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 3f5q_1_B DATA FIRST_RESID 6 DATA SEQUENCE QPKQDLLNDR IILVTGASDG IGREAAMTYA RYGATVILLG RNEEKLRQVA DATA SEQUENCE SHINEETGRQ PQWFILDLLT CTSEDCQQLA QRIAVNYPRL DGVLHNAGLL DATA SEQUENCE GDVCPMSEQD PQVWQDVMQV NVNATFMLTQ ALLPLLLKSD AGSLVFTSSS DATA SEQUENCE VGRQGRANWG AYAASKFATE GMMQVLADEY QQRLRVNCIN PGGTRXXXXX DATA SEQUENCE XXXXXXDPQK LKTPADIMPL YLWLMGDDSR RKTGMTFDAQ 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.056 176.000 0.093 0.000 1.003 6 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 6 Q CB 0.000 28.765 28.738 0.046 0.000 1.108 7 P HA 0.070 nan 4.420 nan 0.000 0.267 7 P C -0.779 176.647 177.300 0.209 0.000 1.200 7 P CA 0.233 63.402 63.100 0.115 0.000 0.772 7 P CB 0.439 32.156 31.700 0.027 0.000 0.855 8 K N 1.986 122.485 120.400 0.164 0.000 2.336 8 K HA 0.009 4.328 4.320 -0.001 0.000 0.262 8 K C 0.742 177.486 176.600 0.240 0.000 0.992 8 K CA -0.298 56.081 56.287 0.153 0.000 0.927 8 K CB 0.503 33.057 32.500 0.090 0.000 0.956 8 K HN 0.308 nan 8.250 nan 0.000 0.495 9 Q N 1.136 120.992 119.800 0.094 0.000 2.369 9 Q HA -0.109 4.231 4.340 -0.001 0.000 0.206 9 Q C 0.491 176.479 176.000 -0.020 0.000 0.963 9 Q CA 1.309 57.055 55.803 -0.095 0.000 0.894 9 Q CB -0.101 28.525 28.738 -0.187 0.000 0.965 9 Q HN 0.774 nan 8.270 nan 0.000 0.475 10 D N -0.833 119.605 120.400 0.063 0.000 2.424 10 D HA -0.026 4.613 4.640 -0.001 0.000 0.220 10 D C 1.498 177.856 176.300 0.097 0.000 1.150 10 D CA -0.312 53.725 54.000 0.061 0.000 0.831 10 D CB -0.172 40.642 40.800 0.025 0.000 0.981 10 D HN 0.005 nan 8.370 nan 0.000 0.500 11 L N 0.258 121.585 121.223 0.173 0.000 2.034 11 L HA -0.168 4.171 4.340 -0.001 0.000 0.217 11 L C 1.507 178.404 176.870 0.045 0.000 1.077 11 L CA 1.857 56.762 54.840 0.108 0.000 0.769 11 L CB -0.230 41.897 42.059 0.114 0.000 0.890 11 L HN 0.187 nan 8.230 nan 0.000 0.435 12 L N -0.559 120.709 121.223 0.075 0.000 2.818 12 L HA 0.151 4.491 4.340 -0.001 0.000 0.243 12 L C 0.662 177.539 176.870 0.011 0.000 1.185 12 L CA -0.332 54.512 54.840 0.007 0.000 0.988 12 L CB -0.758 41.292 42.059 -0.015 0.000 1.292 12 L HN 0.311 nan 8.230 nan 0.000 0.519 13 N N 1.705 120.420 118.700 0.024 0.000 2.356 13 N HA -0.142 4.597 4.740 -0.001 0.000 0.252 13 N C -0.239 175.270 175.510 -0.002 0.000 1.241 13 N CA 0.706 53.764 53.050 0.014 0.000 0.861 13 N CB 0.503 38.997 38.487 0.012 0.000 1.075 13 N HN 0.209 nan 8.380 nan 0.000 0.461 14 D N 0.298 120.700 120.400 0.003 0.000 2.945 14 D HA -0.162 4.478 4.640 -0.001 0.000 0.225 14 D C -0.741 175.549 176.300 -0.018 0.000 1.158 14 D CA 0.824 54.823 54.000 -0.002 0.000 0.805 14 D CB -0.559 40.238 40.800 -0.005 0.000 1.098 14 D HN 0.561 nan 8.370 nan 0.000 0.426 15 R N 0.242 120.724 120.500 -0.030 0.000 2.387 15 R HA 0.608 4.948 4.340 -0.001 0.000 0.314 15 R C 0.461 176.728 176.300 -0.055 0.000 0.958 15 R CA -0.729 55.333 56.100 -0.063 0.000 0.846 15 R CB 0.805 31.041 30.300 -0.108 0.000 1.147 15 R HN 0.125 nan 8.270 nan 0.000 0.447 16 I N 4.607 125.140 120.570 -0.061 0.000 2.321 16 I HA 0.417 4.586 4.170 -0.001 0.000 0.291 16 I C 0.070 176.110 176.117 -0.129 0.000 0.998 16 I CA -0.289 60.969 61.300 -0.070 0.000 1.227 16 I CB 0.795 38.768 38.000 -0.045 0.000 1.368 16 I HN 0.332 nan 8.210 nan 0.000 0.466 17 I N 7.153 127.647 120.570 -0.126 0.000 2.499 17 I HA 0.370 4.540 4.170 -0.001 0.000 0.288 17 I C -0.758 175.309 176.117 -0.083 0.000 1.048 17 I CA -0.615 60.605 61.300 -0.133 0.000 1.062 17 I CB 2.417 40.311 38.000 -0.176 0.000 1.238 17 I HN 0.441 nan 8.210 nan 0.000 0.426 18 L N 7.449 128.606 121.223 -0.110 0.000 2.289 18 L HA 0.671 5.010 4.340 -0.001 0.000 0.285 18 L C -1.122 175.726 176.870 -0.036 0.000 1.049 18 L CA -0.479 54.309 54.840 -0.086 0.000 0.804 18 L CB 1.451 43.420 42.059 -0.150 0.000 1.195 18 L HN 0.359 nan 8.230 nan 0.000 0.428 19 V N 3.615 123.543 119.914 0.025 0.000 2.407 19 V HA 0.383 4.502 4.120 -0.001 0.000 0.291 19 V C 0.287 176.408 176.094 0.044 0.000 1.018 19 V CA -0.466 61.864 62.300 0.050 0.000 0.842 19 V CB 1.778 33.654 31.823 0.087 0.000 0.996 19 V HN 0.895 nan 8.190 nan 0.000 0.426 20 T N 0.900 115.474 114.554 0.034 0.000 2.874 20 T HA 0.570 4.919 4.350 -0.001 0.000 0.281 20 T C 1.069 175.817 174.700 0.080 0.000 0.994 20 T CA 0.333 62.476 62.100 0.071 0.000 1.015 20 T CB 1.444 70.376 68.868 0.107 0.000 1.028 20 T HN 1.952 nan 8.240 nan 0.000 0.523 21 G N 0.354 109.202 108.800 0.081 0.000 2.283 21 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.280 21 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.280 21 G C 0.832 175.757 174.900 0.041 0.000 1.029 21 G CA 0.162 45.300 45.100 0.065 0.000 0.840 21 G HN 1.518 nan 8.290 nan 0.000 0.505 22 A N -0.137 122.708 122.820 0.042 0.000 2.206 22 A HA 0.384 4.704 4.320 -0.001 0.000 0.211 22 A C 2.462 180.050 177.584 0.006 0.000 1.158 22 A CA 1.940 53.993 52.037 0.026 0.000 0.761 22 A CB -0.318 18.712 19.000 0.050 0.000 0.801 22 A HN 1.678 nan 8.150 nan 0.000 0.473 23 S N -0.077 115.623 115.700 -0.001 0.000 2.461 23 S HA 0.084 4.553 4.470 -0.001 0.000 0.228 23 S C 0.390 174.973 174.600 -0.027 0.000 1.005 23 S CA 0.621 58.806 58.200 -0.026 0.000 0.942 23 S CB -0.316 62.859 63.200 -0.040 0.000 0.776 23 S HN 0.664 nan 8.310 nan 0.000 0.514 24 D N -2.250 118.139 120.400 -0.019 0.000 2.643 24 D HA 0.582 5.222 4.640 -0.001 0.000 0.283 24 D C 0.701 176.988 176.300 -0.023 0.000 1.242 24 D CA -0.154 53.832 54.000 -0.023 0.000 0.863 24 D CB 0.384 41.170 40.800 -0.022 0.000 1.382 24 D HN 0.363 nan 8.370 nan 0.000 0.444 25 G N -0.004 108.780 108.800 -0.028 0.000 2.634 25 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.309 25 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.309 25 G C 1.124 175.987 174.900 -0.061 0.000 1.265 25 G CA 0.707 45.787 45.100 -0.033 0.000 0.998 25 G HN 0.765 nan 8.290 nan 0.000 0.551 26 I N 1.936 122.467 120.570 -0.066 0.000 2.315 26 I HA -0.017 4.153 4.170 -0.001 0.000 0.248 26 I C 3.053 179.071 176.117 -0.166 0.000 1.117 26 I CA 1.617 62.832 61.300 -0.141 0.000 1.404 26 I CB -0.698 37.236 38.000 -0.110 0.000 1.071 26 I HN 0.598 nan 8.210 nan 0.000 0.419 27 G N 0.847 109.602 108.800 -0.076 0.000 2.418 27 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 27 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 27 G C 1.764 176.615 174.900 -0.081 0.000 1.158 27 G CA 0.731 45.797 45.100 -0.056 0.000 0.771 27 G HN 0.309 nan 8.290 nan 0.000 0.545 28 R N 0.306 120.768 120.500 -0.064 0.000 2.075 28 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 28 R C 2.360 178.612 176.300 -0.080 0.000 1.126 28 R CA 1.793 57.865 56.100 -0.047 0.000 0.963 28 R CB -0.287 29.998 30.300 -0.024 0.000 0.858 28 R HN 0.329 nan 8.270 nan 0.000 0.435 29 E N 0.502 120.628 120.200 -0.123 0.000 2.072 29 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 29 E C 1.711 178.158 176.600 -0.256 0.000 0.985 29 E CA 1.682 57.987 56.400 -0.158 0.000 0.801 29 E CB -0.218 29.377 29.700 -0.174 0.000 0.750 29 E HN 0.459 nan 8.360 nan 