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 3e10_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIINNRRSIR NYKGKKVEKE KIEKLLRAAX QAPSAGNQQP WEFIVLEDRE DATA SEQUENCE NIDKLSNFSK YANSLKTAPL AIVLLADEEK XKISEXWEQD XAAAAENILL DATA SEQUENCE EAAYLDLGAV WLGAQPIEER VKNLKEXFNL KSNIKPFCVI SVGYPENSEN DATA SEQUENCE KFIDRFDAKR IHIEKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.289 176.300 -0.018 0.000 2.045 2 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 2 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 3 I N 0.436 121.019 120.570 0.023 0.000 2.315 3 I HA -0.018 4.152 4.170 -0.000 0.000 0.248 3 I C 2.660 178.802 176.117 0.042 0.000 1.117 3 I CA 0.959 62.291 61.300 0.053 0.000 1.404 3 I CB -0.724 37.328 38.000 0.088 0.000 1.071 3 I HN 0.438 nan 8.210 nan 0.000 0.419 4 I N 1.028 121.610 120.570 0.019 0.000 2.226 4 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 4 I C 2.159 178.306 176.117 0.049 0.000 1.100 4 I CA 1.240 62.560 61.300 0.033 0.000 1.374 4 I CB -0.436 37.575 38.000 0.018 0.000 1.057 4 I HN 0.258 nan 8.210 nan 0.000 0.413 5 N N 0.869 119.563 118.700 -0.010 0.000 2.270 5 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 5 N C 1.426 177.034 175.510 0.164 0.000 1.016 5 N CA 1.099 54.151 53.050 0.004 0.000 0.870 5 N CB -0.346 37.879 38.487 -0.436 0.000 0.979 5 N HN 0.341 nan 8.380 nan 0.000 0.431 6 N N 0.309 119.065 118.700 0.093 0.000 2.392 6 N HA -0.028 4.712 4.740 -0.000 0.000 0.177 6 N C 0.350 175.930 175.510 0.117 0.000 1.066 6 N CA 0.023 53.148 53.050 0.125 0.000 0.895 6 N CB 0.228 38.763 38.487 0.081 0.000 0.988 6 N HN 0.196 nan 8.380 nan 0.000 0.457 7 R N 2.188 122.752 120.500 0.107 0.000 2.502 7 R HA 0.012 4.351 4.340 -0.000 0.000 0.292 7 R C -0.477 175.889 176.300 0.109 0.000 0.998 7 R CA 0.453 56.616 56.100 0.104 0.000 1.056 7 R CB 0.276 30.637 30.300 0.103 0.000 0.939 7 R HN -0.035 nan 8.270 nan 0.000 0.411 8 R N 2.177 122.737 120.500 0.100 0.000 2.854 8 R HA 0.240 4.580 4.340 -0.000 0.000 0.271 8 R C -0.666 175.692 176.300 0.097 0.000 0.994 8 R CA -0.948 55.207 56.100 0.090 0.000 0.945 8 R CB 2.141 32.485 30.300 0.074 0.000 1.194 8 R HN 0.561 nan 8.270 nan 0.000 0.476 9 S N 1.855 117.608 115.700 0.088 0.000 2.430 9 S HA 0.304 4.774 4.470 -0.000 0.000 0.282 9 S C 0.373 175.018 174.600 0.076 0.000 1.186 9 S CA -0.198 58.062 58.200 0.100 0.000 1.060 9 S CB -0.154 63.096 63.200 0.084 0.000 0.966 9 S HN 0.270 nan 8.310 nan 0.000 0.501 10 I N 4.094 124.722 120.570 0.097 0.000 2.362 10 I HA 0.383 4.552 4.170 -0.000 0.000 0.289 10 I C 0.929 177.025 176.117 -0.034 0.000 0.994 10 I CA -0.378 60.942 61.300 0.033 0.000 1.158 10 I CB 1.484 39.529 38.000 0.075 0.000 1.315 10 I HN 0.554 nan 8.210 nan 0.000 0.451 11 R N 4.024 124.407 120.500 -0.194 0.000 2.508 11 R HA 0.322 4.661 4.340 -0.000 0.000 0.300 11 R C -0.541 175.480 176.300 -0.465 0.000 0.970 11 R CA -0.139 55.835 56.100 -0.209 0.000 1.102 11 R CB 0.339 30.611 30.300 -0.047 0.000 1.246 11 R HN 0.575 nan 8.270 nan 0.000 0.539 12 N N 0.292 118.502 118.700 -0.816 0.000 2.369 12 N HA 0.258 4.998 4.740 -0.000 0.000 0.287 12 N C -1.653 173.388 175.510 -0.782 0.000 1.067 12 N CA -0.406 52.266 53.050 -0.631 0.000 0.888 12 N CB 2.071 40.407 38.487 -0.251 0.000 1.616 12 N HN -0.101 nan 8.380 nan 0.000 0.482 13 Y N 0.090 120.423 120.300 0.054 0.000 2.545 13 Y HA 0.406 4.956 4.550 -0.000 0.000 0.348 13 Y C 0.612 176.555 175.900 0.071 0.000 1.002 13 Y CA -0.905 57.234 58.100 0.066 0.000 1.039 13 Y CB 1.554 40.052 38.460 0.062 0.000 1.271 13 Y HN 0.103 nan 8.280 nan 0.000 0.467 14 K N 0.057 120.611 120.400 0.257 0.000 2.149 14 K HA 0.248 4.568 4.320 -0.000 0.000 0.245 14 K C 1.088 177.794 176.600 0.177 0.000 1.024 14 K CA 0.317 56.711 56.287 0.179 0.000 0.899 14 K CB 0.384 32.977 32.500 0.154 0.000 1.038 14 K HN 1.016 nan 8.250 nan 0.000 0.496 15 G N 0.626 109.496 108.800 0.118 0.000 2.572 15 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 15 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 15 G C 0.408 175.365 174.900 0.096 0.000 1.133 15 G CA 0.109 45.268 45.100 0.097 0.000 0.791 15 G HN 0.478 nan 8.290 nan 0.000 0.538 16 K N 1.283 121.747 120.400 0.107 0.000 2.484 16 K HA 0.046 4.366 4.320 -0.000 0.000 0.280 16 K C 0.058 176.753 176.600 0.158 0.000 1.013 16 K CA -0.205 56.139 56.287 0.096 0.000 1.029 16 K CB 0.397 32.912 32.500 0.024 0.000 0.902 16 K HN -0.109 nan 8.250 nan 0.000 0.481 17 K N 2.245 122.710 120.400 0.108 0.000 2.355 17 K HA 0.087 4.406 4.320 -0.000 0.000 0.270 17 K C -0.360 176.336 176.600 0.160 0.000 1.003 17 K CA -0.319 56.027 56.287 0.099 0.000 0.957 17 K CB 0.860 33.394 32.500 0.057 0.000 0.939 17 K HN 0.314 nan 8.250 nan 0.000 0.482 18 V N 3.162 123.128 119.914 0.088 0.000 2.488 18 V HA 0.008 4.128 4.120 -0.000 0.000 0.277 18 V C 0.392 176.519 176.094 0.056 0.000 1.046 18 V CA -0.442 61.895 62.300 0.062 0.000 0.986 18 V CB 0.447 32.227 31.823 -0.071 0.000 0.989 18 V HN 0.578 nan 8.190 nan 0.000 0.475 19 E N 4.353 124.606 120.200 0.089 0.000 2.442 19 E HA 0.040 4.389 4.350 -0.000 0.000 0.262 19 E C 1.055 177.664 176.600 0.017 0.000 1.004 19 E CA -0.124 56.308 56.400 0.053 0.000 0.928 19 E CB 0.391 30.128 29.700 0.062 0.000 0.937 19 E HN 0.378 nan 8.360 nan 0.000 0.446 20 K N 1.890 122.295 120.400 0.009 0.000 2.074 20 K HA -0.215 4.104 4.320 -0.000 