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 2we6_1_B DATA FIRST_RESID 4 DATA SEQUENCE NDIWTPLESN PDSLYLYSCK LGQSKLKFVD IYGFNNDLLD MIPQPVQAVI DATA SEQUENCE FLYPVXXXXX XXXXXXXXXX XXENFDNVWF IKQYIPNSCG TIALLHLYGN DATA SEQUENCE LRNKFELDKD SVLDDFFNKV NEMSAEKRGQ ELKNNKSIEN LHHEFCGQVE DATA SEQUENCE NRDDILDVDT HFIVFVQIEG KIIELDGRKD HPTVHCFTNG DNFLYDTGKI DATA SEQUENCE IQDKFIEKCK DDLRFSALAV IPND 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.530 175.510 0.033 0.000 1.280 4 N CA 0.000 53.060 53.050 0.017 0.000 0.885 4 N CB 0.000 38.495 38.487 0.014 0.000 1.341 5 D N 1.488 121.910 120.400 0.037 0.000 2.365 5 D HA 0.478 5.118 4.640 -0.001 0.000 0.237 5 D C -0.358 175.990 176.300 0.080 0.000 1.190 5 D CA 0.096 54.142 54.000 0.076 0.000 0.867 5 D CB 0.209 41.052 40.800 0.071 0.000 1.050 5 D HN 0.548 nan 8.370 nan 0.000 0.491 6 I N 2.895 123.557 120.570 0.153 0.000 2.545 6 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 6 I C -0.534 175.820 176.117 0.395 0.000 1.040 6 I CA -0.959 60.442 61.300 0.169 0.000 1.068 6 I CB 1.677 39.741 38.000 0.107 0.000 1.251 6 I HN 0.185 nan 8.210 nan 0.000 0.424 7 W N 2.862 124.189 121.300 0.046 0.000 2.578 7 W HA 0.436 5.095 4.660 -0.000 0.000 0.353 7 W C 0.254 176.869 176.519 0.159 0.000 1.088 7 W CA -0.874 56.565 57.345 0.157 0.000 1.235 7 W CB 0.931 30.363 29.460 -0.046 0.000 1.362 7 W HN 0.253 nan 8.180 nan 0.000 0.592 8 T N 3.797 118.628 114.554 0.462 0.000 2.884 8 T HA 0.213 4.563 4.350 -0.001 0.000 0.298 8 T C -2.291 172.546 174.700 0.229 0.000 0.998 8 T CA -1.012 61.239 62.100 0.253 0.000 1.124 8 T CB 0.523 69.520 68.868 0.214 0.000 0.931 8 T HN -0.148 nan 8.240 nan 0.000 0.531 9 P HA 0.071 nan 4.420 nan 0.000 0.266 9 P C 0.001 177.332 177.300 0.053 0.000 1.195 9 P CA -0.250 62.939 63.100 0.149 0.000 0.768 9 P CB 0.437 32.210 31.700 0.122 0.000 0.838 10 L N 2.467 123.681 121.223 -0.015 0.000 2.439 10 L HA 0.119 4.458 4.340 -0.001 0.000 0.269 10 L C 0.904 177.743 176.870 -0.053 0.000 1.179 10 L CA -0.370 54.309 54.840 -0.268 0.000 0.828 10 L CB 0.641 42.419 42.059 -0.468 0.000 1.106 10 L HN 0.359 nan 8.230 nan 0.000 0.467 11 E N 1.311 121.449 120.200 -0.104 0.000 2.290 11 E HA 0.016 4.366 4.350 -0.001 0.000 0.277 11 E C 0.461 177.085 176.600 0.040 0.000 1.035 11 E CA 0.103 56.495 56.400 -0.013 0.000 0.873 11 E CB 1.072 30.753 29.700 -0.031 0.000 1.029 11 E HN 0.501 nan 8.360 nan 0.000 0.419 12 S N 3.287 119.039 115.700 0.086 0.000 2.540 12 S HA 0.060 4.530 4.470 -0.001 0.000 0.218 12 S C 0.686 175.280 174.600 -0.010 0.000 0.977 12 S CA -0.527 57.728 58.200 0.092 0.000 0.918 12 S CB -0.257 62.971 63.200 0.048 0.000 0.806 12 S HN 0.583 nan 8.310 nan 0.000 0.496 13 N N 3.732 122.427 118.700 -0.007 0.000 2.294 13 N HA -0.002 4.737 4.740 -0.001 0.000 0.263 13 N C -1.408 174.087 175.510 -0.025 0.000 1.281 13 N CA -0.498 52.548 53.050 -0.007 0.000 0.846 13 N CB 1.072 39.568 38.487 0.014 0.000 1.061 13 N HN 0.134 nan 8.380 nan 0.000 0.478 14 P HA -0.129 nan 4.420 nan 0.000 0.216 14 P C 0.448 177.795 177.300 0.080 0.000 1.150 14 P CA 1.223 64.335 63.100 0.021 0.000 0.837 14 P CB 0.308 32.065 31.700 0.095 0.000 0.786 15 D N -0.521 119.931 120.400 0.087 0.000 2.144 15 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 15 D C 2.204 178.586 176.300 0.137 0.000 0.978 15 D CA 1.143 55.224 54.000 0.134 0.000 0.833 15 D CB -0.721 40.142 40.800 0.106 0.000 0.961 15 D HN 0.145 nan 8.370 nan 0.000 0.470 16 S N -0.109 115.641 115.700 0.083 0.000 2.355 16 S HA -0.061 4.408 4.470 -0.001 0.000 0.222 16 S C 2.150 176.724 174.600 -0.044 0.000 1.031 16 S CA 0.511 58.766 58.200 0.091 0.000 0.993 16 S CB -0.267 62.992 63.200 0.098 0.000 0.859 16 S HN 0.144 nan 8.310 nan 0.000 0.453 17 L N -0.089 121.064 121.223 -0.116 0.000 2.012 17 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 17 L C 2.431 179.232 176.870 -0.116 0.000 1.073 17 L CA 2.027 56.703 54.840 -0.273 0.000 0.748 17 L CB -0.790 40.793 42.059 -0.794 0.000 0.891 17 L HN 0.403 nan 8.230 nan 0.000 0.431 18 Y N 0.365 120.637 120.300 -0.047 0.000 2.081 18 Y HA -0.319 4.230 4.550 -0.001 0.000 0.280 18 Y C 2.452 178.345 175.900 -0.011 0.000 1.163 18 Y CA 1.627 59.807 58.100 0.134 0.000 1.135 18 Y CB -0.348 38.214 38.460 0.169 0.000 0.970 18 Y HN 0.023 nan 8.280 nan 0.000 0.498 19 L N -1.063 120.099 121.223 -0.103 0.000 2.083 19 L HA -0.264 4.075 4.340 -0.001 0.000 0.209 19 L C 2.333 178.899 176.870 -0.506 0.000 1.083 19 L CA 1.750 56.454 54.840 -0.228 0.000 0.752 19 L CB -0.650 41.435 42.059 0.042 0.000 0.899 19 L HN 0.390 nan 8.230 nan 0.000 0.433 20 Y N 0.266 119.972 120.300 -0.989 0.000 2.224 20 Y HA -0.223 4.327 4.550 -0.001 0.000 0.289 20 Y C 2.691 178.272 175.900 -0.532 0.000 1.146 20 Y CA 1.534 58.898 58.100 -1.226 0.000 1.182 20 Y CB -0.496 37.322 38.460 -1.070 0.000 0.983 20 Y HN 0.134 nan 8.280 nan 0.000 0.524 21 S N -0.883 114.565 115.700 -0.420 0.000 2.383 21 S HA -0.190 4.280 4.470 -0.001 0.000 0.227 21 S C 2.286 176.654 174.600 -0.386 0.000 1.026 21 S CA 1.221 59.223 58.200 -0.331 0.000 0.981 21 S CB -0.895 62.285 63.200 -0.032 0.000 0.818 21 S HN 0.609 nan 8.310 nan 0.000 0.472 22 C N 1.574 120.599 119.300 -0.458 0.000 2.413 22 C HA -0.043 4.417 4.460 -0.001 0.000 0.276 22 C C 2.664 177.515 174.990 -0.230 0.000 1.236 22 C CA 0.826 59.620 59.018 -0.374 0.000 1.735 22 C CB -0.956 26.540 27.740 -0.407 0.000 2.031 22 C HN 0.444 nan 8.230 nan 0.000 0.474 23 K N 0.684 120.967 120.400 -0.194 0.000 2.147 23 K HA -0.011 4.309 4.320 -0.001 0.000 0.205 23 K C 1.689 178.223 176.600 -0.110 0.000 1.049 23 K CA 1.086 57.323 56.287 -0.083 0.000 0.936 23 K CB -0.399 32.129 32.500 0.046 0.000 0.722 23 K HN 0.487 nan 8.250 nan 0.000 0.446 24 L N -1.765 119.325 121.223 -0.222 0.000 2.313 24 L HA 0.062 4.402 4.340 -0.001 0.000 0.214 24 L C 1.033 177.805 176.870 -0.163 0.000 1.119 24 L CA 0.776 55.482 54.840 -0.222 0.000 0.809 24 L CB 0.069 41.909 42.059 -0.365 0.000 0.933 24 L HN 0.493 nan 8.230 nan 0.000 0.449 25 G N -0.231 108.465 108.800 -0.173 0.000 2.151 25 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.140 25 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.140 25 G C -0.169 174.618 174.900 -0.189 0.000 1.020 25 G CA -0.366 44.651 45.100 -0.140 0.000 0.688 25 G HN 0.238 nan 8.290 nan 0.000 0.500 26 Q N 0.911 120.532 119.800 -0.298 0.000 2.290 26 Q HA 0.684 5.024 4.340 -0.001 0.000 0.269 26 Q C 0.654 176.439 176.000 -0.358 0.000 1.016 26 Q CA 0.110 55.671 55.803 -0.404 0.000 0.754 26 Q CB 1.662 29.883 28.738 -0.862 0.000 1.247 26 Q HN 0.537 nan 8.270 nan 0.000 0.451 27 S N 2.364 117.933 115.700 -0.218 0.000 2.603 27 S HA 0.252 4.722 4.470 -0.001 0.000 0.232 27 S C 0.542 175.197 174.600 0.092 0.000 1.016 27 S CA -0.283 57.843 58.200 -0.124 0.000 0.976 27 S CB 0.238 63.398 63.200 -0.067 0.000 0.921 27 S HN 0.566 nan 8.310 nan 0.000 0.516 28 K N 0.485 120.882 120.400 -0.004 0.000 2.393 28 K HA 0.333 4.653 4.320 -0.001 0.000 0.193 28 K C -0.601 175.922 176.600 -0.129 0.000 1.026 28 K CA 0.116 56.410 56.287 0.012 0.000 1.064 28 K CB 0.205 32.765 32.500 0.100 0.000 0.833 28 K HN 0.236 nan 8.250 nan 0.000 0.521 29 L N 1.882 123.012 121.223 -0.154 0.000 2.341 29 L HA 0.354 4.694 4.340 -0.001 0.000 0.278 29 L C -0.176 176.623 176.870 -0.119 0.000 1.005 29 L CA -0.550 54.118 54.840 -0.286 0.000 0.818 29 L CB 1.461 43.305 42.059 -0.357 0.000 1.259 29 L HN 0.075 nan 8.230 nan 0.000 0.418 30 K N 1.326 121.549 120.400 -0.295 0.000 2.331 30 K HA 0.779 5.099 4.320 -0.001 0.000 0.238 30 K C -1.400 174.926 176.600 -0.457 0.000 1.058 30 K CA -0.673 55.461 56.287 -0.255 0.000 0.871 30 K CB 1.873 34.161 32.500 -0.353 0.000 1.292 30 K HN 0.136 nan 8.250 nan 0.000 0.470 31 F N -0.067 119.876 119.950 -0.012 0.000 2.532 31 F HA 0.534 5.061 4.527 -0.001 0.000 0.321 31 F C -0.751 175.037 175.800 -0.019 0.000 1.089 31 F CA -1.066 56.942 58.000 0.014 0.000 0.926 31 F CB 2.572 41.606 39.000 0.057 0.000 1.168 31 F HN 0.078 nan 8.300 nan 0.000 0.459 32 V N 1.947 121.941 119.914 0.134 0.000 2.686 32 V HA 0.240 4.360 4.120 -0.001 0.000 0.306 32 V C -0.748 175.335 176.094 -0.019 0.000 1.065 32 V CA -1.038 61.288 62.300 0.043 0.000 0.894 32 V CB 2.012 33.840 31.823 0.009 0.000 1.004 32 V HN 0.641 nan 8.190 nan 0.000 0.424 33 D N 3.750 124.084 120.400 -0.110 0.000 2.414 33 D HA 0.291 4.931 4.640 -0.001 0.000 0.242 33 D C -0.248 175.784 176.300 -0.446 0.000 1.129 33 D CA 0.463 54.254 54.000 -0.348 0.000 0.885 33 D CB 1.583 42.001 40.800 -0.636 0.000 1.198 33 D HN 0.321 nan 8.370 nan 0.000 0.437 34 I N 2.745 123.056 120.570 -0.432 0.000 2.321 34 I HA 0.035 4.205 4.170 -0.001 0.000 0.291 34 I C 0.330 176.147 176.117 -0.499 0.000 0.998 34 I CA -0.531 60.526 61.300 -0.405 0.000 1.227 34 I CB 0.857 38.616 38.000 -0.402 0.000 1.368 34 I HN 0.368 nan 8.210 nan 0.000 0.466 35 Y N 4.573 124.770 120.300 -0.172 0.000 2.466 35 Y HA 0.410 4.959 4.550 -0.001 0.000 0.272 35 Y C 1.259 177.074 175.900 -0.141 0.000 1.169 35 Y CA -0.138 57.882 58.100 -0.133 0.000 1.285 35 Y CB 0.439 38.844 38.460 -0.090 0.000 1.078 35 Y HN 0.639 nan 8.280 nan 0.000 0.523 36 G N -2.067 106.645 108.800 -0.148 0.000 2.325 36 G HA2 0.187 4.147 3.960 -0.001 0.000 0.297 36 G HA3 0.187 4.147 3.960 -0.001 0.000 0.297 36 G C -0.893 173.826 174.900 -0.301 0.000 1.448 36 G CA -0.842 44.192 45.100 -0.110 0.000 0.838 36 G HN -0.024 nan 8.290 nan 0.000 0.579 37 F N 0.648 120.638 119.950 0.068 0.000 2.678 37 F HA 0.227 4.754 4.527 -0.001 0.000 0.305 37 F C 1.434 177.226 175.800 -0.014 0.000 1.090 37 F CA -0.423 57.560 58.000 -0.028 0.000 1.272 37 F CB 0.437 39.378 39.000 -0.099 0.000 1.060 37 F HN 0.503 nan 8.300 nan 0.000 0.576 38 N N -0.124 118.666 118.700 0.150 0.000 2.444 38 N HA -0.028 4.711 4.740 -0.001 0.000 0.255 38 N C 0.688 176.269 175.510 0.119 0.000 1.255 38 N CA -0.081 53.040 53.050 0.119 0.000 0.933 38 N CB 0.342 38.885 38.487 0.093 0.000 1.143 38 N HN -0.138 nan 8.380 nan 0.000 0.453 39 N N 0.680 119.468 118.700 0.147 0.000 2.104 39 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 39 N C 0.431 176.041 175.510 0.166 0.000 1.024 39 N CA 1.249 54.432 53.050 0.221 0.000 0.853 39 N CB -0.478 38.108 38.487 0.164 0.000 1.008 39 N HN 0.601 nan 8.380 nan 0.000 0.424 40 D N 0.772 121.231 120.400 0.099 0.000 2.160 40 D HA -0.167 4.473 4.640 -0.001 0.000 0.189 40 D C 2.103 178.438 176.300 0.060 0.000 1.003 40 D CA 0.978 55.020 54.000 0.069 0.000 0.846 40 D CB -0.524 40.305 40.800 0.048 0.000 0.949 40 D HN 0.265 nan 8.370 nan 0.000 0.446 41 L N -0.248 121.002 121.223 0.045 0.000 2.131 41 L HA -0.026 4.314 4.340 -0.001 0.000 0.206 41 L C 2.481 179.341 176.870 -0.015 0.000 1.087 41 L CA 0.397 55.249 54.840 0.020 0.000 0.767 41 L CB -0.225 41.841 42.059 0.011 0.000 0.917 41 L HN 0.037 nan 8.230 nan 0.000 0.441 42 L N -0.547 120.653 121.223 -0.038 0.000 2.156 42 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 42 L C 1.893 178.720 176.870 -0.073 0.000 1.095 42 L CA 0.691 55.431 54.840 -0.166 0.000 0.770 42 L CB -0.536 41.300 42.059 -0.372 0.000 0.914 42 L HN 0.222 nan 8.230 nan 0.000 0.439 43 D N 0.061 120.531 120.400 0.116 0.000 2.311 43 D HA -0.164 4.475 4.640 -0.001 0.000 0.212 43 D C 2.055 178.410 176.300 0.091 0.000 0.972 43 D CA 1.206 55.314 54.000 0.180 0.000 0.887 43 D CB 0.020 40.915 40.800 0.159 0.000 0.915 43 D HN 0.377 nan 8.370 nan 0.000 0.497 44 M N -0.274 119.354 119.600 0.046 0.000 2.502 44 M HA 0.072 4.551 4.480 -0.001 0.000 0.243 44 M C 0.083 176.399 176.300 0.026 0.000 1.130 44 M CA 0.082 55.404 55.300 0.037 0.000 1.055 44 M CB 0.845 33.467 32.600 0.036 0.000 1.457 44 M HN -0.185 nan 8.290 nan 0.000 0.488 45 I N 2.795 123.366 120.570 0.002 0.000 2.471 45 I HA 0.213 4.383 4.170 -0.001 0.000 0.286 45 I C -2.020 174.105 176.117 0.013 0.000 1.079 45 I CA -2.709 58.585 61.300 -0.010 0.000 1.398 45 I CB -0.406 37.558 38.000 -0.059 0.000 1.403 45 I HN -0.111 nan 8.210 nan 0.000 0.530 46 P HA 0.134 nan 4.420 nan 0.000 0.269 46 P C -0.427 176.894 177.300 0.035 0.000 1.209 46 P CA -0.248 62.867 63.100 0.025 0.000 0.776 46 P CB 0.653 32.360 31.700 0.012 0.000 0.876 47 Q N 1.949 121.780 119.800 0.051 0.000 2.297 47 Q HA 0.474 4.813 4.340 -0.001 0.000 0.268 47 Q C -2.098 173.941 176.000 0.064 0.000 1.045 47 Q CA -1.726 54.119 55.803 0.071 0.000 0.861 47 Q CB 0.635 29.427 28.738 0.091 0.000 1.344 47 Q HN 0.416 nan 8.270 nan 0.000 0.452 48 P HA 0.223 nan 4.420 nan 0.000 0.286 48 P C -0.599 176.759 177.300 0.096 0.000 1.269 48 P CA -0.347 62.812 63.100 0.098 0.000 0.787 48 P CB 0.767 32.527 31.700 0.099 0.000 0.920 49 V N 4.418 124.411 119.914 0.132 0.000 2.555 49 V HA 0.013 4.133 4.120 -0.001 0.000 0.286 49 V C 1.467 177.656 176.094 0.159 0.000 1.044 49 V CA 0.119 62.511 62.300 0.153 0.000 1.026 49 V CB 1.032 32.984 31.823 0.215 0.000 0.981 49 V HN 0.554 nan 8.190 nan 0.000 0.480 50 Q N 3.041 122.892 119.800 0.085 0.000 2.392 50 Q HA 0.446 4.786 4.340 -0.001 0.000 0.219 50 Q C 0.453 176.461 176.000 0.014 0.000 0.895 50 Q CA 0.685 56.493 55.803 0.007 0.000 0.929 50 Q CB 1.176 29.921 28.738 0.013 0.000 1.077 50 Q HN 0.864 nan 8.270 nan 0.000 0.532 51 A N -0.276 122.675 122.820 0.219 0.000 2.601 51 A HA 0.616 4.936 4.320 -0.001 0.000 0.291 51 A C -1.464 176.362 177.584 0.404 0.000 1.075 51 A CA -0.535 51.719 52.037 0.361 0.000 0.671 51 A CB 1.371 20.491 19.000 0.200 0.000 1.277 51 A HN -0.083 nan 8.150 nan 0.000 0.417 52 V N 1.813 121.990 119.914 0.438 0.000 2.444 52 V HA 0.429 4.549 4.120 -0.001 0.000 0.294 52 V C -0.454 175.880 176.094 0.400 0.000 1.022 52 V CA -0.239 62.251 62.300 0.317 0.000 0.850 52 V CB 1.449 33.359 31.823 0.145 0.000 0.992 52 V HN 0.683 nan 8.190 nan 0.000 0.426 53 I N 5.303 126.082 120.570 0.350 0.000 2.331 53 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 53 I C -0.800 175.529 176.117 0.353 0.000 0.998 53 I CA -0.219 61.291 61.300 0.350 0.000 1.267 53 I CB 1.155 39.361 38.000 0.344 0.000 1.386 53 I HN 0.507 nan 8.210 nan 0.000 0.476 54 F N 7.952 127.989 119.950 0.146 0.000 2.520 54 F HA 0.655 5.181 4.527 -0.001 0.000 0.322 54 F C -1.428 174.362 175.800 -0.018 0.000 1.103 54 F CA -0.985 57.069 58.000 0.089 0.000 0.926 54 F CB 1.340 40.397 39.000 0.095 0.000 1.154 54 F HN 0.128 nan 8.300 nan 0.000 0.453 55 L N 7.571 128.448 121.223 -0.577 0.000 2.362 55 L HA 0.550 4.890 4.340 -0.001 0.000 0.275 55 L C -1.144 175.356 176.870 -0.618 0.000 0.998 55 L CA -0.732 53.720 54.840 -0.647 0.000 0.820 55 L CB 1.564 43.245 42.059 -0.630 0.000 1.270 55 L HN 0.622 nan 8.230 nan 0.000 0.415 56 Y