0.000 0.452 30 A N 0.823 123.420 122.820 -0.372 0.000 1.877 30 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 30 A C 2.457 179.684 177.584 -0.595 0.000 1.186 30 A CA 2.157 53.823 52.037 -0.619 0.000 0.620 30 A CB -1.109 17.548 19.000 -0.571 0.000 0.822 30 A HN 0.378 nan 8.150 nan 0.000 0.443 31 A N -0.814 121.852 122.820 -0.257 0.000 1.883 31 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 31 A C 2.227 179.786 177.584 -0.042 0.000 1.186 31 A CA 2.442 54.434 52.037 -0.076 0.000 0.624 31 A CB -0.554 18.445 19.000 -0.001 0.000 0.822 31 A HN 0.617 nan 8.150 nan 0.000 0.444 32 M N -0.096 119.464 119.600 -0.067 0.000 2.117 32 M HA -0.107 4.373 4.480 -0.001 0.000 0.262 32 M C 1.994 178.287 176.300 -0.011 0.000 1.065 32 M CA 2.561 57.836 55.300 -0.041 0.000 1.114 32 M CB -0.938 31.629 32.600 -0.055 0.000 1.361 32 M HN 0.358 nan 8.290 nan 0.000 0.408 33 T N -0.215 114.306 114.554 -0.056 0.000 2.708 33 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 33 T C 1.521 176.361 174.700 0.233 0.000 1.037 33 T CA 1.625 63.754 62.100 0.048 0.000 1.146 33 T CB -0.535 68.282 68.868 -0.086 0.000 0.865 33 T HN 0.336 nan 8.240 nan 0.000 0.435 34 Y N 1.642 121.994 120.300 0.087 0.000 2.165 34 Y HA -0.002 4.549 4.550 0.000 0.000 0.286 34 Y C 2.768 178.730 175.900 0.103 0.000 1.155 34 Y CA 0.075 58.226 58.100 0.086 0.000 1.164 34 Y CB -1.419 37.064 38.460 0.039 0.000 0.978 34 Y HN 0.216 nan 8.280 nan 0.000 0.513 35 A N 0.140 123.096 122.820 0.228 0.000 1.877 35 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 35 A C 2.404 180.049 177.584 0.101 0.000 1.186 35 A CA 1.521 53.637 52.037 0.131 0.000 0.620 35 A CB -0.658 18.387 19.000 0.075 0.000 0.822 35 A HN 0.359 nan 8.150 nan 0.000 0.443 36 R N -1.956 118.603 120.500 0.097 0.000 2.117 36 R HA -0.178 4.162 4.340 -0.001 0.000 0.243 36 R C 0.996 177.266 176.300 -0.050 0.000 1.143 36 R CA 1.740 57.846 56.100 0.009 0.000 0.968 36 R CB -0.360 29.946 30.300 0.011 0.000 0.863 36 R HN 0.671 nan 8.270 nan 0.000 0.444 37 Y N -0.888 119.447 120.300 0.060 0.000 2.495 37 Y HA 0.166 4.715 4.550 -0.002 0.000 0.293 37 Y C 1.422 177.342 175.900 0.034 0.000 1.186 37 Y CA 0.610 58.741 58.100 0.053 0.000 1.266 37 Y CB 0.862 39.368 38.460 0.078 0.000 1.101 37 Y HN 0.303 nan 8.280 nan 0.000 0.517 38 G N -0.736 108.132 108.800 0.114 0.000 2.195 38 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.224 38 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.224 38 G C 0.474 175.411 174.900 0.061 0.000 0.990 38 G CA -0.263 44.876 45.100 0.065 0.000 0.639 38 G HN 0.569 nan 8.290 nan 0.000 0.514 39 A N 0.301 123.170 122.820 0.082 0.000 2.425 39 A HA 0.617 4.937 4.320 -0.001 0.000 0.242 39 A C 0.736 178.356 177.584 0.059 0.000 1.077 39 A CA 1.203 53.268 52.037 0.047 0.000 0.781 39 A CB 0.276 19.293 19.000 0.028 0.000 1.020 39 A HN 0.769 nan 8.150 nan 0.000 0.494 40 T N 2.261 116.843 114.554 0.047 0.000 2.739 40 T HA 0.407 4.757 4.350 -0.001 0.000 0.298 40 T C -0.033 174.697 174.700 0.051 0.000 0.929 40 T CA -0.091 62.054 62.100 0.074 0.000 1.014 40 T CB -0.104 68.831 68.868 0.112 0.000 0.914 40 T HN 0.392 nan 8.240 nan 0.000 0.509 41 V N 5.510 125.469 119.914 0.075 0.000 2.539 41 V HA 0.479 4.598 4.120 -0.001 0.000 0.292 41 V C 0.227 176.354 176.094 0.054 0.000 1.045 41 V CA -0.786 61.556 62.300 0.071 0.000 0.945 41 V CB 1.444 33.338 31.823 0.117 0.000 0.993 41 V HN 0.749 nan 8.190 nan 0.000 0.464 42 I N 5.135 125.716 120.570 0.018 0.000 2.389 42 I HA 0.418 4.587 4.170 -0.001 0.000 0.288 42 I C -0.605 175.584 176.117 0.121 0.000 0.999 42 I CA -0.346 60.986 61.300 0.054 0.000 1.129 42 I CB 1.590 39.545 38.000 -0.075 0.000 1.288 42 I HN 0.341 nan 8.210 nan 0.000 0.444 43 L N 6.606 127.944 121.223 0.192 0.000 2.307 43 L HA 0.527 4.866 4.340 -0.001 0.000 0.282 43 L C -0.743 176.272 176.870 0.242 0.000 1.051 43 L CA -0.686 54.266 54.840 0.187 0.000 0.804 43 L CB 1.522 43.696 42.059 0.192 0.000 1.197 43 L HN 0.392 nan 8.230 nan 0.000 0.431 44 L N 2.237 123.566 121.223 0.176 0.000 2.365 44 L HA 0.952 5.291 4.340 -0.001 0.000 0.273 44 L C -0.086 176.867 176.870 0.139 0.000 1.000 44 L CA 0.179 55.134 54.840 0.192 0.000 0.819 44 L CB 1.861 44.006 42.059 0.142 0.000 1.284 44 L HN 0.658 nan 8.230 nan 0.000 0.418 45 G N 3.040 111.926 108.800 0.143 0.000 2.548 45 G HA2 0.387 4.346 3.960 -0.001 0.000 0.301 45 G HA3 0.387 4.346 3.960 -0.001 0.000 0.301 45 G C -0.553 174.398 174.900 0.086 0.000 1.349 45 G CA -0.272 44.881 45.100 0.088 0.000 0.792 45 G HN 0.564 nan 8.290 nan 0.000 0.481 46 R N -0.730 119.800 120.500 0.051 0.000 2.265 46 R HA 0.244 4.583 4.340 -0.001 0.000 0.194 46 R C 0.509 176.819 176.300 0.017 0.000 0.931 46 R CA 0.215 56.344 56.100 0.048 0.000 1.032 46 R CB 0.085 30.412 30.300 0.044 0.000 0.980 46 R HN 0.283 nan 8.270 nan 0.000 0.497 47 N N 1.790 120.473 118.700 -0.029 0.000 2.511 47 N HA 0.014 4.753 4.740 -0.001 0.000 0.249 47 N C 0.349 175.742 175.510 -0.194 0.000 0.971 47 N CA -0.591 52.411 53.050 -0.080 0.000 0.938 47 N CB 1.208 39.652 38.487 -0.073 0.000 1.131 47 N HN 0.353 nan 8.380 nan 0.000 0.505 48 E N 1.640 121.704 120.200 -0.226 0.000 2.153 48 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 48 E C 0.685 176.924 176.600 -0.602 0.000 0.988 48 E CA 0.974 57.050 56.400 -0.540 0.000 0.811 48 E CB 0.071 29.576 29.700 -0.325 0.000 0.746 48 E HN 0.522 nan 8.360 nan 0.000 0.466 49 E N 1.425 121.436 120.200 -0.315 0.000 2.107 49 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 49 E C 1.876 178.328 176.600 -0.247 0.000 0.982 49 E CA 1.025 57.278 56.400 -0.246 0.000 0.809 49 E CB 0.057 29.676 29.700 -0.136 0.000 0.756 49 E HN 0.080 nan 8.360 nan 0.000 0.459 50 K N 0.140 120.409 120.400 -0.219 0.000 2.026 50 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 50 K C 2.253 178.710 176.600 -0.239 0.000 1.048 50 K CA 1.122 57.300 56.287 -0.182 0.000 0.929 50 K CB -0.483 31.941 32.500 -0.128 0.000 0.713 50 K HN 0.251 nan 8.250 nan 0.000 0.439 51 L N 0.373 121.373 121.223 -0.371 0.000 2.017 51 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 51 L C 2.821 179.362 176.870 -0.547 0.000 1.073 51 L CA 1.284 55.852 54.840 -0.454 0.000 0.745 51 L CB -0.447 41.243 42.059 -0.614 0.000 0.894 51 L HN 0.195 nan 8.230 nan 0.000 0.432 52 R N 0.174 120.222 120.500 -0.753 0.000 2.091 52 R HA -0.214 4.125 4.340 -0.001 0.000 0.238 52 R C 2.304 178.513 176.300 -0.152 0.000 1.136 52 R CA 1.718 57.570 56.100 -0.414 0.000 0.959 52 R CB -0.132 29.985 30.300 -0.306 0.000 0.856 52 R HN 0.450 nan 8.270 nan 0.000 0.437 53 Q N -0.365 119.341 119.800 -0.157 0.000 2.061 53 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 53 Q C 2.173 178.158 176.000 -0.025 0.000 0.984 53 Q CA 1.892 57.648 55.803 -0.079 0.000 0.846 53 Q CB 0.000 28.681 28.738 -0.096 0.000 0.902 53 Q HN 0.200 nan 8.270 nan 0.000 0.421 54 V N 0.896 120.788 119.914 -0.036 0.000 2.358 54 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 54 V C 2.262 178.400 176.094 0.074 0.000 1.047 54 V CA 1.708 64.030 62.300 