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 3cry_1_A DATA FIRST_RESID 14 DATA SEQUENCE EESFLYFAYG SNLLTERIHL RNPSAAFFCV ARLQDFKLDF GNSQGKTSQT DATA SEQUENCE WHGGIATIFQ SPGDEVWGVV WKMNKSNLNS LDEQQGVKSG MYVVIEVKVA DATA SEQUENCE TQEGKEITCR SYLMTNYESA PPSPQYKKII CMGAKENGLP LEYQEKLKAI DATA SEQUENCE EPNDYTGKVS EEIEDIIKK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.626 176.600 0.044 0.000 1.382 14 E CA 0.000 56.419 56.400 0.031 0.000 0.976 14 E CB 0.000 29.718 29.700 0.030 0.000 0.812 15 E N 0.173 120.399 120.200 0.044 0.000 2.274 15 E HA 0.093 4.443 4.350 0.000 0.000 0.194 15 E C -0.360 176.288 176.600 0.081 0.000 0.996 15 E CA 1.000 57.431 56.400 0.053 0.000 0.840 15 E CB 0.335 30.059 29.700 0.041 0.000 0.772 15 E HN 0.282 nan 8.360 nan 0.000 0.491 16 S N -1.026 114.720 115.700 0.077 0.000 2.638 16 S HA 0.617 5.087 4.470 0.000 0.000 0.302 16 S C -0.858 173.833 174.600 0.153 0.000 1.096 16 S CA -0.731 57.515 58.200 0.078 0.000 0.953 16 S CB 1.192 64.383 63.200 -0.016 0.000 1.107 16 S HN 0.309 nan 8.310 nan 0.000 0.503 17 F N -0.548 119.383 119.950 -0.031 0.000 2.629 17 F HA 0.803 5.330 4.527 0.000 0.000 0.316 17 F C -1.875 173.891 175.800 -0.056 0.000 1.081 17 F CA -1.377 56.596 58.000 -0.044 0.000 0.954 17 F CB 0.651 39.642 39.000 -0.015 0.000 1.337 17 F HN 0.342 nan 8.300 nan 0.000 0.474 18 L N 2.672 123.869 121.223 -0.044 0.000 2.317 18 L HA 0.456 4.796 4.340 0.000 0.000 0.281 18 L C -1.488 175.467 176.870 0.141 0.000 1.024 18 L CA -1.096 53.647 54.840 -0.162 0.000 0.810 18 L CB 1.735 43.636 42.059 -0.262 0.000 1.240 18 L HN 0.760 nan 8.230 nan 0.000 0.427 19 Y N 3.558 123.860 120.300 0.003 0.000 2.350 19 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 19 Y C -1.374 174.677 175.900 0.251 0.000 0.961 19 Y CA -1.628 56.592 58.100 0.200 0.000 1.100 19 Y CB 1.485 40.076 38.460 0.218 0.000 1.179 19 Y HN 0.389 nan 8.280 nan 0.000 0.454 20 F N 6.565 126.334 119.950 -0.303 0.000 2.371 20 F HA 0.776 5.303 4.527 0.000 0.000 0.363 20 F C -0.519 174.943 175.800 -0.563 0.000 1.122 20 F CA -0.726 57.059 58.000 -0.358 0.000 1.129 20 F CB 0.225 39.129 39.000 -0.159 0.000 1.173 20 F HN 0.701 nan 8.300 nan 0.000 0.489 21 A N 5.969 128.175 122.820 -1.023 0.000 2.305 21 A HA 0.465 4.785 4.320 0.000 0.000 0.322 21 A C -0.918 176.220 177.584 -0.742 0.000 1.187 21 A CA -0.441 51.116 52.037 -0.800 0.000 0.825 21 A CB 0.078 18.883 19.000 -0.325 0.000 1.164 21 A HN 0.957 nan 8.150 nan 0.000 0.498 22 Y N 0.577 120.599 120.300 -0.463 0.000 2.563 22 Y HA 0.547 5.097 4.550 0.000 0.000 0.250 22 Y C 0.722 176.547 175.900 -0.124 0.000 1.126 22 Y CA -0.227 57.680 58.100 -0.321 0.000 1.231 22 Y CB -0.336 37.965 38.460 -0.265 0.000 1.288 22 Y HN 0.655 nan 8.280 nan 0.000 0.537 23 G N 0.751 109.350 108.800 -0.335 0.000 3.341 23 G HA2 0.239 4.199 3.960 0.000 0.000 0.177 23 G HA3 0.239 4.199 3.960 0.000 0.000 0.177 23 G C 0.826 175.577 174.900 -0.249 0.000 1.236 23 G CA -0.037 44.927 45.100 -0.226 0.000 0.888 23 G HN 0.208 nan 8.290 nan 0.000 0.644 24 S N 0.174 115.699 115.700 -0.291 0.000 2.447 24 S HA -0.079 4.391 4.470 0.000 0.000 0.233 24 S C 1.532 176.094 174.600 -0.063 0.000 1.006 24 S CA 1.184 59.237 58.200 -0.246 0.000 0.957 24 S CB -0.234 62.852 63.200 -0.190 0.000 0.773 24 S HN 0.335 nan 8.310 nan 0.000 0.507 25 N N 1.579 120.249 118.700 -0.048 0.000 2.571 25 N HA 0.190 4.930 4.740 0.000 0.000 0.189 25 N C 1.216 176.824 175.510 0.163 0.000 1.154 25 N CA 0.279 53.336 53.050 0.012 0.000 0.907 25 N CB -0.514 38.006 38.487 0.055 0.000 0.977 25 N HN 0.481 nan 8.380 nan 0.000 0.449 26 L N -0.313 120.966 121.223 0.093 0.000 2.191 26 L HA -0.064 4.276 4.340 0.000 0.000 0.212 26 L C 0.649 177.658 176.870 0.232 0.000 1.103 26 L CA 0.375 55.312 54.840 0.161 0.000 0.769 26 L CB -0.146 41.941 42.059 0.046 0.000 0.908 26 L HN 0.132 nan 8.230 nan 0.000 0.438 27 L N -0.775 120.533 121.223 0.140 0.000 2.265 27 L HA 0.135 4.475 4.340 0.000 0.000 0.288 27 L C 1.268 178.193 176.870 0.092 0.000 1.058 27 L CA 0.472 55.380 54.840 0.113 0.000 0.809 27 L CB 1.266 43.359 42.059 0.056 0.000 1.179 27 L HN -0.075 nan 8.230 nan 0.000 0.429 28 T N 2.491 117.122 114.554 0.127 0.000 2.684 28 T HA -0.185 4.165 4.350 0.000 0.000 0.267 28 T C 1.411 175.991 174.700 -0.200 0.000 1.036 28 T CA 1.992 64.073 62.100 -0.032 0.000 1.148 28 T CB -0.141 68.787 68.868 0.100 0.000 0.863 28 T HN 0.834 nan 8.240 nan 0.000 0.436 29 E N 1.183 121.369 120.200 -0.024 0.000 2.204 29 E HA -0.167 4.183 4.350 0.000 0.000 0.195 29 E C 2.406 179.019 176.600 0.022 0.000 0.990 29 E CA 0.652 57.070 56.400 0.030 0.000 0.821 29 E CB -0.196 29.540 29.700 0.060 0.000 0.750 29 E HN 0.235 nan 8.360 nan 0.000 0.477 30 R N 1.267 121.772 120.500 0.009 0.000 2.057 30 R HA -0.016 4.325 4.340 0.000 0.000 0.229 30 R C 2.390 178.669 176.300 -0.035 0.000 1.136 30 R CA 1.150 57.272 56.100 0.037 0.000 0.952 30 R CB -0.550 29.804 30.300 0.091 0.000 0.848 30 R HN 0.362 nan 8.270 nan 0.000 0.430 31 I N 0.311 120.777 120.570 -0.172 0.000 2.361 31 I HA -0.285 3.885 4.170 0.000 0.000 0.251 31 I C 1.625 177.639 176.117 -0.172 0.000 1.133 31 I CA 1.510 62.636 61.300 -0.290 0.000 1.413 31 I CB -0.102 37.476 38.000 -0.703 0.000 1.073 31 I HN 0.351 nan 8.210 nan 0.000 0.424 32 H N 0.062 119.017 119.070 -0.193 0.000 2.521 32 H HA -0.077 4.479 4.556 0.000 0.000 0.286 32 H C 2.241 177.521 175.328 -0.080 0.000 1.034 32 H CA 0.480 56.451 56.048 -0.129 0.000 1.278 32 H CB 0.199 29.912 29.762 -0.082 0.000 1.386 32 H HN 0.355 nan 8.280 nan 0.000 0.567 33 L N 0.064 121.321 121.223 0.056 0.000 2.013 33 L HA -0.238 4.102 4.340 0.000 0.000 0.212 33 L C 2.135 179.001 176.870 -0.008 0.000 1.073 33 L CA 1.653 56.504 54.840 0.018 0.000 0.753 33 L CB -0.124 41.942 42.059 0.011 0.000 0.890 33 L HN 0.233 nan 8.230 nan 0.000 0.432 34 R N -1.391 119.096 120.500 -0.022 0.000 2.279 34 R HA 0.140 4.480 4.340 0.000 0.000 0.195 34 R