0.000 0.209 20 K C 1.942 178.535 176.600 -0.013 0.000 1.048 20 K CA 1.768 58.052 56.287 -0.006 0.000 0.926 20 K CB -0.491 32.007 32.500 -0.003 0.000 0.713 20 K HN 0.644 nan 8.250 nan 0.000 0.444 21 E N 1.087 121.284 120.200 -0.004 0.000 2.153 21 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 21 E C 1.849 178.441 176.600 -0.014 0.000 0.988 21 E CA 1.078 57.473 56.400 -0.007 0.000 0.811 21 E CB -0.450 29.252 29.700 0.002 0.000 0.746 21 E HN 0.472 nan 8.360 nan 0.000 0.466 22 K N 0.059 120.452 120.400 -0.011 0.000 2.103 22 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 22 K C 2.435 179.002 176.600 -0.055 0.000 1.052 22 K CA 1.380 57.652 56.287 -0.025 0.000 0.945 22 K CB -0.399 32.086 32.500 -0.025 0.000 0.722 22 K HN 0.322 nan 8.250 nan 0.000 0.443 23 I N 1.269 121.805 120.570 -0.058 0.000 2.163 23 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 23 I C 2.602 178.659 176.117 -0.101 0.000 1.085 23 I CA 1.450 62.701 61.300 -0.082 0.000 1.347 23 I CB -0.319 37.641 38.000 -0.066 0.000 1.044 23 I HN 0.284 nan 8.210 nan 0.000 0.408 24 E N 1.511 121.664 120.200 -0.079 0.000 2.077 24 E HA -0.255 4.094 4.350 -0.000 0.000 0.193 24 E C 2.172 178.709 176.600 -0.105 0.000 0.989 24 E CA 1.377 57.723 56.400 -0.090 0.000 0.800 24 E CB 0.089 29.754 29.700 -0.058 0.000 0.746 24 E HN 0.379 nan 8.360 nan 0.000 0.452 25 K N 0.146 120.500 120.400 -0.076 0.000 2.097 25 K HA -0.132 4.187 4.320 -0.000 0.000 0.206 25 K C 2.258 178.792 176.600 -0.111 0.000 1.049 25 K CA 1.154 57.399 56.287 -0.070 0.000 0.933 25 K CB -0.113 32.379 32.500 -0.014 0.000 0.717 25 K HN 0.215 nan 8.250 nan 0.000 0.442 26 L N 0.733 121.880 121.223 -0.127 0.000 2.046 26 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 26 L C 2.280 178.981 176.870 -0.282 0.000 1.077 26 L CA 1.177 55.914 54.840 -0.172 0.000 0.747 26 L CB -0.425 41.537 42.059 -0.162 0.000 0.896 26 L HN 0.177 nan 8.230 nan 0.000 0.432 27 L N -0.955 120.069 121.223 -0.331 0.000 2.109 27 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 27 L C 2.806 179.414 176.870 -0.436 0.000 1.086 27 L CA 0.970 55.495 54.840 -0.525 0.000 0.760 27 L CB -0.418 41.361 42.059 -0.466 0.000 0.910 27 L HN 0.152 nan 8.230 nan 0.000 0.437 28 R N 0.023 120.364 120.500 -0.265 0.000 2.091 28 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 28 R C 2.447 178.617 176.300 -0.215 0.000 1.136 28 R CA 1.422 57.403 56.100 -0.197 0.000 0.959 28 R CB -0.528 29.698 30.300 -0.124 0.000 0.856 28 R HN 0.358 nan 8.270 nan 0.000 0.437 29 A N 1.596 124.287 122.820 -0.216 0.000 1.902 29 A HA 0.002 4.321 4.320 -0.000 0.000 0.217 29 A C 1.476 178.896 177.584 -0.273 0.000 1.181 29 A CA 1.218 53.133 52.037 -0.202 0.000 0.623 29 A CB -0.630 18.272 19.000 -0.164 0.000 0.818 29 A HN 0.421 nan 8.150 nan 0.000 0.443 33 A N 3.247 125.997 122.820 -0.117 0.000 2.425 33 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 33 A C -1.805 175.907 177.584 0.213 0.000 1.077 33 A CA -0.448 51.586 52.037 -0.005 0.000 0.781 33 A CB -0.370 18.555 19.000 -0.125 0.000 1.020 33 A HN -0.056 nan 8.150 nan 0.000 0.494 34 P HA 0.310 nan 4.420 nan 0.000 0.272 34 P C -0.532 176.901 177.300 0.221 0.000 1.240 34 P CA -0.010 63.186 63.100 0.161 0.000 0.791 34 P CB 0.979 32.735 31.700 0.094 0.000 0.978 35 S N -1.126 114.653 115.700 0.132 0.000 2.535 35 S HA 0.622 5.092 4.470 -0.000 0.000 0.272 35 S C -0.630 173.975 174.600 0.008 0.000 1.149 35 S CA -0.970 57.265 58.200 0.059 0.000 0.888 35 S CB 1.061 64.212 63.200 -0.083 0.000 1.110 35 S HN 0.623 nan 8.310 nan 0.000 0.463 36 A N 1.338 124.159 122.820 0.001 0.000 2.546 36 A HA 0.536 4.856 4.320 -0.000 0.000 0.243 36 A C 1.616 179.185 177.584 -0.024 0.000 1.063 36 A CA 0.473 52.509 52.037 -0.002 0.000 0.757 36 A CB -1.368 17.636 19.000 0.007 0.000 0.991 36 A HN 2.666 nan 8.150 nan 0.000 0.503 37 G N 2.140 110.930 108.800 -0.016 0.000 2.166 37 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 37 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 37 G C 0.571 175.447 174.900 -0.040 0.000 0.986 37 G CA 1.124 46.208 45.100 -0.026 0.000 0.683 37 G HN 2.231 nan 8.290 nan 0.000 0.527 38 N N -0.647 118.031 118.700 -0.038 0.000 2.708 38 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 38 N C 1.663 177.102 175.510 -0.117 0.000 1.097 38 N CA 2.161 55.180 53.050 -0.051 0.000 0.710 38 N CB -1.049 37.424 38.487 -0.024 0.000 1.032 38 N HN 1.024 nan 8.380 nan 0.000 0.551 39 Q N -0.577 119.129 119.800 -0.158 0.000 2.369 39 Q HA -0.106 4.233 4.340 -0.000 0.000 0.206 39 Q C -0.138 175.629 176.000 -0.387 0.000 0.963 39 Q CA 1.041 56.716 55.803 -0.213 0.000 0.894 39 Q CB -0.151 28.487 28.738 -0.168 0.000 0.965 39 Q HN 0.605 nan 8.270 nan 0.000 0.475 40 Q N 1.597 121.028 119.800 -0.614 0.000 2.439 40 Q HA -0.142 4.198 4.340 -0.000 0.000 0.361 40 Q C -1.894 173.330 176.000 -1.294 0.000 1.408 40 Q CA 0.287 55.313 55.803 -1.295 0.000 1.052 40 Q CB -0.754 27.575 28.738 -0.682 0.000 1.233 40 Q HN 0.530 nan 8.270 nan 0.000 0.347 41 P HA -0.044 nan 4.420 nan 0.000 0.257 41 P C -0.524 176.523 177.300 -0.423 0.000 1.281 41 P CA 0.270 63.040 63.100 -0.550 0.000 0.826 41 P CB -0.104 31.402 31.700 -0.323 0.000 1.237 42 W N 0.804 121.991 121.300 -0.189 0.000 2.313 42 W HA 0.659 5.318 4.660 -0.000 0.000 0.328 42 W C 0.022 176.248 176.519 -0.489 0.000 1.197 42 W CA -0.717 