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 3efe_1_E DATA FIRST_RESID 3 DATA SEQUENCE TKKAFLYVFN TMSDWEYGYL IAELNSGRYF KKDLAPLKVI TVGANKEMIT DATA SEQUENCE TMGGLRIKPD ISLDECTLES KDLLILPGGT TWSEEIHQPI LERIGQALKI DATA SEQUENCE GTIVAAICGA TDALANMGYL DTRKHTSNNL EYTKMVCPNY KGEKFYELGP DATA SEQUENCE AVSDANLVTA SGIAPLEFAM EVLKKIDVFT LDALHSWYNL NKTHKPEYFF DATA SEQUENCE QLMNSINK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.681 174.700 -0.032 0.000 1.109 3 T CA 0.000 62.081 62.100 -0.033 0.000 1.349 3 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 4 K N 2.250 122.634 120.400 -0.028 0.000 2.447 4 K HA 0.384 4.704 4.320 -0.001 0.000 0.205 4 K C -0.143 176.422 176.600 -0.058 0.000 1.059 4 K CA 0.120 56.392 56.287 -0.026 0.000 1.065 4 K CB 0.907 33.399 32.500 -0.013 0.000 0.885 4 K HN 0.578 nan 8.250 nan 0.000 0.545 5 K N 0.076 120.414 120.400 -0.102 0.000 2.535 5 K HA 0.651 4.970 4.320 -0.001 0.000 0.251 5 K C -1.253 175.149 176.600 -0.329 0.000 0.942 5 K CA -0.694 55.447 56.287 -0.242 0.000 0.798 5 K CB 2.538 34.876 32.500 -0.270 0.000 1.267 5 K HN -0.056 nan 8.250 nan 0.000 0.434 6 A N 2.883 125.447 122.820 -0.427 0.000 2.342 6 A HA 0.845 5.164 4.320 -0.001 0.000 0.323 6 A C -1.338 175.916 177.584 -0.550 0.000 1.125 6 A CA -0.573 51.267 52.037 -0.329 0.000 0.785 6 A CB 0.372 19.293 19.000 -0.132 0.000 1.221 6 A HN 0.548 nan 8.150 nan 0.000 0.463 7 F N 0.768 120.739 119.950 0.034 0.000 2.546 7 F HA 0.647 5.174 4.527 -0.000 0.000 0.320 7 F C -0.337 175.499 175.800 0.061 0.000 1.076 7 F CA -0.826 57.200 58.000 0.044 0.000 0.928 7 F CB 2.271 41.301 39.000 0.049 0.000 1.189 7 F HN 0.433 nan 8.300 nan 0.000 0.465 8 L N 3.366 124.744 121.223 0.258 0.000 2.372 8 L HA 0.476 4.815 4.340 -0.001 0.000 0.274 8 L C -1.378 175.613 176.870 0.201 0.000 0.988 8 L CA -0.690 54.251 54.840 0.168 0.000 0.833 8 L CB 0.680 42.749 42.059 0.016 0.000 1.236 8 L HN 0.530 nan 8.230 nan 0.000 0.410 9 Y N 5.492 125.860 120.300 0.113 0.000 2.677 9 Y HA 0.381 4.930 4.550 -0.001 0.000 0.335 9 Y C -0.093 175.883 175.900 0.127 0.000 1.162 9 Y CA 0.191 58.370 58.100 0.131 0.000 1.483 9 Y CB 0.472 39.038 38.460 0.177 0.000 1.209 9 Y HN 0.477 nan 8.280 nan 0.000 0.528 10 V N 6.049 125.783 119.914 -0.300 0.000 2.667 10 V HA 0.885 5.005 4.120 -0.001 0.000 0.308 10 V C -0.965 174.848 176.094 -0.467 0.000 1.048 10 V CA -1.012 61.052 62.300 -0.394 0.000 0.928 10 V CB 1.498 33.155 31.823 -0.277 0.000 1.004 10 V HN 0.753 nan 8.190 nan 0.000 0.444 11 F N -0.008 119.653 119.950 -0.482 0.000 2.746 11 F HA 0.539 5.065 4.527 -0.001 0.000 0.311 11 F C -0.829 174.849 175.800 -0.204 0.000 1.135 11 F CA -1.339 56.435 58.000 -0.376 0.000 0.954 11 F CB 0.574 39.305 39.000 -0.449 0.000 1.276 11 F HN 0.571 nan 8.300 nan 0.000 0.440 12 N N 0.676 119.358 118.700 -0.030 0.000 2.407 12 N HA 0.295 5.034 4.740 -0.001 0.000 0.250 12 N C 0.604 176.078 175.510 -0.060 0.000 1.236 12 N CA 1.494 54.508 53.050 -0.061 0.000 0.879 12 N CB 0.528 39.015 38.487 0.000 0.000 1.088 12 N HN 1.020 nan 8.380 nan 0.000 0.450 13 T N 0.073 114.562 114.554 -0.108 0.000 6.974 13 T HA -0.248 4.102 4.350 -0.001 0.000 0.287 13 T C 0.179 174.778 174.700 -0.169 0.000 2.146 13 T CA 1.136 63.196 62.100 -0.066 0.000 3.451 13 T CB -1.645 67.259 68.868 0.061 0.000 1.630 13 T HN 0.651 nan 8.240 nan 0.000 1.173 14 M N 1.343 120.608 119.600 -0.558 0.000 2.240 14 M HA 0.362 4.842 4.480 -0.001 0.000 0.346 14 M C 0.151 176.323 176.300 -0.214 0.000 1.236 14 M CA 0.545 55.481 55.300 -0.606 0.000 0.986 14 M CB 0.364 32.340 32.600 -1.040 0.000 1.786 14 M HN 0.136 nan 8.290 nan 0.000 0.457 15 S N 3.190 118.749 115.700 -0.235 0.000 2.400 15 S HA 0.115 4.584 4.470 -0.001 0.000 0.295 15 S C 0.150 174.339 174.600 -0.686 0.000 1.113 15 S CA -0.670 57.199 58.200 -0.551 0.000 1.064 15 S CB 0.568 63.095 63.200 -1.121 0.000 0.990 15 S HN 0.764 nan 8.310 nan 0.000 0.502 16 D N 1.965 122.129 120.400 -0.394 0.000 2.203 16 D HA -0.197 4.443 4.640 -0.001 0.000 0.199 16 D C 1.474 177.335 176.300 -0.731 0.000 0.997 16 D CA 1.499 55.175 54.000 -0.540 0.000 0.863 16 D CB -0.143 40.584 40.800 -0.122 0.000 0.928 16 D HN 0.924 nan 8.370 nan 0.000 0.458 17 W N 1.078 122.151 121.300 -0.378 0.000 2.800 17 W HA 0.215 4.874 4.660 -0.001 0.000 0.249 17 W C 1.298 177.689 176.519 -0.213 0.000 1.294 17 W CA -0.021 57.159 57.345 -0.275 0.000 1.402 17 W CB -0.289 29.089 29.460 -0.135 0.000 1.126 17 W HN -0.102 nan 8.180 nan 0.000 0.652 18 E N -0.085 119.634 120.200 -0.800 0.000 2.230 18 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 18 E C 1.360 177.918 176.600 -0.069 0.000 0.987 18 E CA 1.361 57.477 56.400 -0.474 0.000 0.841 18 E CB -0.241 29.081 29.700 -0.630 0.000 0.783 18 E HN 0.642 nan 8.360 nan 0.000 0.481 19 Y N -3.249 117.064 120.300 0.021 0.000 2.430 19 Y HA 0.482 5.032 4.550 -0.001 0.000 0.254 19 Y C 1.985 177.979 175.900 0.155 0.000 1.088 19 Y CA 0.016 58.212 58.100 0.159 0.000 1.267 19 Y CB -0.674 37.848 38.460 0.103 0.000 1.204 19 Y HN -0.122 nan 8.280 nan 0.000 0.515 20 G N 0.853 109.598 108.800 -0.091 0.000 2.442 20 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.219 20 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.219 20 G C 1.116 176.070 174.900 0.091 0.000 1.141 20 G CA 1.438 46.529 45.100 -0.015 0.000 0.763 20 G HN 0.429 nan 8.290 nan 0.000 0.554 21 Y N -0.229 120.209 120.300 0.229 0.000 2.114 21 Y HA -0.024 4.525 4.550 -0.001 0.000 0.284 21 Y C 2.639 178.722 175.900 0.305 0.000 1.143 21 Y CA 0.968 59.267 58.100 0.331 0.000 1.135 21 Y CB -0.879 37.839 38.460 0.430 0.000 0.980 21 Y HN 0.168 nan 8.280 nan 0.000 0.499 22 L N 0.774 122.261 121.223 0.440 0.000 1.970 22 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 22 L C 2.282 179.272 176.870 0.201 0.000 1.071 22 L CA 1.996 56.988 54.840 0.254 0.000 0.751 22 L CB -1.275 40.921 42.059 0.229 0.000 0.889 22 L HN 0.395 nan 8.230 nan 0.000 0.432 23 I N -2.483 118.224 120.570 0.229 0.000 2.315 23 I HA -0.104 4.065 4.170 -0.001 0.000 0.248 23 I C 2.381 178.571 176.117 0.121 0.000 1.117 23 I CA 1.517 62.914 61.300 0.161 0.000 1.404 23 I CB -1.055 37.047 38.000 0.170 0.000 1.071 23 I HN 0.160 nan 8.210 nan 0.000 0.419 24 A N 1.080 123.986 122.820 0.145 0.000 1.902 24 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 24 A C 2.280 179.903 177.584 0.064 0.000 1.181 24 A CA 1.747 53.843 52.037 0.097 0.000 0.623 24 A CB -0.522 18.550 19.000 0.120 0.000 0.818 24 A HN 0.523 nan 8.150 nan 0.000 0.443 25 E N 0.026 120.304 120.200 0.130 0.000 2.076 25 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 25 E C 2.121 178.789 176.600 0.112 0.000 0.979 25 E CA 0.709 57.182 56.400 0.122 0.000 0.807 25 E CB -0.461 29.351 29.700 0.187 0.000 0.761 25 E HN 0.662 nan 8.360 nan 0.000 0.454 26 L N 1.374 122.687 121.223 0.149 0.000 1.994 26 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 26 L C 2.518 179.363 176.870 -0.042 0.000 1.071 26 L CA 1.260 56.210 54.840 0.184 0.000 0.745 26 L CB -0.536 41.611 42.059 0.146 0.000 0.892 26 L HN 0.168 nan 8.230 nan 0.000 0.431 27 N N -0.224 118.449 118.700 -0.045 0.000 2.216 27 N HA -0.168 4.571 4.740 -0.001 0.000 0.183 27 N C 2.050 177.467 175.510 -0.156 0.000 1.017 27 N CA 1.520 54.522 53.050 -0.081 0.000 0.861 27 N CB 0.171 38.636 38.487 -0.036 0.000 0.986 27 N HN 0.348 nan 8.380 nan 0.000 0.428 28 S N -0.319 115.276 