N 2.022 121.964 120.300 -0.597 0.000 2.655 56 Y HA 0.953 5.502 4.550 -0.001 0.000 0.336 56 Y C -3.169 172.677 175.900 -0.090 0.000 1.154 56 Y CA -2.678 55.232 58.100 -0.318 0.000 1.055 56 Y CB 1.054 39.315 38.460 -0.331 0.000 1.295 56 Y HN 0.341 nan 8.280 nan 0.000 0.465 57 P HA 0.670 nan 4.420 nan 0.000 0.289 57 P C -1.176 176.142 177.300 0.031 0.000 1.300 57 P CA -0.557 62.527 63.100 -0.027 0.000 0.828 57 P CB 3.052 34.780 31.700 0.047 0.000 1.235 77 N N 2.264 120.513 118.700 -0.751 0.000 2.455 77 N HA 0.389 5.129 4.740 -0.001 0.000 0.280 77 N C -0.987 174.049 175.510 -0.790 0.000 1.055 77 N CA -0.035 52.609 53.050 -0.676 0.000 0.961 77 N CB 0.306 38.615 38.487 -0.296 0.000 1.121 77 N HN 0.469 nan 8.380 nan 0.000 0.476 78 F N 0.724 120.631 119.950 -0.072 0.000 2.520 78 F HA 0.332 4.859 4.527 -0.001 0.000 0.371 78 F C 0.773 176.565 175.800 -0.014 0.000 1.540 78 F CA -0.823 57.148 58.000 -0.049 0.000 1.091 78 F CB 0.350 39.303 39.000 -0.078 0.000 1.488 78 F HN 0.208 nan 8.300 nan 0.000 0.538 79 D N 1.573 122.043 120.400 0.116 0.000 2.221 79 D HA -0.183 4.456 4.640 -0.001 0.000 0.204 79 D C 1.526 177.896 176.300 0.116 0.000 0.982 79 D CA 1.693 55.753 54.000 0.101 0.000 0.857 79 D CB -0.000 40.827 40.800 0.046 0.000 0.934 79 D HN 0.693 nan 8.370 nan 0.000 0.475 80 N N 0.141 118.912 118.700 0.119 0.000 2.398 80 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 80 N C 0.629 176.229 175.510 0.151 0.000 1.122 80 N CA -0.088 53.032 53.050 0.116 0.000 0.866 80 N CB 0.653 39.192 38.487 0.087 0.000 0.970 80 N HN 0.030 nan 8.380 nan 0.000 0.462 81 V N -1.511 118.517 119.914 0.190 0.000 2.581 81 V HA 0.466 4.586 4.120 -0.001 0.000 0.303 81 V C -1.197 175.052 176.094 0.258 0.000 1.041 81 V CA -1.235 61.189 62.300 0.208 0.000 0.907 81 V CB 1.548 33.471 31.823 0.165 0.000 0.994 81 V HN 0.272 nan 8.190 nan 0.000 0.442 82 W N 6.382 127.759 121.300 0.128 0.000 2.331 82 W HA 0.673 5.333 4.660 -0.001 0.000 0.306 82 W C -1.266 175.439 176.519 0.310 0.000 1.162 82 W CA -0.788 56.655 57.345 0.164 0.000 1.232 82 W CB 1.278 30.788 29.460 0.083 0.000 1.235 82 W HN 0.690 nan 8.180 nan 0.000 0.479 83 F N 8.402 128.150 119.950 -0.336 0.000 2.551 83 F HA 0.639 5.166 4.527 -0.001 0.000 0.316 83 F C -1.389 174.117 175.800 -0.490 0.000 1.089 83 F CA -1.803 56.082 58.000 -0.191 0.000 0.915 83 F CB 1.155 40.023 39.000 -0.220 0.000 1.186 83 F HN 0.209 nan 8.300 nan 0.000 0.456 84 I N 5.756 125.769 120.570 -0.927 0.000 2.582 84 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 84 I C -1.189 174.379 176.117 -0.915 0.000 1.066 84 I CA -0.764 60.029 61.300 -0.845 0.000 1.053 84 I CB 1.316 38.998 38.000 -0.531 0.000 1.241 84 I HN 0.398 nan 8.210 nan 0.000 0.421 85 K N 5.692 125.694 120.400 -0.663 0.000 2.237 85 K HA 0.207 4.527 4.320 -0.001 0.000 0.270 85 K C -0.680 175.535 176.600 -0.643 0.000 1.015 85 K CA -0.183 55.711 56.287 -0.656 0.000 0.949 85 K CB 1.172 33.253 32.500 -0.699 0.000 0.976 85 K HN 0.622 nan 8.250 nan 0.000 0.472 86 Q N 2.484 121.936 119.800 -0.580 0.000 2.340 86 Q HA 0.159 4.499 4.340 -0.001 0.000 0.259 86 Q C -0.458 175.211 176.000 -0.552 0.000 0.964 86 Q CA -0.077 55.465 55.803 -0.434 0.000 0.900 86 Q CB 0.526 29.136 28.738 -0.214 0.000 1.228 86 Q HN 0.588 nan 8.270 nan 0.000 0.449 87 Y N 3.019 123.216 120.300 -0.172 0.000 2.462 87 Y HA 0.288 4.838 4.550 -0.001 0.000 0.253 87 Y C 0.165 175.946 175.900 -0.198 0.000 1.095 87 Y CA -0.255 57.754 58.100 -0.152 0.000 1.283 87 Y CB 1.112 39.496 38.460 -0.125 0.000 1.138 87 Y HN 0.452 nan 8.280 nan 0.000 0.522 88 I N 2.653 123.101 120.570 -0.203 0.000 2.330 88 I HA 0.284 4.454 4.170 -0.001 0.000 0.289 88 I C -2.547 173.384 176.117 -0.310 0.000 1.001 88 I CA -2.411 58.676 61.300 -0.356 0.000 1.193 88 I CB 1.238 38.735 38.000 -0.838 0.000 1.345 88 I HN -0.257 nan 8.210 nan 0.000 0.461 89 P HA 0.050 nan 4.420 nan 0.000 0.264 89 P C -0.177 177.092 177.300 -0.052 0.000 1.193 89 P CA 0.382 63.432 63.100 -0.083 0.000 0.763 89 P CB 0.246 31.930 31.700 -0.028 0.000 0.810 90 N N -0.017 118.687 118.700 0.006 0.000 2.863 90 N HA -0.172 4.567 4.740 -0.001 0.000 0.245 90 N C 0.749 176.302 175.510 0.072 0.000 1.001 90 N CA 1.598 54.698 53.050 0.084 0.000 0.901 90 N CB -2.084 36.494 38.487 0.152 0.000 1.124 90 N HN 0.559 nan 8.380 nan 0.000 0.582 91 S N -0.970 114.642 115.700 -0.146 0.000 2.603 91 S HA -0.000 4.469 4.470 -0.001 0.000 0.220 91 S C 2.209 176.740 174.600 -0.116 0.000 0.967 91 S CA 0.514 58.560 58.200 -0.256 0.000 0.920 91 S CB -0.833 61.806 63.200 -0.935 0.000 0.773 91 S HN 0.536 nan 8.310 nan 0.000 0.529 92 C N 0.538 119.800 119.300 -0.064 0.000 2.422 92 C HA 0.185 4.645 4.460 -0.001 0.000 0.279 92 C C 2.816 177.644 174.990 -0.270 0.000 1.305 92 C CA 0.139 59.114 59.018 -0.072 0.000 1.757 92 C CB -1.929 25.854 27.740 0.072 0.000 1.962 92 C HN 0.556 nan 8.230 nan 0.000 0.499 93 G N 0.841 109.289 108.800 -0.586 0.000 2.446 93 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 93 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 93 G C 1.719 176.372 174.900 -0.412 0.000 1.168 93 G CA 1.722 46.095 45.100 -1.212 0.000 0.771 93 G HN 0.523 nan 8.290 nan 0.000 0.551 94 T N 1.419 115.951 114.554 -0.036 0.000 2.777 94 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 94 T C 2.405 177.086 174.700 -0.030 0.000 1.040 94 T CA 0.709 62.884 62.100 0.125 0.000 1.141 94 T CB -0.106 69.006 68.868 0.407 0.000 0.868 94 T HN 0.089 nan 8.240 nan 0.000 0.444 95 I N 1.873 122.390 120.570 -0.089 0.000 2.194 95 I HA -0.207 3.963 4.170 -0.001 0.000 0.246 95 I C 2.896 178.969 176.117 -0.073 0.000 1.093 95 I CA 1.441 62.660 61.300 -0.137 0.000 1.355 95 I CB -1.549 36.370 38.000 -0.135 0.000 1.046 95 I HN 0.194 nan 8.210 nan 0.000 0.413 96 A N 0.442 123.252 122.820 -0.018 0.000 1.933 96 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 96 A C 2.215 179.812 177.584 0.022 0.000 1.175 96 A CA 1.279 53.371 52.037 0.093 0.000 0.628 96 A CB -0.560 18.515 19.000 0.126 0.000 0.814 96 A HN 0.301 nan 8.150 nan 0.000 0.444 97 L N -0.519 120.651 121.223 -0.087 0.000 2.131 97 L HA 0.022 4.361 4.340 -0.001 0.000 0.206 97 L C 2.434 179.166 176.870 -0.230 0.000 1.087 97 L CA 1.135 55.822 54.840 -0.255 0.000 0.767 97 L CB -1.159 40.782 42.059 -0.196 0.000 0.917 97 L HN 0.366 nan 8.230 nan 0.000 0.441 98 L N -1.382 119.805 121.223 -0.060 0.000 1.994 98 L HA -0.282 4.057 4.340 -0.001 0.000 0.208 98 L C 2.515 179.454 176.870 0.116 0.000 1.071 98 L CA 1.442 56.319 54.840 0.062 0.000 0.745 98 L CB -0.658 41.447 42.059 0.075 0.000 0.892 98 L HN 0.343 nan 8.230 nan 0.000 0.431 99 H N -1.105 118.103 119.070 0.229 0.000 2.387 99 H HA -0.223 4.333 4.556 -0.001 0.000 0.299 99 H C 1.995 177.384 175.328 0.102 0.000 1.099 99 H CA 1.325 57.545 56.048 0.287 0.000 1.315 99 H CB 0.135 30.042 29.762 0.242 0.000 1.380 99 H HN 0.147 nan 8.280 nan 0.000 0.513 100 L N -0.052 121.219 121.223 0.080 0.000 1.988 100 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 100 L C 1.587 178.448 176.870 -0.015 0.000 1.071 100 L CA 1.661 56.471 54.840 -0.051 0.000 0.744 100 L CB -0.688 41.191 42.059 -0.300 0.000 0.893 100 L HN 0.188 nan 8.230 nan 0.000 0.433 101 Y N 0.061 120.392 120.300 0.052 0.000 2.314 101 Y HA 0.130 4.679 4.550 -0.001 0.000 