56.391 57.345 -0.395 0.000 1.235 42 W CB 0.233 29.419 29.460 -0.456 0.000 1.158 42 W HN -0.231 nan 8.180 nan 0.000 0.578 43 E N 1.524 121.460 120.200 -0.439 0.000 2.340 43 E HA 0.505 4.854 4.350 -0.000 0.000 0.273 43 E C -1.730 174.447 176.600 -0.704 0.000 0.891 43 E CA -1.117 55.041 56.400 -0.403 0.000 0.757 43 E CB 2.450 32.027 29.700 -0.206 0.000 1.231 43 E HN 0.406 nan 8.360 nan 0.000 0.439 44 F N 0.992 120.926 119.950 -0.028 0.000 2.547 44 F HA 0.507 5.034 4.527 -0.001 0.000 0.316 44 F C 0.155 175.885 175.800 -0.118 0.000 1.121 44 F CA -0.768 57.186 58.000 -0.077 0.000 0.911 44 F CB 1.397 40.350 39.000 -0.078 0.000 1.179 44 F HN 0.185 nan 8.300 nan 0.000 0.443 45 I N 3.812 124.360 120.570 -0.037 0.000 2.339 45 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 45 I C -0.860 175.225 176.117 -0.054 0.000 0.994 45 I CA -0.966 60.261 61.300 -0.123 0.000 1.191 45 I CB 1.543 39.303 38.000 -0.401 0.000 1.343 45 I HN 0.234 nan 8.210 nan 0.000 0.458 46 V N 7.656 127.561 119.914 -0.015 0.000 2.370 46 V HA 0.406 4.526 4.120 -0.000 0.000 0.283 46 V C -0.212 175.888 176.094 0.011 0.000 1.023 46 V CA -0.507 61.789 62.300 -0.007 0.000 0.857 46 V CB 1.509 33.322 31.823 -0.016 0.000 0.985 46 V HN 0.403 nan 8.190 nan 0.000 0.443 47 L N 4.608 125.845 121.223 0.022 0.000 2.341 47 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 47 L C 0.773 177.659 176.870 0.026 0.000 1.005 47 L CA 0.267 55.136 54.840 0.049 0.000 0.818 47 L CB 1.753 43.868 42.059 0.093 0.000 1.259 47 L HN 0.610 nan 8.230 nan 0.000 0.418 48 E N 0.072 120.288 120.200 0.027 0.000 2.601 48 E HA 0.047 4.397 4.350 -0.000 0.000 0.219 48 E C -0.589 176.027 176.600 0.028 0.000 0.964 48 E CA -0.077 56.334 56.400 0.019 0.000 1.050 48 E CB 0.857 30.564 29.700 0.012 0.000 1.068 48 E HN 0.661 nan 8.360 nan 0.000 0.496 49 D N 1.136 121.559 120.400 0.037 0.000 2.358 49 D HA 0.019 4.659 4.640 -0.000 0.000 0.258 49 D C 1.272 177.596 176.300 0.039 0.000 1.223 49 D CA 0.027 54.048 54.000 0.037 0.000 0.886 49 D CB 0.660 41.483 40.800 0.040 0.000 1.120 49 D HN -0.202 nan 8.370 nan 0.000 0.482 50 R N 2.186 122.707 120.500 0.035 0.000 2.092 50 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 50 R C 1.884 178.207 176.300 0.039 0.000 1.119 50 R CA 0.675 56.798 56.100 0.039 0.000 0.970 50 R CB -0.583 29.739 30.300 0.037 0.000 0.864 50 R HN 0.595 nan 8.270 nan 0.000 0.440 51 E N 1.186 121.405 120.200 0.031 0.000 2.077 51 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 51 E C 1.489 178.104 176.600 0.026 0.000 0.989 51 E CA 1.313 57.728 56.400 0.026 0.000 0.800 51 E CB -0.185 29.526 29.700 0.019 0.000 0.746 51 E HN 0.427 nan 8.360 nan 0.000 0.452 52 N N 0.197 118.914 118.700 0.030 0.000 2.188 52 N HA 0.036 4.776 4.740 -0.000 0.000 0.184 52 N C 1.968 177.509 175.510 0.052 0.000 1.018 52 N CA 1.497 54.564 53.050 0.029 0.000 0.858 52 N CB -0.387 38.126 38.487 0.044 0.000 0.989 52 N HN 0.428 nan 8.380 nan 0.000 0.426 53 I N 1.024 121.634 120.570 0.066 0.000 2.226 53 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 53 I C 1.563 177.733 176.117 0.087 0.000 1.100 53 I CA 1.125 62.476 61.300 0.084 0.000 1.374 53 I CB -0.205 37.838 38.000 0.071 0.000 1.057 53 I HN -0.030 nan 8.210 nan 0.000 0.413 54 D N 1.121 121.562 120.400 0.067 0.000 2.117 54 D HA -0.166 4.473 4.640 -0.000 0.000 0.197 54 D C 2.199 178.534 176.300 0.059 0.000 0.987 54 D CA 1.266 55.304 54.000 0.063 0.000 0.829 54 D CB -0.143 40.685 40.800 0.046 0.000 0.961 54 D HN 0.265 nan 8.370 nan 0.000 0.460 55 K N -0.046 120.379 120.400 0.042 0.000 2.097 55 K HA -0.121 4.198 4.320 -0.000 0.000 0.206 55 K C 1.999 178.633 176.600 0.056 0.000 1.049 55 K CA 0.394 56.697 56.287 0.027 0.000 0.933 55 K CB -0.190 32.304 32.500 -0.010 0.000 0.717 55 K HN 0.052 nan 8.250 nan 0.000 0.442 56 L N 1.438 122.711 121.223 0.083 0.000 2.191 56 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 56 L C 2.109 179.153 176.870 0.291 0.000 1.103 56 L CA 1.689 56.626 54.840 0.161 0.000 0.769 56 L CB -0.590 41.572 42.059 0.171 0.000 0.908 56 L HN 0.171 nan 8.230 nan 0.000 0.438 57 S N -1.082 114.739 115.700 0.201 0.000 2.440 57 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 57 S C 1.648 176.304 174.600 0.094 0.000 1.010 57 S CA 1.235 59.535 58.200 0.166 0.000 0.972 57 S CB -0.845 62.415 63.200 0.099 0.000 0.774 57 S HN 0.598 nan 8.310 nan 0.000 0.501 58 N N 1.378 120.139 118.700 0.103 0.000 2.515 58 N HA 0.078 4.817 4.740 -0.000 0.000 0.185 58 N C 1.151 176.702 175.510 0.069 0.000 1.109 58 N CA 0.836 53.915 53.050 0.048 0.000 0.903 58 N CB -0.496 38.017 38.487 0.042 0.000 0.969 58 N HN 0.805 nan 8.380 nan 0.000 0.450 59 F N 0.165 120.137 119.950 0.037 0.000 2.365 59 F HA 0.137 4.664 4.527 -0.000 0.000 0.300 59 F C 0.841 176.676 175.800 0.058 0.000 1.090 59 F CA 0.126 58.157 58.000 0.052 0.000 1.408 59 F CB -0.052 38.998 39.000 0.083 0.000 1.060 59 F HN -0.165 nan 8.300 nan 0.000 0.534 60 S N -0.699 114.575 115.700 -0.711 0.000 2.579 60 S HA 0.567 5.037 4.470 -0.000 0.000 0.272 60 S C 0.436 174.807 174.600 -0.381 0.000 1.141 60 S CA -0.179 57.640 58.200 -0.636 0.000 0.843 60 S CB 1.510 63.997 63.200 -1.188 0.000 1.122 60 S HN 0.339 nan 8.310 nan 0.000 0.468 61 K N 1.080 121.299 120.400 -0.303 0.000 2.432 61 K HA 0.193 4.513 4.320 -0.000 0.000 0.196 61 K C 0.489 176.703 176.600 -0.642 