C 0.170 176.445 176.300 -0.042 0.000 0.905 34 R CA 0.016 56.094 56.100 -0.038 0.000 1.044 34 R CB 0.493 30.763 30.300 -0.051 0.000 1.056 34 R HN 0.276 nan 8.270 nan 0.000 0.535 35 N N 1.504 120.179 118.700 -0.041 0.000 2.914 35 N HA 0.138 4.878 4.740 0.000 0.000 0.304 35 N C -2.354 173.160 175.510 0.006 0.000 1.727 35 N CA -1.086 51.941 53.050 -0.038 0.000 0.986 35 N CB 1.466 39.898 38.487 -0.091 0.000 1.297 35 N HN 0.004 nan 8.380 nan 0.000 0.490 36 P HA -0.088 nan 4.420 nan 0.000 0.222 36 P C 1.259 178.382 177.300 -0.294 0.000 1.147 36 P CA 1.137 64.111 63.100 -0.211 0.000 0.790 36 P CB 0.232 31.834 31.700 -0.162 0.000 0.780 37 S N -1.881 113.758 115.700 -0.102 0.000 2.556 37 S HA 0.369 4.840 4.470 0.000 0.000 0.216 37 S C 1.062 175.695 174.600 0.055 0.000 0.970 37 S CA -0.302 57.869 58.200 -0.048 0.000 0.912 37 S CB -0.779 62.409 63.200 -0.020 0.000 0.790 37 S HN 0.140 nan 8.310 nan 0.000 0.504 38 A N 1.468 124.350 122.820 0.103 0.000 2.565 38 A HA 0.583 4.903 4.320 0.000 0.000 0.237 38 A C 0.493 178.321 177.584 0.407 0.000 1.053 38 A CA 0.313 52.453 52.037 0.171 0.000 0.755 38 A CB -0.333 18.636 19.000 -0.051 0.000 0.980 38 A HN 1.036 nan 8.150 nan 0.000 0.506 39 A N 2.328 125.415 122.820 0.445 0.000 2.355 39 A HA 0.604 4.924 4.320 0.000 0.000 0.317 39 A C -0.355 177.578 177.584 0.582 0.000 1.094 39 A CA -0.606 51.730 52.037 0.499 0.000 0.764 39 A CB 0.455 19.634 19.000 0.299 0.000 1.230 39 A HN 1.273 nan 8.150 nan 0.000 0.448 40 F N 2.704 122.861 119.950 0.345 0.000 2.608 40 F HA 0.238 4.765 4.527 0.000 0.000 0.380 40 F C 0.457 176.268 175.800 0.019 0.000 1.083 40 F CA 0.602 58.530 58.000 -0.120 0.000 1.266 40 F CB 0.271 39.149 39.000 -0.203 0.000 1.076 40 F HN 0.629 nan 8.300 nan 0.000 0.574 41 F N 5.569 124.924 119.950 -0.991 0.000 2.536 41 F HA 0.271 4.798 4.527 0.000 0.000 0.278 41 F C 0.426 175.683 175.800 -0.906 0.000 0.945 41 F CA 0.717 58.319 58.000 -0.664 0.000 1.244 41 F CB 0.414 39.184 39.000 -0.383 0.000 1.118 41 F HN 0.681 nan 8.300 nan 0.000 0.725 42 C N -0.831 117.811 119.300 -1.097 0.000 3.231 42 C HA 0.677 5.137 4.460 0.000 0.000 0.343 42 C C -0.877 173.843 174.990 -0.450 0.000 1.349 42 C CA -1.515 57.054 59.018 -0.748 0.000 1.209 42 C CB 0.478 28.005 27.740 -0.355 0.000 1.475 42 C HN 0.040 nan 8.230 nan 0.000 0.460 43 V N 1.809 121.705 119.914 -0.031 0.000 2.607 43 V HA 0.754 4.874 4.120 0.000 0.000 0.289 43 V C 0.761 176.966 176.094 0.185 0.000 1.053 43 V CA 1.045 63.422 62.300 0.129 0.000 0.996 43 V CB 1.075 33.023 31.823 0.209 0.000 0.995 43 V HN 1.621 nan 8.190 nan 0.000 0.476 44 A N 4.685 127.658 122.820 0.255 0.000 2.606 44 A HA 0.846 5.166 4.320 0.000 0.000 0.293 44 A C -0.776 176.704 177.584 -0.173 0.000 1.082 44 A CA -0.893 51.194 52.037 0.083 0.000 0.685 44 A CB 1.666 20.668 19.000 0.003 0.000 1.284 44 A HN 0.779 nan 8.150 nan 0.000 0.408 45 R N 0.854 120.921 120.500 -0.721 0.000 2.387 45 R HA 0.616 4.956 4.340 0.000 0.000 0.314 45 R C -1.676 174.182 176.300 -0.737 0.000 0.958 45 R CA -0.619 54.769 56.100 -1.187 0.000 0.846 45 R CB 1.115 30.332 30.300 -1.804 0.000 1.147 45 R HN 0.675 nan 8.270 nan 0.000 0.447 46 L N 3.998 124.831 121.223 -0.649 0.000 2.255 46 L HA 0.328 4.668 4.340 0.000 0.000 0.289 46 L C -0.599 176.082 176.870 -0.315 0.000 1.046 46 L CA -0.172 54.329 54.840 -0.564 0.000 0.816 46 L CB 1.217 42.833 42.059 -0.739 0.000 1.197 46 L HN 0.641 nan 8.230 nan 0.000 0.427 47 Q N 3.283 122.951 119.800 -0.219 0.000 2.327 47 Q HA 0.234 4.575 4.340 0.000 0.000 0.254 47 Q C -0.225 175.811 176.000 0.061 0.000 0.952 47 Q CA 0.687 56.430 55.803 -0.100 0.000 0.884 47 Q CB 0.583 29.256 28.738 -0.107 0.000 1.224 47 Q HN 0.705 nan 8.270 nan 0.000 0.422 48 D N 1.871 122.286 120.400 0.026 0.000 2.907 48 D HA -0.225 4.415 4.640 0.000 0.000 0.226 48 D C -1.015 175.237 176.300 -0.080 0.000 1.141 48 D CA 0.843 54.831 54.000 -0.019 0.000 0.779 48 D CB -1.403 39.362 40.800 -0.057 0.000 1.095 48 D HN 0.267 nan 8.370 nan 0.000 0.430 49 F N 0.230 120.089 119.950 -0.152 0.000 2.603 49 F HA 0.500 5.027 4.527 0.000 0.000 0.317 49 F C 0.514 176.155 175.800 -0.265 0.000 1.066 49 F CA -0.836 57.041 58.000 -0.205 0.000 0.941 49 F CB 1.927 40.801 39.000 -0.210 0.000 1.291 49 F HN -0.327 nan 8.300 nan 0.000 0.472 50 K N 1.932 122.159 120.400 -0.289 0.000 2.371 50 K HA 0.629 4.949 4.320 0.000 0.000 0.251 50 K C -1.733 174.608 176.600 -0.433 0.000 0.934 50 K CA -0.878 55.173 56.287 -0.393 0.000 0.798 50 K CB 2.055 34.190 32.500 -0.609 0.000 1.204 50 K HN 0.617 nan 8.250 nan 0.000 0.427 51 L N 2.932 124.032 121.223 -0.206 0.000 2.349 51 L HA 0.373 4.713 4.340 0.000 0.000 0.275 51 L C -0.696 176.093 176.870 -0.135 0.000 1.115 51 L CA 0.699 55.428 54.840 -0.185 0.000 0.820 51 L CB 1.073 43.114 42.059 -0.031 0.000 1.135 51 L HN 0.771 nan 8.230 nan 0.000 0.445 52 D N 2.380 122.667 120.400 -0.189 0.000 2.610 52 D HA 0.522 5.162 4.640 0.000 0.000 0.271 52 D C -1.716 174.391 176.300 -0.321 0.000 1.174 52 D CA -0.219 53.794 54.000 0.023 0.000 0.949 52 D CB 1.273 42.291 40.800 0.363 0.000 1.430 52 D HN 0.230 nan 8.370 nan 0.000 0.467 53 F N -0.169 119.890 119.950 0.181 0.000 2.565 53 F HA 0.784 5.311 4.527 0.000 0.000 0.313 53 F C 0.876 176.766 175.800 0.149 0.000 1.091 53 F CA -0.297 57.787 58.000 0.139 0.000 0.915 53 F CB 2.596 41.688 39.000 0.154 0.000 1.208 53 F HN 0.391 nan 8.300 nan 0.000 0.453 54 G N 1.077 110.007 108.800 0.215 0.000 2.548 54 G HA2 0.319 4.279 3.960 0.000 0.000 0.301 54 G HA3 0.319 4.279 3.960 0.000 0.000 0.301 54 G C -2.032 172.957 174.900 0.147 0.000 1.349 54 G CA -1.012 44.246 45.100 0.263 0.000 0.792 54 G HN 0.356 nan 8.290 nan 0.000 0.481 55 N N 0.989 119.799 118.700 0.184 0.000 2.546 55 N HA 0.404 5.144 4.740 0.000 0.000 0.238 55 N C -0.255 175.321 175.510 0.109 0.000 0.984 55 N CA -0.185 52.926 53.050 0.102 0.000 0.935 55 N CB 1.691 40.230 38.487 0.087 0.000 1.122 55 N HN 0.389 nan 