115.700 -0.175 0.000 2.402 28 S HA 0.013 4.482 4.470 -0.001 0.000 0.229 28 S C 1.621 175.985 174.600 -0.394 0.000 1.021 28 S CA 1.359 59.423 58.200 -0.227 0.000 0.974 28 S CB -0.755 62.329 63.200 -0.193 0.000 0.800 28 S HN 0.484 nan 8.310 nan 0.000 0.484 29 G N 2.648 111.037 108.800 -0.684 0.000 2.203 29 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.263 29 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.263 29 G C 0.886 175.317 174.900 -0.782 0.000 1.012 29 G CA 0.796 45.063 45.100 -1.388 0.000 0.749 29 G HN 0.871 nan 8.290 nan 0.000 0.512 30 R N -1.627 118.581 120.500 -0.487 0.000 2.092 30 R HA -0.008 4.331 4.340 -0.001 0.000 0.231 30 R C 1.428 177.619 176.300 -0.181 0.000 1.119 30 R CA 1.584 57.469 56.100 -0.358 0.000 0.970 30 R CB -0.216 29.782 30.300 -0.503 0.000 0.864 30 R HN 0.402 nan 8.270 nan 0.000 0.440 31 Y N 0.371 120.532 120.300 -0.232 0.000 2.571 31 Y HA 0.368 4.917 4.550 -0.001 0.000 0.275 31 Y C 0.064 175.550 175.900 -0.690 0.000 1.179 31 Y CA -2.028 55.779 58.100 -0.489 0.000 1.242 31 Y CB -0.577 37.478 38.460 -0.674 0.000 1.126 31 Y HN -0.104 nan 8.280 nan 0.000 0.524 32 F N 2.026 121.747 119.950 -0.381 0.000 2.490 32 F HA 0.084 4.611 4.527 -0.001 0.000 0.336 32 F C 1.235 176.950 175.800 -0.141 0.000 1.178 32 F CA -0.868 57.005 58.000 -0.212 0.000 1.301 32 F CB 0.738 39.704 39.000 -0.056 0.000 1.175 32 F HN -0.041 nan 8.300 nan 0.000 0.593 33 K N 1.907 122.340 120.400 0.054 0.000 2.156 33 K HA 0.076 4.396 4.320 -0.001 0.000 0.242 33 K C 0.887 177.521 176.600 0.058 0.000 1.033 33 K CA -0.628 55.678 56.287 0.030 0.000 0.878 33 K CB 0.576 33.079 32.500 0.005 0.000 1.057 33 K HN 0.657 nan 8.250 nan 0.000 0.505 34 K N -0.021 120.400 120.400 0.034 0.000 2.052 34 K HA -0.241 4.078 4.320 -0.001 0.000 0.215 34 K C 0.153 176.776 176.600 0.039 0.000 1.053 34 K CA 2.461 58.767 56.287 0.032 0.000 0.934 34 K CB -0.032 32.480 32.500 0.020 0.000 0.717 34 K HN 0.682 nan 8.250 nan 0.000 0.450 35 D N -0.341 120.085 120.400 0.043 0.000 2.563 35 D HA 0.084 4.724 4.640 -0.001 0.000 0.237 35 D C -0.947 175.388 176.300 0.059 0.000 1.282 35 D CA -0.301 53.724 54.000 0.041 0.000 0.816 35 D CB 0.376 41.191 40.800 0.026 0.000 1.066 35 D HN 0.054 nan 8.370 nan 0.000 0.501 36 L N 1.777 123.057 121.223 0.095 0.000 2.418 36 L HA 0.400 4.739 4.340 -0.001 0.000 0.274 36 L C 0.243 177.230 176.870 0.196 0.000 1.135 36 L CA -0.389 54.535 54.840 0.140 0.000 0.870 36 L CB 0.373 42.523 42.059 0.152 0.000 1.154 36 L HN -0.017 nan 8.230 nan 0.000 0.462 37 A N 7.085 129.985 122.820 0.133 0.000 2.407 37 A HA 0.569 4.888 4.320 -0.001 0.000 0.248 37 A C -2.191 175.454 177.584 0.102 0.000 1.082 37 A CA -1.193 50.889 52.037 0.075 0.000 0.785 37 A CB -0.679 18.343 19.000 0.036 0.000 1.020 37 A HN 0.699 nan 8.150 nan 0.000 0.489 38 P HA 0.053 nan 4.420 nan 0.000 0.266 38 P C -0.628 176.668 177.300 -0.008 0.000 1.186 38 P CA 0.091 63.048 63.100 -0.237 0.000 0.767 38 P CB 0.234 31.790 31.700 -0.240 0.000 0.820 39 L N 3.503 124.762 121.223 0.060 0.000 2.353 39 L HA 0.208 4.548 4.340 -0.001 0.000 0.269 39 L C 0.131 176.997 176.870 -0.007 0.000 1.085 39 L CA -0.293 54.606 54.840 0.098 0.000 0.938 39 L CB -0.447 41.740 42.059 0.214 0.000 1.312 39 L HN 0.121 nan 8.230 nan 0.000 0.429 40 K N 3.199 123.569 120.400 -0.050 0.000 2.451 40 K HA 0.161 4.481 4.320 -0.001 0.000 0.280 40 K C -0.569 175.975 176.600 -0.093 0.000 1.020 40 K CA -0.207 56.040 56.287 -0.067 0.000 1.008 40 K CB 1.151 33.612 32.500 -0.064 0.000 0.917 40 K HN 0.301 nan 8.250 nan 0.000 0.478 41 V N 5.883 125.758 119.914 -0.065 0.000 2.368 41 V HA 0.167 4.286 4.120 -0.001 0.000 0.266 41 V C 0.357 176.425 176.094 -0.043 0.000 1.045 41 V CA -0.557 61.707 62.300 -0.061 0.000 0.899 41 V CB 0.388 32.203 31.823 -0.013 0.000 1.006 41 V HN 0.523 nan 8.190 nan 0.000 0.470 42 I N 5.009 125.546 120.570 -0.056 0.000 2.371 42 I HA 0.231 4.400 4.170 -0.001 0.000 0.290 42 I C 0.968 177.176 176.117 0.151 0.000 1.028 42 I CA 0.182 61.518 61.300 0.060 0.000 1.345 42 I CB 1.634 39.705 38.000 0.119 0.000 1.407 42 I HN 0.706 nan 8.210 nan 0.000 0.501 43 T N 4.207 118.814 114.554 0.089 0.000 2.794 43 T HA 0.434 4.783 4.350 -0.001 0.000 0.296 43 T C -0.352 174.410 174.700 0.103 0.000 0.949 43 T CA -0.688 61.451 62.100 0.065 0.000 1.101 43 T CB 1.320 70.178 68.868 -0.016 0.000 0.905 43 T HN 0.370 nan 8.240 nan 0.000 0.516 44 V N 3.440 123.431 119.914 0.128 0.000 2.409 44 V HA 0.821 4.940 4.120 -0.001 0.000 0.291 44 V C 0.349 176.508 176.094 0.108 0.000 1.020 44 V CA -0.125 62.250 62.300 0.125 0.000 0.848 44 V CB 1.048 32.938 31.823 0.111 0.000 0.990 44 V HN 1.245 nan 8.190 nan 0.000 0.430 45 G N 3.846 112.680 108.800 0.056 0.000 2.535 45 G HA2 0.579 4.539 3.960 -0.001 0.000 0.303 45 G HA3 0.579 4.539 3.960 -0.001 0.000 0.303 45 G C 0.882 175.875 174.900 0.155 0.000 1.237 45 G CA -0.148 44.960 45.100 0.013 0.000 0.986 45 G HN 1.383 nan 8.290 nan 0.000 0.494 46 A N -0.203 122.711 122.820 0.157 0.000 1.968 46 A HA 0.130 4.450 4.320 -0.001 0.000 0.217 46 A C 1.245 178.885 177.584 0.093 0.000 1.169 46 A CA 1.855 54.011 52.037 0.197 0.000 0.638 46 A CB -0.583 18.527 19.000 0.183 0.000 0.812 46 A HN 0.860 nan 8.150 nan 0.000 0.446 47 N N -3.025 115.708 118.700 0.055 0.000 3.229 47 N HA 0.285 5.024 4.740 -0.001 0.000 0.315 47 N C -0.236 175.285 175.510 0.017 0.000 1.520 47 N CA -0.788 52.280 53.050 0.030 0.000 0.769 47 N CB 0.415 38.912 38.487 0.018 0.000 1.766 47 N HN -0.246 nan 8.380 nan 0.000 0.618 48 K N -0.226 120.180 120.400 0.010 0.000 2.487 48 K HA 0.161 4.480 4.320 -0.001 0.000 0.192 48 K C -0.536 176.061 176.600 -0.005 0.000 1.027 48 K CA 0.222 56.512 56.287 0.004 0.000 1.054 48 K CB -0.328 32.175 32.500 0.005 0.000 0.824 48 K HN 0.594 nan 8.250 nan 0.000 0.510 49 E N 1.022 121.218 120.200 -0.007 0.000 2.360 49 E HA 0.067 4.417 4.350 -0.001 0.000 0.269 49 E C 0.245 176.831 176.600 -0.023 0.000 1.022 49 E CA -0.146 56.247 56.400 -0.013 0.000 0.887 49 E CB 0.649 30.342 29.700 -0.012 0.000 0.990 49 E HN 0.018 nan 8.360 nan 0.000 0.426 50 M N 2.898 122.484 119.600 -0.024 0.000 2.234 50 M HA -0.035 4.445 4.480 -0.001 0.000 0.326 50 M C 0.192 176.466 176.300 -0.043 0.000 1.077 50 M CA 0.781 56.062 55.300 -0.033 0.000 1.052 50 M CB -0.217 32.368 32.600 -0.026 0.000 1.607 50 M HN 0.471 nan 8.290 nan 0.000 0.445 51 I N -0.968 119.566 120.570 -0.060 0.000 3.170 51 I HA 0.667 4.836 4.170 -0.001 0.000 0.312 51 I C -0.660 175.413 176.117 -0.073 0.000 1.085 51 I CA -0.445 60.810 61.300 -0.076 0.000 0.999 51 I CB 2.336 40.264 38.000 -0.121 0.000 1.233 51 I HN 0.466 nan 8.210 nan 0.000 0.467 52 T N 1.577 116.085 114.554 -0.077 0.000 2.930 52 T HA 0.403 4.752 4.350 -0.001 0.000 0.313 52 T C -0.078 174.571 174.700 -0.084 0.000 1.019 52 T CA -0.380 61.682 62.100 -0.063 0.000 1.004 52 T CB 0.488 69.334 68.868 -0.036 0.000 0.987 52 T HN 1.076 nan 8.240 nan 0.000 0.456 53 T N 1.411 115.909 114.554 -0.092 0.000 2.709 53 T HA -0.017 4.332 4.350 -0.001 0.000 0.345 53 T C 1.699 176.375 174.700 -0.040 0.000 1.086 53 T CA -0.239 61.807 62.100 -0.091 0.000 1.084 53 T CB 0.322 69.176 68.868 -0.024 0.000 1.000 53 T HN 0.598 nan 8.240 nan 0.000 0.549 54 M N 1.316 120.902 119.600 -0.022 0.000 2.195 54 M HA -0.022 4.457 4.480 -0.001 0.000 0.260 54 M C 2.168 178.503 176.300 0.058 0.000 1.066 54 M CA 2.238 57.563 55.300 0.042 