0.037 0.000 1.035 54 V CB -1.043 30.787 31.823 0.011 0.000 0.658 54 V HN 0.417 nan 8.190 nan 0.000 0.452 55 A N -0.389 122.465 122.820 0.057 0.000 1.908 55 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 55 A C 2.583 180.224 177.584 0.094 0.000 1.181 55 A CA 2.443 54.544 52.037 0.107 0.000 0.627 55 A CB -0.842 18.277 19.000 0.200 0.000 0.818 55 A HN 0.508 nan 8.150 nan 0.000 0.445 56 S N -1.487 114.265 115.700 0.085 0.000 2.368 56 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 56 S C 2.007 176.673 174.600 0.109 0.000 1.029 56 S CA 1.531 59.781 58.200 0.082 0.000 0.988 56 S CB -0.676 62.560 63.200 0.061 0.000 0.838 56 S HN 0.758 nan 8.310 nan 0.000 0.462 57 H N 0.490 119.561 119.070 0.002 0.000 2.319 57 H HA -0.061 4.494 4.556 -0.002 0.000 0.299 57 H C 2.079 177.410 175.328 0.006 0.000 1.092 57 H CA 2.000 58.047 56.048 -0.002 0.000 1.302 57 H CB -0.216 29.539 29.762 -0.012 0.000 1.373 57 H HN 0.461 nan 8.280 nan 0.000 0.497 58 I N 0.693 121.240 120.570 -0.039 0.000 2.361 58 I HA -0.251 3.918 4.170 -0.001 0.000 0.251 58 I C 2.441 178.531 176.117 -0.045 0.000 1.133 58 I CA 1.257 62.505 61.300 -0.085 0.000 1.413 58 I CB -0.344 37.649 38.000 -0.012 0.000 1.073 58 I HN 0.323 nan 8.210 nan 0.000 0.424 59 N N 1.238 119.939 118.700 0.002 0.000 2.106 59 N HA -0.206 4.533 4.740 -0.001 0.000 0.188 59 N C 1.759 177.266 175.510 -0.005 0.000 1.029 59 N CA 1.548 54.604 53.050 0.010 0.000 0.848 59 N CB -0.024 38.482 38.487 0.032 0.000 1.007 59 N HN 0.268 nan 8.380 nan 0.000 0.423 60 E N -0.218 119.982 120.200 0.000 0.000 2.085 60 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 60 E C 1.428 178.010 176.600 -0.030 0.000 0.994 60 E CA 1.118 57.519 56.400 0.001 0.000 0.801 60 E CB -0.046 29.675 29.700 0.036 0.000 0.743 60 E HN 0.480 nan 8.360 nan 0.000 0.453 61 E N -0.689 119.462 120.200 -0.082 0.000 2.371 61 E HA -0.034 4.316 4.350 -0.001 0.000 0.194 61 E C 1.381 177.934 176.600 -0.078 0.000 1.012 61 E CA 0.748 57.081 56.400 -0.110 0.000 0.860 61 E CB 0.527 30.086 29.700 -0.235 0.000 0.811 61 E HN 0.109 nan 8.360 nan 0.000 0.502 62 T N -1.931 112.590 114.554 -0.056 0.000 3.010 62 T HA 0.246 4.596 4.350 -0.001 0.000 0.253 62 T C 1.088 175.776 174.700 -0.020 0.000 0.939 62 T CA 0.772 62.849 62.100 -0.038 0.000 0.910 62 T CB 0.693 69.545 68.868 -0.027 0.000 1.226 62 T HN 0.294 nan 8.240 nan 0.000 0.508 63 G N 2.718 111.511 108.800 -0.013 0.000 2.199 63 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.254 63 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.254 63 G C 0.109 175.012 174.900 0.005 0.000 0.982 63 G CA 0.358 45.456 45.100 -0.004 0.000 0.632 63 G HN 0.760 nan 8.290 nan 0.000 0.529 64 R N -0.241 120.266 120.500 0.011 0.000 2.621 64 R HA 0.720 5.059 4.340 -0.001 0.000 0.292 64 R C -0.622 175.698 176.300 0.035 0.000 0.969 64 R CA -0.979 55.135 56.100 0.023 0.000 0.887 64 R CB 1.444 31.761 30.300 0.028 0.000 1.180 64 R HN 0.223 nan 8.270 nan 0.000 0.450 65 Q N 3.736 123.561 119.800 0.042 0.000 2.303 65 Q HA 0.361 4.700 4.340 -0.001 0.000 0.257 65 Q C -2.166 173.881 176.000 0.077 0.000 0.941 65 Q CA -2.061 53.777 55.803 0.058 0.000 0.931 65 Q CB 1.430 30.200 28.738 0.054 0.000 1.215 65 Q HN 0.448 nan 8.270 nan 0.000 0.437 66 P HA 0.012 nan 4.420 nan 0.000 0.271 66 P C -1.055 176.318 177.300 0.122 0.000 1.218 66 P CA -0.126 63.047 63.100 0.121 0.000 0.780 66 P CB 0.663 32.439 31.700 0.127 0.000 0.901 67 Q N 1.382 121.240 119.800 0.097 0.000 2.306 67 Q HA 0.336 4.675 4.340 -0.001 0.000 0.241 67 Q C -0.641 175.331 176.000 -0.046 0.000 0.948 67 Q CA -0.278 55.476 55.803 -0.081 0.000 0.886 67 Q CB 0.877 29.594 28.738 -0.035 0.000 1.227 67 Q HN 0.568 nan 8.270 nan 0.000 0.457 68 W N 1.559 122.695 121.300 -0.273 0.000 2.864 68 W HA 0.661 5.321 4.660 0.000 0.000 0.343 68 W C -1.871 174.351 176.519 -0.494 0.000 1.109 68 W CA -0.954 56.268 57.345 -0.206 0.000 1.192 68 W CB 0.497 29.903 29.460 -0.089 0.000 1.426 68 W HN 0.454 nan 8.180 nan 0.000 0.529 69 F N 1.752 121.895 119.950 0.322 0.000 2.588 69 F HA 0.504 5.031 4.527 -0.001 0.000 0.310 69 F C 0.079 176.054 175.800 0.292 0.000 1.082 69 F CA -1.236 56.888 58.000 0.208 0.000 0.929 69 F CB 1.884 40.930 39.000 0.076 0.000 1.254 69 F HN -0.047 nan 8.300 nan 0.000 0.455 70 I N 3.625 124.455 120.570 0.434 0.000 2.336 70 I HA 0.468 4.638 4.170 -0.001 0.000 0.292 70 I C -0.986 175.259 176.117 0.213 0.000 0.991 70 I CA -0.556 60.925 61.300 0.302 0.000 1.227 70 I CB 1.378 39.544 38.000 0.277 0.000 1.366 70 I HN 0.423 nan 8.210 nan 0.000 0.466 71 L N 6.459 127.779 121.223 0.161 0.000 2.526 71 L HA 0.427 4.767 4.340 -0.001 0.000 0.263 71 L C -1.103 175.824 176.870 0.095 0.000 0.943 71 L CA -0.267 54.643 54.840 0.117 0.000 0.859 71 L CB 1.987 44.109 42.059 0.106 0.000 1.313 71 L HN 0.422 nan 8.230 nan 0.000 0.406 72 D N 4.093 124.541 120.400 0.079 0.000 2.443 72 D HA 0.248 4.887 4.640 -0.001 0.000 0.221 72 D C 0.817 177.156 176.300 0.066 0.000 1.097 72 D CA -0.282 53.759 54.000 0.068 0.000 0.865 72 D CB 1.150 41.985 40.800 0.059 0.000 1.034 72 D HN 0.494 nan 8.370 nan 0.000 0.511 73 L N 3.793 125.058 121.223 0.070 0.000 2.131 73 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 73 L C 2.140 179.048 176.870 0.064 0.000 1.092 73 L CA 0.812 55.694 54.840 0.070 0.000 0.759 73 L CB -0.721 41.385 42.059 0.079 0.000 0.903 73 L HN 0.488 nan 8.230 nan 0.000 0.435 74 L N -0.789 120.470 121.223 0.061 0.000 2.141 74 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 74 L C 2.218 179.122 176.870 0.055 0.000 1.094 74 L CA 2.312 57.187 54.840 0.057 0.000 0.763 74 L CB -0.634 41.457 42.059 0.053 0.000 0.908 74 L HN 0.526 nan 8.230 nan 0.000 0.437 75 T N -4.555 110.031 114.554 0.053 0.000 3.003 75 T HA 0.132 4.481 4.350 -0.001 0.000 0.261 75 T C 0.869 175.599 174.700 0.049 0.000 1.003 75 T CA 0.085 62.215 62.100 0.050 0.000 0.917 75 T CB -1.436 67.459 68.868 0.046 0.000 1.084 75 T HN 0.412 nan 8.240 nan 0.000 0.522 76 C N 3.854 123.185 119.300 0.051 0.000 2.679 76 C HA 0.657 5.117 4.460 -0.001 0.000 0.417 76 C C 1.181 176.196 174.990 0.043 0.000 1.302 76 C CA -0.412 58.634 59.018 0.047 0.000 1.973 76 C CB -0.383 27.385 27.740 0.047 0.000 2.715 76 C HN 0.636 nan 8.230 nan 0.000 0.628 77 T N -0.185 114.390 114.554 0.036 0.000 2.897 77 T HA 0.341 4.690 4.350 -0.001 0.000 0.278 77 T C 1.022 175.733 174.700 0.018 0.000 0.981 77 T CA 0.210 62.330 62.100 0.032 0.000 0.973 77 T CB 1.259 70.145 68.868 0.031 0.000 1.092 77 T HN 0.920 nan 8.240 nan 0.000 0.543 78 S N -0.481 115.227 115.700 0.014 0.000 2.382 78 S HA -0.146 4.323 4.470 -0.001 0.000 0.228 78 S C 1.897 176.490 174.600 -0.012 0.000 1.027 78 S CA 1.774 59.967 58.200 -0.012 0.000 0.991 78 S CB -0.801 62.397 63.200 -0.003 0.000 0.823 78 S HN 0.862 nan 8.310 nan 0.000 0.469 79 E N 1.503 121.705 120.200 0.003 0.000 2.085 79 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 79 E C 1.495 178.097 176.600 0.003 0.000 0.994 79 E CA 1.946 58.348 56.400 0.004 0.000 0.801 79 E CB -0.437 29.270 29.700 0.012 