8.380 nan 0.000 0.510 56 S N 1.722 117.441 115.700 0.032 0.000 2.549 56 S HA 0.004 4.474 4.470 0.000 0.000 0.283 56 S C 0.535 175.152 174.600 0.029 0.000 1.320 56 S CA 0.112 58.320 58.200 0.014 0.000 1.058 56 S CB 0.155 63.271 63.200 -0.140 0.000 0.882 56 S HN 0.465 nan 8.310 nan 0.000 0.498 57 Q N 2.040 121.867 119.800 0.045 0.000 2.480 57 Q HA -0.230 4.110 4.340 0.000 0.000 0.265 57 Q C 0.876 176.892 176.000 0.027 0.000 1.072 57 Q CA 1.218 57.038 55.803 0.029 0.000 1.018 57 Q CB -2.314 26.435 28.738 0.018 0.000 1.433 57 Q HN 1.591 nan 8.270 nan 0.000 0.513 58 G N -0.494 108.330 108.800 0.039 0.000 2.155 58 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 58 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 58 G C 0.032 174.950 174.900 0.031 0.000 0.983 58 G CA 0.897 46.018 45.100 0.034 0.000 0.676 58 G HN 0.342 nan 8.290 nan 0.000 0.528 59 K N 0.793 121.209 120.400 0.027 0.000 2.185 59 K HA 0.501 4.821 4.320 0.000 0.000 0.269 59 K C -0.118 176.491 176.600 0.015 0.000 0.987 59 K CA -0.425 55.872 56.287 0.017 0.000 0.865 59 K CB 1.365 33.871 32.500 0.009 0.000 1.090 59 K HN 0.067 nan 8.250 nan 0.000 0.450 60 T N 1.607 116.167 114.554 0.010 0.000 2.761 60 T HA 0.009 4.359 4.350 0.000 0.000 0.296 60 T C 0.304 174.978 174.700 -0.042 0.000 0.934 60 T CA -0.139 61.960 62.100 -0.002 0.000 1.091 60 T CB 0.901 69.776 68.868 0.012 0.000 0.896 60 T HN 0.536 nan 8.240 nan 0.000 0.515 61 S N 3.075 118.743 115.700 -0.053 0.000 2.575 61 S HA -0.049 4.421 4.470 0.000 0.000 0.295 61 S C 1.307 175.760 174.600 -0.246 0.000 1.267 61 S CA -0.295 57.851 58.200 -0.089 0.000 1.074 61 S CB 0.337 63.528 63.200 -0.014 0.000 0.829 61 S HN 0.565 nan 8.310 nan 0.000 0.497 62 Q N 3.603 123.242 119.800 -0.268 0.000 2.425 62 Q HA 0.025 4.365 4.340 0.000 0.000 0.204 62 Q C 1.901 177.517 176.000 -0.639 0.000 0.933 62 Q CA 0.749 56.285 55.803 -0.444 0.000 0.939 62 Q CB -0.362 28.258 28.738 -0.197 0.000 1.044 62 Q HN 0.799 nan 8.270 nan 0.000 0.513 63 T N -0.889 113.364 114.554 -0.501 0.000 2.851 63 T HA -0.085 4.265 4.350 0.000 0.000 0.262 63 T C 1.028 175.271 174.700 -0.762 0.000 1.043 63 T CA 0.961 62.680 62.100 -0.635 0.000 1.140 63 T CB -0.106 68.344 68.868 -0.697 0.000 0.872 63 T HN 0.431 nan 8.240 nan 0.000 0.446 64 W N -0.230 120.841 121.300 -0.381 0.000 2.915 64 W HA 0.267 4.927 4.660 -0.000 0.000 0.276 64 W C 0.353 176.689 176.519 -0.306 0.000 1.215 64 W CA -0.455 56.728 57.345 -0.270 0.000 1.514 64 W CB 0.327 29.582 29.460 -0.342 0.000 1.017 64 W HN 0.264 nan 8.180 nan 0.000 0.598 65 H N -0.422 118.549 119.070 -0.164 0.000 2.839 65 H HA -0.102 4.454 4.556 0.000 0.000 0.298 65 H C 0.396 175.589 175.328 -0.225 0.000 1.224 65 H CA 1.229 57.040 56.048 -0.395 0.000 1.144 65 H CB -1.628 27.411 29.762 -1.206 0.000 1.372 65 H HN 0.353 nan 8.280 nan 0.000 0.408 66 G N -1.824 106.962 108.800 -0.024 0.000 2.488 66 G HA2 0.486 4.446 3.960 0.000 0.000 0.301 66 G HA3 0.486 4.446 3.960 0.000 0.000 0.301 66 G C -0.042 174.853 174.900 -0.008 0.000 1.339 66 G CA -0.182 44.927 45.100 0.014 0.000 0.803 66 G HN 0.452 nan 8.290 nan 0.000 0.482 67 G N -0.499 108.331 108.800 0.051 0.000 2.432 67 G HA2 0.533 4.494 3.960 0.000 0.000 0.239 67 G HA3 0.533 4.494 3.960 0.000 0.000 0.239 67 G C 0.427 175.378 174.900 0.085 0.000 1.291 67 G CA 0.362 45.531 45.100 0.116 0.000 0.863 67 G HN 1.199 nan 8.290 nan 0.000 0.560 68 I N -0.361 120.231 120.570 0.036 0.000 2.947 68 I HA 0.826 4.996 4.170 0.000 0.000 0.314 68 I C 0.500 176.751 176.117 0.224 0.000 1.028 68 I CA -1.459 59.814 61.300 -0.045 0.000 1.077 68 I CB 2.024 39.894 38.000 -0.217 0.000 1.274 68 I HN 0.549 nan 8.210 nan 0.000 0.485 69 A N 2.088 125.108 122.820 0.333 0.000 2.425 69 A HA 0.594 4.914 4.320 0.000 0.000 0.249 69 A C 0.055 177.764 177.584 0.209 0.000 1.084 69 A CA 0.036 52.076 52.037 0.005 0.000 0.781 69 A CB 0.485 19.546 19.000 0.101 0.000 1.019 69 A HN 0.874 nan 8.150 nan 0.000 0.490 70 T N 0.533 115.097 114.554 0.016 0.000 2.787 70 T HA 0.664 5.014 4.350 0.000 0.000 0.297 70 T C -0.975 173.659 174.700 -0.110 0.000 1.221 70 T CA -0.176 61.987 62.100 0.105 0.000 1.006 70 T CB 0.776 69.503 68.868 -0.235 0.000 1.328 70 T HN 1.111 nan 8.240 nan 0.000 0.509 71 I N 0.517 121.040 120.570 -0.078 0.000 2.865 71 I HA 0.935 5.105 4.170 0.000 0.000 0.302 71 I C -1.492 174.766 176.117 0.235 0.000 1.140 71 I CA -1.390 59.839 61.300 -0.119 0.000 1.021 71 I CB 2.228 40.018 38.000 -0.350 0.000 1.233 71 I HN 0.690 nan 8.210 nan 0.000 0.427 72 F N 0.771 120.833 119.950 0.187 0.000 2.645 72 F HA 0.593 5.120 4.527 0.000 0.000 0.310 72 F C -0.888 174.803 175.800 -0.181 0.000 1.102 72 F CA -1.081 56.975 58.000 0.094 0.000 0.952 72 F CB 1.209 40.266 39.000 0.093 0.000 1.326 72 F HN 0.562 nan 8.300 nan 0.000 0.456 73 Q N 1.390 121.074 119.800 -0.192 0.000 2.311 73 Q HA 0.443 4.784 4.340 0.000 0.000 0.272 73 Q C -0.609 175.307 176.000 -0.140 0.000 1.012 73 Q CA 0.090 55.542 55.803 -0.585 0.000 0.891 73 Q CB 1.065 29.483 28.738 -0.533 0.000 1.201 73 Q HN 0.686 nan 8.270 nan 0.000 0.391 74 S N 3.669 119.234 115.700 -0.224 0.000 2.446 74 S HA 0.336 4.806 4.470 0.000 0.000 0.230 74 S C -2.715 171.838 174.600 -0.079 0.000 1.051 74 S CA -1.423 56.740 58.200 -0.062 0.000 1.113 74 S CB 0.772 63.937 63.200 -0.058 0.000 1.184 74 S HN 0.270 nan 8.310 nan 0.000 0.435 75 P HA 0.279 nan 4.420 nan 0.000 0.262 75 P C 1.040 178.327 177.300 -0.022 0.000 1.182 75 P CA 1.420 64.493 63.100 -0.045 0.000 0.761 75 P CB 0.487 32.169 31.700 -0.031 0.000 0.795 76 G N 1.998 110.787 108.800 -0.019 0.000 2.241 76 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 76 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 76 G C 0.155 175.059 174.900 0.007 0.000 0.998 76 G CA -0.226 44.873 45.100 -0.002 0.000 0.621 76 G HN 0.501 nan 8.290 nan 0.000 0.519 77 D N 1.342 121.740 120.400 -0.003 0.000 2.423 77 D HA 0.578 5.218 4.640 0.000 0.000 0.255 