0.293 101 Y C 2.541 178.286 175.900 -0.258 0.000 1.129 101 Y CA 0.551 58.648 58.100 -0.005 0.000 1.201 101 Y CB -1.511 37.007 38.460 0.098 0.000 0.999 101 Y HN 0.253 nan 8.280 nan 0.000 0.541 102 G N -0.123 108.424 108.800 -0.421 0.000 2.448 102 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 102 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 102 G C 1.524 176.092 174.900 -0.554 0.000 1.127 102 G CA 0.870 45.217 45.100 -1.254 0.000 0.766 102 G HN 0.317 nan 8.290 nan 0.000 0.552 103 N N -0.179 118.435 118.700 -0.145 0.000 2.280 103 N HA 0.156 4.895 4.740 -0.001 0.000 0.192 103 N C 1.281 176.808 175.510 0.028 0.000 1.109 103 N CA 0.129 53.189 53.050 0.016 0.000 0.855 103 N CB 0.609 39.172 38.487 0.126 0.000 0.974 103 N HN 0.276 nan 8.380 nan 0.000 0.482 104 L N -0.055 121.194 121.223 0.044 0.000 2.857 104 L HA 0.272 4.612 4.340 -0.001 0.000 0.249 104 L C 1.960 178.886 176.870 0.093 0.000 1.172 104 L CA -0.094 54.830 54.840 0.141 0.000 0.980 104 L CB 0.331 42.573 42.059 0.305 0.000 1.299 104 L HN -0.100 nan 8.230 nan 0.000 0.535 105 R N 0.765 121.242 120.500 -0.039 0.000 2.119 105 R HA -0.201 4.139 4.340 -0.001 0.000 0.246 105 R C 1.806 178.073 176.300 -0.054 0.000 1.146 105 R CA 2.002 58.053 56.100 -0.082 0.000 0.962 105 R CB -0.150 30.032 30.300 -0.197 0.000 0.863 105 R HN 0.545 nan 8.270 nan 0.000 0.442 106 N N 0.133 118.797 118.700 -0.060 0.000 2.171 106 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 106 N C 1.656 177.079 175.510 -0.144 0.000 1.021 106 N CA 0.979 53.981 53.050 -0.079 0.000 0.854 106 N CB -0.108 38.339 38.487 -0.066 0.000 0.994 106 N HN 0.228 nan 8.380 nan 0.000 0.426 107 K N -0.090 120.194 120.400 -0.194 0.000 2.062 107 K HA 0.033 4.352 4.320 -0.001 0.000 0.205 107 K C -0.334 175.780 176.600 -0.811 0.000 1.051 107 K CA 0.883 56.876 56.287 -0.490 0.000 0.941 107 K CB 0.190 32.410 32.500 -0.465 0.000 0.719 107 K HN -0.023 nan 8.250 nan 0.000 0.440 108 F N 1.531 121.463 119.950 -0.031 0.000 2.532 108 F HA 0.302 4.829 4.527 -0.001 0.000 0.365 108 F C -0.571 175.195 175.800 -0.058 0.000 1.112 108 F CA -0.954 57.021 58.000 -0.041 0.000 1.082 108 F CB 1.407 40.385 39.000 -0.038 0.000 1.319 108 F HN -0.170 nan 8.300 nan 0.000 0.457 109 E N 2.630 122.862 120.200 0.053 0.000 2.390 109 E HA 0.371 4.721 4.350 -0.001 0.000 0.261 109 E C -0.530 176.078 176.600 0.014 0.000 1.076 109 E CA -0.534 55.877 56.400 0.017 0.000 0.905 109 E CB 1.140 30.837 29.700 -0.005 0.000 0.984 109 E HN 0.437 nan 8.360 nan 0.000 0.427 110 L N 2.300 123.530 121.223 0.011 0.000 2.418 110 L HA 0.111 4.450 4.340 -0.001 0.000 0.265 110 L C 0.010 176.877 176.870 -0.004 0.000 1.143 110 L CA -0.488 54.350 54.840 -0.003 0.000 0.809 110 L CB 0.454 42.546 42.059 0.056 0.000 1.124 110 L HN 0.401 nan 8.230 nan 0.000 0.456 111 D N 1.968 122.353 120.400 -0.025 0.000 2.493 111 D HA -0.011 4.629 4.640 -0.001 0.000 0.240 111 D C 0.143 176.442 176.300 -0.002 0.000 1.142 111 D CA 0.272 54.262 54.000 -0.018 0.000 0.872 111 D CB 0.386 41.166 40.800 -0.033 0.000 1.173 111 D HN 0.284 nan 8.370 nan 0.000 0.467 112 K N 1.868 122.270 120.400 0.004 0.000 2.448 112 K HA -0.069 4.251 4.320 -0.001 0.000 0.278 112 K C -0.009 176.597 176.600 0.010 0.000 1.009 112 K CA 0.057 56.351 56.287 0.012 0.000 0.995 112 K CB 0.374 32.880 32.500 0.011 0.000 0.917 112 K HN 0.359 nan 8.250 nan 0.000 0.481 113 D N 0.631 121.041 120.400 0.017 0.000 3.028 113 D HA -0.178 4.461 4.640 -0.001 0.000 0.207 113 D C -0.010 176.296 176.300 0.009 0.000 1.100 113 D CA 1.431 55.440 54.000 0.015 0.000 0.995 113 D CB -1.469 39.338 40.800 0.012 0.000 1.108 113 D HN 0.649 nan 8.370 nan 0.000 0.421 114 S N -0.897 114.804 115.700 0.002 0.000 2.641 114 S HA 0.402 4.872 4.470 -0.001 0.000 0.261 114 S C 1.725 176.317 174.600 -0.013 0.000 1.257 114 S CA -0.299 57.892 58.200 -0.014 0.000 0.983 114 S CB 1.710 64.890 63.200 -0.033 0.000 0.990 114 S HN -0.068 nan 8.310 nan 0.000 0.572 115 V N 0.829 120.724 119.914 -0.032 0.000 2.287 115 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 115 V C 2.359 178.420 176.094 -0.055 0.000 1.053 115 V CA 1.914 64.193 62.300 -0.035 0.000 1.027 115 V CB -1.102 30.691 31.823 -0.051 0.000 0.646 115 V HN 0.748 nan 8.190 nan 0.000 0.447 116 L N -0.280 120.881 121.223 -0.103 0.000 2.109 116 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 116 L C 2.338 179.159 176.870 -0.082 0.000 1.086 116 L CA 1.718 56.436 54.840 -0.203 0.000 0.760 116 L CB -0.558 41.406 42.059 -0.158 0.000 0.910 116 L HN 0.388 nan 8.230 nan 0.000 0.437 117 D N 0.144 120.566 120.400 0.036 0.000 2.123 117 D HA -0.229 4.411 4.640 -0.001 0.000 0.196 117 D C 1.671 178.026 176.300 0.091 0.000 0.992 117 D CA 1.434 55.498 54.000 0.106 0.000 0.833 117 D CB 0.141 40.980 40.800 0.064 0.000 0.954 117 D HN 0.179 nan 8.370 nan 0.000 0.455 118 D N -0.963 119.470 120.400 0.056 0.000 2.117 118 D HA -0.128 4.512 4.640 -0.001 0.000 0.198 118 D C 1.677 178.024 176.300 0.079 0.000 0.982 118 D CA 0.504 54.542 54.000 0.063 0.000 0.828 118 D CB -0.484 40.350 40.800 0.057 0.000 0.967 118 D HN 0.276 nan 8.370 nan 0.000 0.464 119 F N 0.600 120.489 119.950 -0.102 0.000 2.113 119 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 119 F C 1.912 177.697 175.800 -0.025 0.000 1.103 119 F CA 1.153 59.079 58.000 -0.122 0.000 1.248 119 F CB -0.386 38.451 39.000 -0.271 0.000 0.999 119 F HN -0.178 nan 8.300 nan 0.000 0.475 120 F N 1.028 120.980 119.950 0.002 0.000 2.171 120 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 120 F C 2.240 178.007 175.800 -0.054 0.000 1.090 120 F CA 1.299 59.255 58.000 -0.074 0.000 1.293 120 F CB -1.507 37.445 39.000 -0.080 0.000 1.013 120 F HN 0.028 nan 8.300 nan 0.000 0.486 121 N N 0.438 119.223 118.700 0.142 0.000 2.058 121 N HA -0.177 4.563 4.740 -0.001 0.000 0.191 121 N C 1.930 177.457 175.510 0.029 0.000 1.037 121 N CA 1.207 54.306 53.050 0.082 0.000 0.848 121 N CB -0.623 37.903 38.487 0.066 0.000 1.021 121 N HN 0.233 nan 8.380 nan 0.000 0.422 122 K N 0.892 121.282 120.400 -0.017 0.000 2.074 122 K HA -0.108 4.211 4.320 -0.001 0.000 0.209 122 K C 1.382 177.934 176.600 -0.081 0.000 1.048 122 K CA 1.466 57.726 56.287 -0.045 0.000 0.926 122 K CB 0.068 32.539 32.500 -0.047 0.000 0.713 122 K HN 0.207 nan 8.250 nan 0.000 0.444 123 V N -1.384 118.427 119.914 -0.171 0.000 3.596 123 V HA 0.081 4.200 4.120 -0.001 0.000 0.289 123 V C 1.330 177.440 176.094 0.027 0.000 1.336 123 V CA 0.568 62.787 62.300 -0.134 0.000 1.137 123 V CB -0.307 31.314 31.823 -0.336 0.000 0.966 123 V HN 0.202 nan 8.190 nan 0.000 0.428 124 N N 2.475 121.226 118.700 0.084 0.000 2.037 124 N HA -0.224 4.515 4.740 -0.001 0.000 0.196 124 N C 1.620 177.187 175.510 0.095 0.000 1.034 124 N CA 2.331 55.468 53.050 0.146 0.000 0.861 124 N CB -0.137 38.417 38.487 0.112 0.000 1.039 124 N HN 0.596 nan 8.380 nan 0.000 0.427 125 E N -0.488 119.743 120.200 0.052 0.000 2.502 125 E HA 0.026 4.376 4.350 -0.001 0.000 0.194 125 E C 0.160 176.771 176.600 0.020 0.000 1.062 125 E CA 0.238 56.659 56.400 0.036 0.000 0.867 125 E CB -0.119 29.598 29.700 0.028 0.000 0.888 125 E HN 0.557 nan 8.360 nan 0.000 0.510 126 M N 0.420 120.023 119.600 0.006 0.000 2.444 126 M HA 0.174 4.654 4.480 -0.001 0.000 0.319 126 M C 0.681 176.962 176.300 -0.032 