024 3.984 3.960 -0.000 0.000 0.208 79 G C 1.292 176.162 174.900 -0.050 0.000 1.152 79 G CA 0.443 45.491 45.100 -0.087 0.000 0.789 79 G HN 0.287 nan 8.290 nan 0.000 0.531 80 A N 0.248 122.857 122.820 -0.353 0.000 2.238 80 A HA 0.250 4.570 4.320 -0.000 0.000 0.210 80 A C 0.837 178.327 177.584 -0.156 0.000 1.179 80 A CA -0.367 51.328 52.037 -0.570 0.000 0.827 80 A CB -0.012 18.290 19.000 -1.163 0.000 0.856 80 A HN 0.261 nan 8.150 nan 0.000 0.488 81 N N 1.406 120.059 118.700 -0.078 0.000 2.492 81 N HA 0.117 4.857 4.740 -0.000 0.000 0.260 81 N C -0.394 175.166 175.510 0.083 0.000 1.215 81 N CA 0.491 53.550 53.050 0.015 0.000 0.923 81 N CB 0.125 38.610 38.487 -0.004 0.000 1.092 81 N HN 0.453 nan 8.380 nan 0.000 0.448 82 H N 0.480 119.517 119.070 -0.055 0.000 2.525 82 H HA 0.240 4.796 4.556 -0.000 0.000 0.340 82 H C 0.281 175.601 175.328 -0.013 0.000 1.168 82 H CA -0.768 55.261 56.048 -0.033 0.000 1.247 82 H CB 1.933 31.675 29.762 -0.034 0.000 1.568 82 H HN 0.313 nan 8.280 nan 0.000 0.536 83 R N 2.301 122.844 120.500 0.071 0.000 2.570 83 R HA 0.026 4.366 4.340 -0.000 0.000 0.277 83 R C 0.450 176.801 176.300 0.084 0.000 1.039 83 R CA 0.251 56.388 56.100 0.062 0.000 1.065 83 R CB 0.301 30.630 30.300 0.048 0.000 0.964 83 R HN 0.700 nan 8.270 nan 0.000 0.428 84 M N 2.619 122.254 119.600 0.058 0.000 3.039 84 M HA 0.168 4.648 4.480 -0.000 0.000 0.442 84 M C -0.398 175.921 176.300 0.032 0.000 1.408 84 M CA -0.482 54.847 55.300 0.049 0.000 0.804 84 M CB 0.930 33.553 32.600 0.039 0.000 1.471 84 M HN 0.484 nan 8.290 nan 0.000 0.516 85 D N 0.544 120.962 120.400 0.030 0.000 2.355 85 D HA 0.201 4.841 4.640 -0.000 0.000 0.218 85 D C 0.798 177.111 176.300 0.021 0.000 1.004 85 D CA 0.865 54.878 54.000 0.021 0.000 0.880 85 D CB 0.567 41.376 40.800 0.016 0.000 0.911 85 D HN 0.514 nan 8.370 nan 0.000 0.528 86 G N 0.205 109.025 108.800 0.033 0.000 3.198 86 G HA2 0.265 4.225 3.960 -0.000 0.000 0.166 86 G HA3 0.265 4.225 3.960 -0.000 0.000 0.166 86 G C -1.066 173.869 174.900 0.059 0.000 1.134 86 G CA -0.162 44.959 45.100 0.036 0.000 0.941 86 G HN 0.160 nan 8.290 nan 0.000 0.639 87 S N 0.108 115.862 115.700 0.089 0.000 2.549 87 S HA 0.322 4.791 4.470 -0.000 0.000 0.283 87 S C 1.654 176.341 174.600 0.145 0.000 1.320 87 S CA 0.790 59.065 58.200 0.125 0.000 1.058 87 S CB 0.777 64.098 63.200 0.200 0.000 0.882 87 S HN 1.036 nan 8.310 nan 0.000 0.498 88 T N 2.745 117.379 114.554 0.133 0.000 3.148 88 T HA 0.069 4.419 4.350 -0.000 0.000 0.253 88 T C 0.463 175.311 174.700 0.245 0.000 1.134 88 T CA -0.025 62.182 62.100 0.179 0.000 1.051 88 T CB -0.540 68.390 68.868 0.103 0.000 0.959 88 T HN 0.659 nan 8.240 nan 0.000 0.525 89 Y N 4.420 124.722 120.300 0.004 0.000 2.544 89 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 89 Y C -2.117 173.672 175.900 -0.185 0.000 1.136 89 Y CA -2.548 55.454 58.100 -0.163 0.000 1.417 89 Y CB 0.936 39.071 38.460 -0.542 0.000 1.229 89 Y HN 0.054 nan 8.280 nan 0.000 0.532 90 P HA 0.067 nan 4.420 nan 0.000 0.225 90 P C 0.050 177.219 177.300 -0.217 0.000 1.830 90 P CA 0.145 63.040 63.100 -0.342 0.000 1.051 90 P CB -0.496 30.977 31.700 -0.377 0.000 1.929 91 F N 2.054 122.024 119.950 0.033 0.000 2.120 91 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 91 F C 2.451 178.508 175.800 0.428 0.000 1.095 91 F CA 1.890 60.042 58.000 0.253 0.000 1.249 91 F CB -1.189 37.705 39.000 -0.177 0.000 0.995 91 F HN 0.240 nan 8.300 nan 0.000 0.480 92 N N 1.467 120.399 118.700 0.386 0.000 2.272 92 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 92 N C 1.644 177.227 175.510 0.123 0.000 1.014 92 N CA 1.544 54.756 53.050 0.270 0.000 0.870 92 N CB -0.990 37.582 38.487 0.140 0.000 0.975 92 N HN 0.375 nan 8.380 nan 0.000 0.433 93 L N -0.865 120.306 121.223 -0.087 0.000 2.191 93 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 93 L C 1.389 178.029 176.870 -0.383 0.000 1.103 93 L CA 1.060 55.673 54.840 -0.379 0.000 0.769 93 L CB -0.423 41.192 42.059 -0.740 0.000 0.908 93 L HN 0.016 nan 8.230 nan 0.000 0.438 94 F N -0.278 119.773 119.950 0.169 0.000 2.765 94 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 94 F C 1.856 177.697 175.800 0.068 0.000 1.111 94 F CA 0.259 58.340 58.000 0.134 0.000 1.359 94 F CB -0.549 38.585 39.000 0.223 0.000 1.097 94 F HN 0.132 nan 8.300 nan 0.000 0.577 95 G N 1.028 109.953 108.800 0.208 0.000 2.594 95 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.297 