77 D C 0.590 176.896 176.300 0.009 0.000 1.174 77 D CA 0.537 54.542 54.000 0.009 0.000 1.008 77 D CB 1.059 41.846 40.800 -0.023 0.000 1.101 77 D HN 0.736 nan 8.370 nan 0.000 0.516 78 E N -1.625 118.597 120.200 0.036 0.000 2.412 78 E HA 0.559 4.909 4.350 0.000 0.000 0.279 78 E C -1.695 174.923 176.600 0.030 0.000 0.984 78 E CA -0.935 55.456 56.400 -0.016 0.000 0.788 78 E CB 1.590 31.239 29.700 -0.084 0.000 1.277 78 E HN 0.056 nan 8.360 nan 0.000 0.455 79 V N 1.573 121.429 119.914 -0.096 0.000 2.531 79 V HA 0.349 4.469 4.120 0.000 0.000 0.301 79 V C -1.271 174.667 176.094 -0.259 0.000 1.034 79 V CA -0.639 61.633 62.300 -0.047 0.000 0.865 79 V CB 1.091 32.907 31.823 -0.011 0.000 0.995 79 V HN 0.656 nan 8.190 nan 0.000 0.424 80 W N 2.796 123.689 121.300 -0.678 0.000 2.449 80 W HA 0.762 5.422 4.660 0.000 0.000 0.331 80 W C 0.680 177.039 176.519 -0.267 0.000 1.119 80 W CA 0.295 57.316 57.345 -0.540 0.000 1.240 80 W CB 1.933 30.823 29.460 -0.950 0.000 1.251 80 W HN 0.808 nan 8.180 nan 0.000 0.576 81 G N -0.033 108.862 108.800 0.159 0.000 2.682 81 G HA2 0.581 4.541 3.960 0.000 0.000 0.303 81 G HA3 0.581 4.541 3.960 0.000 0.000 0.303 81 G C -2.161 172.662 174.900 -0.128 0.000 1.341 81 G CA -0.803 44.157 45.100 -0.232 0.000 0.784 81 G HN 0.245 nan 8.290 nan 0.000 0.497 82 V N 0.291 120.000 119.914 -0.342 0.000 2.459 82 V HA 0.502 4.622 4.120 0.000 0.000 0.295 82 V C -0.098 175.699 176.094 -0.496 0.000 1.029 82 V CA -0.643 61.437 62.300 -0.366 0.000 0.874 82 V CB 1.530 33.087 31.823 -0.443 0.000 0.985 82 V HN 0.544 nan 8.190 nan 0.000 0.438 83 V N 4.484 124.147 119.914 -0.417 0.000 2.406 83 V HA 0.337 4.457 4.120 0.000 0.000 0.272 83 V C -0.629 175.177 176.094 -0.479 0.000 1.043 83 V CA -0.467 61.667 62.300 -0.277 0.000 0.915 83 V CB 0.871 32.673 31.823 -0.034 0.000 0.988 83 V HN 0.869 nan 8.190 nan 0.000 0.466 84 W N 3.762 124.984 121.300 -0.130 0.000 2.520 84 W HA 0.543 5.203 4.660 -0.000 0.000 0.323 84 W C 0.264 176.689 176.519 -0.156 0.000 1.062 84 W CA -0.709 56.594 57.345 -0.069 0.000 1.215 84 W CB 1.223 30.711 29.460 0.047 0.000 1.340 84 W HN 0.339 nan 8.180 nan 0.000 0.516 85 K N 4.124 124.583 120.400 0.097 0.000 2.227 85 K HA 0.581 4.901 4.320 0.000 0.000 0.280 85 K C -0.638 175.894 176.600 -0.112 0.000 1.041 85 K CA -0.156 56.059 56.287 -0.120 0.000 0.905 85 K CB 0.496 32.968 32.500 -0.047 0.000 1.068 85 K HN 0.576 nan 8.250 nan 0.000 0.470 86 M N 2.505 121.865 119.600 -0.400 0.000 2.619 86 M HA 0.277 4.757 4.480 0.000 0.000 0.297 86 M C -0.392 175.755 176.300 -0.255 0.000 1.229 86 M CA -0.834 54.237 55.300 -0.382 0.000 0.860 86 M CB 2.202 34.424 32.600 -0.630 0.000 1.741 86 M HN 0.566 nan 8.290 nan 0.000 0.462 87 N N 1.008 119.698 118.700 -0.017 0.000 2.530 87 N HA 0.112 4.852 4.740 0.000 0.000 0.273 87 N C 0.276 175.967 175.510 0.302 0.000 1.173 87 N CA -0.027 53.087 53.050 0.106 0.000 0.967 87 N CB 1.228 39.760 38.487 0.074 0.000 1.109 87 N HN 0.539 nan 8.380 nan 0.000 0.453 88 K N 0.472 121.049 120.400 0.296 0.000 2.280 88 K HA -0.125 4.195 4.320 0.000 0.000 0.202 88 K C 1.867 178.540 176.600 0.122 0.000 1.047 88 K CA 1.038 57.478 56.287 0.256 0.000 0.942 88 K CB -0.014 32.565 32.500 0.132 0.000 0.739 88 K HN 0.572 nan 8.250 nan 0.000 0.457 89 S N 0.855 116.619 115.700 0.107 0.000 2.493 89 S HA -0.134 4.336 4.470 0.000 0.000 0.243 89 S C 1.567 176.207 174.600 0.067 0.000 0.991 89 S CA 1.021 59.259 58.200 0.063 0.000 0.957 89 S CB -0.149 63.080 63.200 0.048 0.000 0.756 89 S HN 0.251 nan 8.310 nan 0.000 0.521 90 N N 0.882 119.664 118.700 0.137 0.000 2.392 90 N HA 0.226 4.966 4.740 0.000 0.000 0.177 90 N C 1.417 176.991 175.510 0.105 0.000 1.066 90 N CA 0.217 53.352 53.050 0.142 0.000 0.895 90 N CB -0.226 38.394 38.487 0.221 0.000 0.988 90 N HN 0.416 nan 8.380 nan 0.000 0.457 91 L N 1.084 122.312 121.223 0.008 0.000 1.990 91 L HA -0.235 4.105 4.340 0.000 0.000 0.213 91 L C 1.908 178.725 176.870 -0.087 0.000 1.072 91 L CA 1.226 55.950 54.840 -0.192 0.000 0.755 91 L CB -0.580 41.265 42.059 -0.357 0.000 0.889 91 L HN 0.107 nan 8.230 nan 0.000 0.432 92 N N -0.788 117.878 118.700 -0.057 0.000 2.149 92 N HA -0.190 4.550 4.740 0.000 0.000 0.188 92 N C 2.080 177.574 175.510 -0.027 0.000 1.019 92 N CA 1.618 54.648 53.050 -0.035 0.000 0.857 92 N CB -0.401 38.069 38.487 -0.027 0.000 0.997 92 N HN 0.244 nan 8.380 nan 0.000 0.426 93 S N 0.477 116.163 115.700 -0.023 0.000 2.356 93 S HA -0.051 4.419 4.470 0.000 0.000 0.223 93 S C 1.851 176.414 174.600 -0.061 0.000 1.032 93 S CA 0.541 58.722 58.200 -0.033 0.000 1.005 93 S CB -0.296 62.891 63.200 -0.022 0.000 0.867 93 S HN 0.192 nan 8.310 nan 0.000 0.449 94 L N 2.118 123.307 121.223 -0.058 0.000 2.046 94 L HA -0.057 4.283 4.340 0.000 0.000 0.208 94 L C 1.771 178.536 176.870 -0.174 0.000 1.077 94 L CA 2.142 56.904 54.840 -0.130 0.000 0.747 94 L CB -1.045 40.968 42.059 -0.076 0.000 0.896 94 L HN 0.218 nan 8.230 nan 0.000 0.432 95 D N -0.436 119.944 120.400 -0.035 0.000 2.104 95 D HA -0.188 4.452 4.640 0.000 0.000 0.194 95 D C 2.109 178.369 176.300 -0.067 0.000 0.994 95 D CA 1.266 55.271 54.000 0.009 0.000 0.830 95 D CB -0.102 40.739 40.800 0.069 0.000 0.959 95 D HN 0.373 nan 8.370 nan 0.000 0.452 96 E N 0.668 120.833 120.200 -0.058 0.000 2.077 96 E HA -0.169 4.181 4.350 0.000 0.000 0.193 96 E C 2.151 178.702 176.600 -0.080 0.000 0.989 96 E CA 0.709 57.078 56.400 -0.051 0.000 0.800 96 E CB -0.272 29.405 29.700 -0.039 0.000 0.746 96 E HN 0.513 nan 8.360 nan 0.000 0.452 97 Q N 0.127 119.851 119.800 -0.127 0.000 2.181 97 Q HA -0.133 4.207 4.340 0.000 0.000 0.205 97 Q C 1.710 177.601 176.000 -0.180 0.000 0.980 97 Q CA 0.921 56.636 55.803 -0.147 0.000 0.862 97 Q CB 0.061 28.691 28.738 -0.181 0.000 0.905 97 Q HN 0.192 nan 8.270 nan 0.000 0.429 98 Q N -0.864 118.765 119.800 -0.286 0.000 2.320 98 Q HA 0.104 4.445 4.340 0.000 0.000 0.201 98 Q C 0.672 176.670 176.000 -0.004 0.000 0.910 