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 2xat_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYFESPFRGK LLSEQVSNPN IRVGRYSYYS GYYHGHSFDD CARYLMPDRD DATA SEQUENCE DVDKLVIGSF CSIGSGAAFI MAGNQGHRAE WASTFPFHFM HEEPAFAGAV DATA SEQUENCE NGYQPAGDTL IGHEVWIGTE AMFMPGVRVG HGAIIGSRAL VTGDVEPYAI DATA SEQUENCE VGGNPARTIR KRFSDGDIQN LLEMAWWDWP LADIEAAMPL LCTGDIPALY DATA SEQUENCE QHWKQRQA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.568 175.510 0.097 0.000 1.280 3 N CA 0.000 53.074 53.050 0.040 0.000 0.885 3 N CB 0.000 38.439 38.487 -0.079 0.000 1.341 4 Y N 2.886 123.164 120.300 -0.038 0.000 2.384 4 Y HA 0.225 4.775 4.550 0.001 0.000 0.289 4 Y C -0.492 175.169 175.900 -0.399 0.000 1.152 4 Y CA 1.314 59.275 58.100 -0.232 0.000 1.258 4 Y CB -0.007 38.241 38.460 -0.353 0.000 0.979 4 Y HN 0.475 nan 8.280 nan 0.000 0.549 5 F N 0.476 120.422 119.950 -0.007 0.000 2.480 5 F HA 0.271 4.799 4.527 0.001 0.000 0.329 5 F C 1.303 177.145 175.800 0.069 0.000 1.091 5 F CA -0.830 57.147 58.000 -0.040 0.000 0.972 5 F CB 1.255 40.276 39.000 0.034 0.000 1.150 5 F HN -0.081 nan 8.300 nan 0.000 0.467 6 E N 0.067 120.390 120.200 0.205 0.000 2.318 6 E HA 0.076 4.426 4.350 0.001 0.000 0.193 6 E C 0.223 176.917 176.600 0.158 0.000 0.998 6 E CA 0.452 56.949 56.400 0.160 0.000 0.859 6 E CB 0.566 30.305 29.700 0.065 0.000 0.812 6 E HN 0.378 nan 8.360 nan 0.000 0.492 7 S N 0.587 116.341 115.700 0.089 0.000 2.547 7 S HA 0.263 4.733 4.470 0.001 0.000 0.270 7 S C -2.502 171.791 174.600 -0.512 0.000 1.150 7 S CA -1.217 56.840 58.200 -0.238 0.000 0.850 7 S CB 2.294 65.469 63.200 -0.042 0.000 1.118 7 S HN -0.250 nan 8.310 nan 0.000 0.461 8 P HA 0.118 nan 4.420 nan 0.000 0.226 8 P C 0.549 177.358 177.300 -0.818 0.000 1.153 8 P CA 0.785 63.198 63.100 -1.144 0.000 0.777 8 P CB -0.273 30.520 31.700 -1.512 0.000 0.794 9 F N 0.074 119.898 119.950 -0.211 0.000 2.645 9 F HA 0.384 4.911 4.527 0.001 0.000 0.300 9 F C 1.523 177.281 175.800 -0.070 0.000 1.115 9 F CA -0.117 57.822 58.000 -0.102 0.000 1.355 9 F CB -0.358 38.591 39.000 -0.084 0.000 1.026 9 F HN -0.195 nan 8.300 nan 0.000 0.536 10 R N 0.565 121.085 120.500 0.032 0.000 2.659 10 R HA 0.636 4.977 4.340 0.001 0.000 0.290 10 R C -0.168 176.173 176.300 0.069 0.000 1.253 10 R CA -0.265 55.862 56.100 0.045 0.000 1.010 10 R CB -0.329 30.004 30.300 0.055 0.000 1.236 10 R HN 0.225 nan 8.270 nan 0.000 0.413 11 G N 0.753 109.604 108.800 0.085 0.000 2.535 11 G HA2 0.632 4.592 3.960 0.001 0.000 0.303 11 G HA3 0.632 4.592 3.960 0.001 0.000 0.303 11 G C -0.494 174.575 174.900 0.283 0.000 1.237 11 G CA -0.592 44.633 45.100 0.207 0.000 0.986 11 G HN 0.598 nan 8.290 nan 0.000 0.494 12 K N -0.453 120.217 120.400 0.450 0.000 2.318 12 K HA 0.427 4.747 4.320 0.001 0.000 0.249 12 K C -0.026 176.756 176.600 0.304 0.000 0.942 12 K CA -0.662 55.791 56.287 0.278 0.000 0.808 12 K CB 2.470 35.063 32.500 0.154 0.000 1.189 12 K HN 0.266 nan 8.250 nan 0.000 0.428 13 L N 3.340 124.671 121.223 0.179 0.000 2.536 13 L HA -0.140 4.201 4.340 0.001 0.000 0.294 13 L C 1.431 178.375 176.870 0.123 0.000 1.257 13 L CA 0.295 55.219 54.840 0.140 0.000 0.850 13 L CB 0.083 42.163 42.059 0.034 0.000 1.105 13 L HN 0.641 nan 8.230 nan 0.000 0.517 14 L N 1.962 123.202 121.223 0.029 0.000 2.072 14 L HA -0.149 4.192 4.340 0.001 0.000 0.205 14 L C 2.874 179.726 176.870 -0.031 0.000 1.079 14 L CA 1.433 56.226 54.840 -0.079 0.000 0.752 14 L CB -0.660 41.232 42.059 -0.280 0.000 0.906 14 L HN 0.968 nan 8.230 nan 0.000 0.436 15 S N 0.357 116.027 115.700 -0.050 0.000 2.440 15 S HA -0.209 4.262 4.470 0.001 0.000 0.240 15 S C 1.841 176.438 174.600 -0.005 0.000 1.014 15 S CA 1.948 60.121 58.200 -0.046 0.000 0.980 15 S CB -0.566 62.583 63.200 -0.085 0.000 0.775 15 S HN 0.525 nan 8.310 nan 0.000 0.499 16 E N 0.182 120.400 120.200 0.030 0.000 2.481 16 E HA 0.243 4.593 4.350 0.001 0.000 0.198 16 E C 1.337 178.005 176.600 0.113 0.000 1.027 16 E CA 0.527 56.961 56.400 0.056 0.000 0.900 16 E CB -0.536 29.193 29.700 0.048 0.000 0.993 16 E HN 1.003 nan 8.360 nan 0.000 0.482 17 Q N -1.678 118.204 119.800 0.137 0.000 2.167 17 Q HA 0.288 4.628 4.340 0.001 0.000 0.251 17 Q C 0.557 176.625 176.000 0.114 0.000 0.768 17 Q CA 0.018 55.926 55.803 0.175 0.000 0.944 17 Q CB 0.017 28.956 28.738 0.334 0.000 1.179 17 Q HN 0.175 nan 8.270 nan 0.000 0.478 18 V N 1.796 121.778 119.914 0.114 0.000 2.999 18 V HA 0.054 4.175 4.120 0.001 0.000 0.307 18 V C 0.840 176.963 176.094 0.048 0.000 1.084 18 V CA 1.107 63.473 62.300 0.109 0.000 1.155 18 V CB 1.473 33.349 31.823 0.088 0.000 0.975 18 V HN 0.494 nan 8.190 nan 0.000 0.490 19 S N 1.419 117.136 115.700 0.028 0.000 2.590 19 S HA 0.061 4.531 4.470 0.001 0.000 0.281 19 S C 0.629 175.225 174.600 -0.006 0.000 1.068 19 S CA -0.223 57.979 58.200 0.003 0.000 1.193 19 S CB -0.103 63.090 63.200 -0.011 0.000 1.040 19 S HN 0.821 nan 8.310 nan 0.000 0.544 20 N N 2.918 121.613 118.700 -0.010 0.000 2.483 20 N HA 0.208 4.948 4.740 0.001 0.000 0.264 20 N C -2.133 173.367 175.510 -0.017 0.000 1.197 20 N CA -1.203 51.835 53.050 -0.020 0.000 0.927 20 N CB 1.499 39.967 38.487 -0.032 0.000 1.065 20 N HN 0.125 nan 8.380 nan 0.000 0.461 21 P HA -0.014 nan 4.420 nan 0.000 0.225 21 P C 0.235 177.521 177.300 -0.023 0.000 1.148 21 P CA 0.945 64.034 63.100 -0.018 0.000 0.779 21 P CB 0.273 31.964 31.700 -0.015 0.000 0.780 22 N N -0.527 118.157 118.700 -0.028 0.000 2.314 22 N HA 0.117 4.858 4.740 0.001 0.000 0.200 22 N C 0.082 175.562 175.510 -0.051 0.000 1.135 22 N CA 0.231 53.259 53.050 -0.035 0.000 0.835 22 N CB 0.401 38.870 38.487 -0.031 0.000 0.989 22 N HN 0.259 nan 8.380 nan 0.000 0.478 23 I N 1.431 121.975 120.570 -0.044 0.000 2.390 23 I HA 0.229 4.399 4.170 0.001 0.000 0.283 23 I C 0.485 176.571 176.117 -0.053 0.000 1.016 23 I CA -0.517 60.753 61.300 -0.049 0.000 1.151 23 I CB 1.196 39.198 38.000 0.003 0.000 1.293 23 I HN -0.092 nan 8.210 nan 0.000 0.458 24 R N 6.410 126.859 120.500 -0.084 0.000 2.215 24 R HA 0.664 5.004 4.340 0.001 0.000 0.337 24 R C -0.690 175.538 176.300 -0.120 0.000 1.010 24 R CA -0.573 55.475 56.100 -0.087 0.000 0.871 24 R CB 0.734 30.985 30.300 -0.082 0.000 1.134 24 R HN 0.553 nan 8.270 nan 0.000 0.477 25 V N 0.250 120.094 119.914 -0.116 0.000 2.713 25 V HA 0.973 5.094 4.120 0.001 0.000 0.307 25 V C 0.658 176.669 176.094 -0.138 0.000 1.052 25 V CA -0.334 61.872 62.300 -0.157 0.000 0.967 25 V CB 1.807 33.522 31.823 -0.181 0.000 1.019 25 V HN 0.854 nan 8.190 nan 0.000 0.459 26 G N 2.887 111.594 108.800 -0.156 0.000 2.531 26 G HA2 0.552 4.513 3.960 0.001 0.000 0.313 26 G HA3 0.552 4.513 3.960 0.001 0.000 0.313 26 G C -0.102 174.707 174.900 -0.152 0.000 1.238 26 G CA -1.143 43.883 45.100 -0.123 0.000 0.994 26 G HN 1.225 nan 8.290 nan 0.000 0.493 27 R N -1.678 118.723 120.500 -0.164 0.000 2.643 27 R HA 0.227 4.568 4.340 0.001 0.000 0.270 27 R C -0.174 175.900 176.300 -0.377 0.000 1.061 27 R CA -0.117 55.792 56.100 -0.317 0.000 1.107 27 R CB 0.120 30.245 30.300 -0.291 0.000 0.999 27 R HN 0.657 nan 8.270 nan 0.000 0.460 28 Y N -1.065 119.070 120.300 -0.275 0.000 4.522 28 Y HA -0.356 4.194 4.550 0.001 0.000 0.299 28 Y C 0.421 176.287 175.900 -0.057 0.000 1.035 28 Y CA 1.500 59.458 58.100 -0.236 0.000 2.036 28 Y CB -1.817 36.312 38.460 -0.552 0.000 1.132 28 Y HN 0.722 nan 8.280 nan 0.000 0.471 29 S N 0.907 116.609 115.700 0.004 0.000 2.558 29 S HA 0.340 4.810 4.470 0.001 0.000 0.288 29 S C -0.340 174.349 174.600 0.148 0.000 1.318 29 S CA 0.456 58.690 58.200 0.057 0.000 1.056 29 S CB 0.348 63.491 63.200 -0.095 0.000 0.853 29 S HN 0.385 nan 8.310 nan 0.000 0.505 30 Y N 0.444 120.747 120.300 0.005 0.000 2.689 30 Y HA 0.729 5.279 4.550 0.001 0.000 0.333 30 Y C -1.522 174.457 175.900 0.132 0.000 1.190 30 Y CA -1.752 56.377 58.100 0.049 0.000 1.063 30 Y CB 0.965 39.477 38.460 0.087 0.000 1.294 30 Y HN 0.539 nan 8.280 nan 0.000 0.466 31 Y N 1.068 121.419 120.300 0.085 0.000 2.396 31 Y HA 0.597 5.147 4.550 0.001 0.000 0.332 31 Y C -1.356 174.644 175.900 0.168 0.000 1.034 31 Y CA -1.023 57.106 58.100 0.048 0.000 1.057 31 Y CB 2.247 40.826 38.460 0.199 0.000 1.220 31 Y HN 0.839 nan 8.280 nan 0.000 0.440 32 S N 4.360 119.730 115.700 -0.549 0.000 2.505 32 S HA 0.548 5.019 4.470 0.001 0.000 0.280 32 S C -0.029 173.852 174.600 -1.199 0.000 1.197 32 S CA 0.108 57.874 58.200 -0.723 0.000 1.138 32 S CB -0.414 62.661 63.200 -0.208 0.000 1.010 32 S HN 1.122 nan 8.310 nan 0.000 0.480 33 G N 3.572 111.199 108.800 -1.955 0.000 4.912 33 G HA2 0.192 4.152 3.960 0.001 0.000 0.307 33 G HA3 0.192 4.152 3.960 0.001 0.000 0.307 33 G C 0.244 174.726 174.900 -0.696 0.000 1.381 33 G CA -0.436 43.980 45.100 -1.140 0.000 1.057 33 G HN 0.792 nan 8.290 nan 0.000 0.593 34 Y N 0.592 120.397 120.300 -0.825 0.000 2.274 34 Y HA -0.108 4.442 4.550 0.001 0.000 0.290 34 Y C 1.479 177.195 175.900 -0.306 0.000 1.145 34 Y CA 1.203 59.047 58.100 -0.427 0.000 1.203 34 Y CB 0.142 38.256 38.460 -0.577 0.000 0.984 34 Y HN 0.348 nan 8.280 nan 0.000 0.533 35 Y N -0.438 119.871 120.300 0.015 0.000 2.553 35 Y HA 0.032 4.582 4.550 0.001 0.000 0.303 35 Y C 0.811 176.469 175.900 -0.403 0.000 1.194 35 Y CA 0.843 58.866 58.100 -0.129 0.000 1.305 35 Y CB -0.498 37.916 38.460 -0.076 0.000 1.045 35 Y HN 0.376 nan 8.280 nan 0.000 0.514 36 H N -3.231 115.852 119.070 0.021 0.000 3.480 36 H HA 0.298 4.855 4.556 0.001 0.000 0.257 36 H C 1.978 177.367 175.328 0.101 0.000 1.196 36 H CA 0.015 56.108 56.048 0.075 0.000 1.100 36 H CB 0.621 30.425 29.762 0.070 0.000 1.683 36 H HN 0.137 nan 8.280 nan 0.000 0.702 37 G N 1.361 110.238 108.800 0.129 0.000 2.485 37 G HA2 -0.415 3.545 3.960 0.001 0.000 0.255 37 G HA3 -0.415 3.545 3.960 0.001 0.000 0.255 37 G C 0.560 175.659 174.900 0.331 0.000 0.992 37 G CA 1.488 46.708 45.100 0.200 0.000 0.643 37 G HN 0.689 nan 8.290 nan 0.000 0.565 38 H N 0.568 119.833 119.070 0.324 0.000 2.482 38 H HA 0.685 5.242 4.556 0.001 0.000 0.344 38 H C 0.698 176.235 175.328 0.349 0.000 1.151 38 H CA 0.050 56.229 56.048 0.219 0.000 1.300 38 H CB 1.024 30.847 29.762 0.103 0.000 1.494 38 H HN 0.400 nan 8.280 nan 0.000 0.542 39 S N 1.653 117.409 115.700 0.095 0.000 2.589 39 S HA -0.084 4.386 4.470 0.001 0.000 0.265 39 S C 1.086 175.818 174.600 0.220 0.000 1.342 39 S CA -0.525 57.666 58.200 -0.013 0.000 1.005 39 S CB 0.096 62.945 63.200 -0.584 0.000 0.909 39 S HN 0.587 nan 8.310 nan 0.000 0.555 40 F N 1.703 121.718 119.950 0.107 0.000 2.192 40 F HA -0.146 4.381 4.527 0.001 0.000 0.301 40 F C 1.986 177.737 175.800 -0.082 0.000 1.079 40 F CA 2.232 60.135 58.000 -0.162 0.000 1.303 40 F CB -0.555 38.385 39.000 -0.101 0.000 1.024 40 F HN 0.731 nan 8.300 nan 0.000 0.494 41 D N 0.422 120.805 120.400 -0.029 0.000 2.133 41 D HA -0.230 4.410 4.640 0.001 0.000 0.192 41 D C 1.629 177.808 176.300 -0.202 0.000 1.001 41 D CA 1.817 55.752 54.000 -0.108 0.000 0.844 41 D CB -0.432 40.332 40.800 -0.061 0.000 0.944 41 D HN 0.383 nan 8.370 nan 0.000 0.447 42 D N -0.451 119.862 120.400 -0.146 0.000 2.378 42 D HA -0.051 4.589 4.640 0.001 0.000 0.227 42 D C 1.708 177.827 176.300 -0.301 0.000 1.012 42 D CA 0.074 53.932 54.000 -0.236 0.000 0.905 42 D CB -0.018 40.581 40.800 -0.336 0.000 0.895 42 D HN 0.259 nan 8.370 nan 0.000 0.532 43 C N 0.781 119.872 119.300 -0.349 0.000 2.485 43 C HA 0.182 4.642 4.460 0.001 0.000 0.277 43 C C 1.550 176.381 174.990 -0.265 0.000 1.376 43 C CA -0.305 58.482 59.018 -0.386 0.000 1.759 43 C CB -0.568 26.687 27.740 -0.808 0.000 1.970 43 C HN 0.258 nan 8.230 nan 0.000 0.509 44 A N 2.253 124.900 122.820 -0.288 0.000 2.666 44 A HA 0.393 4.714 4.320 0.001 0.000 0.312 44 A C 0.158 177.624 177.584 -0.197 0.000 1.471 44 A CA -0.062 51.886 52.037 -0.147 0.000 1.134 44 A CB -0.091 18.803 19.000 -0.176 0.000 1.129 44 A HN 0.554 nan 8.150 nan 0.000 0.539 45 R N 1.997 122.345 120.500 -0.253 0.000 2.438 45 R HA 0.240 4.580 4.340 0.001 0.000 0.287 45 R C -0.663 175.375 176.300 -0.437 0.000 1.077 45 R CA -0.274 55.507 56.100 -0.532 0.000 1.034 45 R CB 0.081 29.892 30.300 -0.816 0.000 0.993 45 R HN 0.733 nan 8.270 nan 0.000 0.459 46 Y N -1.685 118.578 120.300 -0.062 0.000 4.409 46 Y HA -0.222 4.329 4.550 0.001 0.000 0.228 46 Y C -0.125 175.745 175.900 -0.050 0.000 1.108 46 Y CA -0.312 57.754 58.100 -0.057 0.000 1.955 46 Y CB -2.157 36.274 38.460 -0.048 0.000 1.615 46 Y HN 0.491 nan 8.280 nan 0.000 0.665 47 L N 1.436 122.674 121.223 0.026 0.000 2.265 47 L HA 0.477 4.817 4.340 0.001 0.000 0.288 47 L C 0.262 177.129 176.870 -0.006 0.000 1.058 47 L CA -0.613 54.229 54.840 0.004 0.000 0.809 47 L CB 0.595 42.630 42.059 -0.039 0.000 1.179 47 L HN 0.151 nan 8.230 nan 0.000 0.429 48 M N 8.153 127.751 119.600 -0.004 0.000 2.120 48 M HA 0.288 4.768 4.480 0.001 0.000 0.354 48 M C -1.464 174.826 176.300 -0.017 0.000 1.287 48 M CA -1.529 53.763 55.300 -0.013 0.000 1.103 48 M CB 1.036 33.624 32.600 -0.020 0.000 1.623 48 M HN 0.416 nan 8.290 nan 0.000 0.471 49 P HA 0.051 nan 4.420 nan 0.000 0.240 49 P C 0.658 177.949 177.300 -0.015 0.000 1.190 49 P CA 1.048 64.137 63.100 -0.019 0.000 0.781 49 P CB -0.246 31.441 31.700 -0.022 0.000 0.931 50 D N -0.822 119.570 120.400 -0.014 0.000 2.305 50 D HA 0.124 4.765 4.640 0.001 0.000 0.206 50 D C 1.417 177.711 176.300 -0.010 0.000 0.974 50 D CA 0.735 54.728 54.000 -0.012 0.000 0.871 50 D CB -0.219 40.574 40.800 -0.011 0.000 0.947 50 D HN 0.286 nan 8.370 nan 0.000 0.516 51 R N -1.328 119.165 120.500 -0.012 0.000 2.782 51 R HA 0.696 5.036 4.340 0.001 0.000 0.258 51 R C 0.597 176.894 176.300 -0.004 0.000 1.055 51 R CA 0.496 56.591 56.100 -0.008 0.000 1.065 51 R CB 0.094 30.386 30.300 -0.014 0.000 1.172 51 R HN 0.395 nan 8.270 nan 0.000 0.510 52 D N -1.706 118.695 120.400 0.001 0.000 2.520 52 D HA 0.296 4.937 4.640 0.001 0.000 0.223 52 D C 0.802 177.109 176.300 0.011 0.000 1.186 52 D CA 0.866 54.867 54.000 0.003 0.000 0.821 52 D CB 0.485 41.286 40.800 0.002 0.000 1.072 52 D HN 0.891 nan 8.370 nan 0.000 0.518 53 D N 0.288 120.699 120.400 0.018 0.000 2.460 53 D HA 0.469 5.109 4.640 0.001 0.000 0.229 53 D C 0.835 177.168 176.300 0.056 0.000 1.170 53 D CA 0.711 54.731 54.000 0.035 0.000 0.827 53 D CB -0.245 40.578 40.800 0.038 0.000 0.973 53 D HN 0.789 nan 8.370 nan 0.000 0.496 54 V N -4.071 115.869 119.914 0.043 0.000 3.046 54 V HA 0.592 4.712 4.120 0.001 0.000 0.316 54 V C -0.686 175.436 176.094 0.045 0.000 1.104 54 V CA -1.377 60.962 62.300 0.066 0.000 1.006 54 V CB 1.849 33.698 31.823 0.043 0.000 1.058 