0.000 1.038 61 K CA 1.180 57.201 56.287 -0.444 0.000 0.986 61 K CB -0.744 31.436 32.500 -0.533 0.000 0.782 61 K HN 0.727 nan 8.250 nan 0.000 0.485 62 Y N -0.820 119.378 120.300 -0.170 0.000 2.720 62 Y HA 0.516 5.065 4.550 -0.001 0.000 0.268 62 Y C 1.375 177.219 175.900 -0.092 0.000 1.142 62 Y CA -0.461 57.573 58.100 -0.110 0.000 1.193 62 Y CB 0.655 39.062 38.460 -0.088 0.000 1.176 62 Y HN 0.193 nan 8.280 nan 0.000 0.542 63 A N -0.767 122.017 122.820 -0.060 0.000 2.594 63 A HA 0.227 4.547 4.320 -0.000 0.000 0.287 63 A C 1.146 178.770 177.584 0.067 0.000 1.227 63 A CA -0.146 51.901 52.037 0.017 0.000 0.952 63 A CB -0.172 18.770 19.000 -0.096 0.000 1.161 63 A HN 0.230 nan 8.150 nan 0.000 0.524 64 N N 1.068 119.789 118.700 0.035 0.000 2.453 64 N HA -0.138 4.601 4.740 -0.000 0.000 0.183 64 N C 1.954 177.518 175.510 0.090 0.000 1.041 64 N CA 1.474 54.549 53.050 0.041 0.000 0.900 64 N CB -0.140 38.349 38.487 0.003 0.000 0.961 64 N HN 0.655 nan 8.380 nan 0.000 0.443 65 S N 0.543 116.321 115.700 0.130 0.000 2.419 65 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 65 S C 1.934 176.711 174.600 0.295 0.000 1.019 65 S CA 0.653 58.976 58.200 0.205 0.000 0.982 65 S CB -0.619 62.742 63.200 0.267 0.000 0.789 65 S HN 0.281 nan 8.310 nan 0.000 0.490 66 L N 0.752 122.109 121.223 0.224 0.000 2.362 66 L HA 0.025 4.365 4.340 -0.000 0.000 0.219 66 L C 2.524 179.489 176.870 0.159 0.000 1.134 66 L CA 0.988 55.944 54.840 0.195 0.000 0.807 66 L CB -0.387 41.785 42.059 0.190 0.000 0.927 66 L HN 0.316 nan 8.230 nan 0.000 0.447 67 K N -0.504 119.979 120.400 0.138 0.000 2.283 67 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 67 K C 1.772 178.443 176.600 0.118 0.000 1.048 67 K CA 1.691 58.041 56.287 0.104 0.000 0.948 67 K CB -0.090 32.453 32.500 0.072 0.000 0.742 67 K HN 0.434 nan 8.250 nan 0.000 0.458 68 T N -2.809 111.852 114.554 0.178 0.000 3.010 68 T HA 0.319 4.669 4.350 -0.000 0.000 0.257 68 T C 0.551 175.423 174.700 0.286 0.000 1.020 68 T CA -0.444 61.782 62.100 0.211 0.000 0.938 68 T CB 0.409 69.390 68.868 0.189 0.000 1.049 68 T HN 0.043 nan 8.240 nan 0.000 0.522 69 A N 3.646 126.620 122.820 0.258 0.000 2.450 69 A HA 0.525 4.845 4.320 -0.000 0.000 0.255 69 A C -0.975 176.590 177.584 -0.033 0.000 1.096 69 A CA -1.410 50.617 52.037 -0.017 0.000 0.778 69 A CB 0.474 19.390 19.000 -0.140 0.000 1.031 69 A HN 0.268 nan 8.150 nan 0.000 0.494 70 P HA 0.119 nan 4.420 nan 0.000 0.245 70 P C -0.255 177.012 177.300 -0.054 0.000 1.206 70 P CA 0.438 63.521 63.100 -0.029 0.000 0.781 70 P CB 0.076 31.776 31.700 0.001 0.000 0.994 71 L N -0.327 120.826 121.223 -0.116 0.000 2.455 71 L HA 0.765 5.105 4.340 -0.000 0.000 0.264 71 L C -1.766 175.048 176.870 -0.093 0.000 0.968 71 L CA -1.091 53.693 54.840 -0.094 0.000 0.827 71 L CB 2.162 44.148 42.059 -0.121 0.000 1.317 71 L HN -0.154 nan 8.230 nan 0.000 0.407 72 A N 5.387 128.186 122.820 -0.035 0.000 2.414 72 A HA 0.883 5.202 4.320 -0.000 0.000 0.306 72 A C -1.294 176.285 177.584 -0.009 0.000 1.054 72 A CA -0.434 51.599 52.037 -0.007 0.000 0.724 72 A CB 1.203 20.232 19.000 0.049 0.000 1.267 72 A HN 0.625 nan 8.150 nan 0.000 0.418 73 I N 2.453 123.017 120.570 -0.011 0.000 2.410 73 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 73 I C -0.735 175.383 176.117 0.001 0.000 1.009 73 I CA -0.882 60.416 61.300 -0.004 0.000 1.111 73 I CB 1.916 39.907 38.000 -0.015 0.000 1.262 73 I HN 0.304 nan 8.210 nan 0.000 0.443 74 V N 7.123 127.011 119.914 -0.042 0.000 2.432 74 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 74 V C 0.041 176.105 176.094 -0.049 0.000 1.046 74 V CA -0.456 61.782 62.300 -0.104 0.000 0.945 74 V CB 1.224 32.871 31.823 -0.294 0.000 0.992 74 V HN 0.384 nan 8.190 nan 0.000 0.471 75 L N 6.884 128.108 121.223 0.001 0.000 2.289 75 L HA 0.622 4.962 4.340 -0.000 0.000 0.285 75 L C -0.212 176.667 176.870 0.016 0.000 1.049 75 L CA 0.474 55.317 54.840 0.004 0.000 0.804 75 L CB 1.208 43.355 42.059 0.146 0.000 1.195 75 L HN 0.486 nan 8.230 nan 0.000 0.428 76 L N 2.498 123.647 121.223 -0.124 0.000 2.350 76 L HA 0.964 5.303 4.340 -0.000 0.000 0.260 76 L C -0.504 176.287 176.870 -0.131 0.000 1.015 76 L CA -0.887 53.902 54.840 -0.084 0.000 0.821 76 L CB 2.045 44.007 42.059 -0.161 0.000 1.370 76 L HN 0.617 nan 8.230 nan 0.000 0.416 77 A N 0.201 122.919 122.820 -0.169 0.000 2.386 77 A HA 0.625 4.945 4.320 -0.000 0.000 0.311 77 A C -1.592 175.776 177.584 -0.359 0.000 1.068 77 A CA -0.407 51.463 52.037 -0.280 0.000 0.743 77 A CB 1.530 20.303 19.000 -0.379 0.000 1.258 77 A HN 0.657 nan 8.150 nan 0.000 0.429 78 D N 1.482 121.699 120.400 -0.305 0.000 2.373 78 D HA 0.248 4.888 4.640 -0.000 0.000 0.227 78 D C 0.905 177.035 176.300 -0.284 0.000 1.091 78 D CA -0.146 53.697 54.000 -0.263 0.000 0.840 78 D CB 0.978 41.659 40.800 -0.197 0.000 1.060 78 D HN 0.583 nan 8.370 nan 0.000 0.502 79 E N 2.147 122.170 120.200 -0.295 0.000 2.147 79 E HA -0.229 4.120 4.350 -0.000 0.000 0.199 79 E C 0.925 177.420 176.600 -0.175 0.000 1.005 79 E CA 1.197 57.443 56.400 -0.257 0.000 0.810 79 E CB 0.260 29.835 29.700 -0.208 0.000 0.736 79 E HN 0.646 nan 8.360 nan 0.000 0.460 80 E N 0.481 120.591 120.200 -0.150 0.000 2.418 80 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 80 E C 0.399 176.928 176.600 -0.118 0.000 1.026 80 E CA 0.447 56.778 56.400 -0.114 0.000 0.862 80 E CB 