0.000 1.183 126 M CA -0.625 54.668 55.300 -0.011 0.000 1.032 126 M CB 1.500 34.086 32.600 -0.023 0.000 1.569 126 M HN -0.189 nan 8.290 nan 0.000 0.468 127 S N 0.901 116.590 115.700 -0.018 0.000 2.600 127 S HA 0.362 4.831 4.470 -0.001 0.000 0.265 127 S C 1.073 175.637 174.600 -0.061 0.000 1.325 127 S CA -0.293 57.896 58.200 -0.018 0.000 1.002 127 S CB 0.986 64.198 63.200 0.020 0.000 0.921 127 S HN 0.769 nan 8.310 nan 0.000 0.554 128 A N 0.731 123.513 122.820 -0.064 0.000 2.024 128 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 128 A C 1.959 179.491 177.584 -0.087 0.000 1.164 128 A CA 1.827 53.772 52.037 -0.153 0.000 0.643 128 A CB -0.990 17.984 19.000 -0.044 0.000 0.806 128 A HN 0.897 nan 8.150 nan 0.000 0.451 129 E N -0.221 119.998 120.200 0.032 0.000 2.046 129 E HA -0.072 4.278 4.350 -0.001 0.000 0.190 129 E C 2.038 178.728 176.600 0.150 0.000 0.982 129 E CA 1.391 57.885 56.400 0.156 0.000 0.800 129 E CB -0.141 29.650 29.700 0.151 0.000 0.756 129 E HN 0.608 nan 8.360 nan 0.000 0.449 130 K N 0.242 120.681 120.400 0.064 0.000 2.057 130 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 130 K C 2.166 178.803 176.600 0.062 0.000 1.050 130 K CA 0.845 57.160 56.287 0.047 0.000 0.935 130 K CB -0.006 32.506 32.500 0.021 0.000 0.715 130 K HN -0.052 nan 8.250 nan 0.000 0.439 131 R N -0.099 120.415 120.500 0.024 0.000 2.112 131 R HA -0.168 4.172 4.340 -0.001 0.000 0.242 131 R C 2.459 178.853 176.300 0.156 0.000 1.137 131 R CA 1.707 57.837 56.100 0.050 0.000 0.944 131 R CB -0.811 29.431 30.300 -0.097 0.000 0.857 131 R HN 0.368 nan 8.270 nan 0.000 0.435 132 G N 0.618 109.478 108.800 0.099 0.000 2.469 132 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.219 132 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.219 132 G C 1.314 176.385 174.900 0.285 0.000 1.150 132 G CA 0.619 45.822 45.100 0.173 0.000 0.763 132 G HN 0.278 nan 8.290 nan 0.000 0.561 133 Q N -0.070 119.859 119.800 0.216 0.000 2.083 133 Q HA -0.028 4.311 4.340 -0.001 0.000 0.198 133 Q C 2.496 178.560 176.000 0.107 0.000 0.969 133 Q CA 0.734 56.585 55.803 0.079 0.000 0.838 133 Q CB -0.343 28.382 28.738 -0.022 0.000 0.900 133 Q HN 0.415 nan 8.270 nan 0.000 0.436 134 E N 0.868 121.160 120.200 0.152 0.000 2.171 134 E HA -0.165 4.185 4.350 -0.001 0.000 0.197 134 E C 2.006 178.771 176.600 0.276 0.000 0.997 134 E CA 0.507 57.038 56.400 0.217 0.000 0.810 134 E CB -0.118 29.738 29.700 0.261 0.000 0.738 134 E HN 0.157 nan 8.360 nan 0.000 0.467 135 L N 1.611 122.984 121.223 0.250 0.000 2.046 135 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 135 L C 2.011 178.939 176.870 0.096 0.000 1.077 135 L CA 1.787 56.681 54.840 0.090 0.000 0.747 135 L CB -0.393 41.658 42.059 -0.013 0.000 0.896 135 L HN -0.061 nan 8.230 nan 0.000 0.432 136 K N -0.315 120.134 120.400 0.083 0.000 2.089 136 K HA -0.197 4.123 4.320 -0.001 0.000 0.210 136 K C 1.393 178.067 176.600 0.124 0.000 1.048 136 K CA 1.705 58.046 56.287 0.090 0.000 0.926 136 K CB -0.349 32.175 32.500 0.041 0.000 0.714 136 K HN 0.456 nan 8.250 nan 0.000 0.448 137 N N 0.895 119.660 118.700 0.108 0.000 2.398 137 N HA -0.071 4.669 4.740 -0.001 0.000 0.188 137 N C 0.076 175.646 175.510 0.100 0.000 1.122 137 N CA 0.211 53.317 53.050 0.094 0.000 0.866 137 N CB -0.034 38.501 38.487 0.080 0.000 0.970 137 N HN 0.159 nan 8.380 nan 0.000 0.462 138 N N 1.473 120.242 118.700 0.114 0.000 2.469 138 N HA 0.054 4.794 4.740 -0.001 0.000 0.239 138 N C 0.778 176.325 175.510 0.061 0.000 1.053 138 N CA -0.039 53.062 53.050 0.084 0.000 0.937 138 N CB 1.084 39.596 38.487 0.041 0.000 1.163 138 N HN -0.185 nan 8.380 nan 0.000 0.509 139 K N 1.389 121.814 120.400 0.041 0.000 2.057 139 K HA 0.040 4.359 4.320 -0.001 0.000 0.206 139 K C 1.705 178.302 176.600 -0.005 0.000 1.050 139 K CA 1.121 57.414 56.287 0.010 0.000 0.935 139 K CB -0.055 32.448 32.500 0.004 0.000 0.715 139 K HN 0.356 nan 8.250 nan 0.000 0.439 140 S N 0.353 116.057 115.700 0.007 0.000 2.359 140 S HA -0.120 4.350 4.470 -0.001 0.000 0.224 140 S C 1.865 176.475 174.600 0.017 0.000 1.035 140 S CA 1.534 59.739 58.200 0.009 0.000 1.018 140 S CB -0.296 62.910 63.200 0.010 0.000 0.876 140 S HN 0.243 nan 8.310 nan 0.000 0.448 141 I N 1.048 121.620 120.570 0.005 0.000 2.286 141 I HA -0.125 4.045 4.170 -0.001 0.000 0.245 141 I C 2.671 178.802 176.117 0.024 0.000 1.104 141 I CA 1.041 62.363 61.300 0.036 0.000 1.397 141 I CB -0.326 37.654 38.000 -0.032 0.000 1.072 141 I HN 0.350 nan 8.210 nan 0.000 0.417 142 E N 1.435 121.588 120.200 -0.078 0.000 2.058 142 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 142 E C 1.830 178.291 176.600 -0.232 0.000 0.997 142 E CA 1.670 57.825 56.400 -0.408 0.000 0.801 142 E CB -0.069 29.467 29.700 -0.274 0.000 0.746 142 E HN 0.568 nan 8.360 nan 0.000 0.450 143 N N 0.047 118.683 118.700 -0.106 0.000 2.106 143 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 143 N C 2.159 177.678 175.510 0.014 0.000 1.029 143 N CA 0.831 53.846 53.050 -0.059 0.000 0.848 143 N CB -0.039 38.420 38.487 -0.046 0.000 1.007 143 N HN 0.125 nan 8.380 nan 0.000 0.423 144 L N 0.174 121.451 121.223 0.090 0.000 2.046 144 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 144 L C 2.434 179.376 176.870 0.121 0.000 1.077 144 L CA 1.282 56.261 54.840 0.233 0.000 0.747 144 L CB -0.632 41.665 42.059 0.397 0.000 0.896 144 L HN 0.345 nan 8.230 nan 0.000 0.432 145 H N -0.200 118.798 119.070 -0.120 0.000 2.289 145 H HA -0.258 4.297 4.556 -0.001 0.000 0.294 145 H C 1.882 176.878 175.328 -0.553 0.000 1.095 145 H CA 2.298 58.031 56.048 -0.526 0.000 1.256 145 H CB -0.021 29.452 29.762 -0.481 0.000 1.359 145 H HN 0.372 nan 8.280 nan 0.000 0.487 146 H N -0.339 118.629 119.070 -0.170 0.000 2.553 146 H HA 0.078 4.634 4.556 -0.001 0.000 0.269 146 H C 1.150 176.320 175.328 -0.264 0.000 1.011 146 H CA 0.719 56.651 56.048 -0.192 0.000 1.150 146 H CB 0.212 29.855 29.762 -0.198 0.000 1.339 146 H HN 0.595 nan 8.280 nan 0.000 0.604 147 E N -0.344 119.699 120.200 -0.262 0.000 2.479 147 E HA 0.058 4.407 4.350 -0.001 0.000 0.193 147 E C -0.369 175.582 176.600 -1.082 0.000 1.049 147 E CA 0.175 56.236 56.400 -0.565 0.000 0.870 147 E CB 0.443 29.802 29.700 -0.569 0.000 0.944 147 E HN 0.436 nan 8.360 nan 0.000 0.492 148 F N -0.205 119.512 119.950 -0.388 0.000 2.802 148 F HA 0.152 4.679 4.527 -0.000 0.000 0.346 148 F C 0.530 176.046 175.800 -0.473 0.000 1.229 148 F CA -1.018 56.729 58.000 -0.420 0.000 1.142 148 F CB -0.038 38.621 39.000 -0.568 0.000 1.146 148 F HN 0.043 nan 8.300 nan 0.000 0.510 149 C N -0.851 118.259 119.300 -0.317 0.000 2.365 149 C HA 0.936 5.396 4.460 -0.001 0.000 0.374 149 C C 1.244 176.153 174.990 -0.134 0.000 1.318 149 C CA -0.493 58.359 59.018 -0.278 0.000 2.239 149 C CB 0.367 27.960 27.740 -0.245 0.000 2.144 149 C HN 0.495 nan 8.230 nan 0.000 0.581 150 G N -0.392 108.366 108.800 -0.071 0.000 2.528 150 G HA2 0.487 4.447 3.960 -0.001 0.000 0.289 150 G HA3 0.487 4.447 3.960 -0.001 0.000 0.289 150 G C -0.641 174.245 174.900 -0.024 0.000 1.192 150 G CA -0.540 44.541 45.100 -0.033 0.000 0.921 150 G HN 0.962 nan 8.290 nan 0.000 0.512 151 Q N -1.459 118.330 119.800 -0.018 0.000 2.386 151 Q HA 0.270 4.609 4.340 -0.001 0.000 0.282 151 Q C -0.593 175.406 176.000 -0.002 0.000 1.050 151 Q CA 0.260 