54 V HN 0.053 nan 8.190 nan 0.000 0.440 55 D N 1.628 122.063 120.400 0.058 0.000 2.443 55 D HA 0.325 4.965 4.640 0.001 0.000 0.239 55 D C -0.242 176.056 176.300 -0.004 0.000 1.136 55 D CA 0.401 54.414 54.000 0.022 0.000 0.879 55 D CB 0.996 41.813 40.800 0.029 0.000 1.195 55 D HN 0.593 nan 8.370 nan 0.000 0.443 56 K N 0.675 121.056 120.400 -0.032 0.000 2.208 56 K HA 0.488 4.809 4.320 0.001 0.000 0.247 56 K C -0.577 175.963 176.600 -0.101 0.000 0.953 56 K CA -0.959 55.293 56.287 -0.057 0.000 0.837 56 K CB 1.591 34.058 32.500 -0.056 0.000 1.131 56 K HN 0.167 nan 8.250 nan 0.000 0.431 57 L N 2.305 123.445 121.223 -0.138 0.000 2.255 57 L HA 0.364 4.704 4.340 0.001 0.000 0.289 57 L C -1.362 175.367 176.870 -0.235 0.000 1.046 57 L CA -0.310 54.389 54.840 -0.236 0.000 0.816 57 L CB 0.915 42.783 42.059 -0.319 0.000 1.197 57 L HN 0.347 nan 8.230 nan 0.000 0.427 58 V N 7.067 126.830 119.914 -0.250 0.000 2.398 58 V HA 0.478 4.598 4.120 0.001 0.000 0.286 58 V C 0.113 176.024 176.094 -0.305 0.000 1.026 58 V CA -0.384 61.776 62.300 -0.233 0.000 0.868 58 V CB 1.413 33.123 31.823 -0.189 0.000 0.982 58 V HN 0.629 nan 8.190 nan 0.000 0.443 59 I N 3.632 124.025 120.570 -0.295 0.000 2.436 59 I HA 0.565 4.735 4.170 0.001 0.000 0.289 59 I C 1.100 177.020 176.117 -0.328 0.000 1.010 59 I CA -0.133 60.970 61.300 -0.328 0.000 1.098 59 I CB 1.886 39.694 38.000 -0.319 0.000 1.266 59 I HN 0.741 nan 8.210 nan 0.000 0.434 60 G N 3.469 112.012 108.800 -0.428 0.000 2.466 60 G HA2 0.445 4.406 3.960 0.001 0.000 0.279 60 G HA3 0.445 4.406 3.960 0.001 0.000 0.279 60 G C 0.118 174.825 174.900 -0.322 0.000 1.410 60 G CA 0.171 44.909 45.100 -0.603 0.000 1.065 60 G HN 0.745 nan 8.290 nan 0.000 0.547 61 S N -2.697 112.922 115.700 -0.135 0.000 2.654 61 S HA 0.603 5.074 4.470 0.001 0.000 0.283 61 S C 0.173 174.882 174.600 0.182 0.000 1.180 61 S CA -0.447 57.792 58.200 0.065 0.000 1.021 61 S CB 0.267 63.616 63.200 0.247 0.000 1.018 61 S HN 1.091 nan 8.310 nan 0.000 0.532 62 F N -0.723 119.339 119.950 0.186 0.000 3.084 62 F HA -0.206 4.322 4.527 0.001 0.000 0.286 62 F C 0.587 176.483 175.800 0.161 0.000 0.855 62 F CA -0.410 57.725 58.000 0.225 0.000 1.091 62 F CB -2.440 36.698 39.000 0.231 0.000 1.177 62 F HN 0.539 nan 8.300 nan 0.000 0.542 63 C N 0.642 120.040 119.300 0.164 0.000 2.466 63 C HA 0.596 5.057 4.460 0.001 0.000 0.379 63 C C 0.923 175.929 174.990 0.027 0.000 1.251 63 C CA -0.365 58.704 59.018 0.085 0.000 2.263 63 C CB 1.200 28.923 27.740 -0.028 0.000 2.511 63 C HN 0.420 nan 8.230 nan 0.000 0.573 64 S N 2.855 118.559 115.700 0.008 0.000 2.622 64 S HA 0.446 4.916 4.470 0.001 0.000 0.283 64 S C -0.494 174.056 174.600 -0.083 0.000 1.197 64 S CA -0.217 57.810 58.200 -0.288 0.000 1.146 64 S CB 0.107 63.267 63.200 -0.066 0.000 1.007 64 S HN 0.538 nan 8.310 nan 0.000 0.478 65 I N 2.869 123.323 120.570 -0.193 0.000 2.312 65 I HA 0.338 4.508 4.170 0.001 0.000 0.291 65 I C 1.147 177.354 176.117 0.150 0.000 1.031 65 I CA -0.465 60.910 61.300 0.124 0.000 1.293 65 I CB 0.723 38.899 38.000 0.293 0.000 1.403 65 I HN 0.627 nan 8.210 nan 0.000 0.484 66 G N 3.897 112.798 108.800 0.168 0.000 2.527 66 G HA2 0.136 4.096 3.960 0.001 0.000 0.248 66 G HA3 0.136 4.096 3.960 0.001 0.000 0.248 66 G C 0.070 175.025 174.900 0.092 0.000 1.231 66 G CA -0.314 44.845 45.100 0.098 0.000 0.838 66 G HN 0.580 nan 8.290 nan 0.000 0.570 67 S N -0.338 115.341 115.700 -0.034 0.000 2.561 67 S HA 0.331 4.801 4.470 0.001 0.000 0.294 67 S C 1.779 176.347 174.600 -0.053 0.000 1.294 67 S CA 1.436 59.618 58.200 -0.031 0.000 1.055 67 S CB -0.032 63.255 63.200 0.145 0.000 0.819 67 S HN 2.182 nan 8.310 nan 0.000 0.503 68 G N 2.457 111.060 108.800 -0.328 0.000 2.189 68 G HA2 -0.216 3.744 3.960 0.001 0.000 0.267 68 G HA3 -0.216 3.744 3.960 0.001 0.000 0.267 68 G C 0.381 175.102 174.900 -0.299 0.000 0.975 68 G CA 0.372 44.962 45.100 -0.849 0.000 0.644 68 G HN 1.476 nan 8.290 nan 0.000 0.537 69 A N -0.365 122.403 122.820 -0.087 0.000 2.536 69 A HA 0.698 5.018 4.320 0.001 0.000 0.234 69 A C 0.775 178.151 177.584 -0.347 0.000 1.076 69 A CA 1.471 53.400 52.037 -0.179 0.000 0.769 69 A CB 0.407 19.373 19.000 -0.058 0.000 1.020 69 A HN 2.295 nan 8.150 nan 0.000 0.508 70 A N 0.683 123.204 122.820 -0.499 0.000 2.488 70 A HA 0.643 4.964 4.320 0.001 0.000 0.295 70 A C -1.150 176.145 177.584 -0.482 0.000 1.045 70 A CA -0.504 51.257 52.037 -0.460 0.000 0.703 70 A CB 0.750 19.590 19.000 -0.266 0.000 1.271 70 A HN 0.771 nan 8.150 nan 0.000 0.400 71 F N 3.556 123.482 119.950 -0.041 0.000 2.325 71 F HA 0.401 4.929 4.527 0.001 0.000 0.369 71 F C 0.238 176.006 175.800 -0.054 0.000 1.095 71 F CA -0.958 57.043 58.000 0.003 0.000 1.082 71 F CB 1.119 40.070 39.000 -0.081 0.000 1.289 71 F HN 0.303 nan 8.300 nan 0.000 0.462 72 I N 5.211 125.855 120.570 0.124 0.000 2.505 72 I HA 0.068 4.239 4.170 0.001 0.000 0.287 72 I C 0.360 176.564 176.117 0.146 0.000 1.104 72 I CA 0.165 61.526 61.300 0.102 0.000 1.387 72 I CB -0.317 37.749 38.000 0.110 0.000 1.404 72 I HN 0.584 nan 8.210 nan 0.000 0.528 73 M N 4.224 123.927 119.600 0.171 0.000 2.653 73 M HA 0.510 4.990 4.480 0.001 0.000 0.262 73 M C 1.043 177.463 176.300 0.201 0.000 1.002 73 M CA -0.651 54.742 55.300 0.154 0.000 1.084 73 M CB -0.183 32.475 32.600 0.098 0.000 1.511 73 M HN 0.549 nan 8.290 nan 0.000 0.612 74 A N 0.146 123.065 122.820 0.165 0.000 2.872 74 A HA 0.015 4.335 4.320 0.001 0.000 0.273 74 A C 1.088 178.815 177.584 0.238 0.000 1.442 74 A CA 1.729 53.881 52.037 0.193 0.000 0.801 74 A CB -2.411 16.652 19.000 0.105 0.000 1.031 74 A HN 1.878 nan 8.150 nan 0.000 0.582 75 G N 0.746 109.629 108.800 0.138 0.000 2.684 75 G HA2 -0.379 3.581 3.960 0.001 0.000 0.332 75 G HA3 -0.379 3.581 3.960 0.001 0.000 0.332 75 G C 0.766 175.665 174.900 -0.001 0.000 1.306 75 G CA 1.263 46.376 45.100 0.021 0.000 1.002 75 G HN 2.266 nan 8.290 nan 0.000 0.545 76 N N 1.176 119.830 118.700 -0.078 0.000 2.461 76 N HA 0.056 4.796 4.740 0.001 0.000 0.188 76 N C 1.164 176.675 175.510 0.002 0.000 1.134 76 N CA 1.406 54.417 53.050 -0.066 0.000 0.878 76 N CB -0.055 38.346 38.487 -0.144 0.000 0.972 76 N HN 0.954 nan 8.380 nan 0.000 0.456 77 Q N -1.568 118.266 119.800 0.057 0.000 2.468 77 Q HA -0.185 4.156 4.340 0.001 0.000 0.256 77 Q C 0.771 176.597 176.000 -0.289 0.000 0.984 77 Q CA 0.725 56.484 55.803 -0.073 0.000 1.110 77 Q CB -1.934 26.724 28.738 -0.134 0.000 1.527 77 Q HN 0.683 nan 8.270 nan 0.000 0.535 78 G N -1.330 107.405 108.800 -0.108 0.000 2.176 78 G HA2 -0.306 3.655 3.960 0.001 0.000 0.253 78 G HA3 -0.306 3.655 3.960 0.001 0.000 0.253 78 G C -0.136 174.566 174.900 -0.329 0.000 0.979 78 G CA 0.272 45.265 45.100 -0.179 0.000 0.641 78 G HN 0.558 nan 8.290 nan 0.000 0.530 79 H N 0.537 119.480 119.070 -0.211 0.000 2.502 79 H HA 0.518 5.074 4.556 0.001 0.000 0.327 79 H C 0.257 175.411 175.328 -0.290 0.000 1.099 79 H CA -0.134 55.780 56.048 -0.223 0.000 1.323 79 H CB 0.874 30.512 29.762 -0.208 0.000 1.450 79 H HN 0.093 nan 8.280 nan 0.000 0.502 80 R N 1.851 122.202 120.500 -0.248 0.000 2.412 80 R HA 0.254 4.595 4.340 0.001 0.000 0.304 80 R C 0.611 176.777 176.300 -0.225 0.000 1.066 80 R CA -0.456 55.377 56.100 -0.445 0.000 0.923 80 R CB 1.613 31.197 30.300 -1.194 0.000 1.156 80 R HN 0.737 nan 8.270 nan 0.000 0.513 81 A N 2.645 125.381 122.820 -0.139 0.000 2.024 81 A HA -0.184 4.136 4.320 0.001 0.000 0.220 81 A C 1.593 179.173 177.584 -0.007 0.000 1.164 81 A CA 1.519 53.523 52.037 -0.054 0.000 0.643 81 A CB -0.075 18.893 19.000 -0.053 0.000 0.806 81 A HN 0.706 nan 8.150 nan 0.000 0.451 82 E N -1.554 118.627 120.200 -0.031 0.000 2.489 82 E HA -0.050 4.300 4.350 0.001 0.000 0.193 82 E C -0.358 176.419 176.600 0.295 0.000 1.057 82 E CA -0.335 56.115 56.400 0.084 0.000 0.866 82 E CB -0.102 29.636 29.700 0.064 0.000 0.916 82 E HN 0.605 nan 8.360 nan 0.000 0.500 83 W N 0.191 121.511 121.300 0.032 0.000 2.390 83 W HA 0.589 5.250 4.660 0.001 0.000 0.362 83 W C 1.450 177.999 176.519 0.050 0.000 1.206 83 W CA -0.960 56.412 57.345 0.044 0.000 1.355 83 W CB 0.850 30.346 29.460 0.061 0.000 1.278 83 W HN -0.030 nan 8.180 nan 0.000 0.653 84 A N 0.791 123.773 122.820 0.271 0.000 2.125 84 A HA -0.002 4.319 4.320 0.001 0.000 0.219 84 A C 0.778 178.475 177.584 0.187 0.000 1.156 84 A CA 1.664 53.804 52.037 0.172 0.000 0.671 84 A CB -0.271 18.793 19.000 0.107 0.000 0.794 84 A HN 0.287 nan 8.150 nan 0.000 0.459 85 S N -1.577 114.282 115.700 0.264 0.000 2.668 85 S HA 0.360 4.830 4.470 0.001 0.000 0.277 85 S C 0.517 175.254 174.600 0.229 0.000 1.170 85 S CA 0.184 58.522 58.200 0.229 0.000 0.994 85 S CB 1.204 64.570 63.200 0.276 0.000 1.051 85 S HN 0.546 nan 8.310 nan 0.000 0.484 86 T N 2.202 116.844 114.554 0.147 0.000 3.284 86 T HA 0.218 4.568 4.350 0.001 0.000 0.252 86 T C 0.241 175.015 174.700 0.124 0.000 1.144 86 T CA -0.058 62.114 62.100 0.119 0.000 1.021 86 T CB -0.692 68.220 68.868 0.073 0.000 0.984 86 T HN 0.463 nan 8.240 nan 0.000 0.545 87 F N 4.147 124.007 119.950 -0.150 0.000 2.427 87 F HA 0.377 4.904 4.527 0.001 0.000 0.352 87 F C -1.927 173.628 175.800 -0.408 0.000 1.100 87 F CA -2.823 54.953 58.000 -0.372 0.000 1.191 87 F CB 1.299 39.818 39.000 -0.801 0.000 1.128 87 F HN -0.042 nan 8.300 nan 0.000 0.533 88 P HA 0.000 nan 4.420 nan 0.000 0.225 88 P C 0.774 178.057 177.300 -0.029 0.000 1.768 88 P CA 0.311 63.198 63.100 -0.356 0.000 0.943 88 P CB -0.623 30.737 31.700 -0.566 0.000 1.936 89 F N 0.869 120.938 119.950 0.197 0.000 2.063 89 F HA -0.251 4.276 4.527 0.001 0.000 0.298 89 F C 2.611 178.554 175.800 0.238 0.000 1.105 89 F CA 2.159 60.270 58.000 0.186 0.000 1.215 89 F CB -1.703 37.314 39.000 0.029 0.000 0.972 89 F HN 0.314 nan 8.300 nan 0.000 0.483 90 H N -1.300 117.966 119.070 0.328 0.000 2.460 90 H HA -0.202 4.355 4.556 0.001 0.000 0.297 90 H C 1.756 177.028 175.328 -0.094 0.000 1.103 90 H CA 1.857 57.950 56.048 0.076 0.000 1.292 90 H CB -0.426 29.289 29.762 -0.077 0.000 1.376 90 H HN 0.233 nan 8.280 nan 0.000 0.531 91 F N -0.544 119.444 119.950 0.064 0.000 2.664 91 F HA 0.137 4.665 4.527 0.001 0.000 0.296 91 F C 1.114 176.908 175.800 -0.008 0.000 1.125 91 F CA 0.177 58.152 58.000 -0.042 0.000 1.444 91 F CB 0.152 39.113 39.000 -0.065 0.000 1.114 91 F HN 0.129 nan 8.300 nan 0.000 0.576 92 M N 0.808 120.566 119.600 0.262 0.000 3.596 92 M HA 0.084 4.564 4.480 0.001 0.000 0.219 92 M C 1.740 178.167 176.300 0.211 0.000 1.471 92 M CA 0.258 55.733 55.300 0.291 0.000 1.644 92 M CB -1.132 31.797 32.600 0.548 0.000 1.083 92 M HN 0.504 nan 8.290 nan 0.000 0.579 93 H N 0.401 119.513 119.070 0.070 0.000 2.543 93 H HA 0.000 4.557 4.556 0.001 0.000 0.286 93 H C 1.827 177.160 175.328 0.008 0.000 1.037 93 H CA 1.763 57.810 56.048 -0.003 0.000 1.250 93 H CB -0.567 29.154 29.762 -0.068 0.000 1.373 93 H HN 0.789 nan 8.280 nan 0.000 0.580 94 E N 0.421 120.640 120.200 0.032 0.000 2.435 94 E HA 0.338 4.689 4.350 0.001 0.000 0.195 94 E C 1.159 177.735 176.600 -0.039 0.000 1.029 94 E CA 0.771 57.172 56.400 0.003 0.000 0.865 94 E CB -0.279 29.431 29.700 0.018 0.000 0.833 94 E HN 1.078 nan 8.360 nan 0.000 0.510 95 E N 1.432 121.590 120.200 -0.071 0.000 2.113 95 E HA 0.460 4.811 4.350 0.001 0.000 0.273 95 E C -1.959 174.489 176.600 -0.253 0.000 0.924 95 E CA -1.549 54.699 56.400 -0.253 0.000 0.764 95 E CB 0.944 30.298 29.700 -0.576 0.000 1.104 95 E HN 0.109 nan 8.360 nan 0.000 0.406 96 P HA -0.207 nan 4.420 nan 0.000 0.215 96 P C 1.739 178.966 177.300 -0.122 0.000 1.157 96 P CA 2.049 65.076 63.100 -0.121 0.000 0.868 96 P CB 0.088 31.732 31.700 -0.093 0.000 0.788 97 A N -0.186 122.502 122.820 -0.219 0.000 1.971 97 A HA -0.206 4.115 4.320 0.001 0.000 0.222 97 A C 1.311 178.955 177.584 0.100 0.000 1.182 97 A CA 1.637 53.604 52.037 -0.117 0.000 0.649 97 A CB -1.756 17.133 19.000 -0.185 0.000 0.818 97 A HN 0.138 nan 8.150 nan 0.000 0.458 98 F N -0.270 119.675 119.950 -0.009 0.000 2.843 98 F HA 0.493 5.021 4.527 0.001 0.000 0.290 98 F C 1.765 177.575 175.800 0.017 0.000 1.221 98 F CA -0.805 57.200 58.000 0.009 0.000 1.413 98 F CB -1.613 37.511 39.000 0.207 0.000 1.019 98 F HN 0.268 nan 8.300 nan 0.000 0.512 99 A N 0.744 123.643 122.820 0.133 0.000 1.835 99 A HA 0.149 4.470 4.320 0.001 0.000 0.213 99 A C 2.519 180.146 177.584 0.071 0.000 1.210 99 A CA 1.163 53.241 52.037 0.069 0.000 0.605 99 A CB -1.256 17.757 19.000 0.022 0.000 0.860 99 A HN 0.423 nan 8.150 nan 0.000 0.447 100 G N -0.014 108.814 108.800 0.047 0.000 2.615 100 G HA2 0.234 4.195 3.960 0.001 0.000 0.213 100 G HA3 0.234 4.195 3.960 0.001 0.000 0.213 100 G C 0.767 175.702 174.900 0.058 0.000 1.135 100 G CA 0.649 45.770 45.100 0.035 0.000 0.772 100 G HN 0.922 nan 8.290 nan 0.000 0.542 101 A N 0.019 122.900 122.820 0.102 0.000 2.580 101 A HA 0.390 4.710 4.320 0.001 0.000 0.244 101 A C 0.503 178.215 177.584 0.214 0.000 1.045 101 A CA -0.010 52.125 52.037 0.162 0.000 0.761 101 A CB 0.271 19.437 19.000 0.276 0.000 0.962 101 A HN 0.282 nan 8.150 nan 0.000 0.512 102 V N 3.341 123.337 119.914 0.138 0.000 2.785 102 V HA 0.129 4.250 4.120 0.001 0.000 0.300 102 V C 0.873 177.001 176.094 0.057 0.000 1.062 102 V CA -0.894 61.451 62.300 0.074 0.000 1.029 102 V CB 1.325 33.165 31.823 0.029 0.000 1.024 102 V HN 0.935 nan 8.190 nan 0.000 0.477 103 N N 2.565 121.102 118.700 -0.272 0.000 2.399 103 N HA 0.128 4.868 4.740 0.001 0.000 0.259 103 N C 0.885 176.451 175.510 0.094 0.000 1.160 103 N CA 0.386 53.200 53.050 -0.392 0.000 0.946 103 N CB 1.440 39.508 38.487 -0.699 0.000 1.156 103 N HN 0.869 nan 8.380 nan 0.000 0.489 104 G N 2.935 111.857 108.800 0.204 0.000 3.088 104 G HA2 -0.115 3.845 3.960 0.001 0.000 0.212 104 G HA3 -0.115 3.845 3.960 0.001 0.000 0.212 104 G C 0.301 175.148 174.900 -0.087 0.000 1.173 104 G CA -0.167 44.895 45.100 -0.063 0.000 0.779 104 G HN 0.670 nan 8.290 nan 0.000 0.540 105 Y N 1.888 122.193 120.300 0.009 0.000 2.497 105 Y HA 0.356 4.906 4.550 0.001 0.000 0.334 105 Y C 0.242 176.121 175.900 -0.036 0.000 1.199 105 Y CA -0.681 57.417 58.100 -0.003 0.000 1.425 105 Y CB 0.619 39.151 38.460 0.122 0.000 1.291 105 Y HN 0.358 nan 8.280 nan 0.000 0.562 106 Q N 7.257 126.366 119.800 -1.152 0.000 2.313 106 Q HA 0.459 4.799 4.340 0.001 0.000 0.260 106 Q C -3.254 172.198 176.000 -0.914 0.000 0.972 106 Q CA -2.215 53.033 55.803 -0.925 0.000 0.886 106 Q CB 2.278 30.780 28.738 -0.394 0.000 1.373 106 Q HN 0.361 nan 8.270 nan 0.000 0.416 107 P HA 0.050 nan 4.420 nan 0.000 0.269 107 P C -0.368 176.828 177.300 -0.174 0.000 1.217 107 P CA 0.215 63.149 63.100 -0.277 0.000 0.783 107 P CB 0.888 32.544 31.700 -0.073 0.000 0.898 108 A N 0.773 123.542 122.820 -0.086 0.000 2.508 108 A HA 0.578 4.899 4.320 0.001 0.000 0.250 108 A C 0.759 178.321 177.584 -0.036 0.000 1.208 108 A CA 0.564 52.563 52.037 -0.064 0.000 0.960 108 A CB -0.403 18.568 19.000 -0.048 0.000 1.099 108 A HN 0.854 nan 8.150 nan 0.000 0.542 109 G N 0.035 108.820 108.800 -0.024 0.000 2.675 109 G HA2 0.017 3.977 3.960 0.001 0.000 0.686 109 G HA3 0.017 3.977 3.960 0.001 0.000 0.686 109 G C -1.217 173.670 174.900 -0.022 0.000 1.215 109 G CA -0.454 44.634 45.100 -0.021 0.000 0.777 109 G HN 0.180 nan 8.290 nan 0.000 0.638 110 D N 0.572 120.954 120.400 -0.031 0.000 2.506 110 D HA 0.298 4.938 4.640 0.001 0.000 0.234 110 D C 0.936 177.196 176.300 -0.066 0.000 1.143 110 D CA 0.980 54.950 54.000 -0.051 0.000 0.871 110 D CB 0.558 41.321 40.800 -0.062 0.000 1.190 110 D HN 0.403 nan 8.370 nan 0.000 0.459 111 T N 2.677 117.176 114.554 -0.091 0.000 2.771 111 T HA 0.427 4.777 4.350 0.001 0.000 0.291 111 T C 0.288 174.877 174.700 -0.184 0.000 0.954 111 T CA -0.527 61.505 62.100 -0.113 0.000 1.045 111 T CB 0.424 69.225 68.868 -0.112 0.000 0.917 111 T HN 0.087 nan 8.240 nan 0.000 0.484 112 L N 4.614 125.727 121.223 -0.182 0.000 2.333 112 L HA 0.562 4.902 4.340 0.001 0.000 0.280 112 L C -0.641 176.060 176.870 -0.281 0.000 1.004 112 L CA -1.072 53.631 54.840 -0.228 0.000 0.820 112 L CB 1.485 43.434 42.059 -0.184 0.000 1.247 112 L HN 0.383 nan 8.230 nan 0.000 0.416 113 I N 2.779 123.142 120.570 -0.346 0.000 2.354 113 I HA 0.332 4.503 4.170 0.001 0.000 0.286 113 I C 1.004 176.865 176.117 -0.426 0.000 1.007 113 I CA -0.158 60.923 61.300 -0.365 0.000 1.167 113 I CB 1.055 38.827 38.000 -0.379 0.000 1.320 113 I HN 0.655 nan 8.210 nan 0.000 0.458 114 G N 5.629 114.131 108.800 -0.497 0.000 2.593 114 G HA2 0.033 3.993 3.960 0.001 0.000 0.279 114 G HA3 0.033 3.993 3.960 0.001 0.000 0.279 114 G C -0.143 174.372 174.900 -0.642 0.000 1.329 114 G CA -0.136 44.500 45.100 -0.773 0.000 1.036 114 G HN 0.625 nan 8.290 nan 0.000 0.555 115 H N -1.047 117.697 119.070 -0.543 0.000 2.607 115 H HA 0.266 4.822 4.556 0.001 0.000 0.367 115 H C 0.638 175.693 175.328 -0.455 0.000 1.181 115 H CA 0.495 56.201 56.048 -0.569 0.000 1.402 115 H CB 0.841 29.786 29.762 -1.361 0.000 1.474 115 H HN 0.701 nan 8.280 nan 0.000 0.596 116 E N 0.405 120.571 120.200 -0.057 0.000 2.228 116 E HA -0.202 4.148 4.350 0.001 0.000 0.213 116 E C -1.287 175.350 176.600 0.061 0.000 1.282 116 E CA -0.110 56.348 56.400 0.096 0.000 0.707 116 E CB -0.644 29.160 29.700 0.174 0.000 1.150 116 E HN 0.264 nan 8.360 nan 0.000 0.362 117 V N 1.662 121.596 119.914 0.033 0.000 2.394 117 V HA 0.304 4.425 4.120 0.001 0.000 0.282 117 V C 0.093 176.319 176.094 0.219 0.000 1.031 117 V CA -0.468 61.874 62.300 0.069 0.000 0.881 117 V CB 1.053 32.862 31.823 -0.023 0.000 0.982 117 V HN 0.367 nan 8.190 nan 0.000 0.451 118 W N 7.468 128.794 121.300 0.043 0.000 2.278 118 W HA 0.653 5.313 4.660 0.001 0.000 0.317 118 W C -0.760 175.803 176.519 0.073 0.000 1.030 118 W CA -1.844 55.536 57.345 0.058 0.000 1.334 118 W CB 0.587 30.091 29.460 0.073 0.000 1.215 118 W HN 0.426 nan 8.180 nan 0.000 0.405 119 I N 6.288 126.995 120.570 0.227 0.000 2.331 119 I HA 0.404 4.574 4.170 0.001 0.000 0.292 119 I C 1.268 177.351 176.117 -0.056 0.000 0.998 119 I CA -0.770 60.584 61.300 0.090 0.000 1.267 119 I CB 0.895 39.060 38.000 0.275 0.000 1.386 119 I HN 0.519 nan 8.210 nan 0.000 0.476 120 G N 3.242 111.908 108.800 -0.224 0.000 2.503 120 G HA2 0.201 4.161 3.960 0.001 0.000 0.257 120 G HA3 0.201 4.161 3.960 0.001 0.000 0.257 120 G C 0.103 174.949 174.900 -0.091 0.000 1.214 120 G CA -0.274 44.693 45.100 -0.222 0.000 0.839 120 G HN 0.571 nan 8.290 nan 0.000 0.559 121 T N 0.265 114.799 114.554 -0.035 0.000 2.939 121 T HA -0.001 4.349 4.350 0.001 0.000 0.312 121 T C 0.985 175.656 174.700 -0.050 0.000 1.064 121 T CA 1.381 63.483 62.100 0.002 0.000 1.136 121 T CB -0.198 68.701 68.868 0.053 0.000 1.035 121 T HN 0.787 nan 8.240 nan 0.000 0.538 122 E N -0.136 120.020 120.200 -0.073 0.000 2.883 122 E HA -0.250 4.100 4.350 0.001 0.000 0.271 122 E C 0.125 176.621 176.600 -0.174 0.000 1.049 122 E CA 0.306 56.635 56.400 -0.118 0.000 0.817 122 E CB -1.538 28.135 29.700 -0.044 0.000 1.407 122 E HN 0.847 nan 8.360 nan 0.000 0.434 123 A N 0.706 123.396 122.820 -0.217 0.000 2.351 123 A HA 0.584 4.904 4.320 0.001 0.000 0.257 123 A C 0.153 177.473 177.584 -0.440 0.000 1.087 123 A CA 0.074 51.899 52.037 -0.354 0.000 0.798 123 A CB 0.663 19.413 19.000 -0.416 0.000 1.033 123 A HN 0.257 nan 8.150 nan 0.000 0.488 124 M N 2.162 121.443 119.600 -0.532 0.000 2.204 124 M HA 0.618 5.099 4.480 0.001 0.000 0.293 124 M C -2.098 173.909 176.300 -0.490 0.000 0.994 124 M CA -0.348 54.701 55.300 -0.418 0.000 0.925 124 M CB 0.912 33.365 32.600 -0.245 0.000 1.577 124 M HN 0.550 nan 8.290 nan 0.000 0.439 125 F N 4.598 124.445 119.950 -0.172 0.000 2.420 125 F HA 0.486 5.013 4.527 0.001 0.000 0.342 125 F C 0.368 176.164 175.800 -0.006 0.000 1.113 125 F CA -0.721 57.252 58.000 -0.044 0.000 1.059 125 F CB 1.174 40.225 39.000 0.085 0.000 1.128 125 F HN 0.451 nan 8.300 nan 0.000 0.475 126 M N 3.300 122.986 119.600 0.143 0.000 2.103 126 M HA 0.267 4.748 4.480 0.001 0.000 0.291 126 M C -2.234 174.135 176.300 0.114 0.000 1.216 126 M CA -2.285 53.068 55.300 0.089 0.000 1.132 126 M CB -0.179 32.441 32.600 0.035 0.000 1.396 126 M HN 0.215 nan 8.290 nan 0.000 0.479 127 P HA 0.226 nan 4.420 nan 0.000 0.271 127 P C 0.648 177.972 177.300 0.039 0.000 1.218 127 P CA 0.411 63.549 63.100 0.063 0.000 0.780 127 P CB 0.382 32.109 31.700 0.045 0.000 0.901 128 G N 0.726 109.541 108.800 0.025 0.000 2.189 128 G HA2 -0.242 3.718 3.960 0.001 0.000 0.267 128 G HA3 -0.242 3.718 3.960 0.001 0.000 0.267 128 G C 0.237 175.142 174.900 0.007 0.000 0.975 128 G CA 0.343 45.446 45.100 0.004 0.000 0.644 128 G HN 0.711 nan 8.290 nan 0.000 0.537 129 V N -2.942 116.995 119.914 0.038 0.000 3.051 129 V HA 0.853 4.973 4.120 0.001 0.000 0.306 129 V C 0.401 176.496 176.094 0.002 0.000 1.083 129 V CA 0.319 62.645 62.300 0.044 0.000 1.104 129 V CB 1.154 33.048 31.823 0.119 0.000 1.027 129 V HN 1.546 nan 8.190 nan 0.000 0.483 130 R N 2.785 123.279 120.500 -0.011 0.000 2.451 130 R HA 0.726 5.066 4.340 0.001 0.000 0.307 130 R C -0.990 175.275 176.300 -0.059 0.000 0.965 130 R CA -0.238 55.825 56.100 -0.062 0.000 0.865 130 R CB 1.071 31.334 30.300 -0.063 0.000 1.174 130 R HN 1.020 nan 8.270 nan 0.000 0.455 131 V N 2.721 122.574 119.914 -0.103 0.000 2.383 131 V HA 0.638 4.758 4.120 0.001 0.000 0.275 131 V C 1.307 177.288 176.094 -0.187 0.000 1.036 131 V CA -0.499 61.749 62.300 -0.087 0.000 0.889 131 V CB 1.430 33.215 31.823 -0.062 0.000 0.985 131 V HN 1.034 nan 8.190 nan 0.000 0.459 132 G N 2.764 111.475 108.800 -0.148 0.000 2.606 132 G HA2 0.279 4.239 3.960 0.001 0.000 0.252 132 G HA3 0.279 4.239 3.960 0.001 0.000 0.252 132 G C -0.289 174.427 174.900 -0.307 0.000 1.206 132 G CA -0.394 44.578 45.100 -0.215 0.000 0.861 132 G HN 0.824 nan 8.290 nan 0.000 0.561 133 H N -0.733 118.188 119.070 -0.248 0.000 2.948 133 H HA 0.293 4.850 4.556 