0.000 1.089 54 M CB -0.899 31.765 32.600 0.106 0.000 1.377 54 M HN 0.938 nan 8.290 nan 0.000 0.411 55 G N -1.407 107.425 108.800 0.053 0.000 2.744 55 G HA2 0.211 4.170 3.960 -0.001 0.000 0.211 55 G HA3 0.211 4.170 3.960 -0.001 0.000 0.211 55 G C 0.920 175.834 174.900 0.023 0.000 1.143 55 G CA 0.512 45.640 45.100 0.047 0.000 0.788 55 G HN 0.734 nan 8.290 nan 0.000 0.534 56 G N -0.630 108.177 108.800 0.012 0.000 2.130 56 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 56 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 56 G C 0.202 175.100 174.900 -0.003 0.000 0.999 56 G CA -0.100 45.002 45.100 0.003 0.000 0.686 56 G HN 0.429 nan 8.290 nan 0.000 0.515 57 L N 1.197 122.417 121.223 -0.004 0.000 2.331 57 L HA 0.478 4.818 4.340 -0.001 0.000 0.278 57 L C 0.836 177.694 176.870 -0.020 0.000 1.106 57 L CA -0.806 54.031 54.840 -0.006 0.000 0.824 57 L CB 0.705 42.767 42.059 0.006 0.000 1.142 57 L HN 0.051 nan 8.230 nan 0.000 0.443 58 R N 5.154 125.642 120.500 -0.019 0.000 2.196 58 R HA 0.489 4.828 4.340 -0.001 0.000 0.340 58 R C -0.656 175.626 176.300 -0.030 0.000 1.043 58 R CA -0.267 55.817 56.100 -0.027 0.000 0.883 58 R CB 0.794 31.082 30.300 -0.020 0.000 1.078 58 R HN 0.551 nan 8.270 nan 0.000 0.462 59 I N 2.581 123.124 120.570 -0.045 0.000 2.378 59 I HA 0.228 4.397 4.170 -0.001 0.000 0.291 59 I C 0.331 176.419 176.117 -0.048 0.000 0.992 59 I CA -0.768 60.502 61.300 -0.050 0.000 1.154 59 I CB 1.923 39.877 38.000 -0.076 0.000 1.315 59 I HN 0.257 nan 8.210 nan 0.000 0.448 60 K N 8.417 128.796 120.400 -0.034 0.000 2.285 60 K HA 0.385 4.704 4.320 -0.001 0.000 0.286 60 K C -2.409 174.175 176.600 -0.026 0.000 1.072 60 K CA -1.412 54.859 56.287 -0.027 0.000 0.913 60 K CB 0.775 33.266 32.500 -0.016 0.000 1.067 60 K HN 0.179 nan 8.250 nan 0.000 0.479 61 P HA 0.008 nan 4.420 nan 0.000 0.269 61 P C -0.349 176.954 177.300 0.005 0.000 1.209 61 P CA -0.194 62.897 63.100 -0.016 0.000 0.776 61 P CB 0.741 32.432 31.700 -0.015 0.000 0.876 62 D N 1.116 121.529 120.400 0.022 0.000 2.097 62 D HA -0.029 4.610 4.640 -0.001 0.000 0.197 62 D C 1.078 177.404 176.300 0.044 0.000 0.984 62 D CA 1.507 55.528 54.000 0.036 0.000 0.826 62 D CB -0.009 40.825 40.800 0.057 0.000 0.973 62 D HN 0.459 nan 8.370 nan 0.000 0.460 63 I N -3.007 117.596 120.570 0.055 0.000 3.174 63 I HA 0.418 4.587 4.170 -0.001 0.000 0.313 63 I C -0.470 175.669 176.117 0.036 0.000 1.155 63 I CA -1.158 60.169 61.300 0.046 0.000 0.977 63 I CB 2.320 40.355 38.000 0.059 0.000 1.248 63 I HN -0.234 nan 8.210 nan 0.000 0.453 64 S N 2.184 117.899 115.700 0.025 0.000 2.616 64 S HA 0.347 4.816 4.470 -0.001 0.000 0.277 64 S C 0.748 175.355 174.600 0.013 0.000 1.234 64 S CA -0.739 57.478 58.200 0.028 0.000 1.028 64 S CB 1.848 65.061 63.200 0.022 0.000 0.988 64 S HN 0.830 nan 8.310 nan 0.000 0.522 65 L N 1.303 122.545 121.223 0.031 0.000 2.137 65 L HA -0.178 4.162 4.340 -0.001 0.000 0.213 65 L C 2.115 178.962 176.870 -0.039 0.000 1.085 65 L CA 2.255 57.090 54.840 -0.008 0.000 0.760 65 L CB -0.991 41.084 42.059 0.027 0.000 0.893 65 L HN 1.014 nan 8.230 nan 0.000 0.434 66 D N -0.007 120.385 120.400 -0.014 0.000 2.103 66 D HA -0.276 4.364 4.640 -0.001 0.000 0.190 66 D C 1.735 178.019 176.300 -0.027 0.000 0.997 66 D CA 1.952 55.942 54.000 -0.017 0.000 0.833 66 D CB -0.103 40.695 40.800 -0.004 0.000 0.961 66 D HN 0.772 nan 8.370 nan 0.000 0.447 67 E N -0.092 120.095 120.200 -0.021 0.000 2.511 67 E HA -0.044 4.306 4.350 -0.001 0.000 0.196 67 E C 0.778 177.356 176.600 -0.037 0.000 1.066 67 E CA -0.179 56.211 56.400 -0.017 0.000 0.871 67 E CB -0.421 29.279 29.700 0.001 0.000 0.863 67 E HN 0.132 nan 8.360 nan 0.000 0.520 68 C N 1.839 121.084 119.300 -0.091 0.000 2.369 68 C HA 0.441 4.900 4.460 -0.001 0.000 0.358 68 C C 0.201 175.067 174.990 -0.207 0.000 1.274 68 C CA -0.221 58.675 59.018 -0.202 0.000 1.935 68 C CB 0.351 27.874 27.740 -0.362 0.000 2.431 68 C HN 0.269 nan 8.230 nan 0.000 0.545 69 T N 6.948 121.399 114.554 -0.171 0.000 2.859 69 T HA 0.561 4.910 4.350 -0.001 0.000 0.281 69 T C -0.621 174.015 174.700 -0.106 0.000 1.005 69 T CA -0.318 61.720 62.100 -0.104 0.000 1.025 69 T CB 1.115 69.977 68.868 -0.010 0.000 0.977 69 T HN 0.638 nan 8.240 nan 0.000 0.458 70 L N 2.971 124.152 121.223 -0.070 0.000 2.319 70 L HA 0.529 4.869 4.340 -0.001 0.000 0.281 70 L C 0.180 177.068 176.870 0.030 0.000 1.005 70 L CA -0.687 54.153 54.840 -0.000 0.000 0.828 70 L CB 1.486 43.510 42.059 -0.058 0.000 1.227 70 L HN 0.647 nan 8.230 nan 0.000 0.415 71 E N 0.941 121.185 120.200 0.073 0.000 2.334 71 E HA 0.356 4.706 4.350 -0.001 0.000 0.256 71 E C -0.642 175.977 176.600 0.032 0.000 0.958 71 E CA -0.952 55.474 56.400 0.043 0.000 0.821 71 E CB 1.683 31.413 29.700 0.049 0.000 1.269 71 E HN 0.441 nan 8.360 nan 0.000 0.413 72 S N 1.365 117.074 115.700 0.015 0.000 2.544 72 S HA -0.031 4.438 4.470 -0.001 0.000 0.290 72 S C -0.098 174.506 174.600 0.007 0.000 1.276 72 S CA -0.040 58.162 58.200 0.004 0.000 1.075 72 S CB -0.138 63.061 63.200 -0.002 0.000 0.849 72 S HN 0.532 nan 8.310 nan 0.000 0.494 73 K N 1.856 122.256 120.400 0.000 0.000 3.167 73 K HA -0.117 4.203 4.320 -0.001 0.000 0.272 73 K C -0.863 175.739 176.600 0.003 0.000 1.137 73 K CA 0.948 57.230 56.287 -0.007 0.000 0.800 73 K CB -2.297 30.194 32.500 -0.015 0.000 1.253 73 K HN 0.746 nan 8.250 nan 0.000 0.497 74 D N 0.277 120.695 120.400 0.030 0.000 2.387 74 D HA 0.447 5.087 4.640 -0.001 0.000 0.255 74 D C 0.243 176.572 176.300 0.048 0.000 1.081 74 D CA -0.664 53.365 54.000 0.049 0.000 0.994 74 D CB 1.142 42.034 40.800 0.154 0.000 1.127 74 D HN 0.026 nan 8.370 nan 0.000 0.513 75 L N 1.096 122.342 121.223 0.039 0.000 2.307 75 L HA 0.508 4.847 4.340 -0.001 0.000 0.284 75 L C -1.570 175.383 176.870 0.139 0.000 1.023 75 L CA -0.703 54.163 54.840 0.043 0.000 0.810 75 L CB 1.344 43.396 42.059 -0.011 0.000 1.231 75 L HN 0.211 nan 8.230 nan 0.000 0.423 76 L N 6.327 127.631 121.223 0.135 0.000 2.372 76 L HA 0.620 4.959 4.340 -0.001 0.000 0.274 76 L C -1.179 175.786 176.870 0.159 0.000 0.988 76 L CA -0.110 54.840 54.840 0.184 0.000 0.833 76 L CB 1.296 43.436 42.059 0.134 0.000 1.236 76 L HN 0.585 nan 8.230 nan 0.000 0.410 77 I N 6.129 126.820 120.570 0.201 0.000 2.315 77 I HA 0.327 4.497 4.170 -0.001 0.000 0.291 77 I C -0.634 175.660 176.117 0.295 0.000 1.006 77 I CA -0.359 61.089 61.300 0.247 0.000 1.265 77 I CB 1.104 39.252 38.000 0.246 0.000 1.387 77 I HN 0.445 nan 8.210 nan 0.000 0.475 78 L N 8.831 130.243 121.223 0.316 0.000 2.301 78 L HA 0.464 4.803 4.340 -0.001 0.000 0.278 78 L C -2.312 174.788 176.870 0.383 0.000 1.022 78 L CA -1.800 53.267 54.840 0.379 0.000 0.854 78 L CB 0.635 42.830 42.059 0.226 0.000 1.226 78 L HN 0.322 nan 8.230 nan 0.000 0.429 79 P HA 0.190 nan 4.420 nan 0.000 0.276 79 P C 0.203 177.847 177.300 0.575 0.000 1.252 79 P CA -0.183 63.145 63.100 0.380 0.000 0.802 79 P CB 1.002 32.914 31.700 0.353 0.000 1.035 80 G N -0.741 108.242 108.800 0.305 0.000 2.621 80 G HA2 0.565 4.524 3.960 -0.001 0.000 0.271 80 G HA3 0.565 4.524 3.960 -0.001 0.000 0.271 80 G C -0.081 175.091 174.900 0.454 0.000 1.236 80 G CA -0.136 45.215 45.100 0.418 0.000 0.958 80 G HN 0.788 nan 8.290 nan 0.000 0.512 81 G N -2.251 106.831 108.800 0.469 0.000 2.321 81 G HA2 0.473 4.432 3.960 -0.001 0.000 0.296 81 G HA3 0.473 4.432 3.960 -0.001 0.000 0.296 81 G C 0.071 175.182 