98 Q CA 0.654 56.261 55.803 -0.327 0.000 0.946 98 Q CB 0.937 29.171 28.738 -0.840 0.000 1.062 98 Q HN 0.508 nan 8.270 nan 0.000 0.503 99 G N 1.105 109.905 108.800 0.000 0.000 2.249 99 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 99 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 99 G C 0.951 175.907 174.900 0.094 0.000 1.036 99 G CA 0.457 45.592 45.100 0.057 0.000 0.824 99 G HN 0.297 nan 8.290 nan 0.000 0.504 100 V N -0.065 119.904 119.914 0.092 0.000 2.332 100 V HA -0.223 3.897 4.120 0.000 0.000 0.248 100 V C 2.827 178.973 176.094 0.087 0.000 1.055 100 V CA 2.802 65.180 62.300 0.130 0.000 1.038 100 V CB -0.391 31.522 31.823 0.149 0.000 0.651 100 V HN 0.617 nan 8.190 nan 0.000 0.450 101 K N 0.645 121.079 120.400 0.057 0.000 2.283 101 K HA -0.080 4.240 4.320 0.000 0.000 0.202 101 K C 1.979 178.601 176.600 0.037 0.000 1.048 101 K CA 1.474 57.786 56.287 0.041 0.000 0.948 101 K CB -0.181 32.334 32.500 0.026 0.000 0.742 101 K HN 0.650 nan 8.250 nan 0.000 0.458 102 S N -0.891 114.834 115.700 0.041 0.000 2.577 102 S HA 0.172 4.643 4.470 0.000 0.000 0.219 102 S C 1.145 175.769 174.600 0.039 0.000 0.962 102 S CA 0.157 58.377 58.200 0.034 0.000 0.921 102 S CB 0.566 63.782 63.200 0.027 0.000 0.789 102 S HN 0.376 nan 8.310 nan 0.000 0.497 103 G N 1.318 110.151 108.800 0.054 0.000 2.132 103 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 103 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 103 G C 0.708 175.635 174.900 0.046 0.000 0.989 103 G CA 0.443 45.576 45.100 0.054 0.000 0.676 103 G HN 0.372 nan 8.290 nan 0.000 0.522 104 M N -1.328 118.309 119.600 0.062 0.000 2.160 104 M HA 0.283 4.763 4.480 0.000 0.000 0.264 104 M C 0.865 177.088 176.300 -0.129 0.000 1.073 104 M CA 1.186 56.486 55.300 -0.000 0.000 1.142 104 M CB -0.642 32.008 32.600 0.084 0.000 1.358 104 M HN 0.297 nan 8.290 nan 0.000 0.422 105 Y N -2.040 118.314 120.300 0.091 0.000 2.581 105 Y HA 0.567 5.117 4.550 0.000 0.000 0.345 105 Y C -0.437 175.575 175.900 0.187 0.000 1.036 105 Y CA -1.224 56.969 58.100 0.155 0.000 1.042 105 Y CB 1.825 40.396 38.460 0.185 0.000 1.289 105 Y HN -0.259 nan 8.280 nan 0.000 0.471 106 V N 2.442 122.582 119.914 0.377 0.000 2.630 106 V HA 0.555 4.675 4.120 0.000 0.000 0.305 106 V C -0.853 175.404 176.094 0.271 0.000 1.046 106 V CA -0.836 61.626 62.300 0.270 0.000 0.934 106 V CB 1.821 33.748 31.823 0.174 0.000 1.003 106 V HN 0.574 nan 8.190 nan 0.000 0.451 107 V N 7.417 127.412 119.914 0.135 0.000 2.572 107 V HA 0.264 4.384 4.120 0.000 0.000 0.291 107 V C 0.339 176.389 176.094 -0.073 0.000 1.039 107 V CA 0.306 62.538 62.300 -0.113 0.000 1.055 107 V CB 0.639 32.389 31.823 -0.121 0.000 0.969 107 V HN 0.736 nan 8.190 nan 0.000 0.482 108 I N 1.437 121.931 120.570 -0.126 0.000 3.067 108 I HA 0.777 4.947 4.170 0.000 0.000 0.312 108 I C -0.416 175.660 176.117 -0.069 0.000 1.073 108 I CA -0.895 60.382 61.300 -0.038 0.000 1.016 108 I CB 2.253 40.275 38.000 0.037 0.000 1.227 108 I HN 0.593 nan 8.210 nan 0.000 0.456 109 E N 2.818 122.996 120.200 -0.037 0.000 2.187 109 E HA 0.633 4.983 4.350 0.000 0.000 0.268 109 E C -1.453 175.111 176.600 -0.061 0.000 0.896 109 E CA -0.817 55.555 56.400 -0.046 0.000 0.766 109 E CB 2.318 31.997 29.700 -0.035 0.000 1.142 109 E HN 0.661 nan 8.360 nan 0.000 0.408 110 V N 0.629 120.476 119.914 -0.111 0.000 3.040 110 V HA 0.637 4.757 4.120 0.000 0.000 0.312 110 V C -0.969 175.001 176.094 -0.206 0.000 1.115 110 V CA -1.090 61.093 62.300 -0.196 0.000 0.998 110 V CB 1.863 33.451 31.823 -0.391 0.000 1.042 110 V HN 0.590 nan 8.190 nan 0.000 0.433 111 K N 1.933 122.206 120.400 -0.211 0.000 2.307 111 K HA 0.771 5.091 4.320 0.000 0.000 0.263 111 K C -0.690 175.736 176.600 -0.290 0.000 0.973 111 K CA -0.606 55.563 56.287 -0.197 0.000 0.846 111 K CB 2.006 34.434 32.500 -0.120 0.000 1.100 111 K HN 0.931 nan 8.250 nan 0.000 0.438 112 V N -0.821 118.900 119.914 -0.321 0.000 3.046 112 V HA 0.911 5.031 4.120 0.000 0.000 0.316 112 V C -0.723 175.213 176.094 -0.262 0.000 1.104 112 V CA -1.082 60.974 62.300 -0.407 0.000 1.006 112 V CB 1.775 33.224 31.823 -0.624 0.000 1.058 112 V HN 0.740 nan 8.190 nan 0.000 0.440 113 A N 1.911 124.563 122.820 -0.280 0.000 2.318 113 A HA 0.811 5.131 4.320 0.000 0.000 0.317 113 A C 0.337 177.830 177.584 -0.151 0.000 1.159 113 A CA 0.003 51.928 52.037 -0.188 0.000 0.799 113 A CB 0.924 19.812 19.000 -0.186 0.000 1.194 113 A HN 1.582 nan 8.150 nan 0.000 0.479 114 T N 0.219 114.736 114.554 -0.061 0.000 2.754 114 T HA 0.194 4.544 4.350 0.000 0.000 0.286 114 T C 0.750 175.487 174.700 0.061 0.000 0.997 114 T CA -0.023 62.081 62.100 0.008 0.000 0.982 114 T CB 0.358 69.226 68.868 -0.001 0.000 1.027 114 T HN 0.622 nan 8.240 nan 0.000 0.529 115 Q N -0.244 119.636 119.800 0.133 0.000 2.515 115 Q HA -0.012 4.328 4.340 0.000 0.000 0.212 115 Q C 0.830 176.874 176.000 0.074 0.000 0.970 115 Q CA 0.755 56.652 55.803 0.156 0.000 0.941 115 Q CB 0.006 28.835 28.738 0.151 0.000 0.998 115 Q HN 0.670 nan 8.270 nan 0.000 0.518 116 E N -0.912 119.311 120.200 0.038 0.000 2.501 116 E HA 0.152 4.502 4.350 0.000 0.000 0.200 116 E C 0.641 177.246 176.600 0.008 0.000 1.016 116 E CA 0.330 56.740 56.400 0.017 0.000 0.921 116 E CB 0.867 30.568 29.700 0.002 0.000 1.034 116 E HN 0.338 nan 8.360 nan 0.000 0.468 117 G N 1.683 110.487 108.800 0.007 0.000 2.160 117 G HA2 -0.377 3.583 3.960 0.000 0.000 0.251 117 G HA3 -0.377 3.583 3.960 0.000 0.000 0.251 117 G C 0.222 175.109 174.900 -0.022 0.000 1.008 117 G CA 0.551 45.644 45.100 -0.011 0.000 0.724 117 G HN 0.237 nan 8.290 nan 0.000 0.514 118 K N 0.648 121.037 120.400 -0.019 0.000 2.234 118 K HA 0.416 4.736 4.320 0.000 0.000 0.282 118 K C 0.249 176.829 176.600 -0.032 0.000 1.039 118 K CA -0.489 55.786 56.287 -0.019 0.000 0.928 118 K CB 0.578 33.073 32.500 -0.008 0.000 1.039 118 K HN 0.342 nan 8.250 nan 0.000 0.470 119 E N 4.619 124.798 120.200 -0.036 0.000 2.313 119 E