0.001 0.000 0.351 133 H C 1.694 176.674 175.328 -0.580 0.000 1.079 133 H CA 1.336 57.114 56.048 -0.451 0.000 1.407 133 H CB 0.718 30.153 29.762 -0.545 0.000 1.373 133 H HN 0.943 nan 8.280 nan 0.000 0.605 134 G N 0.872 109.426 108.800 -0.409 0.000 2.270 134 G HA2 -0.369 3.591 3.960 0.001 0.000 0.268 134 G HA3 -0.369 3.591 3.960 0.001 0.000 0.268 134 G C 0.747 175.521 174.900 -0.210 0.000 0.982 134 G CA 0.385 45.221 45.100 -0.441 0.000 0.628 134 G HN 0.988 nan 8.290 nan 0.000 0.544 135 A N -0.294 122.424 122.820 -0.170 0.000 2.577 135 A HA 0.489 4.809 4.320 0.001 0.000 0.233 135 A C 0.506 178.122 177.584 0.055 0.000 1.076 135 A CA 0.916 52.935 52.037 -0.030 0.000 0.767 135 A CB 0.183 19.170 19.000 -0.022 0.000 1.017 135 A HN 0.936 nan 8.150 nan 0.000 0.511 136 I N 1.780 122.384 120.570 0.057 0.000 2.466 136 I HA 0.248 4.419 4.170 0.001 0.000 0.289 136 I C -0.828 175.258 176.117 -0.052 0.000 1.026 136 I CA -0.515 60.809 61.300 0.041 0.000 1.078 136 I CB 1.655 39.680 38.000 0.041 0.000 1.249 136 I HN 0.380 nan 8.210 nan 0.000 0.429 137 I N 5.478 125.993 120.570 -0.092 0.000 2.328 137 I HA 0.294 4.464 4.170 0.001 0.000 0.287 137 I C 0.969 176.935 176.117 -0.252 0.000 1.012 137 I CA -0.234 60.996 61.300 -0.116 0.000 1.195 137 I CB 0.789 38.790 38.000 0.002 0.000 1.350 137 I HN 0.565 nan 8.210 nan 0.000 0.464 138 G N 4.826 113.483 108.800 -0.238 0.000 2.630 138 G HA2 0.185 4.145 3.960 0.001 0.000 0.236 138 G HA3 0.185 4.145 3.960 0.001 0.000 0.236 138 G C 0.178 174.930 174.900 -0.248 0.000 1.248 138 G CA -0.330 44.614 45.100 -0.260 0.000 0.844 138 G HN 0.668 nan 8.290 nan 0.000 0.588 139 S N 1.137 116.699 115.700 -0.229 0.000 2.560 139 S HA 0.240 4.711 4.470 0.001 0.000 0.284 139 S C 1.056 175.560 174.600 -0.161 0.000 1.327 139 S CA -0.344 57.748 58.200 -0.179 0.000 1.055 139 S CB 1.037 64.156 63.200 -0.134 0.000 0.868 139 S HN 0.730 nan 8.310 nan 0.000 0.506 140 R N -1.327 119.076 120.500 -0.160 0.000 3.977 140 R HA -0.193 4.148 4.340 0.001 0.000 0.428 140 R C 0.379 176.568 176.300 -0.185 0.000 1.079 140 R CA 1.007 57.015 56.100 -0.153 0.000 1.269 140 R CB -2.379 27.854 30.300 -0.111 0.000 1.856 140 R HN 0.917 nan 8.270 nan 0.000 0.551 141 A N 1.273 123.960 122.820 -0.222 0.000 2.520 141 A HA 0.297 4.617 4.320 0.001 0.000 0.245 141 A C 0.466 177.870 177.584 -0.300 0.000 1.072 141 A CA 0.014 51.910 52.037 -0.236 0.000 0.761 141 A CB 0.214 19.066 19.000 -0.246 0.000 1.004 141 A HN 0.225 nan 8.150 nan 0.000 0.499 142 L N 4.508 125.590 121.223 -0.235 0.000 2.283 142 L HA 0.426 4.766 4.340 0.001 0.000 0.281 142 L C -0.495 176.247 176.870 -0.214 0.000 1.033 142 L CA -0.167 54.530 54.840 -0.237 0.000 0.848 142 L CB 1.194 43.159 42.059 -0.158 0.000 1.226 142 L HN 0.414 nan 8.230 nan 0.000 0.429 143 V N 4.237 123.978 119.914 -0.288 0.000 2.397 143 V HA 0.130 4.251 4.120 0.001 0.000 0.262 143 V C 1.311 177.374 176.094 -0.051 0.000 1.047 143 V CA 0.466 62.670 62.300 -0.160 0.000 1.003 143 V CB 0.380 32.114 31.823 -0.147 0.000 1.037 143 V HN 0.913 nan 8.190 nan 0.000 0.480 144 T N 0.820 115.352 114.554 -0.037 0.000 3.086 144 T HA 0.475 4.825 4.350 0.001 0.000 0.250 144 T C 0.729 175.432 174.700 0.004 0.000 1.074 144 T CA 0.383 62.473 62.100 -0.016 0.000 0.988 144 T CB 0.456 69.306 68.868 -0.029 0.000 0.988 144 T HN 0.877 nan 8.240 nan 0.000 0.530 145 G N 0.042 108.853 108.800 0.018 0.000 2.619 145 G HA2 0.488 4.449 3.960 0.001 0.000 0.305 145 G HA3 0.488 4.449 3.960 0.001 0.000 0.305 145 G C -2.099 172.822 174.900 0.036 0.000 1.330 145 G CA -0.865 44.248 45.100 0.022 0.000 0.789 145 G HN 0.058 nan 8.290 nan 0.000 0.487 146 D N -0.296 120.118 120.400 0.023 0.000 2.382 146 D HA 0.427 5.067 4.640 0.001 0.000 0.240 146 D C 0.185 176.500 176.300 0.025 0.000 1.146 146 D CA 0.335 54.348 54.000 0.021 0.000 0.897 146 D CB 1.766 42.572 40.800 0.009 0.000 1.197 146 D HN 0.181 nan 8.370 nan 0.000 0.432 147 V N 1.512 121.441 119.914 0.024 0.000 2.769 147 V HA 0.236 4.356 4.120 0.001 0.000 0.312 147 V C 0.385 176.491 176.094 0.021 0.000 1.061 147 V CA -0.899 61.417 62.300 0.026 0.000 0.931 147 V CB 1.999 33.846 31.823 0.039 0.000 1.010 147 V HN 0.368 nan 8.190 nan 0.000 0.433 148 E N 3.538 123.761 120.200 0.038 0.000 2.343 148 E HA 0.304 4.654 4.350 0.001 0.000 0.269 148 E C -2.480 174.166 176.600 0.077 0.000 1.047 148 E CA -1.751 54.686 56.400 0.062 0.000 0.874 148 E CB 1.049 30.797 29.700 0.080 0.000 1.033 148 E HN 0.434 nan 8.360 nan 0.000 0.409 149 P HA -0.109 nan 4.420 nan 0.000 0.262 149 P C -0.906 176.552 177.300 0.262 0.000 1.182 149 P CA 0.636 63.816 63.100 0.133 0.000 0.761 149 P CB 0.053 31.937 31.700 0.307 0.000 0.795 150 Y N -1.081 119.316 120.300 0.161 0.000 4.798 150 Y HA -0.275 4.275 4.550 0.001 0.000 0.237 150 Y C 0.976 176.933 175.900 0.095 0.000 1.017 150 Y CA 0.823 59.023 58.100 0.166 0.000 2.010 150 Y CB -2.346 36.255 38.460 0.235 0.000 1.582 150 Y HN 0.471 nan 8.280 nan 0.000 0.621 151 A N 0.562 123.469 122.820 0.144 0.000 2.322 151 A HA 0.689 5.009 4.320 0.001 0.000 0.269 151 A C 0.135 177.752 177.584 0.054 0.000 1.094 151 A CA -0.289 51.804 52.037 0.092 0.000 0.807 151 A CB 0.503 19.543 19.000 0.067 0.000 1.047 151 A HN 0.320 nan 8.150 nan 0.000 0.487 152 I N 2.715 123.304 120.570 0.031 0.000 2.354 152 I HA 0.365 4.536 4.170 0.001 0.000 0.286 152 I C -0.174 175.929 176.117 -0.022 0.000 1.007 152 I CA -0.595 60.705 61.300 -0.000 0.000 1.167 152 I CB 1.454 39.450 38.000 -0.007 0.000 1.320 152 I HN 0.566 nan 8.210 nan 0.000 0.458 153 V N 3.303 123.193 119.914 -0.041 0.000 2.881 153 V HA 1.098 5.219 4.120 0.001 0.000 0.316 153 V C -0.123 175.915 176.094 -0.093 0.000 1.070 153 V CA -0.362 61.905 62.300 -0.055 0.000 0.976 153 V CB 1.767 33.563 31.823 -0.044 0.000 1.038 153 V HN 0.828 nan 8.190 nan 0.000 0.446 154 G N -0.254 108.490 108.800 -0.093 0.000 2.556 154 G HA2 0.800 4.760 3.960 0.001 0.000 0.294 154 G HA3 0.800 4.760 3.960 0.001 0.000 0.294 154 G C -0.310 174.530 174.900 -0.099 0.000 1.516 154 G CA 0.243 45.274 45.100 -0.114 0.000 0.824 154 G HN 2.450 nan 8.290 nan 0.000 0.535 155 G N -0.098 108.636 108.800 -0.110 0.000 2.515 155 G HA2 0.329 4.290 3.960 0.001 0.000 0.686 155 G HA3 0.329 4.290 3.960 0.001 0.000 0.686 155 G C -1.177 173.663 174.900 -0.100 0.000 1.274 155 G CA -0.257 44.787 45.100 -0.092 0.000 0.874 155 G HN 1.339 nan 8.290 nan 0.000 0.631 156 N N 1.300 119.949 118.700 -0.085 0.000 2.626 156 N HA 0.608 5.349 4.740 0.001 0.000 0.249 156 N C -2.067 173.403 175.510 -0.066 0.000 1.021 156 N CA -1.123 51.877 53.050 -0.084 0.000 0.886 156 N CB 0.938 39.377 38.487 -0.081 0.000 1.149 156 N HN 0.528 nan 8.380 nan 0.000 0.517 157 P HA 0.356 nan 4.420 nan 0.000 0.277 157 P C -0.735 176.521 177.300 -0.074 0.000 1.240 157 P CA -0.652 62.406 63.100 -0.070 0.000 0.798 157 P CB 0.626 32.294 31.700 -0.054 0.000 0.979 158 A N 2.684 125.450 122.820 -0.090 0.000 2.511 158 A HA 0.346 4.666 4.320 0.001 0.000 0.242 158 A C 0.289 177.837 177.584 -0.061 0.000 1.069 158 A CA 0.140 52.123 52.037 -0.091 0.000 0.763 158 A CB -0.254 18.674 19.000 -0.120 0.000 1.001 158 A HN 0.367 nan 8.150 nan 0.000 0.498 159 R N 0.702 121.169 120.500 -0.055 0.000 2.854 159 R HA 0.578 4.918 4.340 0.001 0.000 