0.176 29.819 29.700 -0.095 0.000 0.799 80 E HN 0.170 nan 8.360 nan 0.000 0.518 84 I N 2.631 123.196 120.570 -0.009 0.000 2.698 84 I HA 0.077 4.247 4.170 -0.000 0.000 0.276 84 I C 0.951 177.103 176.117 0.058 0.000 1.166 84 I CA -0.297 61.013 61.300 0.017 0.000 1.101 84 I CB 1.513 39.520 38.000 0.011 0.000 1.305 84 I HN 0.124 nan 8.210 nan 0.000 0.526 85 S N 1.504 117.247 115.700 0.071 0.000 2.474 85 S HA -0.012 4.457 4.470 -0.000 0.000 0.235 85 S C 0.816 175.557 174.600 0.234 0.000 0.997 85 S CA 0.289 58.580 58.200 0.152 0.000 0.949 85 S CB -0.171 63.088 63.200 0.098 0.000 0.766 85 S HN 0.558 nan 8.310 nan 0.000 0.517 89 E N 1.740 121.472 120.200 -0.781 0.000 2.153 89 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 89 E C 1.987 178.442 176.600 -0.241 0.000 0.988 89 E CA 2.314 58.321 56.400 -0.655 0.000 0.811 89 E CB -0.133 29.265 29.700 -0.504 0.000 0.746 89 E HN 0.451 nan 8.360 nan 0.000 0.466 90 Q N 0.711 120.430 119.800 -0.135 0.000 2.083 90 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 90 Q C 0.615 176.615 176.000 -0.001 0.000 0.969 90 Q CA 0.505 56.296 55.803 -0.020 0.000 0.838 90 Q CB 0.036 28.773 28.738 -0.001 0.000 0.900 90 Q HN 0.221 nan 8.270 nan 0.000 0.436 94 A N 0.664 123.516 122.820 0.054 0.000 1.898 94 A HA 0.307 4.627 4.320 -0.000 0.000 0.216 94 A C 2.373 179.934 177.584 -0.039 0.000 1.181 94 A CA 2.450 54.517 52.037 0.049 0.000 0.620 94 A CB -0.973 18.073 19.000 0.077 0.000 0.819 94 A HN 1.618 nan 8.150 nan 0.000 0.442 95 A N -0.018 122.739 122.820 -0.105 0.000 1.902 95 A HA 0.125 4.444 4.320 -0.000 0.000 0.217 95 A C 2.518 179.979 177.584 -0.204 0.000 1.181 95 A CA 2.205 54.099 52.037 -0.238 0.000 0.623 95 A CB -1.066 17.737 19.000 -0.329 0.000 0.818 95 A HN 1.072 nan 8.150 nan 0.000 0.443 96 A N -0.333 122.339 122.820 -0.245 0.000 1.902 96 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 96 A C 1.988 179.449 177.584 -0.205 0.000 1.181 96 A CA 2.226 54.038 52.037 -0.374 0.000 0.623 96 A CB -0.509 17.893 19.000 -0.996 0.000 0.818 96 A HN 0.549 nan 8.150 nan 0.000 0.443 97 E N 0.595 120.756 120.200 -0.065 0.000 2.110 97 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 97 E C 1.742 178.352 176.600 0.016 0.000 0.988 97 E CA 1.683 58.137 56.400 0.090 0.000 0.804 97 E CB -0.326 29.477 29.700 0.172 0.000 0.745 97 E HN 0.552 nan 8.360 nan 0.000 0.458 98 N N 0.145 118.817 118.700 -0.047 0.000 2.104 98 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 98 N C 1.826 177.283 175.510 -0.087 0.000 1.024 98 N CA 1.422 54.425 53.050 -0.077 0.000 0.853 98 N CB -0.271 38.137 38.487 -0.131 0.000 1.008 98 N HN 0.283 nan 8.380 nan 0.000 0.424 99 I N 0.651 121.151 120.570 -0.116 0.000 2.163 99 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 99 I C 1.969 178.059 176.117 -0.045 0.000 1.085 99 I CA 0.958 62.192 61.300 -0.109 0.000 1.347 99 I CB -0.305 37.613 38.000 -0.138 0.000 1.044 99 I HN 0.100 nan 8.210 nan 0.000 0.408 100 L N 0.096 121.317 121.223 -0.003 0.000 2.046 100 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 100 L C 2.555 179.457 176.870 0.054 0.000 1.077 100 L CA 1.367 56.239 54.840 0.054 0.000 0.747 100 L CB -0.577 41.558 42.059 0.127 0.000 0.896 100 L HN 0.278 nan 8.230 nan 0.000 0.432 101 L N -0.461 120.788 121.223 0.043 0.000 2.056 101 L HA -0.203 4.136 4.340 -0.000 0.000 0.207 101 L C 2.623 179.525 176.870 0.054 0.000 1.078 101 L CA 1.057 55.925 54.840 0.046 0.000 0.749 101 L CB -0.428 41.645 42.059 0.024 0.000 0.901 101 L HN 0.230 nan 8.230 nan 0.000 0.433 102 E N 0.565 120.776 120.200 0.019 0.000 2.110 102 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 102 E C 2.120 178.772 176.600 0.087 0.000 0.988 102 E CA 1.427 57.857 56.400 0.049 0.000 0.804 102 E CB -0.086 29.602 29.700 -0.021 0.000 0.745 102 E HN 0.371 nan 8.360 nan 0.000 0.458 103 A N 0.916 123.753 122.820 0.028 0.000 1.883 103 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 103 A C 2.489 180.088 177.584 0.026 0.000 1.186 103 A CA 2.378 54.416 52.037 0.002 0.000 0.624 103 A CB -1.231 17.760 19.000 -0.014 0.000 0.822 103 A HN 0.409 nan 8.150 nan 0.000 0.444 104 A N -1.581 121.276 122.820 0.062 0.000 1.908 104 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 104 A C 2.146 179.781 177.584 0.085 0.000 1.181 104 A CA 1.783 53.863 52.037 0.071 0.000 0.627 104 A CB -0.894 18.157 19.000 0.085 0.000 0.818 104 A HN 0.811 nan 8.150 nan 0.000 0.445 105 Y N 0.500 120.797 120.300 -0.004 0.000 2.207 105 Y HA -0.116 4.434 4.550 -0.001 0.000 0.287 105 Y C 1.522 177.421 175.900 -0.002 0.000 1.156 105 Y CA 1.809 59.905 58.100 -0.006 0.000 1.182 105 Y CB -0.210 38.241 38.460 -0.015 0.000 0.979 105 Y HN 0.207 nan 8.280 nan 0.000 0.521 106 L N 0.635 121.805 121.223 -0.087 0.000 2.627 106 L HA 0.033 4.373 4.340 -0.000 0.000 0.232 106 L C 0.017 176.837 176.870 -0.083 0.000 1.150 106 L CA 0.578 55.334 54.840 -0.141 0.000 0.917 106 L CB -0.358 41.675 42.059 -0.044 0.000 1.104 106 L HN 0.186 nan 8.230 nan 0.000 0.445 107 D N 0.016 120.381 120.400 -0.058 0.000 2.981 107 D HA -0.167 4.472 4.640 -0.000 0.000 0.223 107 D C 0.000 176.299 176.300 -0.002 0.000 1.151 107 D CA 0.843 54.851 54.000 0.013 0.000 0.827 107 D CB -1.267 39.575 40.800 0.069 0.000 1.101 107 D HN 0.291 nan 8.370 nan 0.000 0.426 108 L N -0.056 121.106 121.223 -0.102 0.000 2.352 108 L HA 0.672 5.012 