HA 0.177 4.528 4.350 0.000 0.000 0.276 119 E C -0.705 175.872 176.600 -0.039 0.000 1.031 119 E CA -0.601 55.766 56.400 -0.055 0.000 0.857 119 E CB 0.701 30.366 29.700 -0.057 0.000 1.040 119 E HN 0.396 nan 8.360 nan 0.000 0.408 120 I N 3.468 124.002 120.570 -0.060 0.000 2.545 120 I HA 0.180 4.350 4.170 0.000 0.000 0.292 120 I C -0.308 175.760 176.117 -0.082 0.000 1.040 120 I CA -0.625 60.650 61.300 -0.042 0.000 1.068 120 I CB 1.883 39.884 38.000 0.000 0.000 1.251 120 I HN 0.504 nan 8.210 nan 0.000 0.424 121 T N 4.939 119.454 114.554 -0.064 0.000 2.743 121 T HA 0.446 4.796 4.350 0.000 0.000 0.293 121 T C -0.210 174.459 174.700 -0.052 0.000 0.945 121 T CA -0.167 61.893 62.100 -0.066 0.000 1.030 121 T CB 0.443 69.284 68.868 -0.044 0.000 0.912 121 T HN 0.569 nan 8.240 nan 0.000 0.483 122 C N 2.900 122.169 119.300 -0.053 0.000 2.634 122 C HA 0.601 5.061 4.460 0.000 0.000 0.313 122 C C 0.520 175.545 174.990 0.058 0.000 1.198 122 C CA -1.204 57.825 59.018 0.019 0.000 1.605 122 C CB 1.700 29.454 27.740 0.023 0.000 2.196 122 C HN 0.907 nan 8.230 nan 0.000 0.486 123 R N 1.502 122.102 120.500 0.167 0.000 2.490 123 R HA 0.555 4.895 4.340 0.000 0.000 0.280 123 R C 0.056 176.480 176.300 0.207 0.000 1.077 123 R CA 0.467 56.640 56.100 0.122 0.000 1.065 123 R CB 0.764 31.160 30.300 0.160 0.000 1.003 123 R HN 0.899 nan 8.270 nan 0.000 0.470 124 S N 1.817 117.521 115.700 0.007 0.000 2.880 124 S HA 0.593 5.063 4.470 0.000 0.000 0.308 124 S C -2.015 172.398 174.600 -0.312 0.000 1.195 124 S CA -0.616 57.658 58.200 0.125 0.000 0.866 124 S CB 0.806 64.197 63.200 0.318 0.000 1.254 124 S HN 0.492 nan 8.310 nan 0.000 0.571 125 Y N 0.599 121.084 120.300 0.309 0.000 2.513 125 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 125 Y C -0.808 175.364 175.900 0.453 0.000 1.055 125 Y CA -1.017 57.248 58.100 0.275 0.000 1.020 125 Y CB 1.705 40.192 38.460 0.045 0.000 1.301 125 Y HN 0.683 nan 8.280 nan 0.000 0.453 126 L N -0.553 121.044 121.223 0.623 0.000 2.479 126 L HA 0.748 5.088 4.340 0.000 0.000 0.255 126 L C -1.176 175.916 176.870 0.369 0.000 1.026 126 L CA -1.591 53.591 54.840 0.569 0.000 0.842 126 L CB 1.599 43.881 42.059 0.372 0.000 1.444 126 L HN 0.557 nan 8.230 nan 0.000 0.409 127 M N 0.873 120.516 119.600 0.072 0.000 2.235 127 M HA 0.401 4.881 4.480 0.000 0.000 0.351 127 M C 0.728 177.110 176.300 0.135 0.000 1.178 127 M CA 0.165 55.403 55.300 -0.103 0.000 1.143 127 M CB 1.567 33.944 32.600 -0.371 0.000 1.530 127 M HN 0.935 nan 8.290 nan 0.000 0.461 128 T N -2.533 112.103 114.554 0.136 0.000 3.001 128 T HA 0.174 4.524 4.350 0.000 0.000 0.251 128 T C 0.231 175.012 174.700 0.135 0.000 1.040 128 T CA -0.140 62.050 62.100 0.151 0.000 0.985 128 T CB 0.088 69.020 68.868 0.106 0.000 1.011 128 T HN 0.600 nan 8.240 nan 0.000 0.509 129 N N 1.071 119.863 118.700 0.153 0.000 2.621 129 N HA 0.327 5.067 4.740 0.000 0.000 0.271 129 N C -1.641 173.959 175.510 0.149 0.000 1.181 129 N CA -0.768 52.335 53.050 0.087 0.000 0.805 129 N CB 1.088 39.601 38.487 0.043 0.000 1.351 129 N HN 0.572 nan 8.380 nan 0.000 0.539 130 Y N -0.412 119.868 120.300 -0.033 0.000 2.670 130 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 130 Y C -1.176 174.716 175.900 -0.013 0.000 1.185 130 Y CA -1.068 57.016 58.100 -0.028 0.000 1.053 130 Y CB 1.004 39.443 38.460 -0.035 0.000 1.298 130 Y HN 0.119 nan 8.280 nan 0.000 0.459 131 E N 1.249 121.495 120.200 0.076 0.000 2.145 131 E HA 0.445 4.795 4.350 0.000 0.000 0.270 131 E C -0.993 175.712 176.600 0.174 0.000 0.906 131 E CA -0.998 55.401 56.400 -0.002 0.000 0.761 131 E CB 1.752 31.466 29.700 0.023 0.000 1.116 131 E HN 0.621 nan 8.360 nan 0.000 0.408 132 S N 1.854 117.623 115.700 0.115 0.000 2.552 132 S HA 0.349 4.819 4.470 0.000 0.000 0.289 132 S C -0.328 174.396 174.600 0.206 0.000 1.304 132 S CA -0.154 58.206 58.200 0.267 0.000 1.063 132 S CB 0.529 63.845 63.200 0.193 0.000 0.848 132 S HN 0.577 nan 8.310 nan 0.000 0.499 133 A N 4.718 127.683 122.820 0.242 0.000 2.555 133 A HA 0.684 5.004 4.320 0.000 0.000 0.297 133 A C -3.195 174.500 177.584 0.186 0.000 1.060 133 A CA -1.602 50.540 52.037 0.174 0.000 0.710 133 A CB 1.029 20.112 19.000 0.139 0.000 1.282 133 A HN 0.489 nan 8.150 nan 0.000 0.399 134 P HA 0.319 nan 4.420 nan 0.000 0.269 134 P C -2.592 174.713 177.300 0.008 0.000 1.209 134 P CA -0.856 62.272 63.100 0.047 0.000 0.776 134 P CB -0.089 31.625 31.700 0.025 0.000 0.876 135 P HA 0.030 nan 4.420 nan 0.000 0.274 135 P C -0.148 177.158 177.300 0.011 0.000 1.237 135 P CA -0.101 62.952 63.100 -0.080 0.000 0.793 135 P CB 0.387 31.906 31.700 -0.302 0.000 0.977 136 S N 1.369 117.131 115.700 0.103 0.000 2.584 136 S HA 0.144 4.614 4.470 0.000 0.000 0.270 136 S C -1.680 173.021 174.600 0.168 0.000 1.346 136 S CA -0.713 57.595 58.200 0.180 0.000 1.018 136 S CB -0.445 62.907 63.200 0.254 0.000 0.899 136 S HN 0.275 nan 8.310 nan 0.000 0.542 137 P HA -0.130 nan 4.420 nan 0.000 0.216 137 P C 1.349 178.743 177.300 0.156 0.000 1.150 137 P CA 1.334 64.508 63.100 0.124 0.000 0.843 137 P CB -0.025 31.744 31.700 0.115 0.000 0.787 138 Q N -2.053 117.902 119.800 0.258 0.000 2.084 138 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 138 Q C 2.134 178.331 176.000 0.328 0.000 0.978 138 Q CA 1.479 57.472 55.803 0.318 0.000 0.844 138 Q CB -1.275 27.716 28.738 0.421 0.000 0.898 138 Q HN 0.302 nan 8.270 nan 0.000 0.426 139 Y N 1.376 121.756 120.300 0.132 0.000 2.163 139 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 139 Y C 2.188 177.968 175.900 -0.200 0.000 1.136 139 Y CA 1.695 59.636 58.100 -0.266 0.000 1.147 139 Y CB -0.084 38.149 38.460 -0.379 0.000 0.987 139 Y HN -0.003 nan 8.280 nan 0.000 0.509 140 K N 0.577 120.926 120.400 -0.084 0.000 2.032 140 K HA -0.300 4.020 4.320 0.000 0.000 0.209 140 K C 2.329 178.858 176.600 -0.119 0.000 1.048 140 K CA 2.103 58.292 56.287 -0.163 0.000 0.927 140 K CB -0.291 32.138 32.500 -0.119 0.000 0.712 