95 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.297 95 G C 0.566 175.495 174.900 0.049 0.000 1.273 95 G CA 0.216 45.387 45.100 0.118 0.000 0.974 95 G HN 0.412 nan 8.290 nan 0.000 0.552 96 N N 0.379 119.066 118.700 -0.022 0.000 2.721 96 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 96 N C 1.557 177.012 175.510 -0.091 0.000 1.072 96 N CA 2.634 55.626 53.050 -0.098 0.000 0.710 96 N CB -1.351 37.009 38.487 -0.212 0.000 0.993 96 N HN 2.506 nan 8.380 nan 0.000 0.547 97 G N -1.656 107.154 108.800 0.018 0.000 2.254 97 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 97 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 97 G C 0.559 175.606 174.900 0.244 0.000 1.003 97 G CA 0.345 45.495 45.100 0.083 0.000 0.622 97 G HN 0.303 nan 8.290 nan 0.000 0.507 98 W N 2.392 123.760 121.300 0.113 0.000 2.699 98 W HA 0.220 4.879 4.660 -0.000 0.000 0.249 98 W C 2.246 178.832 176.519 0.111 0.000 1.280 98 W CA 1.018 58.486 57.345 0.205 0.000 1.345 98 W CB -0.173 29.513 29.460 0.377 0.000 1.128 98 W HN 0.660 nan 8.180 nan 0.000 0.642 99 E N 1.692 122.034 120.200 0.237 0.000 2.478 99 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 99 E C 1.448 178.061 176.600 0.023 0.000 1.046 99 E CA 1.041 57.516 56.400 0.125 0.000 0.870 99 E CB -0.603 29.139 29.700 0.070 0.000 0.818 99 E HN 0.444 nan 8.360 nan 0.000 0.527 100 K N 0.420 120.769 120.400 -0.084 0.000 2.439 100 K HA -0.082 4.238 4.320 -0.000 0.000 0.197 100 K C 0.750 177.204 176.600 -0.243 0.000 1.041 100 K CA 0.782 56.953 56.287 -0.194 0.000 0.970 100 K CB -0.250 32.088 32.500 -0.269 0.000 0.773 100 K HN 0.110 nan 8.250 nan 0.000 0.479 101 H N 1.170 120.279 119.070 0.065 0.000 2.610 101 H HA 0.150 4.706 4.556 -0.000 0.000 0.302 101 H C 0.088 175.443 175.328 0.046 0.000 1.063 101 H CA -0.199 55.868 56.048 0.031 0.000 1.159 101 H CB -0.458 29.297 29.762 -0.012 0.000 1.427 101 H HN 0.315 nan 8.280 nan 0.000 0.553 102 M N 3.020 122.677 119.600 0.095 0.000 2.239 102 M HA 0.178 4.658 4.480 -0.000 0.000 0.348 102 M C -2.183 174.148 176.300 0.051 0.000 1.239 102 M CA -1.269 54.068 55.300 0.061 0.000 1.114 102 M CB 0.771 33.384 32.600 0.022 0.000 1.641 102 M HN -0.095 nan 8.290 nan 0.000 0.453 103 P HA 0.231 nan 4.420 nan 0.000 0.271 103 P C -0.792 176.519 177.300 0.018 0.000 1.220 103 P CA -0.001 63.117 63.100 0.030 0.000 0.768 103 P CB 0.214 31.925 31.700 0.019 0.000 0.848 104 K N 2.743 123.154 120.400 0.019 0.000 2.336 104 K HA 0.046 4.366 4.320 -0.000 0.000 0.262 104 K C 1.397 178.004 176.600 0.012 0.000 0.992 104 K CA 0.120 56.414 56.287 0.013 0.000 0.927 104 K CB -0.783 31.725 32.500 0.012 0.000 0.956 104 K HN 0.521 nan 8.250 nan 0.000 0.495 105 L N 0.553 121.782 121.223 0.010 0.000 2.141 105 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 105 L C 1.803 178.680 176.870 0.012 0.000 1.094 105 L CA 1.473 56.320 54.840 0.012 0.000 0.763 105 L CB -0.131 41.935 42.059 0.011 0.000 0.908 105 L HN 0.988 nan 8.230 nan 0.000 0.437 106 D N -1.291 119.116 120.400 0.011 0.000 2.319 106 D HA -0.110 4.530 4.640 -0.000 0.000 0.230 106 D C 1.515 177.822 176.300 0.011 0.000 1.094 106 D CA 0.283 54.289 54.000 0.010 0.000 0.856 106 D CB 0.060 40.865 40.800 0.008 0.000 0.915 106 D HN 0.395 nan 8.370 nan 0.000 0.517 107 Q N -0.199 119.610 119.800 0.014 0.000 2.396 107 Q HA 0.250 4.590 4.340 -0.000 0.000 0.209 107 Q C 0.545 176.555 176.000 0.017 0.000 0.906 107 Q CA -0.009 55.803 55.803 0.016 0.000 0.927 107 Q CB 0.996 29.746 28.738 0.020 0.000 1.069 107 Q HN 0.297 nan 8.270 nan 0.000 0.523 108 L N 2.229 123.462 121.223 0.016 0.000 2.395 108 L HA 0.277 4.617 4.340 -0.000 0.000 0.269 108 L C -2.107 174.771 176.870 0.014 0.000 1.133 108 L CA -2.176 52.674 54.840 0.016 0.000 0.812 108 L CB 0.180 42.248 42.059 0.015 0.000 1.125 108 L HN -0.135 nan 8.230 nan 0.000 0.452 109 P HA 0.030 nan 4.420 nan 0.000 0.264 109 P C -0.652 176.652 177.300 0.006 0.000 1.193 109 P CA 0.204 63.309 63.100 0.008 0.000 0.763 109 P CB 0.409 32.113 31.700 0.006 0.000 0.810 110 I N 2.994 123.566 120.570 0.004 0.000 2.388 110 I HA 0.197 4.367 4.170 -0.000 0.000 0.281 110 I C 0.679 176.795 176.117 -0.001 0.000 1.046 110 I CA -0.432 60.871 61.300 0.004 0.000 1.187 110 I CB 0.514 38.518 38.000 0.007 0.000 1.351 110 I HN 0.194 nan 8.210 nan 0.000 0.472 111 K N 5.208 125.604 120.400 -0.007 0.000 2.418 111 K HA 0.390 4.710 4.320 -0.000 0.000 0.195 111 K C 0.783 177.374 