0.271 159 R C -0.492 175.789 176.300 -0.031 0.000 0.996 159 R CA -0.777 55.301 56.100 -0.037 0.000 0.961 159 R CB 1.326 31.606 30.300 -0.035 0.000 1.182 159 R HN 0.677 nan 8.270 nan 0.000 0.479 160 T N 2.486 117.030 114.554 -0.016 0.000 2.794 160 T HA 0.295 4.646 4.350 0.001 0.000 0.296 160 T C 1.653 176.347 174.700 -0.010 0.000 0.949 160 T CA -0.088 62.007 62.100 -0.007 0.000 1.101 160 T CB 0.307 69.180 68.868 0.008 0.000 0.905 160 T HN 0.384 nan 8.240 nan 0.000 0.516 161 I N 2.999 123.560 120.570 -0.014 0.000 2.867 161 I HA 0.180 4.351 4.170 0.001 0.000 0.265 161 I C 1.213 177.326 176.117 -0.006 0.000 1.162 161 I CA 0.377 61.668 61.300 -0.016 0.000 1.471 161 I CB 0.102 38.086 38.000 -0.026 0.000 1.123 161 I HN 0.642 nan 8.210 nan 0.000 0.440 162 R N -0.284 120.217 120.500 0.002 0.000 3.110 162 R HA 0.342 4.683 4.340 0.001 0.000 0.287 162 R C -1.538 174.776 176.300 0.024 0.000 0.969 162 R CA -0.985 55.121 56.100 0.011 0.000 0.828 162 R CB 0.706 31.007 30.300 0.001 0.000 1.354 162 R HN -0.261 nan 8.270 nan 0.000 0.524 163 K N 0.295 120.716 120.400 0.034 0.000 2.123 163 K HA 0.431 4.752 4.320 0.001 0.000 0.259 163 K C 0.662 177.269 176.600 0.010 0.000 0.960 163 K CA -0.750 55.576 56.287 0.065 0.000 0.872 163 K CB 1.644 34.205 32.500 0.102 0.000 1.079 163 K HN 0.460 nan 8.250 nan 0.000 0.440 164 R N 0.796 121.297 120.500 0.002 0.000 2.081 164 R HA -0.041 4.299 4.340 0.001 0.000 0.235 164 R C 0.062 176.015 176.300 -0.578 0.000 1.131 164 R CA 1.501 57.429 56.100 -0.285 0.000 0.960 164 R CB 0.011 30.146 30.300 -0.274 0.000 0.856 164 R HN 0.367 nan 8.270 nan 0.000 0.436 165 F N -1.905 118.074 119.950 0.048 0.000 2.740 165 F HA 0.262 4.789 4.527 0.001 0.000 0.357 165 F C 0.444 176.225 175.800 -0.032 0.000 1.141 165 F CA -1.235 56.748 58.000 -0.028 0.000 1.044 165 F CB 0.653 39.575 39.000 -0.130 0.000 1.430 165 F HN -0.235 nan 8.300 nan 0.000 0.518 166 S N 0.327 116.145 115.700 0.197 0.000 2.585 166 S HA 0.070 4.540 4.470 0.001 0.000 0.273 166 S C 0.694 175.322 174.600 0.047 0.000 1.339 166 S CA -0.499 57.751 58.200 0.084 0.000 1.028 166 S CB 0.578 63.808 63.200 0.050 0.000 0.906 166 S HN 0.572 nan 8.310 nan 0.000 0.528 167 D N 3.366 123.786 120.400 0.034 0.000 2.133 167 D HA -0.088 4.553 4.640 0.001 0.000 0.195 167 D C 2.012 178.304 176.300 -0.012 0.000 0.997 167 D CA 1.895 55.910 54.000 0.024 0.000 0.840 167 D CB -0.945 39.870 40.800 0.025 0.000 0.947 167 D HN 0.806 nan 8.370 nan 0.000 0.452 168 G N 0.690 109.473 108.800 -0.028 0.000 2.421 168 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 168 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 168 G C 1.405 176.226 174.900 -0.131 0.000 1.171 168 G CA 0.826 45.884 45.100 -0.070 0.000 0.775 168 G HN 0.137 nan 8.290 nan 0.000 0.543 169 D N 0.661 120.985 120.400 -0.126 0.000 2.104 169 D HA -0.102 4.539 4.640 0.001 0.000 0.194 169 D C 2.579 178.704 176.300 -0.292 0.000 0.994 169 D CA 0.551 54.417 54.000 -0.223 0.000 0.830 169 D CB -0.244 40.447 40.800 -0.183 0.000 0.959 169 D HN 0.351 nan 8.370 nan 0.000 0.452 170 I N 0.770 121.212 120.570 -0.214 0.000 2.091 170 I HA -0.378 3.793 4.170 0.001 0.000 0.239 170 I C 3.019 179.043 176.117 -0.155 0.000 1.061 170 I CA 1.976 63.120 61.300 -0.260 0.000 1.317 170 I CB -0.895 37.067 38.000 -0.064 0.000 1.031 170 I HN 0.090 nan 8.210 nan 0.000 0.401 171 Q N 0.856 120.601 119.800 -0.092 0.000 2.173 171 Q HA -0.291 4.049 4.340 0.001 0.000 0.208 171 Q C 1.859 177.785 176.000 -0.124 0.000 0.989 171 Q CA 2.326 58.090 55.803 -0.065 0.000 0.872 171 Q CB -1.240 27.465 28.738 -0.054 0.000 0.909 171 Q HN 0.570 nan 8.270 nan 0.000 0.420 172 N N 0.013 118.568 118.700 -0.242 0.000 2.142 172 N HA -0.011 4.730 4.740 0.001 0.000 0.186 172 N C 1.871 177.255 175.510 -0.209 0.000 1.023 172 N CA 1.364 54.205 53.050 -0.349 0.000 0.852 172 N CB -0.227 37.901 38.487 -0.598 0.000 0.998 172 N HN 0.529 nan 8.380 nan 0.000 0.424 173 L N 0.629 121.705 121.223 -0.245 0.000 2.079 173 L HA -0.116 4.225 4.340 0.001 0.000 0.210 173 L C 2.135 178.886 176.870 -0.198 0.000 1.081 173 L CA 0.828 55.535 54.840 -0.222 0.000 0.752 173 L CB -0.312 41.586 42.059 -0.267 0.000 0.896 173 L HN 0.118 nan 8.230 nan 0.000 0.433 174 L N -0.480 120.704 121.223 -0.065 0.000 2.156 174 L HA -0.161 4.179 4.340 0.001 0.000 0.208 174 L C 3.112 179.895 176.870 -0.145 0.000 1.095 174 L CA 1.339 56.170 54.840 -0.014 0.000 0.770 174 L CB -0.846 41.281 42.059 0.113 0.000 0.914 174 L HN 0.346 nan 8.230 nan 0.000 0.439 175 E N 0.976 121.096 120.200 -0.132 0.000 2.072 175 E HA -0.217 4.134 4.350 0.001 0.000 0.191 175 E C 1.993 178.365 176.600 -0.380 0.000 0.985 175 E CA 1.601 57.944 56.400 -0.097 0.000 0.801 175 E CB -0.639 29.132 29.700 0.119 0.000 0.750 175 E HN 0.652 nan 8.360 nan 0.000 0.452 176 M N -1.654 117.506 119.600 -0.733 0.000 2.495 176 M HA 0.622 5.103 4.480 0.001 0.000 0.237 176 M C 1.522 177.215 176.300 -1.011 0.000 1.131 176 M CA 0.687 55.210 55.300 -1.294 0.000 1.032 176 M CB -0.199 31.389 32.600 -1.688 0.000 1.513 176 M HN 0.484 nan 8.290 nan 0.000 0.488 177 A N 3.141 125.311 122.820 -1.084 0.000 1.991 177 A HA -0.176 4.145 4.320 0.001 0.000 0.257 177 A C 0.910 177.268 177.584 -2.043 0.000 1.283 177 A CA 1.095 52.050 52.037 -1.802 0.000 0.762 177 A CB -2.342 15.970 19.000 -1.147 0.000 1.135 177 A HN 0.976 nan 8.150 nan 0.000 0.321 178 W N 0.193 120.169 121.300 -2.208 0.000 2.480 178 W HA -0.090 4.570 4.660 0.001 0.000 0.257 178 W C 1.043 176.795 176.519 -1.278 0.000 1.235 178 W CA 0.949 56.762 57.345 -2.553 0.000 1.218 178 W CB -1.196 26.935 29.460 -2.214 0.000 1.131 178 W HN 0.969 nan 8.180 nan 0.000 0.606 179 W N 1.072 121.560 121.300 -1.353 0.000 2.937 179 W HA 0.181 4.842 4.660 0.001 0.000 0.245 179 W C 0.630 176.936 176.519 -0.354 0.000 1.306 179 W CA 0.572 57.337 57.345 -0.966 0.000 1.470 179 W CB -1.133 27.684 29.460 -1.072 0.000 1.132 179 W HN -0.243 nan 8.180 nan 0.000 0.675 180 D N -1.098 119.109 120.400 -0.321 0.000 2.433 180 D HA 0.005 4.645 4.640 0.001 0.000 0.211 180 D C 0.179 176.596 176.300 0.195 0.000 1.114 180 D CA -0.053 53.951 54.000 0.006 0.000 0.837 180 D CB -0.231 40.541 40.800 -0.047 0.000 0.984 180 D HN -0.063 nan 8.370 nan 0.000 0.505 181 W N 2.231 123.540 121.300 0.014 0.000 2.158 181 W HA 0.230 4.890 4.660 0.001 0.000 0.339 181 W C -1.896 174.704 176.519 0.135 0.000 1.294 181 W CA -2.431 54.961 57.345 0.077 0.000 1.231 181 W CB -0.757 28.760 29.460 0.095 0.000 1.143 181 W HN -0.128 nan 8.180 nan 0.000 0.571 182 P HA -0.067 nan 4.420 nan 0.000 0.268 182 P C 1.044 178.495 177.300 0.252 0.000 1.204 182 P CA -0.223 63.015 63.100 0.231 0.000 0.768 182 P CB 0.537 32.319 31.700 0.136 0.000 0.842 183 L N 4.297 125.670 121.223 0.250 0.000 2.103 183 L HA -0.300 4.040 4.340 0.001 0.000 0.215 183 L C 2.150 179.124 176.870 0.172 0.000 1.080 183 L CA 2.523 57.507 54.840 0.241 0.000 0.764 183 L CB -1.384 40.815 42.059 0.234 0.000 0.890 183 L HN 0.478 nan 8.230 nan 0.000 0.435 184 A N -0.988 121.909 122.820 0.129 0.000 1.908 184 A HA -0.256 4.064 4.320 0.001 0.000 0.218 184 A C 1.957 179.580 177.584 0.065 0.000 1.181 184 A CA 2.091 54.176 52.037 0.081 0.000 0.627 184 A CB -0.844 18.187 19.000 0.053 0.000 0.818 184 