56.054 55.803 -0.015 0.000 0.918 151 Q CB 1.232 29.962 28.738 -0.013 0.000 1.266 151 Q HN 0.159 nan 8.270 nan 0.000 0.423 152 V N 2.665 122.577 119.914 -0.003 0.000 2.385 152 V HA 0.071 4.191 4.120 -0.001 0.000 0.277 152 V C -0.306 175.788 176.094 -0.000 0.000 1.012 152 V CA -0.373 61.931 62.300 0.006 0.000 0.832 152 V CB 1.221 33.052 31.823 0.013 0.000 1.028 152 V HN 0.783 nan 8.190 nan 0.000 0.436 153 E N 2.507 122.707 120.200 0.001 0.000 2.340 153 E HA 0.105 4.455 4.350 -0.001 0.000 0.194 153 E C 0.696 177.296 176.600 0.000 0.000 0.996 153 E CA 0.409 56.808 56.400 -0.002 0.000 0.869 153 E CB 0.332 30.031 29.700 -0.002 0.000 0.835 153 E HN 0.836 nan 8.360 nan 0.000 0.493 154 N N -1.030 117.673 118.700 0.005 0.000 3.106 154 N HA 0.048 4.787 4.740 -0.001 0.000 0.253 154 N C 0.323 175.839 175.510 0.011 0.000 1.506 154 N CA -0.646 52.407 53.050 0.006 0.000 0.876 154 N CB 0.578 39.069 38.487 0.005 0.000 1.452 154 N HN -0.075 nan 8.380 nan 0.000 0.542 155 R N -0.508 119.999 120.500 0.011 0.000 2.120 155 R HA -0.039 4.301 4.340 -0.001 0.000 0.234 155 R C -0.017 176.296 176.300 0.021 0.000 1.123 155 R CA 1.625 57.735 56.100 0.016 0.000 0.975 155 R CB -0.705 29.604 30.300 0.014 0.000 0.866 155 R HN 0.434 nan 8.270 nan 0.000 0.446 156 D N 1.576 121.987 120.400 0.018 0.000 2.203 156 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 156 D C 1.141 177.456 176.300 0.025 0.000 0.997 156 D CA 1.548 55.560 54.000 0.019 0.000 0.863 156 D CB -0.299 40.510 40.800 0.015 0.000 0.928 156 D HN 0.323 nan 8.370 nan 0.000 0.458 157 D N -0.463 119.952 120.400 0.025 0.000 2.348 157 D HA -0.035 4.605 4.640 -0.001 0.000 0.216 157 D C 2.035 178.363 176.300 0.047 0.000 0.970 157 D CA 0.437 54.455 54.000 0.030 0.000 0.889 157 D CB 0.181 40.995 40.800 0.023 0.000 0.912 157 D HN 0.492 nan 8.370 nan 0.000 0.524 158 I N -3.605 116.996 120.570 0.051 0.000 4.433 158 I HA 0.070 4.240 4.170 -0.001 0.000 0.322 158 I C 1.135 177.292 176.117 0.066 0.000 1.284 158 I CA -0.030 61.313 61.300 0.073 0.000 1.269 158 I CB 0.334 38.385 38.000 0.085 0.000 1.219 158 I HN -0.260 nan 8.210 nan 0.000 0.436 159 L N 1.576 122.827 121.223 0.046 0.000 2.446 159 L HA 0.102 4.442 4.340 -0.001 0.000 0.219 159 L C 1.868 178.757 176.870 0.031 0.000 1.116 159 L CA 1.335 56.198 54.840 0.038 0.000 0.844 159 L CB -0.791 41.285 42.059 0.028 0.000 0.970 159 L HN 0.309 nan 8.230 nan 0.000 0.457 160 D N 0.662 121.081 120.400 0.031 0.000 2.097 160 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 160 D C 1.431 177.744 176.300 0.023 0.000 0.989 160 D CA 1.574 55.589 54.000 0.024 0.000 0.827 160 D CB 0.188 41.002 40.800 0.023 0.000 0.966 160 D HN 0.073 nan 8.370 nan 0.000 0.456 161 V N -0.404 119.530 119.914 0.033 0.000 5.479 161 V HA -0.319 3.800 4.120 -0.001 0.000 0.289 161 V C 0.646 176.748 176.094 0.013 0.000 0.595 161 V CA 1.331 63.650 62.300 0.031 0.000 0.649 161 V CB -2.610 29.227 31.823 0.023 0.000 0.390 161 V HN 0.407 nan 8.190 nan 0.000 0.974 162 D N 0.022 120.429 120.400 0.012 0.000 2.197 162 D HA 0.046 4.685 4.640 -0.001 0.000 0.212 162 D C 0.868 177.150 176.300 -0.030 0.000 0.963 162 D CA 1.299 55.296 54.000 -0.005 0.000 0.864 162 D CB -0.534 40.268 40.800 0.003 0.000 1.009 162 D HN 0.685 nan 8.370 nan 0.000 0.479 163 T N 0.005 114.548 114.554 -0.019 0.000 2.898 163 T HA 0.161 4.511 4.350 -0.001 0.000 0.301 163 T C -0.248 174.442 174.700 -0.016 0.000 1.049 163 T CA -0.004 62.058 62.100 -0.064 0.000 1.095 163 T CB 0.778 69.616 68.868 -0.050 0.000 0.976 163 T HN 0.263 nan 8.240 nan 0.000 0.539 164 H N 0.961 119.844 119.070 -0.311 0.000 2.856 164 H HA 0.344 4.900 4.556 -0.001 0.000 0.355 164 H C -1.462 173.747 175.328 -0.197 0.000 1.079 164 H CA -0.777 55.130 56.048 -0.236 0.000 1.240 164 H CB 0.967 30.479 29.762 -0.416 0.000 1.701 164 H HN 0.503 nan 8.280 nan 0.000 0.527 165 F N 5.686 125.277 119.950 -0.599 0.000 2.404 165 F HA 0.354 4.881 4.527 -0.001 0.000 0.339 165 F C 0.654 176.164 175.800 -0.482 0.000 1.105 165 F CA -0.632 57.136 58.000 -0.386 0.000 1.087 165 F CB 1.059 39.940 39.000 -0.198 0.000 1.143 165 F HN 0.370 nan 8.300 nan 0.000 0.491 166 I N 1.006 121.581 120.570 0.008 0.000 3.074 166 I HA 0.847 5.017 4.170 -0.001 0.000 0.310 166 I C -1.851 174.323 176.117 0.095 0.000 1.153 166 I CA -1.168 60.156 61.300 0.041 0.000 0.993 166 I CB 2.231 40.279 38.000 0.079 0.000 1.237 166 I HN 0.369 nan 8.210 nan 0.000 0.443 167 V N 3.930 123.835 119.914 -0.015 0.000 2.789 167 V HA 0.607 4.727 4.120 -0.001 0.000 0.311 167 V C -1.522 174.479 176.094 -0.155 0.000 1.073 167 V CA -0.473 61.864 62.300 0.062 0.000 0.921 167 V CB 2.171 34.089 31.823 0.159 0.000 1.009 167 V HN 0.641 nan 8.190 nan 0.000 0.426 168 F N 5.916 125.981 119.950 0.191 0.000 2.444 168 F HA 0.744 5.271 4.527 -0.001 0.000 0.342 168 F C 0.198 176.210 175.800 0.352 0.000 1.121 168 F CA -0.692 57.452 58.000 0.240 0.000 0.997 168 F CB 1.976 41.077 39.000 0.169 0.000 1.130 168 F HN 0.513 nan 8.300 nan 0.000 0.454 169 V N 0.432 120.584 119.914 0.396 0.000 3.074 169 V HA 0.573 4.692 4.120 -0.001 0.000 0.314 169 V C -0.946 175.181 176.094 0.055 0.000 1.117 169 V CA -1.023 61.384 62.300 0.178 0.000 1.014 169 V CB 1.849 33.739 31.823 0.111 0.000 1.057 169 V HN 0.782 nan 8.190 nan 0.000 0.438 170 Q N 1.338 120.975 119.800 -0.273 0.000 2.314 170 Q HA 0.682 5.021 4.340 -0.001 0.000 0.259 170 Q C -1.488 174.480 176.000 -0.053 0.000 0.951 170 Q CA -0.508 55.175 55.803 -0.200 0.000 0.909 170 Q CB 1.379 29.850 28.738 -0.445 0.000 1.236 170 Q HN 0.819 nan 8.270 nan 0.000 0.444 171 I N 3.908 124.496 120.570 0.029 0.000 2.439 171 I HA 0.142 4.311 4.170 -0.001 0.000 0.285 171 I C -0.343 175.812 176.117 0.064 0.000 1.021 171 I CA -0.464 60.864 61.300 0.048 0.000 1.091 171 I CB 1.758 39.801 38.000 0.073 0.000 1.242 171 I HN 0.803 nan 8.210 nan 0.000 0.439 172 E N 4.694 124.931 120.200 0.062 0.000 2.199 172 E HA -0.280 4.070 4.350 -0.001 0.000 0.208 172 E C 1.093 177.776 176.600 0.138 0.000 1.310 172 E CA 0.734 57.185 56.400 0.084 0.000 0.709 172 E CB -1.004 28.745 29.700 0.082 0.000 1.127 172 E HN 1.183 nan 8.360 nan 0.000 0.354 173 G N -0.198 108.684 108.800 0.136 0.000 2.179 173 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.260 173 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.260 173 G C 0.200 175.248 174.900 0.247 0.000 0.977 173 G CA 0.738 45.971 45.100 0.220 0.000 0.641 173 G HN 0.294 nan 8.290 nan 0.000 0.533 174 K N 0.006 120.479 120.400 0.121 0.000 2.259 174 K HA 0.657 4.977 4.320 -0.001 0.000 0.252 174 K C 0.313 176.978 176.600 0.108 0.000 0.936 174 K CA -0.949 55.342 56.287 0.007 0.000 0.810 174 K CB 1.645 34.047 32.500 -0.164 0.000 1.143 174 K HN 0.145 nan 8.250 nan 0.000 0.427 175 I N 4.792 125.467 120.570 0.174 0.000 2.421 175 I HA 0.082 4.252 4.170 -0.001 0.000 0.291 175 I C -0.297 176.011 176.117 0.319 0.000 1.089 175 I CA -0.204 61.294 61.300 0.329 0.000 1.354 175 I CB 0.255 38.467 38.000 0.354 0.000 1.413 175 I HN 0.315 nan 8.210 nan 0.000 0.513 176 I N 6.869 127.616 120.570 0.295 0.000 2.330 176 I HA 0.230 4.400 4.170 -0.001 0.000 0.289 176 I C 0.405 176.639 176.117 0.195 0.000 1.001 176 I CA -0.405 61.017 61.300 0.204 0.000 1.193 176 I CB 1.304 39.372 38.000 0.115 0.000 1.345 176 I HN 0.621 nan 