140 K HN 0.290 nan 8.250 nan 0.000 0.441 141 K N 0.431 120.809 120.400 -0.036 0.000 2.032 141 K HA -0.144 4.176 4.320 0.000 0.000 0.209 141 K C 2.077 178.662 176.600 -0.026 0.000 1.048 141 K CA 1.543 57.825 56.287 -0.008 0.000 0.927 141 K CB -0.050 32.479 32.500 0.047 0.000 0.712 141 K HN 0.121 nan 8.250 nan 0.000 0.441 142 I N 1.417 121.965 120.570 -0.036 0.000 2.208 142 I HA -0.280 3.890 4.170 0.000 0.000 0.245 142 I C 2.335 178.380 176.117 -0.119 0.000 1.097 142 I CA 1.442 62.715 61.300 -0.046 0.000 1.363 142 I CB -0.822 37.171 38.000 -0.011 0.000 1.051 142 I HN 0.284 nan 8.210 nan 0.000 0.413 143 I N 0.302 120.728 120.570 -0.240 0.000 2.163 143 I HA -0.353 3.817 4.170 0.000 0.000 0.243 143 I C 2.779 178.851 176.117 -0.075 0.000 1.085 143 I CA 1.313 62.498 61.300 -0.191 0.000 1.347 143 I CB -0.345 37.503 38.000 -0.254 0.000 1.044 143 I HN 0.260 nan 8.210 nan 0.000 0.408 144 C N 0.207 119.465 119.300 -0.070 0.000 2.425 144 C HA -0.165 4.295 4.460 0.000 0.000 0.277 144 C C 2.897 177.876 174.990 -0.019 0.000 1.280 144 C CA 0.801 59.797 59.018 -0.037 0.000 1.744 144 C CB -0.787 26.928 27.740 -0.041 0.000 1.989 144 C HN 0.474 nan 8.230 nan 0.000 0.491 145 M N 0.807 120.397 119.600 -0.016 0.000 2.086 145 M HA -0.071 4.409 4.480 0.000 0.000 0.261 145 M C 2.413 178.717 176.300 0.006 0.000 1.067 145 M CA 2.145 57.444 55.300 -0.001 0.000 1.116 145 M CB -0.812 31.795 32.600 0.011 0.000 1.348 145 M HN 0.588 nan 8.290 nan 0.000 0.407 146 G N -0.293 108.513 108.800 0.010 0.000 2.402 146 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 146 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 146 G C 1.608 176.528 174.900 0.032 0.000 1.162 146 G CA 0.917 46.038 45.100 0.036 0.000 0.777 146 G HN 0.541 nan 8.290 nan 0.000 0.539 147 A N 0.648 123.486 122.820 0.030 0.000 1.902 147 A HA -0.009 4.311 4.320 0.000 0.000 0.217 147 A C 2.201 179.792 177.584 0.011 0.000 1.181 147 A CA 2.140 54.206 52.037 0.047 0.000 0.623 147 A CB -0.377 18.671 19.000 0.080 0.000 0.818 147 A HN 0.416 nan 8.150 nan 0.000 0.443 148 K N -0.248 120.149 120.400 -0.005 0.000 2.031 148 K HA -0.166 4.154 4.320 0.000 0.000 0.205 148 K C 2.111 178.687 176.600 -0.040 0.000 1.049 148 K CA 1.465 57.737 56.287 -0.024 0.000 0.939 148 K CB -0.222 32.265 32.500 -0.022 0.000 0.717 148 K HN 0.587 nan 8.250 nan 0.000 0.438 149 E N 0.253 120.434 120.200 -0.033 0.000 2.085 149 E HA -0.204 4.146 4.350 0.000 0.000 0.194 149 E C 0.898 177.433 176.600 -0.108 0.000 0.994 149 E CA 1.241 57.610 56.400 -0.052 0.000 0.801 149 E CB 0.063 29.750 29.700 -0.020 0.000 0.743 149 E HN 0.295 nan 8.360 nan 0.000 0.453 150 N N -0.489 118.154 118.700 -0.095 0.000 2.268 150 N HA 0.073 4.813 4.740 0.000 0.000 0.204 150 N C 0.219 175.656 175.510 -0.122 0.000 1.124 150 N CA 0.842 53.789 53.050 -0.171 0.000 0.838 150 N CB 1.155 39.595 38.487 -0.077 0.000 0.994 150 N HN 0.319 nan 8.380 nan 0.000 0.489 151 G N 1.045 109.788 108.800 -0.096 0.000 2.225 151 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 151 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 151 G C -0.166 174.686 174.900 -0.080 0.000 1.060 151 G CA -0.251 44.796 45.100 -0.088 0.000 0.833 151 G HN 0.153 nan 8.290 nan 0.000 0.498 152 L N 0.423 121.608 121.223 -0.063 0.000 2.467 152 L HA 0.401 4.741 4.340 0.000 0.000 0.270 152 L C -1.344 175.381 176.870 -0.241 0.000 1.205 152 L CA -1.390 53.373 54.840 -0.128 0.000 0.828 152 L CB -0.037 42.026 42.059 0.008 0.000 1.101 152 L HN -0.020 nan 8.230 nan 0.000 0.479 153 P HA 0.007 nan 4.420 nan 0.000 0.265 153 P C 0.725 177.897 177.300 -0.215 0.000 1.187 153 P CA 0.119 62.951 63.100 -0.447 0.000 0.766 153 P CB 0.394 31.621 31.700 -0.789 0.000 0.820 154 L N 1.794 122.929 121.223 -0.146 0.000 2.131 154 L HA -0.191 4.149 4.340 0.000 0.000 0.210 154 L C 2.057 178.892 176.870 -0.059 0.000 1.092 154 L CA 1.468 56.258 54.840 -0.083 0.000 0.759 154 L CB -0.642 41.376 42.059 -0.068 0.000 0.903 154 L HN 0.365 nan 8.230 nan 0.000 0.435 155 E N -0.696 119.469 120.200 -0.059 0.000 2.150 155 E HA -0.219 4.131 4.350 0.000 0.000 0.193 155 E C 1.950 178.557 176.600 0.013 0.000 0.985 155 E CA 1.114 57.503 56.400 -0.019 0.000 0.814 155 E CB -0.365 29.335 29.700 -0.000 0.000 0.752 155 E HN 0.498 nan 8.360 nan 0.000 0.466 156 Y N 1.830 122.054 120.300 -0.127 0.000 2.242 156 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 156 Y C 2.208 178.087 175.900 -0.034 0.000 1.137 156 Y CA 1.655 59.717 58.100 -0.065 0.000 1.181 156 Y CB 0.033 38.408 38.460 -0.141 0.000 0.989 156 Y HN 0.049 nan 8.280 nan 0.000 0.527 157 Q N -0.161 119.634 119.800 -0.008 0.000 2.135 157 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 157 Q C 1.981 177.923 176.000 -0.098 0.000 0.981 157 Q CA 1.602 57.372 55.803 -0.056 0.000 0.856 157 Q CB -0.131 28.590 28.738 -0.028 0.000 0.902 157 Q HN 0.491 nan 8.270 nan 0.000 0.425 158 E N 1.000 121.152 120.200 -0.080 0.000 2.077 158 E HA -0.148 4.202 4.350 0.000 0.000 0.193 158 E C 1.808 178.351 176.600 -0.096 0.000 0.989 158 E CA 1.011 57.369 56.400 -0.070 0.000 0.800 158 E CB -0.051 29.623 29.700 -0.044 0.000 0.746 158 E HN 0.337 nan 8.360 nan 0.000 0.452 159 K N 0.467 120.778 120.400 -0.147 0.000 2.032 159 K HA -0.089 4.231 4.320 0.000 0.000 0.209 159 K C 2.408 178.891 176.600 -0.195 0.000 1.048 159 K CA 0.942 57.123 56.287 -0.176 0.000 0.927 159 K CB -0.255 32.092 32.500 -0.255 0.000 0.712 159 K HN 0.093 nan 8.250 nan 0.000 0.441 160 L N 1.077 122.132 121.223 -0.280 0.000 2.046 160 L HA -0.209 4.131 4.340 0.000 0.000 0.208 160 L C 2.199 179.010 176.870 -0.099 0.000 1.077 160 L CA 1.430 56.167 54.840 -0.172 0.000 0.747 160 L CB -0.354 41.612 42.059 -0.154 0.000 0.896 160 L HN 0.125 nan 8.230 nan 0.000 0.432 161 K N 0.069 120.415 120.400 -0.090 0.000 2.283 161 K HA -0.067 4.253 4.320 0.000 0.000 0.202 161 K C 1.972 178.541 176.600 -0.053 0.000 1.048 161 K CA 1.049 57.298 56.287 -0.062 0.000 0.948 161 K CB -0.161 32.309 32.500 -0.051 0.000 0.742 161 K HN 0.277 nan 8.250 nan 0.000 0.458 162 A N 1.081 123.868 122.820 -0.054 0.000 2.206 162 A HA 0.065 4.385 4.320 0.000 0.000 0.211 162 A C 0.788 178.353 177.584 -0.031 0.000 1.158 162 A CA 0.051 52.067 52.037 -0.036 0.000 0.761 162 A CB -0.348 18.634 19.000 -0.029 0.000 0.801 162 A HN 0.125 nan 8.150 nan 0.000 0.473 163 I N 1.556 122.098 120.570 -0.047 0.000 2.618 163 I HA 0.002 4.172 4.170 0.000 0.000 0.284 163 I C -0.030 176.047 176.117 -0.066 0.000 1.146 163 I CA 0.030 61.295 61.300 -0.058 0.000 1.425 163 I CB 0.581 38.508 38.000 -0.122 0.000 1.383 163 I HN 0.216 nan 8.210 nan 0.000 0.562 164 E N 8.571 128.744 120.200 -0.045 0.000 2.152 164 E HA 0.265 4.615 4.350 0.000 0.000 0.285 164 E C -2.105 174.464 176.600 -0.052 0.000 1.043 164 E CA -1.557 54.824 56.400 -0.032 0.000 0.839 164 E CB 0.820 30.518 29.700 -0.003 0.000 1.069 164 E HN 0.344 nan 8.360 nan 0.000 0.399 165 P HA 0.060 nan 4.420 nan 0.000 0.279 165 P C -0.200 177.106 177.300 0.009 0.000 1.276 165 P CA -0.545 62.532 63.100 -0.038 0.000 0.801 165 P CB 0.684 32.376 31.700 -0.013 0.000 1.127 166 N N 0.061 118.784 118.700 0.039 0.000 2.328 166 N HA -0.002 4.738 4.740 0.000 0.000 0.277 166 N C 0.218 175.780 175.510 0.087 0.000 1.286 166 N CA -0.133 52.959 53.050 0.071 0.000 0.949 166 N CB -0.598 37.946 38.487 0.096 0.000 1.136 166 N HN 0.363 nan 8.380 nan 0.000 0.550 167 D N -2.738 117.720 120.400 0.097 0.000 2.491 167 D HA -0.009 4.631 4.640 0.000 0.000 0.228 167 D C -0.665 175.692 176.300 0.094 0.000 1.183 167 D CA -0.546 53.499 54.000 0.076 0.000 0.827 167 D CB -1.168 39.659 40.800 0.044 0.000 0.989 167 D HN 0.509 nan 8.370 nan 0.000 0.494 168 Y N 2.170 122.492 120.300 0.037 0.000 2.650 168 Y HA 0.231 4.781 4.550 0.000 0.000 0.342 168 Y C 1.007 176.922 175.900 0.025 0.000 1.110 168 Y CA 0.448 58.568 58.100 0.033 0.000 1.438 168 Y CB 0.748 39.251 38.460 0.072 0.000 1.181 168 Y HN 0.061 nan 8.280 nan 0.000 0.526 169 T N 1.695 115.925 114.554 -0.541 0.000 3.231 169 T HA 0.394 4.744 4.350 0.000 0.000 0.292 169 T C 0.754 175.114 174.700 -0.567 0.000 1.001 169 T CA -0.013 61.851 62.100 -0.393 0.000 0.920 169 T CB -0.342 68.413 68.868 -0.189 0.000 1.140 169 T HN 0.713 nan 8.240 nan 0.000 0.525 170 G N 1.099 109.159 108.800 -1.234 0.000 2.553 170 G HA2 0.402 4.362 3.960 0.000 0.000 0.278 170 G HA3 0.402 4.362 3.960 0.000 0.000 0.278 170 G C -0.264 174.430 174.900 -0.343 0.000 1.349 170 G CA -0.883 43.734 45.100 -0.806 0.000 1.037 170 G HN 0.312 nan 8.290 nan 0.000 0.508 171 K N -0.394 119.949 120.400 -0.096 0.000 2.489 171 K HA 0.195 4.516 4.320 0.000 0.000 0.278 171 K C 0.427 177.143 176.600 0.193 0.000 1.000 171 K CA 0.144 56.456 56.287 0.043 0.000 1.012 171 K CB 1.031 33.550 32.500 0.032 0.000 0.903 171 K HN 0.377 nan 8.250 nan 0.000 0.485 172 V N -0.903 119.114 119.914 0.173 0.000 3.158 172 V HA 0.442 4.562 4.120 0.000 0.000 0.315 172 V C 0.165 176.298 176.094 0.065 0.000 1.148 172 V CA -1.081 61.322 62.300 0.172 0.000 1.042 172 V CB 1.523 33.459 31.823 0.189 0.000 1.101 172 V HN 0.848 nan 8.190 nan 0.000 0.448 173 S N -0.278 115.417 115.700 -0.007 0.000 2.558 173 S HA 0.005 4.476 4.470 0.000 0.000 0.291 173 S C 0.993 175.582 174.600 -0.019 0.000 1.306 173 S CA 0.919 59.095 58.200 -0.040 0.000 1.056 173 S CB 0.243 63.375 63.200 -0.113 0.000 0.836 173 S HN 1.087 nan 8.310 nan 0.000 0.504 174 E N 1.913 122.107 120.200 -0.011 0.000 2.097 174 E HA -0.297 4.053 4.350 0.000 0.000 0.196 174 E C 1.996 178.595 176.600 -0.001 0.000 1.000 174 E CA 1.886 58.286 56.400 -0.001 0.000 0.804 174 E CB -0.235 29.463 29.700 -0.002 0.000 0.740 174 E HN 0.976 nan 8.360 nan 0.000 0.454 175 E N 0.393 120.583 120.200 -0.016 0.000 2.077 175 E HA -0.219 4.131 4.350 0.000 0.000 0.193 175 E C 2.275 178.879 176.600 0.007 0.000 0.989 175 E CA 1.385 57.780 56.400 -0.009 0.000 0.800 175 E CB -0.556 29.129 29.700 -0.025 0.000 0.746 175 E HN 0.384 nan 8.360 nan 0.000 0.452 176 I N 1.460 122.022 120.570 -0.013 0.000 2.179 176 I HA -0.217 3.953 4.170 0.000 0.000 0.242 176 I C 2.663 178.826 176.117 0.076 0.000 1.088 176 I CA 1.262 62.582 61.300 0.034 0.000 1.357 176 I CB -0.262 37.717 38.000 -0.035 0.000 1.051 176 I HN 0.054 nan 8.210 nan 0.000 0.409 177 E N 0.723 120.956 120.200 0.056 0.000 2.110 177 E HA -0.221 4.129 4.350 0.000 0.000 0.193 177 E C 1.715 178.346 176.600 0.052 0.000 0.988 177 E CA 1.261 57.698 56.400 0.062 0.000 0.804 177 E CB -0.266 29.463 29.700 0.048 0.000 0.745 177 E HN 0.473 nan 8.360 nan 0.000 0.458 178 D N 0.298 120.722 120.400 0.041 0.000 2.103 178 D HA -0.061 4.579 4.640 0.000 0.000 0.199 178 D C 2.178 178.504 176.300 0.043 0.000 0.978 178 D CA 0.487 54.508 54.000 0.036 0.000 0.829 178 D CB -0.298 40.518 40.800 0.027 0.000 0.981 178 D HN 0.173 nan 8.370 nan 0.000 0.464 179 I N 0.865 121.468 120.570 0.054 0.000 2.113 179 I HA -0.292 3.878 4.170 0.000 0.000 0.242 179 I C 2.435 178.591 176.117 0.065 0.000 1.064 179 I CA 1.018 62.356 61.300 0.063 0.000 1.320 179 I CB -0.255 37.795 38.000 0.084 0.000 1.028 179 I HN -0.025 nan 8.210 nan 0.000 0.406 180 I N 0.392 121.009 120.570 0.080 0.000 2.264 180 I HA -0.318 3.853 4.170 0.000 0.000 0.248 180 I C 2.515 178.664 176.117 0.053 0.000 1.111 180 I CA 1.433 62.778 61.300 0.076 0.000 1.382 180 I CB -0.324 37.735 38.000 0.099 0.000 1.060 180 I HN 0.174 nan 8.210 nan 0.000 0.418 181 K N 0.994 121.422 120.400 0.046 0.000 2.089 181 K HA -0.213 4.107 4.320 0.000 0.000 0.210 181 K C 1.200 177.816 176.600 0.027 0.000 1.048 181 K CA 1.313 57.620 56.287 0.034 0.000 0.926 181 K CB -0.169 32.349 32.500 0.029 0.000 0.714 181 K HN 0.276 nan 8.250 nan 0.000 0.448 182 K N 0.000 120.416 120.400 0.027 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.300 56.287 0.021 0.000 0.838 182 K CB 0.000 32.512 32.500 0.020 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543