4.340 -0.000 0.000 0.269 108 L C 1.405 178.251 176.870 -0.039 0.000 1.034 108 L CA -0.569 54.145 54.840 -0.209 0.000 0.806 108 L CB 1.573 43.465 42.059 -0.279 0.000 1.244 108 L HN -0.009 nan 8.230 nan 0.000 0.447 109 G N 0.129 108.944 108.800 0.025 0.000 2.400 109 G HA2 0.751 4.711 3.960 -0.000 0.000 0.333 109 G HA3 0.751 4.711 3.960 -0.000 0.000 0.333 109 G C -1.283 173.732 174.900 0.191 0.000 1.143 109 G CA -0.239 44.952 45.100 0.151 0.000 0.914 109 G HN 0.794 nan 8.290 nan 0.000 0.480 110 A N -0.041 122.897 122.820 0.196 0.000 2.609 110 A HA 0.829 5.149 4.320 -0.000 0.000 0.291 110 A C -1.510 176.208 177.584 0.223 0.000 1.096 110 A CA -0.634 51.514 52.037 0.185 0.000 0.684 110 A CB 1.970 21.018 19.000 0.080 0.000 1.282 110 A HN 1.899 nan 8.150 nan 0.000 0.412 111 V N 0.869 120.930 119.914 0.244 0.000 2.888 111 V HA 0.684 4.804 4.120 -0.000 0.000 0.309 111 V C -1.781 174.498 176.094 0.309 0.000 1.114 111 V CA -0.598 61.856 62.300 0.256 0.000 0.940 111 V CB 1.903 33.866 31.823 0.232 0.000 1.021 111 V HN 1.141 nan 8.190 nan 0.000 0.426 112 W N 7.483 128.846 121.300 0.105 0.000 2.356 112 W HA 0.499 5.158 4.660 -0.000 0.000 0.311 112 W C -1.228 175.357 176.519 0.110 0.000 1.328 112 W CA -1.009 56.398 57.345 0.104 0.000 1.251 112 W CB 0.732 30.244 29.460 0.088 0.000 1.280 112 W HN 0.508 nan 8.180 nan 0.000 0.524 113 L N 7.797 129.353 121.223 0.556 0.000 2.283 113 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 113 L C 1.214 178.407 176.870 0.539 0.000 1.033 113 L CA -0.840 54.283 54.840 0.471 0.000 0.848 113 L CB 0.455 42.809 42.059 0.492 0.000 1.226 113 L HN 0.521 nan 8.230 nan 0.000 0.429 114 G N 1.487 110.504 108.800 0.361 0.000 2.491 114 G HA2 0.384 4.344 3.960 -0.000 0.000 0.238 114 G HA3 0.384 4.344 3.960 -0.000 0.000 0.238 114 G C 0.378 175.451 174.900 0.289 0.000 1.277 114 G CA 0.564 45.810 45.100 0.243 0.000 0.851 114 G HN 0.785 nan 8.290 nan 0.000 0.573 115 A N 1.191 124.112 122.820 0.168 0.000 1.848 115 A HA 0.455 4.775 4.320 -0.000 0.000 0.184 115 A C 1.061 178.709 177.584 0.108 0.000 1.946 115 A CA 0.394 52.569 52.037 0.231 0.000 1.093 115 A CB -0.624 18.494 19.000 0.196 0.000 1.014 115 A HN 0.657 nan 8.150 nan 0.000 0.638 116 Q N 1.662 121.481 119.800 0.031 0.000 2.315 116 Q HA 0.207 4.546 4.340 -0.000 0.000 0.289 116 Q C -2.148 173.857 176.000 0.009 0.000 1.044 116 Q CA -0.743 55.105 55.803 0.076 0.000 0.920 116 Q CB 0.674 29.512 28.738 0.167 0.000 1.214 116 Q HN 0.351 nan 8.270 nan 0.000 0.392 117 P HA 0.198 nan 4.420 nan 0.000 0.266 117 P C -0.674 176.675 177.300 0.081 0.000 1.561 117 P CA 0.012 63.163 63.100 0.084 0.000 1.089 117 P CB 0.084 31.821 31.700 0.061 0.000 1.534 118 I N 0.897 121.514 120.570 0.078 0.000 2.421 118 I HA -0.046 4.124 4.170 -0.000 0.000 0.291 118 I C 2.004 178.180 176.117 0.098 0.000 1.089 118 I CA 0.056 61.402 61.300 0.077 0.000 1.354 118 I CB 0.834 38.877 38.000 0.071 0.000 1.413 118 I HN -0.038 nan 8.210 nan 0.000 0.513 119 E N 3.517 123.767 120.200 0.082 0.000 2.085 119 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 119 E C 2.079 178.734 176.600 0.093 0.000 0.994 119 E CA 1.862 58.313 56.400 0.085 0.000 0.801 119 E CB 0.062 29.802 29.700 0.067 0.000 0.743 119 E HN 0.736 nan 8.360 nan 0.000 0.453 120 E N -0.258 119.993 120.200 0.085 0.000 2.110 120 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 120 E C 2.300 178.979 176.600 0.131 0.000 0.988 120 E CA 1.664 58.116 56.400 0.087 0.000 0.804 120 E CB -0.397 29.342 29.700 0.064 0.000 0.745 120 E HN 0.646 nan 8.360 nan 0.000 0.458 121 R N -0.493 120.107 120.500 0.166 0.000 2.073 121 R HA 0.005 4.344 4.340 -0.000 0.000 0.229 121 R C 2.624 179.097 176.300 0.289 0.000 1.120 121 R CA 1.431 57.711 56.100 0.300 0.000 0.967 121 R CB -0.554 29.949 30.300 0.338 0.000 0.862 121 R HN 0.267 nan 8.270 nan 0.000 0.436 122 V N 1.844 121.878 119.914 0.200 0.000 2.343 122 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 122 V C 2.448 178.622 176.094 0.134 0.000 1.051 122 V CA 1.814 64.210 62.300 0.160 0.000 1.036 122 V CB -0.461 31.452 31.823 0.150 0.000 0.654 122 V HN 0.328 nan 8.190 nan 0.000 0.451 123 K N 0.219 120.692 120.400 0.122 0.000 2.026 123 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 123 K C 2.024 178.684 176.600 0.101 0.000 1.048 123 K CA 1.901 58.245 56.287 0.096 0.000 0.929 123 K CB -0.204 32.344 32.500 0.080 0.000 0.713 123 K HN 0.422 nan 8.250 nan 0.000 0.439 124 N N 0.985 119.764 118.700 0.132 0.000 2.166 124 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 124 N C 1.852 177.436 175.510 0.123 0.000 1.019 124 N CA 1.175 54.305 53.050 0.134 0.000 0.856 124 N CB -0.216 38.391 38.487 0.200 0.000 0.993 124 N HN 0.233 nan 8.380 nan 0.000 0.426 125 L N 0.938 122.249 121.223 0.145 0.000 2.109 125 L HA -0.068 4.271 4.340 -0.000 0.000 0.207 125 L C 2.208 179.198 176.870 0.200 0.000 1.086 125 L CA 0.964 55.897 54.840 0.155 0.000 0.760 125 L CB -0.246 41.855 42.059 0.070 0.000 0.910 125 L HN 0.092 nan 8.230 nan 0.000 0.437 126 K N 0.154 120.634 120.400 0.133 0.000 2.063 126 K HA -0.134 4.185 4.320 -0.000 0.000 0.208 126 K C 0.835 177.489 176.600 0.090 0.000 1.048 126 K CA 1.062 57.415 56.287 0.110 0.000 0.928 126 K CB -0.091 32.455 32.500 0.075 0.000 0.713 126 K HN 0.369 nan 8.250 nan 0.000 0.442 130 N N 2.279 121.041 118.700 0.103 0.000 2.686 130 