0.000 0.743 79 E HN 0.479 nan 8.360 nan 0.000 0.453 80 D N -0.505 119.901 120.400 0.010 0.000 2.144 80 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 80 D C 2.014 178.316 176.300 0.003 0.000 0.984 80 D CA 1.319 55.328 54.000 0.015 0.000 0.834 80 D CB -0.566 40.251 40.800 0.029 0.000 0.955 80 D HN 0.315 nan 8.370 nan 0.000 0.465 81 C N 0.690 119.984 119.300 -0.010 0.000 2.446 81 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 81 C C 2.601 177.564 174.990 -0.045 0.000 1.275 81 C CA 0.187 59.187 59.018 -0.029 0.000 1.727 81 C CB -0.611 27.102 27.740 -0.045 0.000 2.010 81 C HN 0.334 nan 8.230 nan 0.000 0.486 82 Q N 0.798 120.575 119.800 -0.039 0.000 2.084 82 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 82 Q C 2.362 178.338 176.000 -0.040 0.000 0.978 82 Q CA 1.657 57.435 55.803 -0.041 0.000 0.844 82 Q CB -0.442 28.279 28.738 -0.029 0.000 0.898 82 Q HN 0.655 nan 8.270 nan 0.000 0.426 83 Q N 0.104 119.889 119.800 -0.025 0.000 2.124 83 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 83 Q C 2.207 178.183 176.000 -0.041 0.000 0.977 83 Q CA 1.051 56.842 55.803 -0.020 0.000 0.850 83 Q CB -0.345 28.394 28.738 0.002 0.000 0.901 83 Q HN 0.313 nan 8.270 nan 0.000 0.429 84 L N 0.562 121.752 121.223 -0.055 0.000 2.056 84 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 84 L C 2.192 178.941 176.870 -0.202 0.000 1.078 84 L CA 2.050 56.821 54.840 -0.116 0.000 0.749 84 L CB -0.690 41.316 42.059 -0.088 0.000 0.901 84 L HN 0.081 nan 8.230 nan 0.000 0.433 85 A N -0.989 121.745 122.820 -0.143 0.000 1.933 85 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 85 A C 2.217 179.729 177.584 -0.120 0.000 1.175 85 A CA 1.781 53.732 52.037 -0.143 0.000 0.628 85 A CB -0.584 18.357 19.000 -0.098 0.000 0.814 85 A HN 0.686 nan 8.150 nan 0.000 0.444 86 Q N -0.776 118.973 119.800 -0.087 0.000 2.119 86 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 86 Q C 2.355 178.320 176.000 -0.059 0.000 0.972 86 Q CA 1.350 57.119 55.803 -0.057 0.000 0.847 86 Q CB -0.145 28.573 28.738 -0.033 0.000 0.903 86 Q HN 0.622 nan 8.270 nan 0.000 0.433 87 R N 0.181 120.627 120.500 -0.090 0.000 2.075 87 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 87 R C 2.278 178.515 176.300 -0.105 0.000 1.126 87 R CA 0.987 57.054 56.100 -0.056 0.000 0.963 87 R CB -0.251 30.046 30.300 -0.005 0.000 0.858 87 R HN 0.271 nan 8.270 nan 0.000 0.435 88 I N 0.818 121.198 120.570 -0.316 0.000 2.163 88 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 88 I C 2.536 178.694 176.117 0.069 0.000 1.085 88 I CA 1.372 62.542 61.300 -0.217 0.000 1.347 88 I CB -0.438 37.347 38.000 -0.358 0.000 1.044 88 I HN 0.174 nan 8.210 nan 0.000 0.408 89 A N 0.091 122.905 122.820 -0.009 0.000 2.070 89 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 89 A C 2.342 179.939 177.584 0.021 0.000 1.159 89 A CA 1.263 53.312 52.037 0.019 0.000 0.656 89 A CB -0.688 18.303 19.000 -0.015 0.000 0.800 89 A HN 0.291 nan 8.150 nan 0.000 0.453 90 V N 0.657 120.580 119.914 0.016 0.000 2.719 90 V HA -0.154 3.966 4.120 -0.001 0.000 0.252 90 V C 1.847 177.919 176.094 -0.036 0.000 1.065 90 V CA 1.786 64.084 62.300 -0.003 0.000 1.086 90 V CB -0.615 31.210 31.823 0.004 0.000 0.700 90 V HN 0.637 nan 8.190 nan 0.000 0.467 91 N N -1.601 117.079 118.700 -0.034 0.000 2.388 91 N HA 0.077 4.816 4.740 -0.001 0.000 0.176 91 N C -0.395 174.776 175.510 -0.566 0.000 1.062 91 N CA 0.443 53.319 53.050 -0.291 0.000 0.895 91 N CB 0.709 39.003 38.487 -0.321 0.000 1.018 91 N HN 0.436 nan 8.380 nan 0.000 0.456 92 Y N -0.219 120.079 120.300 -0.003 0.000 2.492 92 Y HA 0.330 4.879 4.550 -0.001 0.000 0.346 92 Y C -1.886 173.998 175.900 -0.027 0.000 0.997 92 Y CA -1.758 56.335 58.100 -0.012 0.000 1.025 92 Y CB 2.153 40.605 38.460 -0.014 0.000 1.263 92 Y HN -0.159 nan 8.280 nan 0.000 0.454 93 P HA 0.073 nan 4.420 nan 0.000 0.245 93 P C -0.535 176.786 177.300 0.036 0.000 1.203 93 P CA 0.734 63.864 63.100 0.049 0.000 0.792 93 P CB 1.084 32.800 31.700 0.027 0.000 0.997 94 R N -1.679 118.849 120.500 0.047 0.000 2.780 94 R HA 0.548 4.888 4.340 -0.001 0.000 0.280 94 R C -1.929 174.353 176.300 -0.030 0.000 1.016 94 R CA -0.979 55.119 56.100 -0.003 0.000 0.854 94 R CB 0.274 30.566 30.300 -0.014 0.000 1.293 94 R HN -0.172 nan 8.270 nan 0.000 0.483 95 L N 1.334 122.512 121.223 -0.075 0.000 2.349 95 L HA 0.372 4.711 4.340 -0.001 0.000 0.278 95 L C -0.011 176.789 176.870 -0.117 0.000 0.996 95 L CA -0.716 54.053 54.840 -0.118 0.000 0.825 95 L CB 2.129 44.098 42.059 -0.151 0.000 1.243 95 L HN 0.739 nan 8.230 nan 0.000 0.412 96 D N 2.238 122.565 120.400 -0.121 0.000 2.289 96 D HA 0.102 4.741 4.640 -0.001 0.000 0.207 96 D C 0.712 176.914 176.300 -0.162 0.000 0.966 96 D CA 0.556 54.479 54.000 -0.128 0.000 0.868 96 D CB 1.086 41.814 40.800 -0.120 0.000 0.943 96 D HN 0.655 nan 8.370 nan 0.000 0.514 97 G N -0.171 108.521 108.800 -0.180 0.000 2.733 97 G HA2 0.476 4.435 3.960 -0.001 0.000 0.297 97 G HA3 0.476 4.435 3.960 -0.001 0.000 0.297 97 G C -1.577 173.200 174.900 -0.205 0.000 1.422 97 G CA -0.342 44.636 45.100 -0.203 0.000 0.942 97 G HN -0.067 nan 8.290 nan 0.000 0.510 98 V N 1.775 121.548 119.914 -0.235 0.000 2.525 98 V HA 0.479 4.598 4.120 -0.001 0.000 0.299 98 V C -0.867 175.036 176.094 -0.318 0.000 1.034 98 V CA -0.704 61.416 62.300 -0.302 0.000 0.863 98 V CB 1.579 33.154 31.823 -0.414 0.000 0.999 98 V HN 0.764 nan 8.190 nan 0.000 0.423 99 L N 5.225 126.324 121.223 -0.206 0.000 2.262 99 L HA 0.553 4.893 4.340 -0.001 0.000 0.288 99 L C -0.127 176.659 176.870 -0.140 0.000 1.035 99 L CA 0.128 54.909 54.840 -0.097 0.000 0.820 99 L CB 0.668 42.814 42.059 0.145 0.000 1.204 99 L HN 0.572 nan 8.230 nan 0.000 0.424 100 H N 5.471 124.493 119.070 -0.081 0.000 2.908 100 H HA 0.272 4.828 4.556 -0.001 0.000 0.269 100 H C 0.105 175.475 175.328 0.070 0.000 1.303 100 H CA -0.045 55.987 56.048 -0.026 0.000 1.341 100 H CB 0.521 30.238 29.762 -0.074 0.000 1.519 100 H HN 0.686 nan 8.280 nan 0.000 0.505 101 N N 1.688 120.497 118.700 0.183 0.000 2.368 101 N HA -0.017 4.722 4.740 -0.001 0.000 0.176 101 N C 0.908 176.514 175.510 0.161 0.000 1.021 101 N CA 0.092 53.246 53.050 0.174 0.000 0.888 101 N CB 0.446 39.009 38.487 0.127 0.000 0.995 101 N HN 0.468 nan 8.380 nan 0.000 0.437 102 A N 0.731 123.644 122.820 0.155 0.000 2.561 102 A HA 0.480 4.799 4.320 -0.001 0.000 0.234 102 A C 0.733 178.402 177.584 0.141 0.000 1.055 102 A CA 0.723 52.840 52.037 0.133 0.000 0.756 102 A CB -0.073 19.006 19.000 0.131 0.000 0.986 102 A HN 0.299 nan 8.150 nan 0.000 0.505 103 G N 0.004 108.882 108.800 0.129 0.000 2.579 103 G HA2 0.516 4.476 3.960 -0.001 0.000 0.292 103 G HA3 0.516 4.476 3.960 -0.001 0.000 0.292 103 G C -1.533 173.450 174.900 0.139 0.000 1.484 103 G CA -0.802 44.390 45.100 0.153 0.000 0.813 103 G HN 0.740 nan 8.290 nan 0.000 0.515 104 L N 1.579 122.897 121.223 0.157 0.000 2.362 104 L HA 0.448 4.787 4.340 -0.001 0.000 0.275 104 L C 1.090 178.064 176.870 0.173 0.000 0.998 104 L CA -0.909 54.005 54.840 0.123 0.000 0.820 104 