174.900 0.351 0.000 1.287 81 G CA 0.634 45.938 45.100 0.341 0.000 0.846 81 G HN 1.277 nan 8.290 nan 0.000 0.508 82 T N -2.539 112.174 114.554 0.265 0.000 3.264 82 T HA 0.492 4.841 4.350 -0.001 0.000 0.257 82 T C 0.520 175.342 174.700 0.203 0.000 0.976 82 T CA 0.818 63.054 62.100 0.226 0.000 0.908 82 T CB 0.232 69.199 68.868 0.166 0.000 1.082 82 T HN 0.535 nan 8.240 nan 0.000 0.567 83 T N 0.176 114.862 114.554 0.221 0.000 3.475 83 T HA 0.237 4.586 4.350 -0.001 0.000 0.310 83 T C -0.077 174.739 174.700 0.193 0.000 0.963 83 T CA -0.560 61.631 62.100 0.151 0.000 0.985 83 T CB -0.236 68.738 68.868 0.177 0.000 1.198 83 T HN 0.586 nan 8.240 nan 0.000 0.508 84 W N 1.959 123.398 121.300 0.231 0.000 3.388 84 W HA 0.167 4.826 4.660 -0.002 0.000 0.324 84 W C 1.940 178.559 176.519 0.166 0.000 1.250 84 W CA -0.163 57.324 57.345 0.237 0.000 1.809 84 W CB 0.593 30.085 29.460 0.053 0.000 1.083 84 W HN 0.339 nan 8.180 nan 0.000 0.685 85 S N -2.033 113.844 115.700 0.295 0.000 2.593 85 S HA 0.086 4.555 4.470 -0.001 0.000 0.235 85 S C 0.559 175.200 174.600 0.067 0.000 1.059 85 S CA -0.410 57.888 58.200 0.163 0.000 0.953 85 S CB -0.199 63.068 63.200 0.111 0.000 0.897 85 S HN 0.103 nan 8.310 nan 0.000 0.507 86 E N 1.648 121.842 120.200 -0.011 0.000 2.478 86 E HA 0.005 4.354 4.350 -0.001 0.000 0.262 86 E C 0.794 177.335 176.600 -0.098 0.000 1.243 86 E CA 0.060 56.403 56.400 -0.095 0.000 1.039 86 E CB 0.359 29.940 29.700 -0.199 0.000 0.983 86 E HN 0.283 nan 8.360 nan 0.000 0.479 87 E N 0.656 120.802 120.200 -0.090 0.000 2.028 87 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 87 E C 1.827 178.382 176.600 -0.075 0.000 0.988 87 E CA 0.787 57.153 56.400 -0.057 0.000 0.799 87 E CB -0.321 29.355 29.700 -0.041 0.000 0.755 87 E HN 0.590 nan 8.360 nan 0.000 0.447 88 I N 1.042 121.530 120.570 -0.137 0.000 2.191 88 I HA -0.384 3.785 4.170 -0.001 0.000 0.248 88 I C 1.746 177.848 176.117 -0.026 0.000 1.061 88 I CA 2.166 63.394 61.300 -0.120 0.000 1.329 88 I CB -0.344 37.539 38.000 -0.194 0.000 1.024 88 I HN 0.341 nan 8.210 nan 0.000 0.423 89 H N -1.147 117.903 119.070 -0.032 0.000 2.559 89 H HA -0.070 4.486 4.556 -0.001 0.000 0.273 89 H C 1.965 177.299 175.328 0.010 0.000 1.000 89 H CA 0.248 56.275 56.048 -0.035 0.000 1.195 89 H CB 0.101 29.811 29.762 -0.088 0.000 1.368 89 H HN 0.438 nan 8.280 nan 0.000 0.592 90 Q N 0.409 120.272 119.800 0.105 0.000 2.046 90 Q HA -0.071 4.268 4.340 -0.001 0.000 0.200 90 Q C -0.495 175.533 176.000 0.047 0.000 0.975 90 Q CA 1.150 56.996 55.803 0.072 0.000 0.836 90 Q CB -1.241 27.520 28.738 0.038 0.000 0.896 90 Q HN 0.506 nan 8.270 nan 0.000 0.428 91 P HA -0.141 nan 4.420 nan 0.000 0.216 91 P C 1.559 178.851 177.300 -0.014 0.000 1.150 91 P CA 1.070 64.177 63.100 0.012 0.000 0.843 91 P CB -0.130 31.579 31.700 0.014 0.000 0.787 92 I N -1.499 119.042 120.570 -0.049 0.000 2.406 92 I HA -0.155 4.014 4.170 -0.001 0.000 0.249 92 I C 1.957 178.029 176.117 -0.075 0.000 1.122 92 I CA 0.987 62.197 61.300 -0.150 0.000 1.431 92 I CB -0.200 37.519 38.000 -0.468 0.000 1.087 92 I HN -0.174 nan 8.210 nan 0.000 0.424 93 L N 0.541 121.773 121.223 0.016 0.000 2.131 93 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 93 L C 2.379 179.354 176.870 0.174 0.000 1.092 93 L CA 1.206 56.115 54.840 0.115 0.000 0.759 93 L CB -0.517 41.624 42.059 0.137 0.000 0.903 93 L HN 0.281 nan 8.230 nan 0.000 0.435 94 E N 0.274 120.530 120.200 0.095 0.000 2.007 94 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 94 E C 2.317 178.947 176.600 0.050 0.000 0.999 94 E CA 1.185 57.640 56.400 0.091 0.000 0.811 94 E CB 0.026 29.750 29.700 0.039 0.000 0.762 94 E HN 0.110 nan 8.360 nan 0.000 0.450 95 R N 0.180 120.675 120.500 -0.009 0.000 2.170 95 R HA -0.158 4.181 4.340 -0.001 0.000 0.242 95 R C 2.459 178.705 176.300 -0.089 0.000 1.145 95 R CA 1.228 57.297 56.100 -0.052 0.000 0.984 95 R CB -0.768 29.485 30.300 -0.077 0.000 0.869 95 R HN 0.392 nan 8.270 nan 0.000 0.455 96 I N -0.153 120.353 120.570 -0.108 0.000 2.202 96 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 96 I C 2.566 178.454 176.117 -0.383 0.000 1.091 96 I CA 1.464 62.632 61.300 -0.220 0.000 1.368 96 I CB -0.719 37.147 38.000 -0.222 0.000 1.058 96 I HN 0.222 nan 8.210 nan 0.000 0.410 97 G N 0.892 109.455 108.800 -0.395 0.000 2.469 97 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.219 97 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.219 97 G C 1.537 176.336 174.900 -0.168 0.000 1.150 97 G CA 1.090 45.969 45.100 -0.367 0.000 0.763 97 G HN 0.565 nan 8.290 nan 0.000 0.561 98 Q N -0.001 119.741 119.800 -0.096 0.000 2.212 98 Q HA 0.299 4.638 4.340 -0.001 0.000 0.199 98 Q C 2.639 178.590 176.000 -0.083 0.000 0.950 98 Q CA 1.108 56.871 55.803 -0.066 0.000 0.863 98 Q CB -0.451 28.265 28.738 -0.037 0.000 0.944 98 Q HN 0.334 nan 8.270 nan 0.000 0.465 99 A N 2.061 124.817 122.820 -0.106 0.000 1.859 99 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 99 A C 2.160 179.680 177.584 -0.107 0.000 1.198 99 A CA 1.653 53.632 52.037 -0.098 0.000 0.629 99 A CB -0.825 18.110 19.000 -0.108 0.000 0.830 99 A HN 0.325 nan 8.150 nan 0.000 0.446 100 L N 0.198 121.321 121.223 -0.167 0.000 2.129 100 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 100 L C 2.385 179.192 176.870 -0.105 0.000 1.087 100 L CA 2.567 57.309 54.840 -0.164 0.000 0.757 100 L CB -0.582 41.315 42.059 -0.271 0.000 0.896 100 L HN 0.746 nan 8.230 nan 0.000 0.434 101 K N -2.031 118.316 120.400 -0.088 0.000 2.374 101 K HA 0.056 4.375 4.320 -0.001 0.000 0.196 101 K C 1.562 178.138 176.600 -0.040 0.000 1.023 101 K CA 0.244 56.497 56.287 -0.056 0.000 1.103 101 K CB -0.024 32.450 32.500 -0.043 0.000 0.848 101 K HN 0.134 nan 8.250 nan 0.000 0.528 102 I N 1.195 121.741 120.570 -0.041 0.000 3.860 102 I HA 0.314 4.484 4.170 -0.001 0.000 0.319 102 I C 0.721 176.823 176.117 -0.026 0.000 1.279 102 I CA 0.275 61.558 61.300 -0.028 0.000 1.220 102 I CB 0.183 38.170 38.000 -0.022 0.000 1.027 102 I HN 0.469 nan 8.210 nan 0.000 0.428 103 G N 1.365 110.144 108.800 -0.034 0.000 2.171 103 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.238 103 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.238 103 G C 0.536 175.422 174.900 -0.024 0.000 1.039 103 G CA 0.457 45.539 45.100 -0.031 0.000 0.759 103 G HN 0.707 nan 8.290 nan 0.000 0.501 104 T N -0.260 114.280 114.554 -0.024 0.000 2.907 104 T HA 0.562 4.911 4.350 -0.001 0.000 0.298 104 T C 0.808 175.496 174.700 -0.021 0.000 1.017 104 T CA -0.371 61.725 62.100 -0.007 0.000 1.118 104 T CB 0.383 69.257 68.868 0.010 0.000 0.948 104 T HN 0.470 nan 8.240 nan 0.000 0.531 105 I N 5.162 125.726 120.570 -0.009 0.000 2.312 105 I HA 0.344 4.513 4.170 -0.001 0.000 0.291 105 I C 0.145 176.255 176.117 -0.011 0.000 1.031 105 I CA -0.585 60.701 61.300 -0.023 0.000 1.293 105 I CB 1.333 39.312 38.000 -0.035 0.000 1.403 105 I HN 0.436 nan 8.210 nan 0.000 0.484 106 V N 6.231 126.131 119.914 -0.023 0.000 2.417 106 V HA 0.865 4.985 4.120 -0.001 0.000 0.291 106 V C -0.203 175.908 176.094 0.028 0.000 1.024 106 V CA -0.209 62.089 62.300 -0.004 0.000 0.861 106 V CB 1.455 33.249 31.823 -0.049 0.000 0.985 106 V HN 0.764 nan 8.190 nan 0.000 0.436 107 A N 5.801 128.676 122.820 0.093 0.000 2.323 107 A HA 0.945 5.265 4.320 -0.001 0.000 0.305 107 A C -0.011 177.802 177.584 0.383 0.000 1.275 107 A CA -0.007 52.147 52.037 