N HA -0.214 4.526 4.740 -0.000 0.000 0.261 130 N C -0.679 174.876 175.510 0.074 0.000 1.001 130 N CA 0.472 53.563 53.050 0.068 0.000 0.764 130 N CB -0.745 37.768 38.487 0.042 0.000 0.898 130 N HN 0.444 nan 8.380 nan 0.000 0.544 131 L N 0.037 121.311 121.223 0.085 0.000 2.426 131 L HA 0.140 4.479 4.340 -0.000 0.000 0.271 131 L C 1.359 178.241 176.870 0.020 0.000 1.169 131 L CA -0.277 54.594 54.840 0.052 0.000 0.836 131 L CB 0.481 42.568 42.059 0.046 0.000 1.112 131 L HN 0.275 nan 8.230 nan 0.000 0.465 132 K N 0.859 121.259 120.400 0.001 0.000 2.380 132 K HA -0.021 4.299 4.320 -0.000 0.000 0.267 132 K C 1.267 177.852 176.600 -0.025 0.000 0.990 132 K CA 0.319 56.598 56.287 -0.013 0.000 0.946 132 K CB 0.910 33.396 32.500 -0.022 0.000 0.937 132 K HN 0.750 nan 8.250 nan 0.000 0.491 133 S N 2.091 117.776 115.700 -0.025 0.000 2.419 133 S HA -0.186 4.283 4.470 -0.000 0.000 0.235 133 S C 1.245 175.810 174.600 -0.058 0.000 1.019 133 S CA 1.427 59.609 58.200 -0.030 0.000 0.982 133 S CB -0.454 62.733 63.200 -0.022 0.000 0.789 133 S HN 0.829 nan 8.310 nan 0.000 0.490 134 N N 1.233 119.889 118.700 -0.073 0.000 2.515 134 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 134 N C 0.044 175.462 175.510 -0.152 0.000 1.109 134 N CA 0.245 53.227 53.050 -0.112 0.000 0.903 134 N CB -0.252 38.173 38.487 -0.103 0.000 0.969 134 N HN 0.368 nan 8.380 nan 0.000 0.450 135 I N 1.878 122.376 120.570 -0.121 0.000 2.306 135 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 135 I C -0.039 176.000 176.117 -0.130 0.000 1.036 135 I CA -0.636 60.581 61.300 -0.139 0.000 1.221 135 I CB 0.786 38.725 38.000 -0.101 0.000 1.385 135 I HN -0.126 nan 8.210 nan 0.000 0.472 136 K N 7.756 128.034 120.400 -0.204 0.000 2.240 136 K HA 0.435 4.755 4.320 -0.000 0.000 0.271 136 K C -2.495 174.089 176.600 -0.027 0.000 1.018 136 K CA -1.651 54.539 56.287 -0.160 0.000 0.874 136 K CB 1.277 33.521 32.500 -0.428 0.000 1.098 136 K HN 0.215 nan 8.250 nan 0.000 0.458 137 P HA -0.034 nan 4.420 nan 0.000 0.268 137 P C -0.554 176.927 177.300 0.302 0.000 1.204 137 P CA -0.007 63.164 63.100 0.119 0.000 0.768 137 P CB 0.372 32.122 31.700 0.082 0.000 0.842 138 F N 3.661 123.702 119.950 0.152 0.000 2.536 138 F HA 0.253 4.780 4.527 -0.000 0.000 0.278 138 F C 0.464 176.367 175.800 0.170 0.000 0.945 138 F CA 0.694 58.836 58.000 0.237 0.000 1.244 138 F CB 0.201 39.356 39.000 0.258 0.000 1.118 138 F HN 0.501 nan 8.300 nan 0.000 0.725 139 C N -0.367 118.924 119.300 -0.015 0.000 3.295 139 C HA 0.786 5.246 4.460 -0.000 0.000 0.341 139 C C -1.232 173.734 174.990 -0.040 0.000 1.418 139 C CA -1.176 57.797 59.018 -0.075 0.000 1.240 139 C CB 1.074 28.706 27.740 -0.181 0.000 1.562 139 C HN 0.077 nan 8.230 nan 0.000 0.457 140 V N 1.450 121.369 119.914 0.008 0.000 2.604 140 V HA 0.592 4.711 4.120 -0.000 0.000 0.305 140 V C -0.345 175.808 176.094 0.098 0.000 1.043 140 V CA -0.353 61.952 62.300 0.008 0.000 0.888 140 V CB 1.723 33.525 31.823 -0.035 0.000 0.995 140 V HN 0.794 nan 8.190 nan 0.000 0.429 141 I N 3.671 124.272 120.570 0.051 0.000 2.355 141 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 141 I C 0.351 176.501 176.117 0.054 0.000 0.999 141 I CA -0.187 61.152 61.300 0.065 0.000 1.163 141 I CB 1.964 39.963 38.000 -0.002 0.000 1.316 141 I HN 0.728 nan 8.210 nan 0.000 0.454 142 S N 6.065 121.824 115.700 0.098 0.000 2.554 142 S HA 0.778 5.248 4.470 -0.000 0.000 0.278 142 S C -0.473 174.051 174.600 -0.126 0.000 1.242 142 S CA -0.602 57.607 58.200 0.015 0.000 1.051 142 S CB 1.840 65.123 63.200 0.139 0.000 0.986 142 S HN 0.329 nan 8.310 nan 0.000 0.502 143 V N 1.603 121.289 119.914 -0.380 0.000 2.888 143 V HA 0.946 5.066 4.120 -0.000 0.000 0.309 143 V C 0.472 176.132 176.094 -0.723 0.000 1.114 143 V CA -0.029 62.018 62.300 -0.422 0.000 0.940 143 V CB 1.728 33.414 31.823 -0.228 0.000 1.021 143 V HN 1.381 nan 8.190 nan 0.000 0.426 144 G N 1.364 109.795 108.800 -0.616 0.000 2.441 144 G HA2 0.482 4.441 3.960 -0.000 0.000 0.294 144 G HA3 0.482 4.441 3.960 -0.000 0.000 0.294 144 G C -2.157 172.680 174.900 -0.105 0.000 1.393 144 G CA -0.701 44.181 45.100 -0.363 0.000 0.796 144 G HN 0.357 nan 8.290 nan 0.000 0.494 145 Y N 0.985 121.362 120.300 0.128 0.000 2.377 145 Y HA 0.371 4.921 4.550 -0.001 0.000 0.330 145 Y C -1.695 174.328 175.900 0.206 0.000 1.108 145 Y CA -1.250 56.931 58.100 0.135 0.000 1.308 145 Y CB 1.006 39.512 38.460 0.075 0.000 1.216 145 Y HN 0.142 nan 8.280 nan 0.000 0.518 146 P HA -0.012 nan 4.420 nan 0.000 0.268 146 P C -0.764 176.606 177.300 0.117 0.000 1.204 146 P CA -0.014 63.184 63.100 0.162 0.000 0.768 146 P CB 0.642 32.408 31.700 0.111 0.000 0.842 147 E N 3.435 123.659 120.200 0.040 0.000 2.129 147 E HA 0.235 4.585 4.350 -0.000 0.000 0.268 147 E C -0.363 176.229 176.600 -0.014 0.000 0.900 147 E CA -0.397 56.016 56.400 0.021 0.000 0.755 147 E CB -0.332 29.379 29.700 0.017 0.000 1.117 147 E HN 0.266 nan 8.360 nan 0.000 0.410 148 N N 2.127 120.829 118.700 0.003 0.000 2.747 148 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 148 N C -1.285 174.218 175.510 -0.011 0.000 1.107 148 N CA 1.442 54.489 53.050 -0.005 0.000 0.707 148 N CB -1.961 36.518 38.487 -0.012 0.000 1.054 148 N HN 0.554 nan 8.380 nan 0.000 0.555 149 S N -2.292 113.406 115.700 -0.004 0.000 2.611 149 S HA 0.722 5.191 4.470 -0.000 0.000 0.268 149 S C -1.187 