176.600 -0.014 0.000 1.035 111 K CA 0.506 56.785 56.287 -0.013 0.000 1.003 111 K CB 0.106 32.593 32.500 -0.022 0.000 0.793 111 K HN 0.878 nan 8.250 nan 0.000 0.494 112 G N 1.240 110.035 108.800 -0.009 0.000 2.525 112 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.685 112 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.685 112 G C -1.584 173.309 174.900 -0.012 0.000 1.290 112 G CA -0.985 44.110 45.100 -0.008 0.000 0.915 112 G HN 0.041 nan 8.290 nan 0.000 0.548 113 D N -0.018 120.375 120.400 -0.011 0.000 2.357 113 D HA 0.526 5.166 4.640 -0.000 0.000 0.242 113 D C 0.493 176.770 176.300 -0.039 0.000 1.153 113 D CA 0.540 54.528 54.000 -0.019 0.000 0.918 113 D CB 0.955 41.748 40.800 -0.011 0.000 1.181 113 D HN 0.381 nan 8.370 nan 0.000 0.435 114 T N 1.402 115.920 114.554 -0.061 0.000 2.758 114 T HA 0.501 4.851 4.350 -0.000 0.000 0.285 114 T C 0.197 174.856 174.700 -0.068 0.000 0.981 114 T CA -0.436 61.621 62.100 -0.072 0.000 0.965 114 T CB 0.303 69.110 68.868 -0.100 0.000 0.927 114 T HN 0.136 nan 8.240 nan 0.000 0.448 115 I N 4.757 125.291 120.570 -0.061 0.000 2.439 115 I HA 0.447 4.617 4.170 -0.000 0.000 0.285 115 I C -0.526 175.545 176.117 -0.076 0.000 1.021 115 I CA -0.711 60.551 61.300 -0.064 0.000 1.091 115 I CB 1.617 39.586 38.000 -0.052 0.000 1.242 115 I HN 0.450 nan 8.210 nan 0.000 0.439 116 I N 5.125 125.642 120.570 -0.088 0.000 2.354 116 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 116 I C 1.078 177.106 176.117 -0.149 0.000 0.989 116 I CA -0.241 60.994 61.300 -0.108 0.000 1.188 116 I CB 1.756 39.699 38.000 -0.095 0.000 1.342 116 I HN 0.619 nan 8.210 nan 0.000 0.457 117 G N 4.816 113.503 108.800 -0.188 0.000 2.486 117 G HA2 0.148 4.108 3.960 -0.000 0.000 0.272 117 G HA3 0.148 4.108 3.960 -0.000 0.000 0.272 117 G C -0.334 174.332 174.900 -0.391 0.000 1.426 117 G CA -0.491 44.441 45.100 -0.279 0.000 1.058 117 G HN 0.679 nan 8.290 nan 0.000 0.531 118 N N -0.679 117.615 118.700 -0.676 0.000 2.487 118 N HA 0.388 5.128 4.740 -0.000 0.000 0.292 118 N C -0.367 174.659 175.510 -0.807 0.000 1.108 118 N CA -0.214 52.285 53.050 -0.918 0.000 0.956 118 N CB 1.435 38.742 38.487 -1.967 0.000 1.176 118 N HN 0.529 nan 8.380 nan 0.000 0.484 119 D N -0.295 119.857 120.400 -0.414 0.000 2.837 119 D HA -0.159 4.481 4.640 -0.000 0.000 0.230 119 D C -1.274 174.977 176.300 -0.081 0.000 1.152 119 D CA 0.464 54.400 54.000 -0.107 0.000 0.736 119 D CB -0.802 39.975 40.800 -0.039 0.000 1.084 119 D HN 0.175 nan 8.370 nan 0.000 0.429 120 V N 0.992 120.842 119.914 -0.106 0.000 2.465 120 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 120 V C 0.295 176.450 176.094 0.102 0.000 1.045 120 V CA -0.615 61.655 62.300 -0.051 0.000 0.938 120 V CB 1.280 33.031 31.823 -0.120 0.000 0.986 120 V HN 0.314 nan 8.190 nan 0.000 0.467 121 W N 7.482 128.743 121.300 -0.066 0.000 2.329 121 W HA 0.662 5.322 4.660 -0.000 0.000 0.312 121 W C -0.851 175.634 176.519 -0.057 0.000 1.054 121 W CA -1.741 55.576 57.345 -0.047 0.000 1.245 121 W CB 0.771 30.232 29.460 0.001 0.000 1.255 121 W HN 0.396 nan 8.180 nan 0.000 0.436 122 I N 7.222 127.809 120.570 0.027 0.000 2.330 122 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 122 I C 1.158 177.153 176.117 -0.203 0.000 1.001 122 I CA -0.826 60.378 61.300 -0.161 0.000 1.193 122 I CB 0.914 38.878 38.000 -0.060 0.000 1.345 122 I HN 0.580 nan 8.210 nan 0.000 0.461 123 G N 4.715 113.266 108.800 -0.415 0.000 2.599 123 G HA2 0.161 4.120 3.960 -0.000 0.000 0.264 123 G HA3 0.161 4.120 3.960 -0.000 0.000 0.264 123 G C -0.239 174.623 174.900 -0.064 0.000 1.200 123 G CA -0.588 44.334 45.100 -0.297 0.000 0.896 123 G HN 0.677 nan 8.290 nan 0.000 0.536 124 K N 0.136 120.544 120.400 0.012 0.000 2.524 124 K HA -0.017 4.303 4.320 -0.000 0.000 0.279 124 K C -0.109 176.509 176.600 0.030 0.000 0.993 124 K CA 0.554 56.872 56.287 0.052 0.000 1.030 124 K CB 0.140 32.676 32.500 0.059 0.000 0.891 124 K HN 0.500 nan 8.250 nan 0.000 0.488 125 D N 0.699 121.136 120.400 0.062 0.000 3.059 125 D HA -0.165 4.474 4.640 -0.000 0.000 0.220 125 D C -0.343 175.970 176.300 0.023 0.000 1.169 125 D CA 0.776 54.805 54.000 0.049 0.000 0.902 125 D CB -1.278 39.542 40.800 0.035 0.000 1.116 125 D HN 0.260 nan 8.370 nan 0.000 0.417 126 V N 0.461 120.381 119.914 0.010 0.000 2.843 126 V HA 0.133 4.253 4.120 -0.000 0.000 0.305 126 V C 1.022 177.117 176.094 0.003 0.000 1.065 126 V CA -0.130 62.161 62.300 -0.015 0.000 1.116 126 V CB 1.758 33.555 31.823 -0.043 0.000 0.968 126 V HN -0.036 nan 8.190 nan 0.000 0.487 127 V N 5.586 125.493 119.914 -0.011 0.000 2.384 127 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 127 V C -0.191 175.889 176.094 -0.024 0.000 1.020 127 V CA -0.595 61.699 62.300 -0.011 0.000 0.850 127 V CB 1.606 33.424 31.823 -0.009 0.000 0.987 127 V HN 0.546 nan 8.190 nan 0.000 0.436 128 I N 5.846 126.401 120.570 -0.026 0.000 2.312 128 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 128 I C 0.240 176.331 176.117 -0.044 0.000 1.008 128 I CA -0.386 60.891 61.300 -0.038 0.000 1.226 128 I CB 1.309 39.285 38.000 -0.040 0.000 1.371 128 I HN 0.457 nan 8.210 nan 0.000 0.468 129 M N 7.686 127.258 119.600 -0.045 0.000 2.197 129 M HA 0.399 4.879 4.480 -0.000 0.000 0.305 129 M C -2.162 174.104 176.300 -0.055 0.000 1.162 129 M CA -2.403 52.868 55.300 -0.049 0.000 1.099 129 M CB -0.181 32.391 32.600 -0.047 0.000 1.430 129 M HN 0.119 nan 8.290 nan 0.000 0.481 130 P HA 0.179 nan 4.420 nan 0.000 0.266 130 P C 0.604 177.875 177.300 -0.049 0.000 1.195 130 P CA 0.820 63.884 63.100 -0.060 0.000 0.768 130 P CB 0.355 32.019 31.700 -0.059 0.000 0.838 131 G N 0.840 109.611 108.800 -0.049 0.000 2.159 131 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 131 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 131 G C 0.105 174.982 174.900 -0.039 0.000 0.977 131 G CA -0.236 44.841 45.100 -0.039 0.000 0.652 131 G HN 0.528 nan 8.290 nan 0.000 0.531 132 V N 0.767 120.653 119.914 -0.047 0.000 2.614 132 V HA 0.644 4.764 4.120 -0.000 0.000 0.291 132 V C 0.789 176.854 176.094 -0.048 0.000 1.049 132 V CA 0.689 62.962 62.300 -0.046 0.000 1.038 132 V CB 1.263 33.056 31.823 -0.050 0.000 0.980 132 V HN 0.844 nan 8.190 nan 0.000 0.481 133 K N 5.410 125.783 120.400 -0.044 0.000 2.274 133 K HA 0.771 5.091 4.320 -0.000 0.000 0.262 133 K C -0.920 175.647 176.600 -0.055 0.000 0.961 133 K CA -0.444 55.814 56.287 -0.048 0.000 0.833 133 K CB 1.183 33.661 32.500 -0.037 0.000 1.102 133 K HN 0.673 nan 8.250 nan 0.000 0.436 134 I N 2.789 123.317 120.570 -0.070 0.000 2.389 134 I HA 0.397 4.567 4.170 -0.000 0.000 0.288 134 I C 1.011 177.066 176.117 -0.104 0.000 0.999 134 I CA -1.161 60.089 61.300 -0.083 0.000 1.129 134 I CB 2.126 40.071 38.000 -0.091 0.000 1.288 134 I HN 0.805 nan 8.210 nan 0.000 0.444 135 G N 4.213 112.956 108.800 -0.095 0.000 2.606 135 G HA2 0.121 4.081 3.960 -0.000 0.000 0.252 135 G HA3 0.121 4.081 3.960 -0.000 0.000 0.252 135 G C -0.239 174.540 174.900 -0.202 0.000 1.206 135 G CA -0.487 44.550 45.100 -0.105 0.000 0.861 135 G HN 0.569 nan 8.290 nan 0.000 0.561 136 D N -0.276 119.978 120.400 -0.244 0.000 2.548 136 D HA 0.244 4.884 4.640 -0.000 0.000 0.231 136 D C 1.493 177.395 176.300 -0.665 0.000 1.142 136 D CA 1.843 55.564 54.000 -0.464 0.000 0.866 136 D CB 0.772 41.349 40.800 -0.372 0.000 1.190 136 D HN 0.897 nan 8.370 nan 0.000 0.469 137 G N 0.710 109.065 108.800 -0.740 0.000 2.184 137 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 137 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 137 G C 0.555 175.166 174.900 -0.482 0.000 0.975 137 G CA 0.502 45.011 45.100 -0.985 0.000 0.642 137 G HN 0.896 nan 8.290 nan 0.000 0.536 138 A N -0.341 122.291 122.820 -0.314 0.000 2.425 138 A HA 0.666 4.986 4.320 -0.000 0.000 0.242 138 A C 0.341 177.886 177.584 -0.064 0.000 1.077 138 A CA 0.481 52.433 52.037 -0.142 0.000 0.781 138 A CB 0.321 19.246 19.000 -0.125 0.000 1.020 138 A HN 0.891 nan 8.150 nan 0.000 0.494 139 I N 1.525 122.061 120.570 -0.056 0.000 2.466 139 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 139 I C -0.926 175.074 176.117 -0.195 0.000 1.026 139 I CA -0.656 60.591 61.300 -0.088 0.000 1.078 139 I CB 2.085 40.074 38.000 -0.018 0.000 1.249 139 I HN 0.279 nan 8.210 nan 0.000 0.429 140 V N 5.671 125.413 119.914 -0.286 0.000 2.347 140 V HA 0.515 4.635 4.120 -0.000 0.000 0.280 140 V C 0.653 176.517 176.094 -0.384 0.000 1.021 140 V CA -0.725 61.417 62.300 -0.263 0.000 0.847 140 V CB 1.378 33.086 31.823 -0.191 0.000 0.990 140 V HN 0.845 nan 8.190 nan 0.000 0.444 141 A N 4.249 126.888 122.820 -0.301 0.000 2.483 141 A HA 0.622 4.942 4.320 -0.000 0.000 0.238 141 A C 0.974 178.412 177.584 -0.243 0.000 1.070 141 A CA 0.384 52.240 52.037 -0.302 0.000 0.770 141 A CB 0.145 19.035 19.000 -0.183 0.000 1.008 141 A HN 1.538 nan 8.150 nan 0.000 0.497 142 A N 2.344 125.029 