0.195 0.000 0.804 107 A CB 0.861 19.871 19.000 0.015 0.000 1.152 107 A HN 2.023 nan 8.150 nan 0.000 0.487 108 A N 2.575 125.579 122.820 0.305 0.000 2.350 108 A HA 0.847 5.166 4.320 -0.001 0.000 0.324 108 A C -0.619 176.953 177.584 -0.020 0.000 1.118 108 A CA -0.517 51.593 52.037 0.123 0.000 0.783 108 A CB 0.854 19.830 19.000 -0.041 0.000 1.236 108 A HN 1.242 nan 8.150 nan 0.000 0.457 109 I N 1.669 122.100 120.570 -0.233 0.000 2.730 109 I HA 0.509 4.678 4.170 -0.001 0.000 0.298 109 I C 0.598 176.595 176.117 -0.201 0.000 1.089 109 I CA -0.150 60.897 61.300 -0.421 0.000 1.041 109 I CB 1.498 38.856 38.000 -1.069 0.000 1.235 109 I HN 1.361 nan 8.210 nan 0.000 0.423 110 C N 4.091 123.309 119.300 -0.136 0.000 0.175 110 C HA -0.249 4.210 4.460 -0.001 0.000 0.017 110 C C 2.061 177.036 174.990 -0.026 0.000 0.172 110 C CA 1.027 60.023 59.018 -0.036 0.000 0.499 110 C CB -1.710 26.021 27.740 -0.015 0.000 3.212 110 C HN 1.163 nan 8.230 nan 0.000 1.118 111 G N 0.858 109.686 108.800 0.046 0.000 2.708 111 G HA2 0.350 4.309 3.960 -0.001 0.000 0.210 111 G HA3 0.350 4.309 3.960 -0.001 0.000 0.210 111 G C 1.516 176.127 174.900 -0.482 0.000 1.141 111 G CA 1.567 46.677 45.100 0.018 0.000 0.788 111 G HN 1.623 nan 8.290 nan 0.000 0.531 112 A N -0.068 122.448 122.820 -0.506 0.000 1.898 112 A HA 0.028 4.348 4.320 -0.001 0.000 0.214 112 A C 2.394 179.541 177.584 -0.728 0.000 1.183 112 A CA 2.092 53.523 52.037 -1.009 0.000 0.622 112 A CB -0.844 17.940 19.000 -0.360 0.000 0.824 112 A HN 0.274 nan 8.150 nan 0.000 0.444 113 T N -0.162 114.172 114.554 -0.367 0.000 2.737 113 T HA -0.163 4.186 4.350 -0.001 0.000 0.269 113 T C 1.405 175.965 174.700 -0.232 0.000 1.040 113 T CA 1.989 63.957 62.100 -0.219 0.000 1.142 113 T CB -0.502 68.304 68.868 -0.103 0.000 0.861 113 T HN 0.463 nan 8.240 nan 0.000 0.456 114 D N 0.442 120.695 120.400 -0.246 0.000 2.234 114 D HA 0.153 4.792 4.640 -0.001 0.000 0.205 114 D C 2.212 178.365 176.300 -0.245 0.000 0.962 114 D CA 0.919 54.789 54.000 -0.218 0.000 0.855 114 D CB -0.371 40.367 40.800 -0.103 0.000 0.951 114 D HN 0.492 nan 8.370 nan 0.000 0.500 115 A N 0.382 122.961 122.820 -0.401 0.000 1.929 115 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 115 A C 2.031 179.462 177.584 -0.256 0.000 1.176 115 A CA 0.785 52.605 52.037 -0.362 0.000 0.628 115 A CB -0.395 18.116 19.000 -0.814 0.000 0.816 115 A HN 0.120 nan 8.150 nan 0.000 0.444 116 L N -0.436 120.630 121.223 -0.261 0.000 2.109 116 L HA -0.018 4.322 4.340 -0.001 0.000 0.207 116 L C 2.908 179.710 176.870 -0.114 0.000 1.086 116 L CA 1.482 56.282 54.840 -0.066 0.000 0.760 116 L CB -1.048 40.987 42.059 -0.040 0.000 0.910 116 L HN 0.389 nan 8.230 nan 0.000 0.437 117 A N 1.154 123.867 122.820 -0.177 0.000 1.863 117 A HA -0.320 4.000 4.320 -0.001 0.000 0.218 117 A C 1.658 179.216 177.584 -0.044 0.000 1.233 117 A CA 2.507 54.443 52.037 -0.170 0.000 0.655 117 A CB -1.309 17.461 19.000 -0.383 0.000 0.839 117 A HN 0.722 nan 8.150 nan 0.000 0.454 118 N N -1.908 116.739 118.700 -0.088 0.000 2.376 118 N HA 0.248 4.987 4.740 -0.001 0.000 0.249 118 N C 0.613 176.029 175.510 -0.158 0.000 1.140 118 N CA -0.006 53.004 53.050 -0.068 0.000 0.870 118 N CB 0.446 38.921 38.487 -0.019 0.000 1.124 118 N HN 0.299 nan 8.380 nan 0.000 0.505 119 M N -0.228 119.196 119.600 -0.294 0.000 2.441 119 M HA 0.248 4.727 4.480 -0.001 0.000 0.244 119 M C 1.124 177.019 176.300 -0.675 0.000 1.122 119 M CA 0.513 55.488 55.300 -0.542 0.000 1.041 119 M CB -0.200 31.916 32.600 -0.807 0.000 1.438 119 M HN 0.542 nan 8.290 nan 0.000 0.484 120 G N 0.151 108.715 108.800 -0.394 0.000 2.132 120 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.234 120 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.234 120 G C 0.323 175.145 174.900 -0.129 0.000 0.989 120 G CA -0.021 44.950 45.100 -0.215 0.000 0.676 120 G HN 0.380 nan 8.290 nan 0.000 0.522 121 Y N -0.235 120.018 120.300 -0.079 0.000 2.475 121 Y HA 0.350 4.900 4.550 -0.000 0.000 0.289 121 Y C 2.457 178.273 175.900 -0.140 0.000 1.121 121 Y CA 1.044 59.082 58.100 -0.103 0.000 1.257 121 Y CB 0.042 38.438 38.460 -0.106 0.000 1.026 121 Y HN 0.396 nan 8.280 nan 0.000 0.555 122 L N -1.071 120.128 121.223 -0.041 0.000 2.857 122 L HA 0.211 4.551 4.340 -0.001 0.000 0.249 122 L C 0.950 177.724 176.870 -0.160 0.000 1.172 122 L CA -0.036 54.669 54.840 -0.226 0.000 0.980 122 L CB 0.163 41.851 42.059 -0.617 0.000 1.299 122 L HN -0.153 nan 8.230 nan 0.000 0.535 123 D N 0.958 121.306 120.400 -0.086 0.000 2.265 123 D HA -0.136 4.503 4.640 -0.001 0.000 0.208 123 D C 1.716 177.912 176.300 -0.172 0.000 0.977 123 D CA 1.847 55.790 54.000 -0.095 0.000 0.871 123 D CB 0.283 41.034 40.800 -0.082 0.000 0.925 123 D HN 0.385 nan 8.370 nan 0.000 0.485 124 T N -3.063 111.301 114.554 -0.317 0.000 3.541 124 T HA 0.304 4.653 4.350 -0.001 0.000 0.309 124 T C 0.206 174.316 174.700 -0.984 0.000 0.973 124 T CA -0.666 60.987 62.100 -0.745 0.000 0.993 124 T CB 0.436 69.034 68.868 -0.450 0.000 1.206 124 T HN -0.175 nan 8.240 nan 0.000 0.489 125 R N 1.206 121.391 120.500 -0.524 0.000 2.670 125 R HA 0.515 4.854 4.340 -0.001 0.000 0.289 125 R C -0.597 175.815 176.300 0.187 0.000 0.965 125 R CA -0.890 55.089 56.100 -0.202 0.000 0.899 125 R CB 1.651 31.909 30.300 -0.069 0.000 1.173 125 R HN 0.223 nan 8.270 nan 0.000 0.456 126 K N 3.063 123.640 120.400 0.296 0.000 2.466 126 K HA -0.073 4.246 4.320 -0.001 0.000 0.278 126 K C -0.342 176.404 176.600 0.242 0.000 1.048 126 K CA 0.968 57.439 56.287 0.307 0.000 1.088 126 K CB 0.043 32.667 32.500 0.207 0.000 0.884 126 K HN 0.643 nan 8.250 nan 0.000 0.478 127 H N -1.104 118.005 119.070 0.066 0.000 2.932 127 H HA 0.539 5.094 4.556 -0.001 0.000 0.307 127 H C -0.936 174.289 175.328 -0.172 0.000 1.391 127 H CA -1.051 54.987 56.048 -0.017 0.000 1.130 127 H CB 1.871 31.647 29.762 0.023 0.000 1.836 127 H HN 0.451 nan 8.280 nan 0.000 0.522 128 T N -0.374 114.060 114.554 -0.201 0.000 2.696 128 T HA 0.757 5.106 4.350 -0.001 0.000 0.291 128 T C -1.186 173.359 174.700 -0.259 0.000 1.095 128 T CA 0.127 61.903 62.100 -0.539 0.000 1.026 128 T CB 1.033 69.694 68.868 -0.345 0.000 1.390 128 T HN 1.461 nan 8.240 nan 0.000 0.513 129 S N 0.176 115.745 115.700 -0.219 0.000 2.683 129 S HA 0.388 4.858 4.470 -0.001 0.000 0.269 129 S C 0.315 174.983 174.600 0.112 0.000 1.165 129 S CA -0.732 57.496 58.200 0.045 0.000 0.840 129 S CB 0.405 63.718 63.200 0.188 0.000 1.169 129 S HN 0.632 nan 8.310 nan 0.000 0.490 130 N N 1.613 120.388 118.700 0.125 0.000 2.084 130 N HA 0.008 4.747 4.740 -0.001 0.000 0.190 130 N C 0.218 175.830 175.510 0.169 0.000 1.030 130 N CA 1.339 54.456 53.050 0.112 0.000 0.849 130 N CB -0.648 37.873 38.487 0.056 0.000 1.012 130 N HN 0.735 nan 8.380 nan 0.000 0.423 131 N N -0.224 118.617 118.700 0.234 0.000 2.503 131 N HA 0.021 4.761 4.740 -0.001 0.000 0.287 131 N C 0.073 175.685 175.510 0.171 0.000 1.096 131 N CA -0.326 52.851 53.050 0.212 0.000 0.936 131 N CB 1.313 39.881 38.487 0.136 0.000 1.570 131 N HN -0.175 nan 8.380 nan 0.000 0.504 132 L N 3.435 124.603 121.223 -0.092 0.000 2.042 132 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 132 L C 1.913 178.701 176.870 -0.135 0.000 1.076 132 L CA 2.028 56.555 54.840 -0.521 0.000 0.749 132 L CB -0.517 40.936 42.059 -1.010 0.000 0.893 132 L HN 0.642 nan 8.230 nan 0.000 0.432 133 E N -1.756 118.421 120.200 -0.039 