8.210 nan 0.000 0.461 177 E N 7.315 127.617 120.200 0.170 0.000 2.289 177 E HA 0.418 4.768 4.350 -0.001 0.000 0.278 177 E C -1.413 175.086 176.600 -0.168 0.000 1.032 177 E CA -0.442 55.872 56.400 -0.144 0.000 0.854 177 E CB 0.969 30.707 29.700 0.063 0.000 1.046 177 E HN 0.494 nan 8.360 nan 0.000 0.409 178 L N 4.783 125.862 121.223 -0.239 0.000 2.342 178 L HA 0.367 4.706 4.340 -0.001 0.000 0.276 178 L C -0.730 176.073 176.870 -0.112 0.000 0.997 178 L CA -0.753 53.948 54.840 -0.232 0.000 0.838 178 L CB 1.553 43.363 42.059 -0.415 0.000 1.224 178 L HN 0.482 nan 8.230 nan 0.000 0.416 179 D N 1.985 122.434 120.400 0.082 0.000 2.620 179 D HA 0.291 4.931 4.640 -0.001 0.000 0.252 179 D C 0.913 177.407 176.300 0.323 0.000 1.207 179 D CA -0.416 53.718 54.000 0.223 0.000 0.884 179 D CB 2.339 43.283 40.800 0.241 0.000 1.262 179 D HN 0.518 nan 8.370 nan 0.000 0.552 180 G N 2.918 111.882 108.800 0.273 0.000 2.509 180 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 180 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 180 G C 1.310 176.215 174.900 0.007 0.000 1.124 180 G CA 0.264 45.407 45.100 0.070 0.000 0.776 180 G HN 0.469 nan 8.290 nan 0.000 0.547 181 R N -0.135 120.414 120.500 0.081 0.000 2.236 181 R HA 0.119 4.459 4.340 -0.001 0.000 0.208 181 R C 0.792 177.099 176.300 0.013 0.000 1.036 181 R CA 0.416 56.515 56.100 -0.002 0.000 1.001 181 R CB 0.088 30.362 30.300 -0.043 0.000 0.896 181 R HN 0.266 nan 8.270 nan 0.000 0.464 182 K N 0.213 120.657 120.400 0.072 0.000 2.148 182 K HA 0.083 4.403 4.320 -0.001 0.000 0.239 182 K C 0.198 176.793 176.600 -0.007 0.000 1.018 182 K CA -0.618 55.659 56.287 -0.017 0.000 0.923 182 K CB 0.694 33.144 32.500 -0.084 0.000 1.117 182 K HN -0.173 nan 8.250 nan 0.000 0.477 183 D N 0.111 120.392 120.400 -0.199 0.000 2.234 183 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 183 D C 0.141 176.343 176.300 -0.164 0.000 0.962 183 D CA 1.313 55.231 54.000 -0.136 0.000 0.855 183 D CB -0.034 40.671 40.800 -0.158 0.000 0.951 183 D HN 0.549 nan 8.370 nan 0.000 0.500 184 H N -3.536 115.309 119.070 -0.375 0.000 2.990 184 H HA 0.542 5.098 4.556 -0.001 0.000 0.336 184 H C -2.988 171.573 175.328 -1.278 0.000 1.306 184 H CA -2.228 53.229 56.048 -0.985 0.000 1.118 184 H CB -0.030 29.371 29.762 -0.601 0.000 1.856 184 H HN -0.358 nan 8.280 nan 0.000 0.538 185 P HA 0.131 nan 4.420 nan 0.000 0.268 185 P C -0.486 176.658 177.300 -0.261 0.000 1.208 185 P CA -0.044 62.557 63.100 -0.832 0.000 0.777 185 P CB 0.460 31.695 31.700 -0.776 0.000 0.875 186 T N 1.661 116.123 114.554 -0.152 0.000 2.758 186 T HA 0.326 4.676 4.350 -0.001 0.000 0.285 186 T C -0.171 174.411 174.700 -0.197 0.000 0.981 186 T CA -0.446 61.587 62.100 -0.113 0.000 0.965 186 T CB 0.497 69.283 68.868 -0.137 0.000 0.927 186 T HN 0.001 nan 8.240 nan 0.000 0.448 187 V N 5.436 125.248 119.914 -0.170 0.000 2.383 187 V HA 0.226 4.346 4.120 -0.001 0.000 0.275 187 V C 0.759 176.686 176.094 -0.278 0.000 1.036 187 V CA -0.443 61.769 62.300 -0.147 0.000 0.889 187 V CB 0.651 32.426 31.823 -0.080 0.000 0.985 187 V HN 0.913 nan 8.190 nan 0.000 0.459 188 H N 3.375 122.459 119.070 0.023 0.000 2.276 188 H HA 0.257 4.812 4.556 -0.001 0.000 0.324 188 H C 0.698 176.000 175.328 -0.044 0.000 1.093 188 H CA 1.389 57.447 56.048 0.017 0.000 1.539 188 H CB 0.741 30.549 29.762 0.077 0.000 1.479 188 H HN 0.763 nan 8.280 nan 0.000 0.582 189 C N -0.801 118.551 119.300 0.085 0.000 3.323 189 C HA 0.580 5.040 4.460 -0.001 0.000 0.324 189 C C -0.227 174.710 174.990 -0.089 0.000 1.428 189 C CA -1.443 57.560 59.018 -0.026 0.000 1.368 189 C CB 0.187 27.973 27.740 0.077 0.000 1.731 189 C HN 0.130 nan 8.230 nan 0.000 0.455 190 F N 1.017 121.021 119.950 0.090 0.000 2.444 190 F HA 0.606 5.133 4.527 -0.001 0.000 0.331 190 F C 1.203 177.064 175.800 0.103 0.000 1.167 190 F CA 1.132 59.184 58.000 0.087 0.000 1.262 190 F CB 0.884 39.919 39.000 0.059 0.000 1.196 190 F HN 1.009 nan 8.300 nan 0.000 0.583 191 T N 0.652 115.401 114.554 0.326 0.000 2.693 191 T HA 0.475 4.825 4.350 -0.001 0.000 0.304 191 T C -1.699 173.128 174.700 0.213 0.000 1.471 191 T CA -0.894 61.355 62.100 0.248 0.000 0.993 191 T CB 1.062 70.099 68.868 0.281 0.000 1.554 191 T HN 0.742 nan 8.240 nan 0.000 0.496 192 N N -0.777 118.038 118.700 0.191 0.000 2.571 192 N HA 0.511 5.251 4.740 -0.001 0.000 0.273 192 N C 1.315 176.931 175.510 0.176 0.000 1.340 192 N CA -0.142 52.998 53.050 0.151 0.000 0.789 192 N CB 0.276 38.827 38.487 0.107 0.000 1.514 192 N HN 0.735 nan 8.380 nan 0.000 0.499 193 G N -0.296 108.580 108.800 0.127 0.000 2.547 193 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.221 193 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.221 193 G C 0.469 175.484 174.900 0.192 0.000 1.140 193 G CA 1.354 46.534 45.100 0.133 0.000 0.760 193 G HN 0.698 nan 8.290 nan 0.000 0.583 194 D N -0.059 120.439 120.400 0.163 0.000 2.234 194 D HA -0.008 4.632 4.640 -0.001 0.000 0.205 194 D C 1.988 178.432 176.300 0.239 0.000 0.962 194 D CA 0.685 54.788 54.000 0.172 0.000 0.855 194 D CB -0.250 40.612 40.800 0.103 0.000 0.951 194 D HN 0.455 nan 8.370 nan 0.000 0.500 195 N N -0.917 117.923 118.700 0.232 0.000 2.236 195 N HA 0.077 4.816 4.740 -0.001 0.000 0.196 195 N C 0.901 176.582 175.510 0.285 0.000 1.114 195 N CA -0.281 52.919 53.050 0.250 0.000 0.859 195 N CB 0.314 38.886 38.487 0.142 0.000 0.982 195 N HN -0.024 nan 8.380 nan 0.000 0.493 196 F N 1.743 121.785 119.950 0.153 0.000 2.102 196 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 196 F C 1.887 177.719 175.800 0.054 0.000 1.105 196 F CA 0.994 59.053 58.000 0.099 0.000 1.239 196 F CB -0.360 38.694 39.000 0.090 0.000 0.991 196 F HN -0.016 nan 8.300 nan 0.000 0.474 197 L N -0.124 120.980 121.223 -0.199 0.000 2.043 197 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 197 L C 2.009 178.617 176.870 -0.438 0.000 1.075 197 L CA 2.036 56.614 54.840 -0.437 0.000 0.752 197 L CB -1.280 40.552 42.059 -0.377 0.000 0.891 197 L HN 0.293 nan 8.230 nan 0.000 0.432 198 Y N -0.657 119.557 120.300 -0.143 0.000 2.243 198 Y HA -0.113 4.437 4.550 -0.001 0.000 0.293 198 Y C 2.458 178.263 175.900 -0.158 0.000 1.124 198 Y CA 1.120 59.159 58.100 -0.101 0.000 1.159 198 Y CB -0.638 37.797 38.460 -0.041 0.000 1.008 198 Y HN 0.183 nan 8.280 nan 0.000 0.527 199 D N -0.514 119.886 120.400 -0.000 0.000 2.149 199 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 199 D C 2.014 178.153 176.300 -0.268 0.000 0.990 199 D CA 1.896 55.846 54.000 -0.085 0.000 0.839 199 D CB -0.527 40.270 40.800 -0.006 0.000 0.948 199 D HN 0.293 nan 8.370 nan 0.000 0.460 200 T N -0.125 114.156 114.554 -0.455 0.000 2.777 200 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 200 T C 1.986 176.238 174.700 -0.746 0.000 1.040 200 T CA 1.373 63.044 62.100 -0.714 0.000 1.141 200 T CB -0.543 67.742 68.868 -0.971 0.000 0.868 200 T HN 0.259 nan 8.240 nan 0.000 0.444 201 G N 1.715 110.206 108.800 -0.515 0.000 2.418 201 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 201 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 201 G C 1.602 176.174 174.900 -0.548 0.000 1.158 201 G CA 0.690 45.467 45.100 -0.540 0.000 0.771 201 G HN 0.433 nan 8.290 nan 0.000 0.545 202 K N -0.053 120.149 120.400 -0.330 0.000 2.026 202 K HA 