122.820 -0.226 0.000 2.587 142 A HA 0.304 4.624 4.320 -0.000 0.000 0.233 142 A C 1.053 178.587 177.584 -0.084 0.000 1.049 142 A CA 0.657 52.617 52.037 -0.127 0.000 0.754 142 A CB -0.386 18.571 19.000 -0.071 0.000 0.977 142 A HN 1.387 nan 8.150 nan 0.000 0.509 143 N N -0.314 118.353 118.700 -0.055 0.000 2.828 143 N HA -0.155 4.584 4.740 -0.000 0.000 0.248 143 N C 0.047 175.531 175.510 -0.043 0.000 1.044 143 N CA 1.220 54.249 53.050 -0.036 0.000 0.851 143 N CB -1.716 36.755 38.487 -0.026 0.000 1.136 143 N HN 0.641 nan 8.380 nan 0.000 0.572 144 S N 0.381 116.043 115.700 -0.063 0.000 2.584 144 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 144 S C 0.680 175.252 174.600 -0.046 0.000 1.346 144 S CA -0.252 57.911 58.200 -0.062 0.000 1.018 144 S CB 2.033 65.183 63.200 -0.083 0.000 0.899 144 S HN 0.131 nan 8.310 nan 0.000 0.542 145 V N 3.021 122.909 119.914 -0.042 0.000 2.380 145 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 145 V C -0.535 175.535 176.094 -0.040 0.000 1.015 145 V CA -0.661 61.617 62.300 -0.036 0.000 0.834 145 V CB 1.488 33.293 31.823 -0.029 0.000 1.009 145 V HN 0.649 nan 8.190 nan 0.000 0.428 146 V N 6.055 125.943 119.914 -0.043 0.000 2.348 146 V HA 0.266 4.386 4.120 -0.000 0.000 0.270 146 V C 0.707 176.776 176.094 -0.042 0.000 1.037 146 V CA 0.034 62.306 62.300 -0.046 0.000 0.872 146 V CB 1.401 33.193 31.823 -0.052 0.000 1.002 146 V HN 0.680 nan 8.190 nan 0.000 0.464 147 V N 4.151 124.042 119.914 -0.039 0.000 3.048 147 V HA 0.198 4.318 4.120 -0.000 0.000 0.241 147 V C 0.892 176.965 176.094 -0.034 0.000 1.129 147 V CA 0.788 63.066 62.300 -0.036 0.000 1.128 147 V CB 0.137 31.940 31.823 -0.033 0.000 0.849 147 V HN 0.720 nan 8.190 nan 0.000 0.475 148 K N 0.218 120.598 120.400 -0.033 0.000 2.238 148 K HA 0.391 4.711 4.320 -0.000 0.000 0.239 148 K C -0.919 175.661 176.600 -0.032 0.000 0.987 148 K CA -0.856 55.413 56.287 -0.029 0.000 0.857 148 K CB 0.989 33.474 32.500 -0.025 0.000 1.154 148 K HN 0.036 nan 8.250 nan 0.000 0.439 149 D N 0.980 121.363 120.400 -0.028 0.000 2.378 149 D HA 0.129 4.769 4.640 -0.000 0.000 0.238 149 D C -0.199 176.082 176.300 -0.031 0.000 1.180 149 D CA 0.430 54.412 54.000 -0.031 0.000 0.895 149 D CB 0.494 41.279 40.800 -0.024 0.000 1.192 149 D HN 0.253 nan 8.370 nan 0.000 0.438 150 I N 0.882 121.430 120.570 -0.037 0.000 2.466 150 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 150 I C 0.288 176.387 176.117 -0.030 0.000 1.026 150 I CA -0.961 60.317 61.300 -0.037 0.000 1.078 150 I CB 1.834 39.802 38.000 -0.053 0.000 1.249 150 I HN 0.295 nan 8.210 nan 0.000 0.429 151 A N 7.582 130.396 122.820 -0.011 0.000 2.346 151 A HA 0.573 4.893 4.320 -0.000 0.000 0.252 151 A C -2.475 175.117 177.584 0.014 0.000 1.089 151 A CA -1.189 50.854 52.037 0.009 0.000 0.797 151 A CB -0.423 18.595 19.000 0.029 0.000 1.047 151 A HN 0.408 nan 8.150 nan 0.000 0.494 152 P HA 0.178 nan 4.420 nan 0.000 0.268 152 P C -0.729 176.677 177.300 0.176 0.000 1.205 152 P CA 0.685 63.824 63.100 0.065 0.000 0.771 152 P CB -0.147 31.662 31.700 0.182 0.000 0.858 153 Y N -1.264 119.080 120.300 0.073 0.000 3.825 153 Y HA -0.226 4.324 4.550 -0.000 0.000 0.221 153 Y C 0.574 176.478 175.900 0.007 0.000 1.195 153 Y CA 0.214 58.366 58.100 0.087 0.000 1.699 153 Y CB -1.647 36.934 38.460 0.201 0.000 1.531 153 Y HN 0.348 nan 8.280 nan 0.000 0.640 154 M N 0.507 120.143 119.600 0.060 0.000 2.318 154 M HA 0.347 4.827 4.480 -0.000 0.000 0.347 154 M C -0.006 176.276 176.300 -0.030 0.000 1.175 154 M CA -0.894 54.412 55.300 0.011 0.000 1.075 154 M CB 1.281 33.880 32.600 -0.001 0.000 1.614 154 M HN 0.209 nan 8.290 nan 0.000 0.456 155 L N 3.015 124.212 121.223 -0.043 0.000 2.290 155 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 155 L C -0.578 176.254 176.870 -0.064 0.000 1.078 155 L CA 0.093 54.896 54.840 -0.063 0.000 0.815 155 L CB 0.535 42.557 42.059 -0.061 0.000 1.162 155 L HN 0.800 nan 8.230 nan 0.000 0.435 156 A N 3.312 126.081 122.820 -0.085 0.000 2.454 156 A HA 0.979 5.299 4.320 -0.000 0.000 0.302 156 A C -0.396 177.131 177.584 -0.096 0.000 1.079 156 A CA 0.043 52.033 52.037 -0.077 0.000 0.731 156 A CB 1.636 20.593 19.000 -0.072 0.000 1.299 156 A HN 1.073 nan 8.150 nan 0.000 0.413 157 G N -1.030 107.723 108.800 -0.078 0.000 2.673 157 G HA2 0.871 4.830 3.960 -0.000 0.000 0.292 157 G HA3 0.871 4.830 3.960 -0.000 0.000 0.292 157 G C -0.171 174.693 174.900 -0.060 0.000 1.450 157 