0.000 2.208 133 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 133 E C 2.038 178.685 176.600 0.078 0.000 0.988 133 E CA 0.991 57.405 56.400 0.024 0.000 0.828 133 E CB -0.351 29.368 29.700 0.031 0.000 0.763 133 E HN 0.641 nan 8.360 nan 0.000 0.478 134 Y N 1.712 122.011 120.300 -0.001 0.000 2.420 134 Y HA -0.157 4.393 4.550 -0.000 0.000 0.292 134 Y C 2.548 178.444 175.900 -0.006 0.000 1.119 134 Y CA 1.756 59.862 58.100 0.011 0.000 1.229 134 Y CB -0.034 38.443 38.460 0.028 0.000 1.026 134 Y HN 0.097 nan 8.280 nan 0.000 0.554 135 T N -1.882 112.705 114.554 0.055 0.000 2.701 135 T HA -0.174 4.176 4.350 -0.001 0.000 0.263 135 T C 1.848 176.464 174.700 -0.140 0.000 1.040 135 T CA 1.624 63.650 62.100 -0.123 0.000 1.147 135 T CB -0.379 68.367 68.868 -0.204 0.000 0.865 135 T HN 0.260 nan 8.240 nan 0.000 0.426 136 K N 0.457 120.877 120.400 0.033 0.000 2.063 136 K HA 0.031 4.351 4.320 -0.001 0.000 0.208 136 K C 2.575 179.190 176.600 0.024 0.000 1.048 136 K CA 1.480 57.863 56.287 0.159 0.000 0.928 136 K CB -0.375 32.221 32.500 0.160 0.000 0.713 136 K HN 0.355 nan 8.250 nan 0.000 0.442 137 M N 0.484 120.049 119.600 -0.059 0.000 2.082 137 M HA -0.191 4.288 4.480 -0.001 0.000 0.258 137 M C 1.955 178.157 176.300 -0.163 0.000 1.069 137 M CA 1.647 56.878 55.300 -0.114 0.000 1.102 137 M CB -0.037 32.460 32.600 -0.172 0.000 1.336 137 M HN -0.014 nan 8.290 nan 0.000 0.404 138 V N -1.652 118.102 119.914 -0.267 0.000 3.471 138 V HA -0.059 4.061 4.120 -0.001 0.000 0.258 138 V C 0.438 176.451 176.094 -0.135 0.000 1.192 138 V CA 0.472 62.610 62.300 -0.269 0.000 1.116 138 V CB 0.184 31.714 31.823 -0.489 0.000 0.792 138 V HN 0.426 nan 8.190 nan 0.000 0.459 139 C N 2.482 121.725 119.300 -0.094 0.000 2.357 139 C HA 0.379 4.839 4.460 -0.001 0.000 0.300 139 C C -0.626 174.391 174.990 0.044 0.000 1.074 139 C CA -1.150 57.849 59.018 -0.032 0.000 1.566 139 C CB 0.382 28.077 27.740 -0.075 0.000 1.791 139 C HN 0.337 nan 8.230 nan 0.000 0.415 140 P HA -0.165 nan 4.420 nan 0.000 0.217 140 P C 0.478 177.796 177.300 0.030 0.000 1.151 140 P CA 1.712 64.822 63.100 0.017 0.000 0.849 140 P CB 0.101 31.800 31.700 -0.002 0.000 0.787 141 N N -2.538 116.180 118.700 0.031 0.000 2.268 141 N HA -0.007 4.732 4.740 -0.001 0.000 0.204 141 N C -0.026 175.516 175.510 0.053 0.000 1.124 141 N CA -0.326 52.733 53.050 0.014 0.000 0.838 141 N CB -0.510 37.964 38.487 -0.021 0.000 0.994 141 N HN 0.143 nan 8.380 nan 0.000 0.489 142 Y N 1.939 122.208 120.300 -0.052 0.000 2.436 142 Y HA 0.186 4.735 4.550 -0.001 0.000 0.343 142 Y C 0.462 176.353 175.900 -0.015 0.000 1.008 142 Y CA -0.515 57.561 58.100 -0.040 0.000 1.241 142 Y CB 0.477 38.922 38.460 -0.026 0.000 1.153 142 Y HN -0.096 nan 8.280 nan 0.000 0.521 143 K N 3.310 123.461 120.400 -0.415 0.000 2.438 143 K HA 0.250 4.569 4.320 -0.001 0.000 0.206 143 K C 1.167 177.489 176.600 -0.464 0.000 1.081 143 K CA 0.406 56.458 56.287 -0.392 0.000 1.053 143 K CB 0.939 33.339 32.500 -0.166 0.000 0.908 143 K HN 0.783 nan 8.250 nan 0.000 0.556 144 G N 2.176 110.527 108.800 -0.748 0.000 3.496 144 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.273 144 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.273 144 G C 0.743 175.757 174.900 0.189 0.000 1.279 144 G CA -0.240 44.769 45.100 -0.153 0.000 1.041 144 G HN 0.407 nan 8.290 nan 0.000 0.539 145 E N 0.095 120.249 120.200 -0.077 0.000 2.371 145 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 145 E C 1.841 178.566 176.600 0.208 0.000 1.012 145 E CA 0.420 56.917 56.400 0.162 0.000 0.860 145 E CB -0.055 29.643 29.700 -0.005 0.000 0.811 145 E HN 0.450 nan 8.360 nan 0.000 0.502 146 K N 0.141 120.660 120.400 0.198 0.000 2.417 146 K HA 0.076 4.396 4.320 -0.001 0.000 0.196 146 K C 0.380 177.028 176.600 0.080 0.000 1.023 146 K CA -0.073 56.282 56.287 0.113 0.000 1.122 146 K CB 0.098 32.624 32.500 0.043 0.000 0.850 146 K HN 0.105 nan 8.250 nan 0.000 0.521 147 F N -0.199 119.829 119.950 0.131 0.000 2.720 147 F HA 0.159 4.685 4.527 -0.001 0.000 0.301 147 F C 0.409 176.172 175.800 -0.062 0.000 1.103 147 F CA -0.939 57.120 58.000 0.097 0.000 1.291 147 F CB 0.277 39.391 39.000 0.191 0.000 1.086 147 F HN -0.038 nan 8.300 nan 0.000 0.592 148 Y N 3.272 123.504 120.300 -0.113 0.000 2.721 148 Y HA 0.014 4.563 4.550 -0.001 0.000 0.329 148 Y C 0.471 176.269 175.900 -0.170 0.000 1.211 148 Y CA -0.058 57.802 58.100 -0.400 0.000 1.512 148 Y CB 0.116 38.523 38.460 -0.089 0.000 1.249 148 Y HN 0.119 nan 8.280 nan 0.000 0.549 149 E N 4.462 124.453 120.200 -0.349 0.000 2.281 149 E HA 0.182 4.531 4.350 -0.001 0.000 0.257 149 E C 0.045 176.548 176.600 -0.162 0.000 0.971 149 E CA -0.953 55.365 56.400 -0.136 0.000 0.839 149 E CB 1.089 30.713 29.700 -0.127 0.000 1.238 149 E HN 0.584 nan 8.360 nan 0.000 0.412 150 L N 0.473 121.694 121.223 -0.002 0.000 2.307 150 L HA 0.108 4.448 4.340 -0.001 0.000 0.211 150 L C 1.312 178.173 176.870 -0.016 0.000 1.099 150 L CA 1.764 56.630 54.840 0.044 0.000 0.816 150 L CB -1.524 40.582 42.059 0.078 0.000 0.952 150 L HN 0.961 nan 8.230 nan 0.000 0.455 151 G N 0.935 109.710 108.800 -0.041 0.000 2.742 151 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.255 151 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.255 151 G C -1.452 173.446 174.900 -0.004 0.000 1.322 151 G CA 0.145 45.221 45.100 -0.041 0.000 0.967 151 G HN 0.208 nan 8.290 nan 0.000 0.556 152 P HA 0.541 nan 4.420 nan 0.000 0.245 152 P C 0.259 177.586 177.300 0.046 0.000 1.206 152 P CA 1.767 64.885 63.100 0.030 0.000 0.781 152 P CB 0.290 32.025 31.700 0.058 0.000 0.994 153 A N -0.185 122.663 122.820 0.047 0.000 2.386 153 A HA 0.650 4.970 4.320 -0.001 0.000 0.311 153 A C -1.089 176.510 177.584 0.025 0.000 1.068 153 A CA -0.565 51.518 52.037 0.076 0.000 0.743 153 A CB 1.938 21.008 19.000 0.116 0.000 1.258 153 A HN -0.128 nan 8.150 nan 0.000 0.429 154 V N 1.136 121.069 119.914 0.032 0.000 2.686 154 V HA 0.541 4.661 4.120 -0.001 0.000 0.306 154 V C 0.039 176.145 176.094 0.020 0.000 1.065 154 V CA -0.543 61.763 62.300 0.009 0.000 0.894 154 V CB 1.914 33.731 31.823 -0.011 0.000 1.004 154 V HN 0.859 nan 8.190 nan 0.000 0.424 155 S N 2.650 118.352 115.700 0.003 0.000 2.489 155 S HA 0.636 5.106 4.470 -0.001 0.000 0.291 155 S C -0.877 173.733 174.600 0.017 0.000 1.151 155 S CA -0.335 57.864 58.200 -0.001 0.000 1.082 155 S CB 1.167 64.351 63.200 -0.028 0.000 1.019 155 S HN 0.887 nan 8.310 nan 0.000 0.492 156 D N 1.628 122.040 120.400 0.020 0.000 2.319 156 D HA 0.561 5.200 4.640 -0.001 0.000 0.237 156 D C 0.297 176.602 176.300 0.008 0.000 1.353 156 D CA 0.523 54.542 54.000 0.031 0.000 0.992 156 D CB 0.635 41.471 40.800 0.061 0.000 1.368 156 D HN 0.665 nan 8.370 nan 0.000 0.564 157 A N 3.968 126.787 122.820 -0.001 0.000 5.255 157 A HA -0.297 4.022 4.320 -0.001 0.000 0.295 157 A C 0.921 178.490 177.584 -0.025 0.000 2.040 157 A CA 1.222 53.251 52.037 -0.013 0.000 0.716 157 A CB -1.414 17.578 19.000 -0.013 0.000 1.229 157 A HN 0.713 nan 8.150 nan 0.000 0.358 158 N N 0.328 119.009 118.700 -0.031 0.000 2.270 158 N HA 0.362 5.102 4.740 -0.001 0.000 0.198 158 N C -0.047 175.439 175.510 -0.039 0.000 1.117 158 N CA 0.911 53.938 53.050 -0.039 0.000 0.845 158 N CB 0.158 38.620 38.487 -0.042 0.000 0.980 158 N HN 0.887 nan 8.380 nan 0.000 0.486 159 L N 1.139 122.344 121.223 -0.029 0.000 2.272 159 L HA 0.465 4.804 4.340 -0.001 