0.005 4.325 4.320 -0.001 0.000 0.208 202 K C 2.428 178.821 176.600 -0.344 0.000 1.048 202 K CA 1.066 57.196 56.287 -0.261 0.000 0.929 202 K CB -0.272 32.140 32.500 -0.146 0.000 0.713 202 K HN 0.329 nan 8.250 nan 0.000 0.439 203 I N 0.935 121.251 120.570 -0.422 0.000 2.163 203 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 203 I C 2.217 178.049 176.117 -0.474 0.000 1.085 203 I CA 1.341 62.377 61.300 -0.441 0.000 1.347 203 I CB -0.294 37.349 38.000 -0.594 0.000 1.044 203 I HN 0.098 nan 8.210 nan 0.000 0.408 204 I N 0.058 120.170 120.570 -0.763 0.000 2.179 204 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 204 I C 2.695 178.430 176.117 -0.636 0.000 1.088 204 I CA 1.245 62.011 61.300 -0.891 0.000 1.357 204 I CB -0.461 36.493 38.000 -1.744 0.000 1.051 204 I HN 0.273 nan 8.210 nan 0.000 0.409 205 Q N 0.545 119.975 119.800 -0.617 0.000 2.045 205 Q HA -0.249 4.091 4.340 -0.001 0.000 0.206 205 Q C 1.813 177.668 176.000 -0.241 0.000 0.991 205 Q CA 1.845 57.429 55.803 -0.364 0.000 0.851 205 Q CB -0.508 28.081 28.738 -0.249 0.000 0.911 205 Q HN 0.593 nan 8.270 nan 0.000 0.418 206 D N -0.004 120.257 120.400 -0.231 0.000 2.194 206 D HA -0.069 4.571 4.640 -0.001 0.000 0.204 206 D C 1.689 177.857 176.300 -0.220 0.000 0.964 206 D CA 0.672 54.565 54.000 -0.179 0.000 0.846 206 D CB 0.204 40.916 40.800 -0.147 0.000 0.962 206 D HN 0.102 nan 8.370 nan 0.000 0.490 207 K N -0.382 119.835 120.400 -0.305 0.000 2.314 207 K HA 0.076 4.396 4.320 -0.001 0.000 0.198 207 K C 1.352 177.468 176.600 -0.805 0.000 1.045 207 K CA 0.387 56.335 56.287 -0.564 0.000 0.988 207 K CB 0.318 32.381 32.500 -0.729 0.000 0.783 207 K HN 0.219 nan 8.250 nan 0.000 0.484 208 F N -0.782 119.013 119.950 -0.258 0.000 2.421 208 F HA 0.226 4.752 4.527 -0.001 0.000 0.270 208 F C 1.991 177.695 175.800 -0.159 0.000 0.894 208 F CA -0.331 57.531 58.000 -0.229 0.000 1.128 208 F CB -0.214 38.609 39.000 -0.294 0.000 1.011 208 F HN -0.249 nan 8.300 nan 0.000 0.788 209 I N 0.385 120.926 120.570 -0.048 0.000 2.202 209 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 209 I C 2.000 178.122 176.117 0.008 0.000 1.091 209 I CA 1.747 63.022 61.300 -0.042 0.000 1.368 209 I CB -0.164 37.741 38.000 -0.159 0.000 1.058 209 I HN 0.197 nan 8.210 nan 0.000 0.410 210 E N 0.609 120.783 120.200 -0.043 0.000 2.447 210 E HA -0.055 4.295 4.350 -0.001 0.000 0.195 210 E C 1.199 177.779 176.600 -0.033 0.000 1.028 210 E CA 0.110 56.493 56.400 -0.028 0.000 0.876 210 E CB 0.360 30.031 29.700 -0.048 0.000 0.885 210 E HN 0.095 nan 8.360 nan 0.000 0.500 211 K N 0.593 120.957 120.400 -0.059 0.000 3.001 211 K HA 0.173 4.492 4.320 -0.001 0.000 0.257 211 K C -1.757 174.833 176.600 -0.017 0.000 1.290 211 K CA -0.191 56.058 56.287 -0.063 0.000 1.252 211 K CB 0.042 32.462 32.500 -0.134 0.000 1.656 211 K HN 0.074 nan 8.250 nan 0.000 0.351 212 C N 1.445 120.755 119.300 0.016 0.000 3.050 212 C HA 0.294 4.754 4.460 -0.001 0.000 0.416 212 C C 0.445 175.467 174.990 0.053 0.000 0.994 212 C CA -0.788 58.261 59.018 0.052 0.000 1.222 212 C CB 0.981 28.776 27.740 0.093 0.000 1.612 212 C HN 0.653 nan 8.230 nan 0.000 0.550 213 K N 1.864 122.294 120.400 0.049 0.000 2.103 213 K HA 0.103 4.422 4.320 -0.001 0.000 0.204 213 K C 0.590 177.223 176.600 0.054 0.000 1.052 213 K CA 1.142 57.456 56.287 0.044 0.000 0.945 213 K CB -0.130 32.391 32.500 0.036 0.000 0.722 213 K HN 0.788 nan 8.250 nan 0.000 0.443 214 D N 0.105 120.545 120.400 0.067 0.000 2.398 214 D HA 0.023 4.663 4.640 -0.001 0.000 0.247 214 D C -0.608 175.747 176.300 0.092 0.000 1.227 214 D CA 0.029 54.073 54.000 0.073 0.000 0.980 214 D CB 0.679 41.525 40.800 0.075 0.000 1.106 214 D HN -0.103 nan 8.370 nan 0.000 0.493 215 D N 1.097 121.551 120.400 0.091 0.000 2.795 215 D HA 0.202 4.842 4.640 -0.001 0.000 0.335 215 D C -0.768 175.595 176.300 0.105 0.000 1.262 215 D CA -0.389 53.678 54.000 0.111 0.000 0.885 215 D CB -0.373 40.480 40.800 0.089 0.000 1.047 215 D HN 0.230 nan 8.370 nan 0.000 0.500 216 L N 0.962 122.262 121.223 0.129 0.000 2.456 216 L HA 0.424 4.764 4.340 -0.001 0.000 0.257 216 L C 0.613 177.556 176.870 0.122 0.000 1.162 216 L CA -0.887 54.018 54.840 0.108 0.000 0.808 216 L CB 0.812 42.938 42.059 0.113 0.000 1.136 216 L HN 0.083 nan 8.230 nan 0.000 0.466 217 R N 1.841 122.371 120.500 0.051 0.000 2.623 217 R HA 0.197 4.537 4.340 -0.001 0.000 0.271 217 R C -1.289 175.059 176.300 0.080 0.000 1.043 217 R CA 0.468 56.552 56.100 -0.026 0.000 1.083 217 R CB 0.117 30.384 30.300 -0.056 0.000 0.974 217 R HN 0.392 nan 8.270 nan 0.000 0.436 218 F N 0.723 120.701 119.950 0.046 0.000 2.599 218 F HA 0.702 5.229 4.527 -0.001 0.000 0.311 218 F C -0.871 174.927 175.800 -0.003 0.000 1.076 218 F CA -0.884 57.114 58.000 -0.003 0.000 0.937 218 F CB 1.633 40.710 39.000 0.127 0.000 1.282 218 F HN 0.607 nan 8.300 nan 0.000 0.460 219 S N 1.687 117.455 115.700 0.113 0.000 2.671 219 S HA 0.999 5.468 4.470 -0.001 0.000 0.299 219 S C -1.045 173.686 174.600 0.217 0.000 1.116 219 S CA -0.421 57.818 58.200 0.064 0.000 0.912 219 S CB 1.693 64.835 63.200 -0.096 0.000 1.130 219 S HN 1.894 nan 8.310 nan 0.000 0.501 220 A N 0.573 123.478 122.820 0.142 0.000 2.577 220 A HA 0.705 5.024 4.320 -0.001 0.000 0.297 220 A C -1.750 175.864 177.584 0.049 0.000 1.060 220 A CA -0.722 51.445 52.037 0.217 0.000 0.697 220 A CB 0.853 20.098 19.000 0.408 0.000 1.281 220 A HN 0.831 nan 8.150 nan 0.000 0.402 221 L N 1.209 122.503 121.223 0.119 0.000 2.381 221 L HA 0.832 5.171 4.340 -0.001 0.000 0.268 221 L C 0.438 177.396 176.870 0.148 0.000 0.997 221 L CA -0.617 54.294 54.840 0.118 0.000 0.818 221 L CB 2.232 44.426 42.059 0.225 0.000 1.310 221 L HN 0.922 nan 8.230 nan 0.000 0.416 222 A N 2.177 125.047 122.820 0.082 0.000 2.301 222 A HA 0.755 5.074 4.320 -0.001 0.000 0.312 222 A C -0.538 177.062 177.584 0.027 0.000 1.182 222 A CA -0.510 51.565 52.037 0.064 0.000 0.826 222 A CB 0.936 19.940 19.000 0.006 0.000 1.134 222 A HN 0.412 nan 8.150 nan 0.000 0.501 223 V N 4.225 124.133 119.914 -0.010 0.000 2.370 223 V HA 0.510 4.629 4.120 -0.001 0.000 0.279 223 V C 0.181 176.172 176.094 -0.172 0.000 1.029 223 V CA -0.095 62.070 62.300 -0.226 0.000 0.870 223 V CB 0.363 32.043 31.823 -0.238 0.000 0.984 223 V HN 0.811 nan 8.190 nan 0.000 0.451 224 I N 2.848 123.276 120.570 -0.236 0.000 3.145 224 I HA 0.776 4.946 4.170 -0.001 0.000 0.313 224 I C -2.926 173.058 176.117 -0.222 0.000 1.122 224 I CA -3.084 58.121 61.300 -0.158 0.000 0.987 224 I CB 2.661 40.613 38.000 -0.080 0.000 1.236 224 I HN 0.308 nan 8.210 nan 0.000 0.453 225 P HA 0.104 nan 4.420 nan 0.000 0.269 225 P C -0.098 177.147 177.300 -0.091 0.000 1.209 225 P CA -0.070 62.963 63.100 -0.112 0.000 0.776 225 P CB 0.494 32.238 31.700 0.073 0.000 0.876 226 N N 2.170 120.820 118.700 -0.083 0.000 2.216 226 N HA -0.154 4.585 4.740 -0.001 0.000 0.183 226 N C 0.310 175.801 175.510 -0.031 0.000 1.017 226 N CA 0.717 53.721 53.050 -0.076 0.000 0.861 226 N CB -0.035 38.433 38.487 -0.032 0.000 0.986 226 N HN 0.532 nan 8.380 nan 0.000 0.428 227 D N 0.000 120.407 120.400 0.012 0.000 6.856 227 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 227 D CA 0.000 54.014 54.000 0.022 0.000 0.868 227 D CB 0.000 40.809 40.800 0.015 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683