A HN 0.539 nan 8.150 nan 0.000 0.445 185 D N -0.281 120.156 120.400 0.062 0.000 2.183 185 D HA -0.040 4.600 4.640 0.001 0.000 0.203 185 D C 1.764 178.132 176.300 0.114 0.000 0.969 185 D CA 0.734 54.732 54.000 -0.004 0.000 0.842 185 D CB -0.275 40.418 40.800 -0.179 0.000 0.957 185 D HN 0.527 nan 8.370 nan 0.000 0.484 186 I N 0.760 121.475 120.570 0.242 0.000 2.179 186 I HA -0.228 3.942 4.170 0.001 0.000 0.242 186 I C 2.404 178.585 176.117 0.107 0.000 1.088 186 I CA 1.128 62.590 61.300 0.270 0.000 1.357 186 I CB -0.177 37.974 38.000 0.252 0.000 1.051 186 I HN 0.027 nan 8.210 nan 0.000 0.409 187 E N 1.226 121.475 120.200 0.082 0.000 2.153 187 E HA -0.230 4.121 4.350 0.001 0.000 0.194 187 E C 2.202 178.815 176.600 0.022 0.000 0.988 187 E CA 1.175 57.597 56.400 0.036 0.000 0.811 187 E CB 0.053 29.778 29.700 0.042 0.000 0.746 187 E HN 0.491 nan 8.360 nan 0.000 0.466 188 A N 1.215 124.060 122.820 0.043 0.000 1.855 188 A HA -0.031 4.289 4.320 0.001 0.000 0.215 188 A C 2.319 179.917 177.584 0.022 0.000 1.191 188 A CA 1.657 53.727 52.037 0.055 0.000 0.613 188 A CB -0.648 18.399 19.000 0.079 0.000 0.829 188 A HN 0.369 nan 8.150 nan 0.000 0.442 189 A N -1.715 121.096 122.820 -0.015 0.000 2.238 189 A HA 0.205 4.526 4.320 0.001 0.000 0.208 189 A C 1.811 179.265 177.584 -0.216 0.000 1.177 189 A CA 1.338 53.197 52.037 -0.298 0.000 0.804 189 A CB -0.518 18.409 19.000 -0.121 0.000 0.823 189 A HN 0.454 nan 8.150 nan 0.000 0.482 190 M N 1.098 120.625 119.600 -0.122 0.000 2.113 190 M HA -0.147 4.333 4.480 0.001 0.000 0.255 190 M C -0.967 175.244 176.300 -0.149 0.000 1.073 190 M CA 2.072 57.292 55.300 -0.133 0.000 1.091 190 M CB -1.482 31.070 32.600 -0.081 0.000 1.309 190 M HN 0.164 nan 8.290 nan 0.000 0.407 191 P HA -0.141 nan 4.420 nan 0.000 0.217 191 P C 1.694 178.916 177.300 -0.131 0.000 1.148 191 P CA 1.271 64.305 63.100 -0.110 0.000 0.828 191 P CB -0.196 31.452 31.700 -0.087 0.000 0.783 192 L N -1.901 119.211 121.223 -0.184 0.000 2.446 192 L HA 0.041 4.382 4.340 0.001 0.000 0.219 192 L C 2.008 178.760 176.870 -0.197 0.000 1.116 192 L CA 0.448 55.181 54.840 -0.179 0.000 0.844 192 L CB -0.365 41.559 42.059 -0.225 0.000 0.970 192 L HN -0.008 nan 8.230 nan 0.000 0.457 193 L N -1.188 119.887 121.223 -0.247 0.000 2.395 193 L HA -0.103 4.237 4.340 0.001 0.000 0.218 193 L C 1.375 178.105 176.870 -0.233 0.000 1.130 193 L CA 0.233 54.870 54.840 -0.339 0.000 0.826 193 L CB -0.074 41.696 42.059 -0.481 0.000 0.941 193 L HN 0.302 nan 8.230 nan 0.000 0.451 194 C N 0.277 119.481 119.300 -0.160 0.000 2.336 194 C HA 0.283 4.743 4.460 0.001 0.000 0.332 194 C C 1.132 176.085 174.990 -0.063 0.000 1.375 194 C CA -0.328 58.629 59.018 -0.102 0.000 1.785 194 C CB -1.677 26.010 27.740 -0.088 0.000 2.407 194 C HN 0.510 nan 8.230 nan 0.000 0.562 195 T N -3.812 110.707 114.554 -0.058 0.000 2.754 195 T HA 0.601 4.951 4.350 0.001 0.000 0.296 195 T C 0.408 175.117 174.700 0.016 0.000 1.205 195 T CA 0.135 62.223 62.100 -0.020 0.000 1.009 195 T CB 1.479 70.328 68.868 -0.033 0.000 1.368 195 T HN 0.056 nan 8.240 nan 0.000 0.509 196 G N -0.513 108.320 108.800 0.054 0.000 3.805 196 G HA2 0.235 4.196 3.960 0.001 0.000 0.290 196 G HA3 0.235 4.196 3.960 0.001 0.000 0.290 196 G C -0.003 174.924 174.900 0.045 0.000 1.077 196 G CA -0.254 44.927 45.100 0.136 0.000 0.852 196 G HN 0.725 nan 8.290 nan 0.000 0.531 197 D N 1.780 122.169 120.400 -0.019 0.000 2.896 197 D HA 0.106 4.746 4.640 0.001 0.000 0.240 197 D C 1.778 178.029 176.300 -0.081 0.000 1.193 197 D CA -0.561 53.418 54.000 -0.035 0.000 0.983 197 D CB 0.120 40.910 40.800 -0.018 0.000 1.074 197 D HN -0.005 nan 8.370 nan 0.000 0.496 198 I N 1.700 122.166 120.570 -0.175 0.000 2.145 198 I HA -0.235 3.935 4.170 0.001 0.000 0.244 198 I C -0.634 175.442 176.117 -0.069 0.000 1.075 198 I CA 1.242 62.404 61.300 -0.229 0.000 1.332 198 I CB -2.349 35.391 38.000 -0.434 0.000 1.033 198 I HN 0.262 nan 8.210 nan 0.000 0.410 199 P HA -0.104 nan 4.420 nan 0.000 0.216 199 P C 1.694 179.061 177.300 0.113 0.000 1.150 199 P CA 2.032 65.157 63.100 0.041 0.000 0.837 199 P CB -0.015 31.692 31.700 0.011 0.000 0.786 200 A N -0.439 122.418 122.820 0.062 0.000 1.841 200 A HA -0.164 4.156 4.320 0.001 0.000 0.214 200 A C 2.162 179.817 177.584 0.118 0.000 1.195 200 A CA 1.424 53.504 52.037 0.072 0.000 0.611 200 A CB -1.707 17.308 19.000 0.027 0.000 0.835 200 A HN 0.137 nan 8.150 nan 0.000 0.443 201 L N -1.635 119.637 121.223 0.082 0.000 2.043 201 L HA -0.213 4.127 4.340 0.001 0.000 0.212 201 L C 2.318 179.372 176.870 0.308 0.000 1.075 201 L CA 2.269 57.183 54.840 0.123 0.000 0.752 201 L CB -0.800 41.266 42.059 0.011 0.000 0.891 201 L HN 0.535 nan 8.230 nan 0.000 0.432 202 Y N -0.471 119.920 120.300 0.151 0.000 2.165 202 Y HA -0.289 4.262 4.550 0.001 0.000 0.286 202 Y C 2.614 178.699 175.900 0.308 0.000 1.155 202 Y CA 1.909 60.168 58.100 0.265 0.000 1.164 202 Y CB -0.190 38.364 38.460 0.157 0.000 0.978 202 Y HN 0.292 nan 8.280 nan 0.000 0.513 203 Q N -0.690 119.255 119.800 0.242 0.000 1.993 203 Q HA -0.263 4.078 4.340 0.001 0.000 0.202 203 Q C 2.311 178.342 176.000 0.051 0.000 0.984 203 Q CA 2.162 58.016 55.803 0.085 0.000 0.837 203 Q CB -1.145 27.653 28.738 0.099 0.000 0.902 203 Q HN 0.767 nan 8.270 nan 0.000 0.423 204 H N -0.679 118.410 119.070 0.032 0.000 2.394 204 H HA -0.215 4.341 4.556 0.001 0.000 0.297 204 H C 1.772 177.087 175.328 -0.023 0.000 1.113 204 H CA 2.350 58.397 56.048 -0.002 0.000 1.277 204 H CB -0.279 29.498 29.762 0.025 0.000 1.370 204 H HN 0.336 nan 8.280 nan 0.000 0.506 205 W N 1.787 123.083 121.300 -0.007 0.000 2.338 205 W HA -0.173 4.487 4.660 0.001 0.000 0.325 205 W C 2.817 179.177 176.519 -0.265 0.000 1.206 205 W CA 3.068 60.326 57.345 -0.145 0.000 1.257 205 W CB -1.201 28.285 29.460 0.043 0.000 1.184 205 W HN 0.251 nan 8.180 nan 0.000 0.456 206 K N 0.523 120.537 120.400 -0.644 0.000 2.127 206 K HA -0.336 3.984 4.320 0.001 0.000 0.212 206 K C 1.783 178.046 176.600 -0.562 0.000 1.050 206 K CA 2.800 58.585 56.287 -0.837 0.000 0.929 206 K CB -1.569 30.576 32.500 -0.592 0.000 0.715 206 K HN 0.626 nan 8.250 nan 0.000 0.457 207 Q N 0.091 119.658 119.800 -0.389 0.000 1.948 207 Q HA -0.166 4.174 4.340 0.001 0.000 0.205 207 Q C 2.338 178.123 176.000 -0.357 0.000 0.992 207 Q CA 2.500 58.112 55.803 -0.318 0.000 0.849 207 Q CB -0.338 28.241 28.738 -0.266 0.000 0.918 207 Q HN 0.642 nan 8.270 nan 0.000 0.421 208 R N -0.759 119.486 120.500 -0.425 0.000 2.117 208 R HA -0.240 4.100 4.340 0.001 0.000 0.243 208 R C 2.475 178.557 176.300 -0.364 0.000 1.143 208 R CA 2.087 57.952 56.100 -0.392 0.000 0.968 208 R CB -0.564 29.464 30.300 -0.455 0.000 0.863 208 R HN 0.590 nan 8.270 nan 0.000 0.444 209 Q N -0.212 119.299 119.800 -0.482 0.000 2.443 209 Q HA 0.044 4.385 4.340 0.001 0.000 0.213 209 Q C 0.782 176.595 176.000 -0.311 0.000 0.982 209 Q CA 1.469 57.005 55.803 -0.446 0.000 0.894 209 Q CB -0.388 27.928 28.738 -0.702 0.000 0.947 209 Q HN 0.615 nan 8.270 nan 0.000 0.480 210 A N 0.000 122.648 122.820 -0.286 0.000 2.254 210 A HA 0.000 4.320 4.320 0.001 0.000 0.244 210 A CA 0.000 51.912 52.037 -0.208 0.000 0.836 210 A CB 0.000 18.881 19.000 -0.199 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486