0.000 0.289 159 L C -1.062 175.811 176.870 0.005 0.000 1.032 159 L CA -0.736 54.095 54.840 -0.016 0.000 0.810 159 L CB 1.725 43.776 42.059 -0.014 0.000 1.205 159 L HN -0.159 nan 8.230 nan 0.000 0.422 160 V N 4.099 124.026 119.914 0.022 0.000 2.376 160 V HA 0.524 4.643 4.120 -0.001 0.000 0.287 160 V C 0.122 176.313 176.094 0.161 0.000 1.015 160 V CA -0.397 61.932 62.300 0.049 0.000 0.834 160 V CB 1.476 33.271 31.823 -0.047 0.000 1.001 160 V HN 0.887 nan 8.190 nan 0.000 0.428 161 T N 1.913 116.554 114.554 0.145 0.000 2.945 161 T HA 0.955 5.304 4.350 -0.001 0.000 0.286 161 T C -0.249 174.555 174.700 0.174 0.000 1.025 161 T CA -0.395 61.794 62.100 0.149 0.000 1.039 161 T CB 2.325 71.247 68.868 0.089 0.000 1.068 161 T HN 1.272 nan 8.240 nan 0.000 0.497 162 A N 1.346 124.229 122.820 0.105 0.000 2.597 162 A HA 0.721 5.040 4.320 -0.001 0.000 0.292 162 A C -0.212 177.351 177.584 -0.034 0.000 1.057 162 A CA -0.980 51.102 52.037 0.075 0.000 0.674 162 A CB 0.794 19.944 19.000 0.250 0.000 1.278 162 A HN 1.308 nan 8.150 nan 0.000 0.416 163 S N 0.092 115.795 115.700 0.004 0.000 2.610 163 S HA 0.510 4.979 4.470 -0.001 0.000 0.273 163 S C 1.332 175.946 174.600 0.023 0.000 1.274 163 S CA 0.002 58.211 58.200 0.015 0.000 1.023 163 S CB 1.341 64.573 63.200 0.053 0.000 0.962 163 S HN 1.969 nan 8.310 nan 0.000 0.523 164 G N 0.591 109.425 108.800 0.057 0.000 2.485 164 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.221 164 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.221 164 G C 0.956 176.083 174.900 0.379 0.000 1.115 164 G CA 0.512 45.706 45.100 0.157 0.000 0.751 164 G HN 0.737 nan 8.290 nan 0.000 0.567 165 I N 0.763 121.479 120.570 0.244 0.000 3.111 165 I HA 0.119 4.288 4.170 -0.001 0.000 0.272 165 I C 1.831 178.056 176.117 0.180 0.000 1.268 165 I CA 0.472 61.889 61.300 0.195 0.000 1.467 165 I CB 0.282 38.344 38.000 0.103 0.000 1.087 165 I HN 0.196 nan 8.210 nan 0.000 0.467 166 A N 0.715 123.641 122.820 0.177 0.000 3.201 166 A HA 0.397 4.716 4.320 -0.001 0.000 0.312 166 A C -1.664 176.066 177.584 0.244 0.000 1.011 166 A CA -0.827 51.318 52.037 0.180 0.000 0.987 166 A CB -0.412 18.673 19.000 0.141 0.000 1.060 166 A HN 0.016 nan 8.150 nan 0.000 0.505 167 P HA -0.118 nan 4.420 nan 0.000 0.223 167 P C 1.425 178.999 177.300 0.457 0.000 1.151 167 P CA 0.534 63.885 63.100 0.418 0.000 0.787 167 P CB 0.372 32.362 31.700 0.484 0.000 0.788 168 L N -0.421 120.955 121.223 0.254 0.000 2.084 168 L HA -0.073 4.266 4.340 -0.001 0.000 0.202 168 L C 2.402 179.437 176.870 0.274 0.000 1.074 168 L CA 1.562 56.407 54.840 0.008 0.000 0.757 168 L CB -0.395 41.522 42.059 -0.236 0.000 0.918 168 L HN -0.144 nan 8.230 nan 0.000 0.444 169 E N -0.183 120.202 120.200 0.308 0.000 2.051 169 E HA -0.276 4.074 4.350 -0.001 0.000 0.192 169 E C 1.719 178.415 176.600 0.161 0.000 0.991 169 E CA 1.491 58.005 56.400 0.189 0.000 0.799 169 E CB -0.430 29.358 29.700 0.147 0.000 0.748 169 E HN 0.352 nan 8.360 nan 0.000 0.449 170 F N 1.351 121.350 119.950 0.081 0.000 2.043 170 F HA -0.320 4.206 4.527 -0.001 0.000 0.297 170 F C 2.166 178.014 175.800 0.080 0.000 1.118 170 F CA 1.881 59.925 58.000 0.074 0.000 1.202 170 F CB -0.772 38.292 39.000 0.108 0.000 0.965 170 F HN 0.037 nan 8.300 nan 0.000 0.482 171 A N 0.676 123.601 122.820 0.174 0.000 1.883 171 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 171 A C 2.449 179.982 177.584 -0.085 0.000 1.186 171 A CA 2.009 54.082 52.037 0.059 0.000 0.624 171 A CB -1.055 18.182 19.000 0.396 0.000 0.822 171 A HN 0.600 nan 8.150 nan 0.000 0.444 172 M N -1.027 118.617 119.600 0.073 0.000 2.080 172 M HA -0.171 4.308 4.480 -0.001 0.000 0.260 172 M C 1.954 178.118 176.300 -0.227 0.000 1.068 172 M CA 1.960 57.224 55.300 -0.060 0.000 1.109 172 M CB -0.479 32.122 32.600 0.001 0.000 1.342 172 M HN 0.369 nan 8.290 nan 0.000 0.405 173 E N -0.110 119.972 120.200 -0.196 0.000 2.097 173 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 173 E C 2.038 178.486 176.600 -0.254 0.000 1.000 173 E CA 1.402 57.678 56.400 -0.207 0.000 0.804 173 E CB -0.580 29.035 29.700 -0.142 0.000 0.740 173 E HN 0.417 nan 8.360 nan 0.000 0.454 174 V N 1.024 120.736 119.914 -0.336 0.000 2.407 174 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 174 V C 2.519 178.431 176.094 -0.303 0.000 1.041 174 V CA 1.036 63.137 62.300 -0.332 0.000 1.040 174 V CB -0.418 31.144 31.823 -0.435 0.000 0.671 174 V HN 0.194 nan 8.190 nan 0.000 0.455 175 L N 0.023 121.022 121.223 -0.374 0.000 2.079 175 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 175 L C 2.555 179.183 176.870 -0.403 0.000 1.081 175 L CA 1.946 56.500 54.840 -0.478 0.000 0.752 175 L CB -0.664 40.911 42.059 -0.807 0.000 0.896 175 L HN 0.338 nan 8.230 nan 0.000 0.433 176 K N 0.837 121.036 120.400 -0.335 0.000 1.991 176 K HA -0.283 4.036 4.320 -0.001 0.000 0.212 176 K C 2.254 178.744 176.600 -0.183 0.000 1.049 176 K CA 1.892 58.034 56.287 -0.241 0.000 0.932 176 K CB -0.023 32.353 32.500 -0.207 0.000 0.717 176 K HN -0.075 nan 8.250 nan 0.000 0.441 177 K N 1.304 121.601 120.400 -0.172 0.000 2.044 177 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 177 K C 1.914 178.439 176.600 -0.125 0.000 1.049 177 K CA 2.105 58.314 56.287 -0.130 0.000 0.927 177 K CB -0.350 32.075 32.500 -0.124 0.000 0.713 177 K HN 0.530 nan 8.250 nan 0.000 0.443 178 I N -2.809 117.669 120.570 -0.154 0.000 3.428 178 I HA 0.111 4.281 4.170 -0.001 0.000 0.286 178 I C -0.306 175.717 176.117 -0.157 0.000 1.287 178 I CA 0.500 61.715 61.300 -0.142 0.000 1.396 178 I CB -0.366 37.547 38.000 -0.145 0.000 1.062 178 I HN 0.118 nan 8.210 nan 0.000 0.471 179 D N 0.723 121.020 120.400 -0.172 0.000 2.737 179 D HA -0.174 4.465 4.640 -0.001 0.000 0.238 179 D C 0.746 176.934 176.300 -0.187 0.000 1.157 179 D CA 0.696 54.606 54.000 -0.151 0.000 0.694 179 D CB -0.692 40.051 40.800 -0.096 0.000 1.021 179 D HN 0.252 nan 8.370 nan 0.000 0.420 180 V N 0.490 120.236 119.914 -0.281 0.000 3.125 180 V HA 0.205 4.325 4.120 -0.001 0.000 0.249 180 V C 0.634 176.581 176.094 -0.244 0.000 1.113 180 V CA 0.618 62.629 62.300 -0.483 0.000 1.106 180 V CB 0.017 31.361 31.823 -0.798 0.000 0.768 180 V HN 0.240 nan 8.190 nan 0.000 0.468 181 F N 1.211 120.949 119.950 -0.353 0.000 2.403 181 F HA 0.471 4.998 4.527 -0.001 0.000 0.326 181 F C 1.069 176.809 175.800 -0.100 0.000 1.081 181 F CA -1.325 56.572 58.000 -0.173 0.000 1.041 181 F CB 0.687 39.614 39.000 -0.121 0.000 1.234 181 F HN -0.020 nan 8.300 nan 0.000 0.503 182 T N 0.020 114.662 114.554 0.146 0.000 2.930 182 T HA 0.140 4.489 4.350 -0.001 0.000 0.306 182 T C 1.123 175.918 174.700 0.159 0.000 1.045 182 T CA -0.570 61.594 62.100 0.107 0.000 1.134 182 T CB 0.639 69.547 68.868 0.068 0.000 0.961 182 T HN 0.519 nan 8.240 nan 0.000 0.545 183 L N 2.141 123.443 121.223 0.131 0.000 2.127 183 L HA -0.086 4.254 4.340 -0.001 0.000 0.211 183 L C 2.380 179.427 176.870 0.295 0.000 1.089 183 L CA 2.202 57.155 54.840 0.189 0.000 0.757 183 L CB -0.818 41.340 42.059 0.166 0.000 0.899 183 L HN 0.968 nan 8.230 nan 0.000 0.434 184 D N -0.579 119.940 120.400 0.198 0.000 2.092 184 D HA -0.235 4.405 4.640 -0.001 0.000 0.193 184 D C 1.976 178.413 176.300 0.229 0.000 0.994 184 D CA 1.585 55.697 54.000 0.187 0.000 0.828 184 D CB -0.734 40.132 40.800 0.110 0.000 0.963 184 D HN 0.332 nan 8.370 nan 0.000 0.450 185 A N 0.319 123.262 122.820 0.204 