173.427 174.600 0.024 0.000 1.156 149 S CA -1.029 57.172 58.200 0.002 0.000 0.817 149 S CB 2.923 66.114 63.200 -0.015 0.000 1.122 149 S HN 0.118 nan 8.310 nan 0.000 0.466 150 E N 0.084 120.303 120.200 0.033 0.000 2.367 150 E HA 0.400 4.750 4.350 -0.000 0.000 0.273 150 E C -1.356 175.279 176.600 0.057 0.000 0.903 150 E CA -1.057 55.372 56.400 0.048 0.000 0.764 150 E CB 1.397 31.124 29.700 0.046 0.000 1.252 150 E HN 0.564 nan 8.360 nan 0.000 0.446 151 N N 3.448 122.188 118.700 0.066 0.000 2.549 151 N HA 0.065 4.805 4.740 -0.000 0.000 0.267 151 N C -0.917 174.644 175.510 0.084 0.000 1.182 151 N CA 0.307 53.403 53.050 0.076 0.000 1.019 151 N CB 0.099 38.631 38.487 0.074 0.000 1.380 151 N HN 0.369 nan 8.380 nan 0.000 0.505 152 K N -0.266 120.192 120.400 0.097 0.000 2.400 152 K HA 0.427 4.747 4.320 -0.000 0.000 0.246 152 K C -0.824 175.889 176.600 0.188 0.000 0.995 152 K CA -0.902 55.458 56.287 0.121 0.000 0.840 152 K CB 1.366 33.918 32.500 0.087 0.000 1.293 152 K HN -0.090 nan 8.250 nan 0.000 0.445 153 F N 2.727 122.692 119.950 0.025 0.000 2.438 153 F HA 0.367 4.894 4.527 -0.000 0.000 0.360 153 F C -0.687 175.129 175.800 0.025 0.000 1.118 153 F CA -1.316 56.700 58.000 0.025 0.000 1.164 153 F CB 0.050 39.062 39.000 0.020 0.000 1.131 153 F HN 0.364 nan 8.300 nan 0.000 0.527 154 I N 5.932 126.426 120.570 -0.128 0.000 2.312 154 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 154 I C -0.364 175.464 176.117 -0.482 0.000 1.008 154 I CA -0.726 60.402 61.300 -0.286 0.000 1.226 154 I CB 1.005 38.945 38.000 -0.100 0.000 1.371 154 I HN 0.389 nan 8.210 nan 0.000 0.468 155 D N 6.983 126.928 120.400 -0.758 0.000 2.352 155 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 155 D C 0.758 176.970 176.300 -0.148 0.000 1.224 155 D CA -0.028 53.596 54.000 -0.628 0.000 0.879 155 D CB 0.822 41.246 40.800 -0.626 0.000 1.057 155 D HN 0.365 nan 8.370 nan 0.000 0.491 156 R N 3.186 123.694 120.500 0.015 0.000 2.393 156 R HA 0.053 4.393 4.340 -0.000 0.000 0.244 156 R C 0.361 176.733 176.300 0.120 0.000 0.920 156 R CA -0.580 55.550 56.100 0.050 0.000 1.076 156 R CB -0.053 30.279 30.300 0.054 0.000 1.119 156 R HN 0.359 nan 8.270 nan 0.000 0.524 157 F N 2.549 122.512 119.950 0.023 0.000 2.607 157 F HA -0.040 4.486 4.527 -0.001 0.000 0.374 157 F C 0.105 175.908 175.800 0.006 0.000 1.104 157 F CA -0.026 57.993 58.000 0.033 0.000 1.296 157 F CB 0.435 39.470 39.000 0.058 0.000 1.085 157 F HN -0.111 nan 8.300 nan 0.000 0.584 158 D N 4.666 124.657 120.400 -0.682 0.000 2.479 158 D HA 0.350 4.990 4.640 -0.000 0.000 0.246 158 D C 0.300 176.088 176.300 -0.854 0.000 1.336 158 D CA -0.078 53.568 54.000 -0.590 0.000 0.967 158 D CB 1.511 42.144 40.800 -0.278 0.000 1.275 158 D HN 0.635 nan 8.370 nan 0.000 0.577 159 A N 3.954 126.256 122.820 -0.864 0.000 2.125 159 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 159 A C 1.726 179.102 177.584 -0.347 0.000 1.156 159 A CA 1.084 52.771 52.037 -0.583 0.000 0.671 159 A CB -0.186 18.680 19.000 -0.222 0.000 0.794 159 A HN 0.571 nan 8.150 nan 0.000 0.459 160 K N -0.557 119.663 120.400 -0.301 0.000 2.442 160 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 160 K C 1.403 177.825 176.600 -0.296 0.000 1.042 160 K CA 0.562 56.693 56.287 -0.260 0.000 0.958 160 K CB 0.017 32.408 32.500 -0.182 0.000 0.766 160 K HN 0.193 nan 8.250 nan 0.000 0.474 161 R N 0.564 120.912 120.500 -0.253 0.000 2.313 161 R HA 0.150 4.490 4.340 -0.000 0.000 0.199 161 R C 0.392 176.630 176.300 -0.104 0.000 0.958 161 R CA 0.383 56.404 56.100 -0.132 0.000 1.047 161 R CB -0.170 30.079 30.300 -0.085 0.000 0.955 161 R HN 0.195 nan 8.270 nan 0.000 0.481 162 I N 2.059 122.488 120.570 -0.234 0.000 2.312 162 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 162 I C 0.097 176.036 176.117 -0.297 0.000 1.008 162 I CA -0.325 60.895 61.300 -0.133 0.000 1.226 162 I CB 0.949 38.911 38.000 -0.064 0.000 1.371 162 I HN -0.086 nan 8.210 nan 0.000 0.468 163 H N 6.837 125.829 119.070 -0.131 0.000 2.476 163 H HA 0.402 4.958 4.556 -0.000 0.000 0.328 163 H C -0.461 174.822 175.328 -0.076 0.000 1.073 163 H CA -0.810 55.140 56.048 -0.163 0.000 1.229 163 H CB 2.311 31.899 29.762 -0.291 0.000 1.432 163 H HN 0.293 nan 8.280 nan 0.000 0.477 164 I N 3.895 124.475 120.570 0.017 0.000 2.301 164 I HA -0.026 4.144 4.170 -0.000 0.000 0.292 164 I C 0.993 177.131 176.117 0.036 0.000 1.046 164 I CA 0.251 61.564 61.300 0.021 0.000 1.282 164 I CB 0.622 38.622 38.000 -0.001 0.000 1.409 164 I HN 0.781 nan 8.210 nan 0.000 0.484 165 E N 3.503 123.729 120.200 0.044 0.000 4.976 165 E HA -0.272 4.078 4.350 -0.000 0.000 0.222 165 E C 0.230 176.862 176.600 0.053 0.000 0.944 165 E CA 1.704 58.129 56.400 0.042 0.000 1.778 165 E CB -0.796 28.923 29.700 0.031 0.000 1.790 165 E HN 0.860 nan 8.360 nan 0.000 0.404 166 K N -0.980 119.459 120.400 0.066 0.000 2.480 166 K HA 0.558 4.878 4.320 -0.000 0.000 0.258 166 K C -0.139 176.532 176.600 0.118 0.000 0.990 166 K CA -0.860 55.479 56.287 0.086 0.000 0.857 166 K CB 1.668 34.212 32.500 0.074 0.000 1.384 166 K HN -0.083 nan 8.250 nan 0.000 0.446 167 Y N 0.000 120.308 120.300 0.013 0.000 2.660 167 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 167 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 167 Y CB 0.000 38.372 38.460 -0.147 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758