L CB 2.299 44.412 42.059 0.091 0.000 1.270 104 L HN 0.536 nan 8.230 nan 0.000 0.415 105 L N 2.195 123.449 121.223 0.050 0.000 2.095 105 L HA 0.145 4.485 4.340 -0.001 0.000 0.204 105 L C 1.208 178.089 176.870 0.018 0.000 1.080 105 L CA 1.668 56.450 54.840 -0.096 0.000 0.759 105 L CB -0.003 41.962 42.059 -0.158 0.000 0.914 105 L HN 0.963 nan 8.230 nan 0.000 0.439 106 G N 0.318 109.135 108.800 0.028 0.000 2.569 106 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.259 106 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.259 106 G C -0.612 174.293 174.900 0.007 0.000 1.263 106 G CA 0.007 45.128 45.100 0.036 0.000 0.928 106 G HN 0.375 nan 8.290 nan 0.000 0.572 107 D N 0.205 120.620 120.400 0.025 0.000 2.308 107 D HA 0.435 5.075 4.640 -0.001 0.000 0.251 107 D C 0.307 176.569 176.300 -0.063 0.000 1.127 107 D CA -0.016 53.980 54.000 -0.007 0.000 0.876 107 D CB 1.613 42.433 40.800 0.033 0.000 1.176 107 D HN 0.388 nan 8.370 nan 0.000 0.446 108 V N 3.483 123.307 119.914 -0.151 0.000 2.259 108 V HA 0.326 4.445 4.120 -0.001 0.000 0.267 108 V C 0.205 176.160 176.094 -0.232 0.000 1.051 108 V CA -0.326 61.790 62.300 -0.307 0.000 0.830 108 V CB -0.116 31.398 31.823 -0.515 0.000 1.080 108 V HN 0.832 nan 8.190 nan 0.000 0.467 109 C N 3.537 122.739 119.300 -0.163 0.000 3.253 109 C HA 0.625 5.085 4.460 -0.001 0.000 0.342 109 C C -3.250 171.714 174.990 -0.044 0.000 1.306 109 C CA -1.749 57.211 59.018 -0.096 0.000 1.207 109 C CB 1.513 29.221 27.740 -0.054 0.000 1.479 109 C HN 0.518 nan 8.230 nan 0.000 0.469 110 P HA 0.085 nan 4.420 nan 0.000 0.267 110 P C 1.249 178.568 177.300 0.031 0.000 1.201 110 P CA 0.215 63.316 63.100 0.003 0.000 0.775 110 P CB 0.397 32.095 31.700 -0.003 0.000 0.854 111 M N 1.317 120.946 119.600 0.049 0.000 2.202 111 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 111 M C 1.800 178.106 176.300 0.010 0.000 1.063 111 M CA 2.173 57.506 55.300 0.055 0.000 1.097 111 M CB -1.772 30.854 32.600 0.044 0.000 1.382 111 M HN 0.431 nan 8.290 nan 0.000 0.413 112 S N -0.270 115.430 115.700 -0.000 0.000 2.474 112 S HA -0.079 4.391 4.470 -0.001 0.000 0.235 112 S C 1.376 175.970 174.600 -0.010 0.000 0.997 112 S CA 0.828 59.019 58.200 -0.014 0.000 0.949 112 S CB -0.180 63.012 63.200 -0.013 0.000 0.766 112 S HN 0.441 nan 8.310 nan 0.000 0.517 113 E N 0.538 120.740 120.200 0.003 0.000 2.473 113 E HA 0.191 4.541 4.350 -0.001 0.000 0.204 113 E C 0.086 176.700 176.600 0.024 0.000 0.994 113 E CA -0.008 56.395 56.400 0.006 0.000 0.945 113 E CB -0.156 29.543 29.700 -0.001 0.000 0.990 113 E HN 0.560 nan 8.360 nan 0.000 0.493 114 Q N 1.891 121.721 119.800 0.049 0.000 2.283 114 Q HA -0.043 4.296 4.340 -0.001 0.000 0.301 114 Q C 0.161 176.212 176.000 0.086 0.000 1.063 114 Q CA 0.585 56.452 55.803 0.105 0.000 0.952 114 Q CB 0.480 29.340 28.738 0.202 0.000 1.166 114 Q HN 0.109 nan 8.270 nan 0.000 0.381 115 D N 4.490 124.950 120.400 0.101 0.000 2.343 115 D HA 0.065 4.704 4.640 -0.001 0.000 0.255 115 D C -1.665 174.710 176.300 0.124 0.000 1.187 115 D CA -1.773 52.277 54.000 0.083 0.000 0.875 115 D CB 1.208 42.051 40.800 0.071 0.000 1.136 115 D HN 0.213 nan 8.370 nan 0.000 0.469 116 P HA -0.120 nan 4.420 nan 0.000 0.221 116 P C 1.115 178.499 177.300 0.140 0.000 1.150 116 P CA 0.811 63.957 63.100 0.077 0.000 0.800 116 P CB 0.479 32.171 31.700 -0.014 0.000 0.787 117 Q N 0.364 120.228 119.800 0.106 0.000 2.123 117 Q HA -0.066 4.273 4.340 -0.001 0.000 0.199 117 Q C 1.984 178.064 176.000 0.133 0.000 0.966 117 Q CA 1.314 57.181 55.803 0.107 0.000 0.845 117 Q CB -1.207 27.573 28.738 0.070 0.000 0.907 117 Q HN -0.045 nan 8.270 nan 0.000 0.439 118 V N 0.194 120.188 119.914 0.133 0.000 2.343 118 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 118 V C 1.973 178.171 176.094 0.174 0.000 1.051 118 V CA 1.905 64.282 62.300 0.128 0.000 1.036 118 V CB -0.981 30.907 31.823 0.108 0.000 0.654 118 V HN 0.610 nan 8.190 nan 0.000 0.451 119 W N 1.099 122.424 121.300 0.041 0.000 2.317 119 W HA -0.318 4.342 4.660 -0.000 0.000 0.318 119 W C 2.485 179.032 176.519 0.047 0.000 1.227 119 W CA 2.553 59.927 57.345 0.048 0.000 1.269 119 W CB -0.621 28.860 29.460 0.035 0.000 1.155 119 W HN 0.365 nan 8.180 nan 0.000 0.484 120 Q N 0.130 120.158 119.800 0.381 0.000 2.135 120 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 120 Q C 1.753 177.828 176.000 0.126 0.000 0.981 120 Q CA 2.236 58.192 55.803 0.254 0.000 0.856 120 Q CB -0.325 28.525 28.738 0.188 0.000 0.902 120 Q HN 0.110 nan 8.270 nan 0.000 0.425 121 D N -0.351 120.111 120.400 0.104 0.000 2.117 121 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 121 D C 1.986 178.310 176.300 0.041 0.000 0.982 121 D CA 1.031 55.073 54.000 0.069 0.000 0.828 121 D CB -0.168 40.673 40.800 0.068 0.000 0.967 121 D HN 0.129 nan 8.370 nan 0.000 0.464 122 V N 1.200 121.120 119.914 0.010 0.000 2.343 122 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 122 V C 2.445 178.501 176.094 -0.063 0.000 1.051 122 V CA 1.216 63.501 62.300 -0.025 0.000 1.036 122 V CB -0.324 31.453 31.823 -0.076 0.000 0.654 122 V HN 0.217 nan 8.190 nan 0.000 0.451 123 M N -0.743 118.791 119.600 -0.109 0.000 2.175 123 M HA -0.157 4.322 4.480 -0.001 0.000 0.264 123 M C 2.247 178.547 176.300 -0.000 0.000 1.063 123 M CA 1.658 56.911 55.300 -0.079 0.000 1.119 123 M CB -1.136 31.434 32.600 -0.050 0.000 1.377 123 M HN 0.383 nan 8.290 nan 0.000 0.415 124 Q N 0.526 120.345 119.800 0.032 0.000 2.050 124 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 124 Q C 1.991 178.024 176.000 0.055 0.000 0.980 124 Q CA 1.750 57.585 55.803 0.055 0.000 0.840 124 Q CB -0.332 28.445 28.738 0.064 0.000 0.898 124 Q HN 0.329 nan 8.270 nan 0.000 0.424 125 V N 1.061 121.005 119.914 0.049 0.000 2.283 125 V HA -0.193 3.927 4.120 -0.001 0.000 0.243 125 V C 1.713 177.840 176.094 0.054 0.000 1.039 125 V CA 1.959 64.295 62.300 0.059 0.000 1.016 125 V CB -0.660 31.203 31.823 0.066 0.000 0.650 125 V HN 0.396 nan 8.190 nan 0.000 0.449 126 N N -0.266 118.455 118.700 0.035 0.000 2.354 126 N HA -0.049 4.690 4.740 -0.001 0.000 0.179 126 N C 1.420 176.929 175.510 -0.002 0.000 1.021 126 N CA 1.093 54.154 53.050 0.019 0.000 0.887 126 N CB 0.037 38.512 38.487 -0.019 0.000 0.974 126 N HN 0.390 nan 8.380 nan 0.000 0.437 127 V N 0.602 120.515 119.914 -0.002 0.000 2.784 127 V HA 0.084 4.203 4.120 -0.001 0.000 0.231 127 V C 1.581 177.720 176.094 0.075 0.000 1.128 127 V CA 0.505 62.805 62.300 -0.000 0.000 1.178 127 V CB -0.374 31.428 31.823 -0.035 0.000 0.943 127 V HN 0.088 nan 8.190 nan 0.000 0.500 128 N N 1.521 120.274 118.700 0.088 0.000 2.080 128 N HA -0.085 4.655 4.740 -0.001 0.000 0.189 128 N C 1.814 177.451 175.510 0.212 0.000 1.036 128 N CA 1.841 54.995 53.050 0.174 0.000 0.846 128 N CB -0.641 37.924 38.487 0.129 0.000 1.015 128 N HN 0.462 nan 8.380 nan 0.000 0.423 129 A N 0.398 123.291 122.820 0.121 0.000 1.930 129 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 129 A C 2.345 179.966 177.584 0.063 0.000 1.175 129 A CA 1.803 53.891 52.037 0.085 0.000 