G CA 0.268 45.320 45.100 -0.081 0.000 0.837 157 G HN 2.538 nan 8.290 nan 0.000 0.505 158 G N -0.655 108.110 108.800 -0.057 0.000 2.462 158 G HA2 0.216 4.176 3.960 -0.000 0.000 0.685 158 G HA3 0.216 4.176 3.960 -0.000 0.000 0.685 158 G C -0.874 174.002 174.900 -0.040 0.000 1.295 158 G CA -0.146 44.928 45.100 -0.043 0.000 0.941 158 G HN 1.294 nan 8.290 nan 0.000 0.554 159 N N 1.061 119.742 118.700 -0.032 0.000 2.609 159 N HA 0.541 5.281 4.740 -0.000 0.000 0.268 159 N C -2.096 173.398 175.510 -0.025 0.000 1.106 159 N CA -1.108 51.924 53.050 -0.029 0.000 0.823 159 N CB 1.485 39.957 38.487 -0.025 0.000 1.263 159 N HN 0.640 nan 8.380 nan 0.000 0.533 160 P HA 0.285 nan 4.420 nan 0.000 0.276 160 P C -0.691 176.590 177.300 -0.033 0.000 1.244 160 P CA -0.486 62.596 63.100 -0.030 0.000 0.801 160 P CB 1.106 32.789 31.700 -0.028 0.000 1.006 161 A N 2.229 125.026 122.820 -0.038 0.000 2.440 161 A HA 0.270 4.590 4.320 -0.000 0.000 0.251 161 A C 0.033 177.594 177.584 -0.039 0.000 1.089 161 A CA -0.187 51.824 52.037 -0.044 0.000 0.779 161 A CB -0.769 18.199 19.000 -0.053 0.000 1.022 161 A HN 0.699 nan 8.150 nan 0.000 0.492 162 N N 0.787 119.465 118.700 -0.038 0.000 2.272 162 N HA 0.355 5.095 4.740 -0.000 0.000 0.305 162 N C -1.205 174.284 175.510 -0.035 0.000 1.103 162 N CA -0.675 52.355 53.050 -0.032 0.000 0.791 162 N CB 1.536 40.007 38.487 -0.026 0.000 1.356 162 N HN 0.736 nan 8.380 nan 0.000 0.486 163 E N 1.215 121.397 120.200 -0.029 0.000 2.417 163 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 163 E C 0.376 176.961 176.600 -0.025 0.000 1.000 163 E CA 0.259 56.642 56.400 -0.028 0.000 0.919 163 E CB 0.900 30.590 29.700 -0.017 0.000 0.955 163 E HN 0.497 nan 8.360 nan 0.000 0.455 164 I N 2.971 123.523 120.570 -0.030 0.000 2.499 164 I HA -0.030 4.140 4.170 -0.000 0.000 0.243 164 I C 0.731 176.836 176.117 -0.021 0.000 1.085 164 I CA 0.718 62.002 61.300 -0.027 0.000 1.422 164 I CB 0.113 38.092 38.000 -0.035 0.000 1.165 164 I HN 0.468 nan 8.210 nan 0.000 0.440 165 K N 0.203 120.589 120.400 -0.024 0.000 2.579 165 K HA 0.398 4.718 4.320 -0.000 0.000 0.284 165 K C -1.333 175.256 176.600 -0.019 0.000 0.990 165 K CA -0.860 55.416 56.287 -0.018 0.000 0.880 165 K CB 1.153 33.640 32.500 -0.021 0.000 1.488 165 K HN -0.136 nan 8.250 nan 0.000 0.425 166 Q N 1.030 120.826 119.800 -0.007 0.000 2.327 166 Q HA 0.180 4.520 4.340 -0.000 0.000 0.254 166 Q C 0.530 176.491 176.000 -0.064 0.000 0.952 166 Q CA -0.195 55.609 55.803 0.002 0.000 0.884 166 Q CB 1.322 30.084 28.738 0.039 0.000 1.224 166 Q HN 0.485 nan 8.270 nan 0.000 0.422 167 R N 1.045 121.460 120.500 -0.142 0.000 2.081 167 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 167 R C 0.026 175.949 176.300 -0.629 0.000 1.131 167 R CA 1.222 57.036 56.100 -0.477 0.000 0.960 167 R CB 0.159 30.029 30.300 -0.717 0.000 0.856 167 R HN 0.377 nan 8.270 nan 0.000 0.436 168 F N -0.279 119.712 119.950 0.069 0.000 2.640 168 F HA 0.168 4.694 4.527 -0.000 0.000 0.324 168 F C -0.221 175.585 175.800 0.010 0.000 1.077 168 F CA -2.364 55.648 58.000 0.020 0.000 0.965 168 F CB 0.524 39.505 39.000 -0.032 0.000 1.351 168 F HN -0.036 nan 8.300 nan 0.000 0.487 169 D N -0.280 120.246 120.400 0.209 0.000 2.378 169 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 169 D C 0.884 177.239 176.300 0.091 0.000 1.180 169 D CA -0.214 53.852 54.000 0.110 0.000 0.895 169 D CB 0.716 41.561 40.800 0.074 0.000 1.192 169 D HN 0.509 nan 8.370 nan 0.000 0.438 170 Q N 0.282 120.120 119.800 0.063 0.000 2.181 170 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 170 Q C 0.910 176.929 176.000 0.032 0.000 0.980 170 Q CA 1.848 57.683 55.803 0.053 0.000 0.862 170 Q CB -0.211 28.554 28.738 0.044 0.000 0.905 170 Q HN 0.583 nan 8.270 nan 0.000 0.429 171 D N -1.324 119.088 120.400 0.020 0.000 2.144 171 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 171 D C 1.558 177.843 176.300 -0.025 0.000 0.978 171 D CA 1.565 55.566 54.000 0.001 0.000 0.833 171 D CB -0.227 40.573 40.800 -0.000 0.000 0.961 171 D HN 0.269 nan 8.370 nan 0.000 0.470 172 T N 1.216 115.749 114.554 -0.036 0.000 2.777 172 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 172 T C 2.245 176.850 174.700 -0.158 0.000 1.040 172 T CA 0.370 62.404 62.100 -0.110 0.000 1.141 172 T CB -0.091 68.695 68.868 -0.138 0.000 0.868 172 T HN 0.127 nan 8.240 nan 0.000 0.444 173 I N 1.750 122.258 120.570 -0.102 0.000 2.127 173 