0.000 1.933 185 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 185 A C 2.324 180.160 177.584 0.420 0.000 1.175 185 A CA 1.579 53.750 52.037 0.223 0.000 0.628 185 A CB -0.866 18.180 19.000 0.077 0.000 0.814 185 A HN 0.315 nan 8.150 nan 0.000 0.444 186 L N -0.887 120.607 121.223 0.451 0.000 2.056 186 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 186 L C 2.349 179.379 176.870 0.267 0.000 1.078 186 L CA 2.066 57.116 54.840 0.350 0.000 0.749 186 L CB -0.678 41.363 42.059 -0.030 0.000 0.901 186 L HN 0.517 nan 8.230 nan 0.000 0.433 187 H N -1.291 117.918 119.070 0.231 0.000 2.421 187 H HA -0.042 4.513 4.556 -0.001 0.000 0.298 187 H C 2.253 177.699 175.328 0.197 0.000 1.087 187 H CA 1.421 57.586 56.048 0.195 0.000 1.330 187 H CB -0.002 29.831 29.762 0.118 0.000 1.388 187 H HN 0.409 nan 8.280 nan 0.000 0.526 188 S N 0.222 116.125 115.700 0.338 0.000 2.387 188 S HA -0.139 4.330 4.470 -0.001 0.000 0.226 188 S C 1.845 176.582 174.600 0.228 0.000 1.026 188 S CA 0.733 59.096 58.200 0.272 0.000 0.972 188 S CB -0.227 63.133 63.200 0.268 0.000 0.814 188 S HN 0.560 nan 8.310 nan 0.000 0.477 189 W N 1.202 122.585 121.300 0.139 0.000 2.381 189 W HA -0.158 4.502 4.660 -0.001 0.000 0.301 189 W C 2.040 178.610 176.519 0.084 0.000 1.205 189 W CA 1.187 58.624 57.345 0.153 0.000 1.285 189 W CB -0.577 29.093 29.460 0.351 0.000 1.133 189 W HN 0.326 nan 8.180 nan 0.000 0.521 190 Y N 2.021 122.370 120.300 0.082 0.000 2.097 190 Y HA -0.308 4.241 4.550 -0.001 0.000 0.282 190 Y C 2.271 177.956 175.900 -0.358 0.000 1.152 190 Y CA 2.626 60.587 58.100 -0.231 0.000 1.136 190 Y CB -0.950 37.488 38.460 -0.036 0.000 0.975 190 Y HN -0.094 nan 8.280 nan 0.000 0.498 191 N N 0.334 118.804 118.700 -0.384 0.000 2.120 191 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 191 N C 1.858 176.967 175.510 -0.669 0.000 1.024 191 N CA 1.379 53.968 53.050 -0.769 0.000 0.852 191 N CB -0.765 36.829 38.487 -1.488 0.000 1.003 191 N HN 0.409 nan 8.380 nan 0.000 0.424 192 L N 1.763 122.765 121.223 -0.368 0.000 2.012 192 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 192 L C 1.561 178.324 176.870 -0.179 0.000 1.073 192 L CA 1.734 56.512 54.840 -0.102 0.000 0.748 192 L CB -0.744 41.324 42.059 0.016 0.000 0.891 192 L HN 0.163 nan 8.230 nan 0.000 0.431 193 N N -0.687 117.768 118.700 -0.409 0.000 2.270 193 N HA -0.168 4.571 4.740 -0.001 0.000 0.181 193 N C 1.737 176.985 175.510 -0.437 0.000 1.016 193 N CA 0.888 53.704 53.050 -0.390 0.000 0.870 193 N CB 0.102 38.133 38.487 -0.760 0.000 0.979 193 N HN 0.243 nan 8.380 nan 0.000 0.431 194 K N 0.647 120.641 120.400 -0.677 0.000 2.116 194 K HA 0.075 4.394 4.320 -0.001 0.000 0.203 194 K C 1.794 178.029 176.600 -0.608 0.000 1.052 194 K CA 1.292 57.171 56.287 -0.680 0.000 0.952 194 K CB -0.192 31.739 32.500 -0.947 0.000 0.729 194 K HN -0.098 nan 8.250 nan 0.000 0.446 195 T N -1.103 113.116 114.554 -0.559 0.000 3.038 195 T HA 0.083 4.433 4.350 -0.001 0.000 0.244 195 T C -0.465 173.997 174.700 -0.395 0.000 1.016 195 T CA 0.410 62.270 62.100 -0.400 0.000 1.098 195 T CB 0.046 68.798 68.868 -0.194 0.000 0.954 195 T HN 0.354 nan 8.240 nan 0.000 0.469 196 H N 0.266 119.303 119.070 -0.054 0.000 3.641 196 H HA -0.100 4.455 4.556 -0.001 0.000 0.193 196 H C 0.128 175.472 175.328 0.027 0.000 1.013 196 H CA 0.626 56.656 56.048 -0.030 0.000 1.212 196 H CB -1.910 27.823 29.762 -0.048 0.000 1.089 196 H HN 0.397 nan 8.280 nan 0.000 0.339 197 K N 2.812 123.328 120.400 0.194 0.000 2.379 197 K HA 0.089 4.408 4.320 -0.001 0.000 0.284 197 K C -1.315 175.362 176.600 0.128 0.000 1.044 197 K CA -0.864 55.519 56.287 0.160 0.000 0.974 197 K CB 1.078 33.677 32.500 0.164 0.000 0.962 197 K HN 0.047 nan 8.250 nan 0.000 0.474 198 P HA -0.125 nan 4.420 nan 0.000 0.226 198 P C 0.169 177.475 177.300 0.011 0.000 1.153 198 P CA 1.043 64.132 63.100 -0.017 0.000 0.777 198 P CB 0.388 32.083 31.700 -0.008 0.000 0.794 199 E N -0.147 120.065 120.200 0.020 0.000 2.097 199 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 199 E C 1.929 178.502 176.600 -0.046 0.000 1.000 199 E CA 1.535 57.930 56.400 -0.009 0.000 0.804 199 E CB -1.212 28.297 29.700 -0.317 0.000 0.740 199 E HN 0.370 nan 8.360 nan 0.000 0.454 200 Y N -0.771 119.589 120.300 0.101 0.000 2.224 200 Y HA -0.148 4.402 4.550 -0.001 0.000 0.289 200 Y C 2.059 177.998 175.900 0.064 0.000 1.146 200 Y CA 0.835 58.980 58.100 0.076 0.000 1.182 200 Y CB -0.677 37.812 38.460 0.049 0.000 0.983 200 Y HN 0.087 nan 8.280 nan 0.000 0.524 201 F N -0.053 119.881 119.950 -0.026 0.000 2.095 201 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 201 F C 1.807 177.507 175.800 -0.167 0.000 1.104 201 F CA 1.273 59.163 58.000 -0.184 0.000 1.232 201 F CB -0.847 37.894 39.000 -0.431 0.000 0.987 201 F HN -0.042 nan 8.300 nan 0.000 0.475 202 F N 0.802 120.709 119.950 -0.073 0.000 2.146 202 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 202 F C 2.568 178.265 175.800 -0.171 0.000 1.096 202 F CA 1.524 59.394 58.000 -0.216 0.000 1.275 202 F CB -1.457 37.510 39.000 -0.056 0.000 1.008 202 F HN 0.021 nan 8.300 nan 0.000 0.480 203 Q N 0.010 119.870 119.800 0.099 0.000 2.029 203 Q HA -0.264 4.076 4.340 -0.001 0.000 0.209 203 Q C 2.276 178.275 176.000 -0.001 0.000 0.999 203 Q CA 2.074 57.916 55.803 0.065 0.000 0.857 203 Q CB -0.806 28.013 28.738 0.136 0.000 0.926 203 Q HN 0.365 nan 8.270 nan 0.000 0.415 204 L N 0.111 121.315 121.223 -0.031 0.000 2.013 204 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 204 L C 2.101 178.850 176.870 -0.201 0.000 1.073 204 L CA 1.872 56.651 54.840 -0.102 0.000 0.753 204 L CB -0.410 41.577 42.059 -0.121 0.000 0.890 204 L HN 0.290 nan 8.230 nan 0.000 0.432 205 M N -0.645 118.775 119.600 -0.301 0.000 2.296 205 M HA -0.116 4.363 4.480 -0.001 0.000 0.265 205 M C 1.779 177.992 176.300 -0.146 0.000 1.064 205 M CA 1.172 56.298 55.300 -0.290 0.000 1.109 205 M CB -1.302 30.994 32.600 -0.507 0.000 1.396 205 M HN 0.434 nan 8.290 nan 0.000 0.430 206 N N -0.341 118.297 118.700 -0.103 0.000 2.405 206 N HA 0.013 4.752 4.740 -0.001 0.000 0.175 206 N C 1.428 176.920 175.510 -0.030 0.000 1.051 206 N CA 0.966 53.986 53.050 -0.049 0.000 0.899 206 N CB 0.129 38.599 38.487 -0.027 0.000 1.000 206 N HN 0.356 nan 8.380 nan 0.000 0.451 207 S N -0.205 115.477 115.700 -0.030 0.000 2.605 207 S HA 0.247 4.717 4.470 -0.001 0.000 0.217 207 S C 0.703 175.289 174.600 -0.023 0.000 0.958 207 S CA -0.325 57.869 58.200 -0.009 0.000 0.919 207 S CB -0.058 63.156 63.200 0.023 0.000 0.780 207 S HN 0.079 nan 8.310 nan 0.000 0.507 208 I N 2.506 123.048 120.570 -0.047 0.000 2.385 208 I HA 0.291 4.461 4.170 -0.001 0.000 0.294 208 I C 0.271 176.378 176.117 -0.016 0.000 0.988 208 I CA -0.399 60.870 61.300 -0.052 0.000 1.265 208 I CB 0.976 38.935 38.000 -0.069 0.000 1.388 208 I HN 0.231 nan 8.210 nan 0.000 0.480 209 N N 3.540 122.235 118.700 -0.008 0.000 2.780 209 N HA -0.190 4.550 4.740 -0.001 0.000 0.247 209 N C -1.162 174.354 175.510 0.010 0.000 1.076 209 N CA 0.851 53.909 53.050 0.013 0.000 0.688 209 N CB -0.541 37.957 38.487 0.018 0.000 0.957 209 N HN 0.617 nan 8.380 nan 0.000 0.551 210 K N 0.000 120.405 120.400 0.008 0.000 2.780 210 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 210 K CA 0.000 56.293 56.287 0.009 0.000 0.838 210 K CB 0.000 32.504 32.500 0.007 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543