0.627 129 A CB -1.023 18.020 19.000 0.071 0.000 0.815 129 A HN 0.302 nan 8.150 nan 0.000 0.443 130 T N -0.550 114.036 114.554 0.054 0.000 2.788 130 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 130 T C 1.575 176.276 174.700 0.002 0.000 1.044 130 T CA 1.569 63.642 62.100 -0.046 0.000 1.139 130 T CB -0.395 68.432 68.868 -0.068 0.000 0.867 130 T HN 0.568 nan 8.240 nan 0.000 0.454 131 F N 1.913 121.851 119.950 -0.019 0.000 2.075 131 F HA -0.054 4.472 4.527 -0.001 0.000 0.297 131 F C 2.145 177.973 175.800 0.047 0.000 1.113 131 F CA 1.372 59.385 58.000 0.023 0.000 1.218 131 F CB -0.551 38.452 39.000 0.005 0.000 0.984 131 F HN 0.046 nan 8.300 nan 0.000 0.472 132 M N -0.261 119.079 119.600 -0.434 0.000 2.159 132 M HA -0.149 4.331 4.480 -0.001 0.000 0.263 132 M C 2.185 178.317 176.300 -0.279 0.000 1.063 132 M CA 1.491 56.472 55.300 -0.533 0.000 1.110 132 M CB -0.666 31.816 32.600 -0.196 0.000 1.374 132 M HN 0.392 nan 8.290 nan 0.000 0.411 133 L N 0.341 121.499 121.223 -0.108 0.000 2.017 133 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 133 L C 2.320 179.204 176.870 0.023 0.000 1.073 133 L CA 2.046 56.884 54.840 -0.004 0.000 0.745 133 L CB -1.025 41.102 42.059 0.112 0.000 0.894 133 L HN 0.213 nan 8.230 nan 0.000 0.432 134 T N -0.708 113.893 114.554 0.080 0.000 2.624 134 T HA -0.352 3.997 4.350 -0.001 0.000 0.268 134 T C 1.789 176.478 174.700 -0.018 0.000 1.041 134 T CA 2.071 64.244 62.100 0.122 0.000 1.159 134 T CB -0.348 68.668 68.868 0.247 0.000 0.863 134 T HN 0.479 nan 8.240 nan 0.000 0.434 135 Q N 0.327 120.032 119.800 -0.159 0.000 2.112 135 Q HA -0.155 4.184 4.340 -0.001 0.000 0.206 135 Q C 2.528 178.467 176.000 -0.102 0.000 0.987 135 Q CA 1.618 57.325 55.803 -0.159 0.000 0.858 135 Q CB -0.335 28.185 28.738 -0.363 0.000 0.905 135 Q HN 0.585 nan 8.270 nan 0.000 0.420 136 A N 0.265 123.015 122.820 -0.117 0.000 1.933 136 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 136 A C 1.868 179.408 177.584 -0.074 0.000 1.175 136 A CA 1.178 53.164 52.037 -0.085 0.000 0.628 136 A CB -0.465 18.486 19.000 -0.083 0.000 0.814 136 A HN 0.441 nan 8.150 nan 0.000 0.444 137 L N -0.762 120.416 121.223 -0.074 0.000 2.509 137 L HA 0.082 4.421 4.340 -0.001 0.000 0.222 137 L C 2.100 178.915 176.870 -0.092 0.000 1.123 137 L CA -0.062 54.724 54.840 -0.090 0.000 0.856 137 L CB -0.317 41.678 42.059 -0.106 0.000 0.985 137 L HN 0.327 nan 8.230 nan 0.000 0.456 138 L N 0.472 121.649 121.223 -0.077 0.000 2.043 138 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 138 L C -0.148 176.676 176.870 -0.078 0.000 1.075 138 L CA 1.775 56.556 54.840 -0.099 0.000 0.752 138 L CB -1.596 40.428 42.059 -0.058 0.000 0.891 138 L HN 0.234 nan 8.230 nan 0.000 0.432 139 P HA -0.188 nan 4.420 nan 0.000 0.215 139 P C 1.941 179.215 177.300 -0.044 0.000 1.157 139 P CA 1.400 64.483 63.100 -0.029 0.000 0.868 139 P CB 0.062 31.749 31.700 -0.021 0.000 0.788 140 L N -1.635 119.552 121.223 -0.060 0.000 2.083 140 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 140 L C 2.478 179.301 176.870 -0.078 0.000 1.083 140 L CA 1.267 56.069 54.840 -0.064 0.000 0.752 140 L CB -0.801 41.210 42.059 -0.080 0.000 0.899 140 L HN -0.036 nan 8.230 nan 0.000 0.433 141 L N -0.762 120.399 121.223 -0.104 0.000 2.093 141 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 141 L C 2.337 179.144 176.870 -0.105 0.000 1.085 141 L CA 0.966 55.731 54.840 -0.125 0.000 0.755 141 L CB -0.249 41.708 42.059 -0.170 0.000 0.904 141 L HN 0.266 nan 8.230 nan 0.000 0.435 142 L N -0.511 120.660 121.223 -0.088 0.000 2.353 142 L HA -0.202 4.138 4.340 -0.001 0.000 0.220 142 L C 2.180 179.032 176.870 -0.030 0.000 1.133 142 L CA 1.030 55.842 54.840 -0.047 0.000 0.798 142 L CB -0.373 41.682 42.059 -0.006 0.000 0.922 142 L HN 0.219 nan 8.230 nan 0.000 0.445 143 K N -0.816 119.562 120.400 -0.037 0.000 2.418 143 K HA 0.030 4.349 4.320 -0.001 0.000 0.195 143 K C 1.122 177.703 176.600 -0.031 0.000 1.035 143 K CA -0.090 56.182 56.287 -0.026 0.000 1.003 143 K CB 0.258 32.745 32.500 -0.021 0.000 0.793 143 K HN 0.076 nan 8.250 nan 0.000 0.494 144 S N 1.208 116.880 115.700 -0.047 0.000 2.579 144 S HA -0.042 4.427 4.470 -0.001 0.000 0.275 144 S C 0.599 175.173 174.600 -0.044 0.000 1.345 144 S CA -0.520 57.649 58.200 -0.052 0.000 1.031 144 S CB 0.644 63.799 63.200 -0.075 0.000 0.892 144 S HN 0.091 nan 8.310 nan 0.000 0.529 145 D N 2.003 122.377 120.400 -0.043 0.000 2.218 145 D HA 0.090 4.730 4.640 -0.001 0.000 0.204 145 D C 0.441 176.715 176.300 -0.044 0.000 0.976 145 D CA 1.466 55.444 54.000 -0.038 0.000 0.853 145 D CB -0.066 40.711 40.800 -0.038 0.000 0.939 145 D HN 0.605 nan 8.370 nan 0.000 0.481 146 A N 0.110 122.894 122.820 -0.060 0.000 2.913 146 A HA 0.524 4.844 4.320 -0.001 0.000 0.284 146 A C 0.361 177.890 177.584 -0.092 0.000 1.273 146 A CA -0.241 51.755 52.037 -0.068 0.000 0.899 146 A CB 0.110 19.064 19.000 -0.076 0.000 1.444 146 A HN 0.062 nan 8.150 nan 0.000 0.586 147 G N 0.409 109.154 108.800 -0.092 0.000 2.483 147 G HA2 0.481 4.440 3.960 -0.001 0.000 0.248 147 G HA3 0.481 4.440 3.960 -0.001 0.000 0.248 147 G C 0.107 174.930 174.900 -0.129 0.000 1.248 147 G CA 0.486 45.515 45.100 -0.119 0.000 0.838 147 G HN 1.068 nan 8.290 nan 0.000 0.566 148 S N 0.151 115.760 115.700 -0.151 0.000 2.532 148 S HA 0.553 5.022 4.470 -0.001 0.000 0.299 148 S C -1.141 173.359 174.600 -0.166 0.000 1.105 148 S CA -0.688 57.422 58.200 -0.150 0.000 1.018 148 S CB 1.232 64.327 63.200 -0.176 0.000 1.021 148 S HN 0.668 nan 8.310 nan 0.000 0.483 149 L N 6.174 127.310 121.223 -0.145 0.000 2.349 149 L HA 0.796 5.135 4.340 -0.001 0.000 0.278 149 L C -1.571 175.186 176.870 -0.189 0.000 0.996 149 L CA -0.380 54.336 54.840 -0.208 0.000 0.825 149 L CB 1.626 43.583 42.059 -0.169 0.000 1.243 149 L HN 0.466 nan 8.230 nan 0.000 0.412 150 V N 5.645 125.391 119.914 -0.280 0.000 2.577 150 V HA 0.505 4.624 4.120 -0.001 0.000 0.303 150 V C -0.500 175.456 176.094 -0.230 0.000 1.042 150 V CA -0.448 61.764 62.300 -0.146 0.000 0.872 150 V CB 1.449 33.231 31.823 -0.067 0.000 0.998 150 V HN 0.551 nan 8.190 nan 0.000 0.423 151 F N 1.222 121.245 119.950 0.121 0.000 2.440 151 F HA 0.586 5.112 4.527 -0.001 0.000 0.328 151 F C 0.957 176.805 175.800 0.081 0.000 1.070 151 F CA -0.502 57.574 58.000 0.127 0.000 1.011 151 F CB 1.646 40.685 39.000 0.065 0.000 1.226 151 F HN 0.307 nan 8.300 nan 0.000 0.491 152 T N 1.231 115.951 114.554 0.277 0.000 2.744 152 T HA 0.374 4.723 4.350 -0.001 0.000 0.291 152 T C -0.048 174.720 174.700 0.113 0.000 0.957 152 T CA -0.357 61.850 62.100 0.179 0.000 1.002 152 T CB 1.374 70.358 68.868 0.194 0.000 0.919 152 T HN 0.600 nan 8.240 nan 0.000 0.468 153 S N 2.246 117.980 115.700 0.058 0.000 2.694 153 S HA 0.885 5.354 4.470 -0.001 0.000 0.286 153 S C -0.393 174.188 174.600 -0.032 0.000 1.080 153 S CA -0.535 57.644 58.200 -0.035 0.000 0.953 153 S CB 1.348 64.502 63.200 -0.076 0.000 1.313 153 S HN 0.726 nan 8.310 nan 0.000 0.555 154 S N -0.928 114.715 115.700 -0.095 0.000 2.578 154 S HA 0.332 4.802 