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 173 I C 2.418 178.503 176.117 -0.054 0.000 1.075 173 I CA 1.127 62.341 61.300 -0.142 0.000 1.334 173 I CB -0.472 37.546 38.000 0.030 0.000 1.040 173 I HN 0.190 nan 8.210 nan 0.000 0.405 174 N N 0.747 119.445 118.700 -0.004 0.000 2.104 174 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 174 N C 1.825 177.335 175.510 -0.001 0.000 1.024 174 N CA 1.321 54.381 53.050 0.018 0.000 0.853 174 N CB -0.372 38.125 38.487 0.018 0.000 1.008 174 N HN 0.484 nan 8.380 nan 0.000 0.424 175 Q N 0.159 119.939 119.800 -0.034 0.000 2.119 175 Q HA -0.012 4.328 4.340 -0.000 0.000 0.201 175 Q C 2.232 178.200 176.000 -0.054 0.000 0.972 175 Q CA 0.727 56.505 55.803 -0.040 0.000 0.847 175 Q CB -0.149 28.557 28.738 -0.054 0.000 0.903 175 Q HN 0.397 nan 8.270 nan 0.000 0.433 176 L N 0.393 121.563 121.223 -0.089 0.000 2.046 176 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 176 L C 2.288 179.151 176.870 -0.011 0.000 1.077 176 L CA 0.929 55.726 54.840 -0.071 0.000 0.747 176 L CB -0.339 41.625 42.059 -0.158 0.000 0.896 176 L HN 0.221 nan 8.230 nan 0.000 0.432 177 L N -0.694 120.584 121.223 0.092 0.000 2.201 177 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 177 L C 2.121 179.018 176.870 0.045 0.000 1.105 177 L CA 0.750 55.684 54.840 0.156 0.000 0.775 177 L CB -0.485 41.691 42.059 0.195 0.000 0.913 177 L HN 0.273 nan 8.230 nan 0.000 0.440 178 D N 0.785 121.188 120.400 0.005 0.000 2.123 178 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 178 D C 2.040 178.314 176.300 -0.042 0.000 0.976 178 D CA 1.237 55.234 54.000 -0.005 0.000 0.831 178 D CB 0.154 40.958 40.800 0.006 0.000 0.974 178 D HN 0.458 nan 8.370 nan 0.000 0.469 179 I N -2.177 118.339 120.570 -0.090 0.000 2.852 179 I HA 0.131 4.301 4.170 -0.000 0.000 0.264 179 I C 0.128 176.047 176.117 -0.329 0.000 1.179 179 I CA 0.130 61.388 61.300 -0.071 0.000 1.480 179 I CB -0.314 37.710 38.000 0.039 0.000 1.111 179 I HN -0.237 nan 8.210 nan 0.000 0.441 180 K N 2.444 122.429 120.400 -0.692 0.000 3.730 180 K HA -0.208 4.112 4.320 -0.000 0.000 0.276 180 K C 0.623 176.251 176.600 -1.620 0.000 0.904 180 K CA 0.817 56.253 56.287 -1.418 0.000 0.741 180 K CB -1.540 30.538 32.500 -0.704 0.000 1.542 180 K HN 0.862 nan 8.250 nan 0.000 0.446 181 W N 0.274 120.526 121.300 -1.746 0.000 2.364 181 W HA -0.237 4.423 4.660 -0.000 0.000 0.281 181 W C 1.156 176.881 176.519 -1.324 0.000 1.219 181 W CA 1.275 57.325 57.345 -2.158 0.000 1.220 181 W CB -1.078 27.451 29.460 -1.552 0.000 1.127 181 W HN 0.581 nan 8.180 nan 0.000 0.556 182 W N 1.850 122.466 121.300 -1.140 0.000 2.525 182 W HA 0.010 4.670 4.660 -0.000 0.000 0.259 182 W C 1.343 177.761 176.519 -0.168 0.000 1.253 182 W CA 1.018 57.898 57.345 -0.775 0.000 1.262 182 W CB -1.823 27.124 29.460 -0.856 0.000 1.122 182 W HN -0.238 nan 8.180 nan 0.000 0.607 183 N N -0.455 118.130 118.700 -0.191 0.000 2.422 183 N HA -0.048 4.691 4.740 -0.000 0.000 0.181 183 N C 0.119 175.761 175.510 0.221 0.000 1.080 183 N CA 0.269 53.365 53.050 0.077 0.000 0.893 183 N CB -0.410 38.099 38.487 0.036 0.000 0.973 183 N HN 0.022 nan 8.380 nan 0.000 0.456 184 W N 2.380 123.740 121.300 0.101 0.000 2.148 184 W HA 0.202 4.862 4.660 -0.000 0.000 0.347 184 W C -1.822 174.786 176.519 0.148 0.000 1.288 184 W CA -2.177 55.229 57.345 0.102 0.000 1.252 184 W CB -1.121 28.396 29.460 0.095 0.000 1.156 184 W HN -0.063 nan 8.180 nan 0.000 0.580 185 P HA -0.074 nan 4.420 nan 0.000 0.266 185 P C 1.051 178.517 177.300 0.277 0.000 1.195 185 P CA -0.016 63.236 63.100 0.253 0.000 0.768 185 P CB 0.569 32.364 31.700 0.159 0.000 0.838 186 I N 2.436 123.168 120.570 0.270 0.000 2.454 186 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 186 I C 0.908 177.132 176.117 0.178 0.000 1.156 186 I CA 1.718 63.172 61.300 0.257 0.000 1.433 186 I CB -0.545 37.629 38.000 0.289 0.000 1.082 186 I HN 0.269 nan 8.210 nan 0.000 0.432 187 D N 0.416 120.903 120.400 0.144 0.000 2.149 187 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 187 D C 2.188 178.534 176.300 0.077 0.000 0.990 187 D CA 1.799 55.855 54.000 0.093 0.000 0.839 187 D CB -0.373 40.467 40.800 0.067 0.000 0.948 187 D HN 0.415 nan 8.370 nan 0.000 0.460 188 I N -0.008 120.622 120.570 0.099 0.000 2.400 188 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 188 I C 2.209 178.418 176.117 0.153 0.000 1.109 188 I CA 0.347 61.680 61.300 0.054 0.000 1.425 188 I