4.470 -0.001 0.000 0.272 154 S C 0.730 175.245 174.600 -0.142 0.000 1.145 154 S CA 0.261 58.415 58.200 -0.077 0.000 0.835 154 S CB 0.675 63.856 63.200 -0.031 0.000 1.104 154 S HN 0.989 nan 8.310 nan 0.000 0.458 155 S N 1.461 117.075 115.700 -0.143 0.000 2.400 155 S HA -0.133 4.336 4.470 -0.001 0.000 0.232 155 S C 1.839 176.331 174.600 -0.181 0.000 1.025 155 S CA 1.766 59.873 58.200 -0.156 0.000 0.993 155 S CB -1.286 61.829 63.200 -0.141 0.000 0.808 155 S HN 1.590 nan 8.310 nan 0.000 0.478 156 V N -0.701 119.082 119.914 -0.219 0.000 3.573 156 V HA 0.448 4.567 4.120 -0.001 0.000 0.270 156 V C 1.867 177.941 176.094 -0.033 0.000 1.221 156 V CA 0.729 62.951 62.300 -0.131 0.000 1.163 156 V CB -1.118 30.552 31.823 -0.255 0.000 0.847 156 V HN 0.470 nan 8.190 nan 0.000 0.468 157 G N 0.501 109.160 108.800 -0.235 0.000 2.920 157 G HA2 0.076 4.035 3.960 -0.001 0.000 0.208 157 G HA3 0.076 4.035 3.960 -0.001 0.000 0.208 157 G C 1.507 175.742 174.900 -1.109 0.000 1.159 157 G CA 0.218 45.034 45.100 -0.474 0.000 0.784 157 G HN 0.542 nan 8.290 nan 0.000 0.535 158 R N -1.174 118.868 120.500 -0.762 0.000 2.412 158 R HA 0.300 4.639 4.340 -0.001 0.000 0.212 158 R C 0.356 176.482 176.300 -0.291 0.000 0.878 158 R CA 0.195 55.888 56.100 -0.680 0.000 1.022 158 R CB 0.568 30.667 30.300 -0.334 0.000 1.265 158 R HN 0.212 nan 8.270 nan 0.000 0.620 159 Q N 0.128 119.906 119.800 -0.037 0.000 2.350 159 Q HA 0.429 4.768 4.340 -0.001 0.000 0.255 159 Q C -0.835 175.316 176.000 0.252 0.000 0.951 159 Q CA -0.610 55.294 55.803 0.169 0.000 0.751 159 Q CB 2.320 31.089 28.738 0.052 0.000 1.296 159 Q HN 0.240 nan 8.270 nan 0.000 0.453 160 G N 2.595 111.616 108.800 0.369 0.000 2.398 160 G HA2 0.357 4.317 3.960 -0.001 0.000 0.246 160 G HA3 0.357 4.317 3.960 -0.001 0.000 0.246 160 G C -0.231 174.776 174.900 0.177 0.000 1.289 160 G CA -0.189 45.059 45.100 0.246 0.000 0.869 160 G HN 0.287 nan 8.290 nan 0.000 0.543 161 R N 0.738 121.374 120.500 0.227 0.000 2.808 161 R HA 0.580 4.920 4.340 -0.001 0.000 0.272 161 R C 0.091 176.603 176.300 0.353 0.000 0.995 161 R CA -0.848 55.408 56.100 0.262 0.000 0.917 161 R CB 1.591 32.052 30.300 0.268 0.000 1.217 161 R HN 0.728 nan 8.270 nan 0.000 0.471 162 A N 1.305 124.267 122.820 0.238 0.000 2.587 162 A HA 0.010 4.329 4.320 -0.001 0.000 0.235 162 A C 0.378 178.031 177.584 0.115 0.000 1.044 162 A CA 1.126 53.257 52.037 0.157 0.000 0.754 162 A CB -0.487 18.570 19.000 0.094 0.000 0.968 162 A HN 0.963 nan 8.150 nan 0.000 0.509 163 N N -0.439 118.275 118.700 0.023 0.000 2.980 163 N HA -0.226 4.514 4.740 -0.001 0.000 0.219 163 N C 0.081 175.453 175.510 -0.231 0.000 0.883 163 N CA 1.740 54.700 53.050 -0.150 0.000 1.018 163 N CB -1.270 37.043 38.487 -0.290 0.000 1.041 163 N HN 0.776 nan 8.380 nan 0.000 0.592 164 W N 1.971 123.327 121.300 0.094 0.000 3.290 164 W HA 0.364 5.023 4.660 -0.002 0.000 0.287 164 W C 1.994 178.588 176.519 0.126 0.000 1.288 164 W CA 0.482 57.898 57.345 0.118 0.000 1.725 164 W CB -0.156 29.392 29.460 0.147 0.000 1.103 164 W HN 0.329 nan 8.180 nan 0.000 0.670 165 G N 2.071 111.036 108.800 0.274 0.000 2.667 165 G HA2 -0.491 3.469 3.960 -0.001 0.000 0.379 165 G HA3 -0.491 3.469 3.960 -0.001 0.000 0.379 165 G C 1.481 176.415 174.900 0.056 0.000 1.236 165 G CA 2.138 47.405 45.100 0.278 0.000 0.946 165 G HN 0.426 nan 8.290 nan 0.000 0.573 166 A N -1.823 120.876 122.820 -0.202 0.000 1.933 166 A HA 0.072 4.391 4.320 -0.001 0.000 0.218 166 A C 2.234 179.610 177.584 -0.347 0.000 1.175 166 A CA 2.378 53.888 52.037 -0.880 0.000 0.628 166 A CB -0.580 17.939 19.000 -0.803 0.000 0.814 166 A HN 1.026 nan 8.150 nan 0.000 0.444 167 Y N 0.672 120.897 120.300 -0.125 0.000 2.128 167 Y HA -0.167 4.382 4.550 -0.000 0.000 0.284 167 Y C 2.727 178.643 175.900 0.027 0.000 1.154 167 Y CA 1.282 59.384 58.100 0.003 0.000 1.149 167 Y CB -0.662 37.910 38.460 0.186 0.000 0.976 167 Y HN 0.322 nan 8.280 nan 0.000 0.505 168 A N 0.300 123.215 122.820 0.159 0.000 1.883 168 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 168 A C 2.472 180.101 177.584 0.076 0.000 1.186 168 A CA 2.273 54.387 52.037 0.129 0.000 0.624 168 A CB -1.612 17.536 19.000 0.246 0.000 0.822 168 A HN 0.594 nan 8.150 nan 0.000 0.444 169 A N 0.222 123.008 122.820 -0.057 0.000 1.917 169 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 169 A C 2.537 180.071 177.584 -0.083 0.000 1.182 169 A CA 2.703 54.685 52.037 -0.092 0.000 0.633 169 A CB -1.023 17.869 19.000 -0.181 0.000 0.819 169 A HN 1.119 nan 8.150 nan 0.000 0.448 170 S N -1.095 114.489 115.700 -0.193 0.000 2.428 170 S HA -0.067 4.403 4.470 -0.001 0.000 0.230 170 S C 1.768 176.258 174.600 -0.184 0.000 1.014 170 S CA 1.201 59.285 58.200 -0.193 0.000 0.957 170 S CB -0.100 62.962 63.200 -0.230 0.000 0.784 170 S HN 0.414 nan 8.310 nan 0.000 0.499 171 K N 0.533 120.795 120.400 -0.229 0.000 2.186 171 K HA 0.271 4.591 4.320 -0.001 0.000 0.202 171 K C 1.535 178.053 176.600 -0.137 0.000 1.052 171 K CA 0.423 56.563 56.287 -0.246 0.000 0.965 171 K CB -0.802 31.457 32.500 -0.400 0.000 0.746 171 K HN 0.435 nan 8.250 nan 0.000 0.457 172 F N 1.825 121.670 119.950 -0.174 0.000 2.095 172 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 172 F C 2.381 178.101 175.800 -0.133 0.000 1.104 172 F CA 1.610 59.534 58.000 -0.126 0.000 1.232 172 F CB -0.622 38.326 39.000 -0.087 0.000 0.987 172 F HN 0.020 nan 8.300 nan 0.000 0.475 173 A N -1.008 121.844 122.820 0.053 0.000 1.972 173 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 173 A C 2.197 179.703 177.584 -0.131 0.000 1.169 173 A CA 2.201 54.216 52.037 -0.038 0.000 0.635 173 A CB -1.212 17.754 19.000 -0.057 0.000 0.810 173 A HN 0.375 nan 8.150 nan 0.000 0.446 174 T N -0.147 114.308 114.554 -0.165 0.000 2.812 174 T HA -0.087 4.263 4.350 -0.001 0.000 0.264 174 T C 1.798 176.322 174.700 -0.293 0.000 1.042 174 T CA 1.289 63.232 62.100 -0.263 0.000 1.140 174 T CB -0.199 68.554 68.868 -0.192 0.000 0.870 174 T HN 0.507 nan 8.240 nan 0.000 0.445 175 E N 0.937 121.006 120.200 -0.218 0.000 2.085 175 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 175 E C 2.536 179.031 176.600 -0.175 0.000 0.994 175 E CA 1.343 57.621 56.400 -0.204 0.000 0.801 175 E CB -0.689 28.864 29.700 -0.245 0.000 0.743 175 E HN 0.565 nan 8.360 nan 0.000 0.453 176 G N 1.411 110.126 108.800 -0.141 0.000 2.421 176 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.216 176 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.216 176 G C 1.653 176.470 174.900 -0.138 0.000 1.171 176 G CA 1.034 46.071 45.100 -0.106 0.000 0.775 176 G HN 0.199 nan 8.290 nan 0.000 0.543 177 M N -0.130 119.346 119.600 -0.206 0.000 2.082 177 M HA -0.071 4.408 4.480 -0.001 0.000 0.258 177 M C 2.466 178.605 176.300 -0.268 0.000 1.069 177 M CA 1.881 57.032 55.300 -0.249 0.000 1.102 177 M CB -0.149 32.231 32.600 -0.366 0.000 1.336 177 M HN 0.286 nan 8.290 nan 0.000 0.404 178 M N 0.261 119.629 119.600 -0.387 0.000 2.108 178 M HA -0.263 4.217 4.480 -0.001 0.000 0.261 178 M C 1.832 178.116 176.300 -0.027 0.000 