CB -0.015 37.959 38.000 -0.044 0.000 1.094 188 I HN -0.066 nan 8.210 nan 0.000 0.425 189 I N 1.181 121.926 120.570 0.290 0.000 2.208 189 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 189 I C 2.123 178.295 176.117 0.092 0.000 1.097 189 I CA 1.365 62.828 61.300 0.272 0.000 1.363 189 I CB -0.521 37.620 38.000 0.234 0.000 1.051 189 I HN 0.305 nan 8.210 nan 0.000 0.413 190 N N 1.030 119.774 118.700 0.074 0.000 2.205 190 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 190 N C 1.853 177.366 175.510 0.004 0.000 1.015 190 N CA 1.750 54.816 53.050 0.027 0.000 0.862 190 N CB -0.388 38.124 38.487 0.042 0.000 0.986 190 N HN 0.550 nan 8.380 nan 0.000 0.429 191 E N 0.261 120.467 120.200 0.010 0.000 2.482 191 E HA 0.045 4.395 4.350 -0.000 0.000 0.196 191 E C 0.991 177.576 176.600 -0.025 0.000 1.047 191 E CA 0.625 57.017 56.400 -0.015 0.000 0.869 191 E CB -0.347 29.336 29.700 -0.029 0.000 0.836 191 E HN 0.389 nan 8.360 nan 0.000 0.520 192 N N -1.076 117.615 118.700 -0.016 0.000 2.194 192 N HA 0.230 4.970 4.740 -0.000 0.000 0.231 192 N C 1.220 176.662 175.510 -0.113 0.000 1.247 192 N CA -0.056 52.976 53.050 -0.029 0.000 0.884 192 N CB 0.714 39.246 38.487 0.074 0.000 1.146 192 N HN 0.324 nan 8.380 nan 0.000 0.516 193 I N 0.809 121.300 120.570 -0.132 0.000 2.335 193 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 193 I C 1.659 177.656 176.117 -0.200 0.000 1.129 193 I CA 1.468 62.641 61.300 -0.213 0.000 1.402 193 I CB 0.058 37.965 38.000 -0.156 0.000 1.069 193 I HN -0.051 nan 8.210 nan 0.000 0.424 194 D N 0.691 121.011 120.400 -0.133 0.000 2.224 194 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 194 D C 2.378 178.600 176.300 -0.129 0.000 0.965 194 D CA 1.466 55.398 54.000 -0.114 0.000 0.852 194 D CB 0.095 40.849 40.800 -0.077 0.000 0.947 194 D HN 0.254 nan 8.370 nan 0.000 0.494 195 K N 0.158 120.475 120.400 -0.139 0.000 2.186 195 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 195 K C 1.894 178.367 176.600 -0.211 0.000 1.052 195 K CA 0.624 56.828 56.287 -0.137 0.000 0.965 195 K CB -0.839 31.603 32.500 -0.096 0.000 0.746 195 K HN 0.196 nan 8.250 nan 0.000 0.457 196 I N 0.539 120.908 120.570 -0.335 0.000 2.361 196 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 196 I C 2.304 178.191 176.117 -0.384 0.000 1.133 196 I CA 0.945 61.902 61.300 -0.571 0.000 1.413 196 I CB 0.031 37.380 38.000 -1.085 0.000 1.073 196 I HN 0.195 nan 8.210 nan 0.000 0.424 197 L N 0.489 121.554 121.223 -0.264 0.000 2.240 197 L HA -0.129 4.210 4.340 -0.000 0.000 0.211 197 L C 1.526 178.347 176.870 -0.081 0.000 1.106 197 L CA 0.905 55.658 54.840 -0.146 0.000 0.793 197 L CB -0.313 41.674 42.059 -0.120 0.000 0.927 197 L HN 0.411 nan 8.230 nan 0.000 0.446 198 D N -3.398 116.941 120.400 -0.102 0.000 2.431 198 D HA -0.026 4.614 4.640 -0.000 0.000 0.213 198 D C 0.580 176.811 176.300 -0.115 0.000 1.130 198 D CA -0.158 53.798 54.000 -0.073 0.000 0.834 198 D CB 0.005 40.770 40.800 -0.059 0.000 0.985 198 D HN -0.037 nan 8.370 nan 0.000 0.504 199 N N -0.440 118.162 118.700 -0.163 0.000 2.936 199 N HA -0.227 4.513 4.740 -0.000 0.000 0.236 199 N C 0.942 176.347 175.510 -0.175 0.000 0.930 199 N CA 1.273 54.187 53.050 -0.226 0.000 0.966 199 N CB -1.835 36.426 38.487 -0.376 0.000 1.090 199 N HN 0.393 nan 8.380 nan 0.000 0.592 200 S N -0.310 115.312 115.700 -0.129 0.000 2.547 200 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 200 S C 1.842 176.394 174.600 -0.080 0.000 0.980 200 S CA 0.710 58.852 58.200 -0.095 0.000 0.941 200 S CB -0.622 62.534 63.200 -0.075 0.000 0.763 200 S HN 0.502 nan 8.310 nan 0.000 0.532 201 I N 1.210 121.725 120.570 -0.092 0.000 2.423 201 I HA 0.052 4.222 4.170 -0.000 0.000 0.254 201 I C 1.062 177.177 176.117 -0.004 0.000 1.151 201 I CA 0.362 61.639 61.300 -0.038 0.000 1.421 201 I CB -1.040 36.929 38.000 -0.052 0.000 1.079 201 I HN 0.446 nan 8.210 nan 0.000 0.431 202 I N 0.184 120.727 120.570 -0.045 0.000 2.494 202 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 202 I C 1.259 177.358 176.117 -0.030 0.000 1.106 202 I CA -0.508 60.771 61.300 -0.035 0.000 1.369 202 I CB -0.114 37.841 38.000 -0.075 0.000 1.410 202 I HN 0.294 nan 8.210 nan 0.000 0.523 203 R N 0.000 120.494 120.500 -0.011 0.000 2.786 203 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 203 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 203 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535