1.066 178 M CA 2.022 57.204 55.300 -0.196 0.000 1.107 178 M CB -0.823 31.696 32.600 -0.134 0.000 1.356 178 M HN 0.458 nan 8.290 nan 0.000 0.406 179 Q N -0.717 119.047 119.800 -0.061 0.000 2.079 179 Q HA -0.136 4.203 4.340 -0.001 0.000 0.200 179 Q C 2.110 178.110 176.000 -0.000 0.000 0.974 179 Q CA 1.784 57.572 55.803 -0.026 0.000 0.840 179 Q CB -0.194 28.515 28.738 -0.048 0.000 0.898 179 Q HN 0.433 nan 8.270 nan 0.000 0.430 180 V N 1.266 121.173 119.914 -0.013 0.000 2.261 180 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 180 V C 2.260 178.391 176.094 0.061 0.000 1.047 180 V CA 1.663 63.967 62.300 0.007 0.000 1.015 180 V CB -0.586 31.232 31.823 -0.009 0.000 0.642 180 V HN 0.334 nan 8.190 nan 0.000 0.446 181 L N 0.131 121.423 121.223 0.115 0.000 2.013 181 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 181 L C 2.709 179.741 176.870 0.270 0.000 1.073 181 L CA 1.821 56.817 54.840 0.260 0.000 0.753 181 L CB -0.822 41.423 42.059 0.309 0.000 0.890 181 L HN 0.374 nan 8.230 nan 0.000 0.432 182 A N -0.538 122.386 122.820 0.173 0.000 1.933 182 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 182 A C 1.984 179.631 177.584 0.106 0.000 1.175 182 A CA 2.113 54.240 52.037 0.149 0.000 0.628 182 A CB -0.571 18.488 19.000 0.099 0.000 0.814 182 A HN 0.429 nan 8.150 nan 0.000 0.444 183 D N -0.487 119.950 120.400 0.061 0.000 2.149 183 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 183 D C 1.943 178.230 176.300 -0.021 0.000 0.972 183 D CA 1.357 55.368 54.000 0.018 0.000 0.835 183 D CB -0.152 40.648 40.800 0.001 0.000 0.966 183 D HN 0.612 nan 8.370 nan 0.000 0.476 184 E N -1.167 119.003 120.200 -0.050 0.000 2.106 184 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 184 E C 0.658 177.027 176.600 -0.384 0.000 0.984 184 E CA 0.699 56.958 56.400 -0.235 0.000 0.806 184 E CB -0.035 29.469 29.700 -0.327 0.000 0.750 184 E HN 0.452 nan 8.360 nan 0.000 0.458 185 Y N 1.259 121.578 120.300 0.031 0.000 2.708 185 Y HA 0.167 4.717 4.550 -0.001 0.000 0.287 185 Y C -0.043 175.869 175.900 0.020 0.000 1.145 185 Y CA -0.412 57.705 58.100 0.027 0.000 1.249 185 Y CB 0.025 38.506 38.460 0.036 0.000 1.152 185 Y HN -0.136 nan 8.280 nan 0.000 0.532 186 Q N 1.916 121.765 119.800 0.082 0.000 2.398 186 Q HA -0.161 4.178 4.340 -0.001 0.000 0.329 186 Q C 0.383 176.419 176.000 0.061 0.000 1.079 186 Q CA 1.130 56.969 55.803 0.060 0.000 1.041 186 Q CB 0.328 29.080 28.738 0.023 0.000 1.084 186 Q HN 0.538 nan 8.270 nan 0.000 0.386 187 Q N 0.582 120.416 119.800 0.056 0.000 4.507 187 Q HA -0.323 4.016 4.340 -0.001 0.000 0.239 187 Q C 1.137 177.169 176.000 0.053 0.000 2.364 187 Q CA 2.122 57.951 55.803 0.043 0.000 0.527 187 Q CB -1.193 27.564 28.738 0.032 0.000 0.428 187 Q HN 0.739 nan 8.270 nan 0.000 0.727 188 R N 0.512 121.069 120.500 0.096 0.000 2.112 188 R HA 0.340 4.679 4.340 -0.001 0.000 0.216 188 R C 1.016 177.358 176.300 0.071 0.000 1.080 188 R CA 0.730 56.895 56.100 0.108 0.000 0.996 188 R CB 0.376 30.802 30.300 0.210 0.000 0.902 188 R HN 0.178 nan 8.270 nan 0.000 0.449 189 L N 0.361 121.637 121.223 0.089 0.000 2.371 189 L HA 0.460 4.800 4.340 -0.001 0.000 0.262 189 L C -0.518 176.366 176.870 0.023 0.000 1.006 189 L CA -1.007 53.830 54.840 -0.005 0.000 0.818 189 L CB 2.512 44.485 42.059 -0.143 0.000 1.354 189 L HN -0.089 nan 8.230 nan 0.000 0.415 190 R N 1.172 121.661 120.500 -0.019 0.000 2.229 190 R HA 0.627 4.967 4.340 -0.001 0.000 0.328 190 R C -1.350 174.962 176.300 0.021 0.000 1.009 190 R CA -0.506 55.594 56.100 0.001 0.000 0.864 190 R CB 1.676 31.944 30.300 -0.054 0.000 1.085 190 R HN 0.270 nan 8.270 nan 0.000 0.453 191 V N 4.038 124.004 119.914 0.087 0.000 2.525 191 V HA 0.453 4.572 4.120 -0.001 0.000 0.299 191 V C -0.414 175.793 176.094 0.189 0.000 1.034 191 V CA -0.929 61.458 62.300 0.145 0.000 0.863 191 V CB 1.669 33.617 31.823 0.207 0.000 0.999 191 V HN 0.822 nan 8.190 nan 0.000 0.423 192 N N 1.745 120.580 118.700 0.226 0.000 2.853 192 N HA 0.584 5.323 4.740 -0.001 0.000 0.258 192 N C -1.569 174.108 175.510 0.279 0.000 1.444 192 N CA -0.398 52.801 53.050 0.249 0.000 0.837 192 N CB 2.280 41.000 38.487 0.388 0.000 1.489 192 N HN 0.539 nan 8.380 nan 0.000 0.529 193 C N 0.883 120.313 119.300 0.216 0.000 2.435 193 C HA 0.634 5.094 4.460 -0.001 0.000 0.333 193 C C 0.219 175.317 174.990 0.180 0.000 1.202 193 C CA -0.553 58.578 59.018 0.188 0.000 1.830 193 C CB 0.567 28.360 27.740 0.087 0.000 2.326 193 C HN 0.500 nan 8.230 nan 0.000 0.507 194 I N 3.147 123.775 120.570 0.097 0.000 2.378 194 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 194 I C -0.363 175.774 176.117 0.034 0.000 0.992 194 I CA -0.043 61.268 61.300 0.017 0.000 1.154 194 I CB 1.185 39.028 38.000 -0.262 0.000 1.315 194 I HN 0.624 nan 8.210 nan 0.000 0.448 195 N N 9.397 128.121 118.700 0.040 0.000 2.527 195 N HA 0.279 5.019 4.740 -0.001 0.000 0.236 195 N C -1.793 173.758 175.510 0.068 0.000 0.999 195 N CA -2.378 50.694 53.050 0.037 0.000 0.935 195 N CB 1.186 39.670 38.487 -0.004 0.000 1.132 195 N HN 0.256 nan 8.380 nan 0.000 0.511 196 P HA 0.104 nan 4.420 nan 0.000 0.225 196 P C 0.687 178.045 177.300 0.096 0.000 1.156 196 P CA 0.768 63.968 63.100 0.167 0.000 0.787 196 P CB 0.025 31.860 31.700 0.225 0.000 0.802 197 G N -0.299 108.537 108.800 0.060 0.000 2.645 197 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.239 197 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.239 197 G C 0.212 175.131 174.900 0.032 0.000 1.331 197 G CA -0.543 44.573 45.100 0.027 0.000 0.890 197 G HN 0.459 nan 8.290 nan 0.000 0.572 198 G N -1.122 107.691 108.800 0.022 0.000 2.346 198 G HA2 0.518 4.477 3.960 -0.001 0.000 0.275 198 G HA3 0.518 4.477 3.960 -0.001 0.000 0.275 198 G C 0.674 175.593 174.900 0.031 0.000 1.190 198 G CA 1.206 46.324 45.100 0.030 0.000 1.015 198 G HN 1.153 nan 8.290 nan 0.000 0.441 199 T N 1.489 116.061 114.554 0.031 0.000 3.028 199 T HA 0.228 4.578 4.350 -0.001 0.000 0.250 199 T C 1.022 175.731 174.700 0.016 0.000 0.979 199 T CA 0.128 62.241 62.100 0.021 0.000 1.004 199 T CB 0.215 69.094 68.868 0.019 0.000 1.120 199 T HN 0.636 nan 8.240 nan 0.000 0.482 213 P HA -0.118 nan 4.420 nan 0.000 0.220 213 P C 1.236 178.541 177.300 0.008 0.000 1.148 213 P CA 0.876 63.982 63.100 0.010 0.000 0.803 213 P CB 0.531 32.234 31.700 0.006 0.000 0.782 214 Q N -0.377 119.427 119.800 0.007 0.000 2.369 214 Q HA -0.079 4.261 4.340 -0.001 0.000 0.206 214 Q C 1.979 177.983 176.000 0.007 0.000 0.963 214 Q CA 0.856 56.662 55.803 0.006 0.000 0.894 214 Q CB -0.124 28.616 28.738 0.004 0.000 0.965 214 Q HN 0.160 nan 8.270 nan 0.000 0.475 215 K N 0.228 120.634 120.400 0.010 0.000 2.262 215 K HA 0.080 4.399 4.320 -0.001 0.000 0.200 215 K C 0.434 177.042 176.600 0.013 0.000 1.049 215 K CA 0.166 56.459 56.287 0.011 0.000 0.979 215 K CB 0.240 32.748 32.500 0.013 0.000 0.773 215 K HN 0.015 nan 8.250 nan 0.000 0.474 216 L N 1.290 122.521 121.223 0.014 0.000 2.476 216 L HA 0.081 4.420 4.340 -0.001 0.000 0.255 216 L C 0.731 177.608 176.870 0.012 0.000 1.218 216 L CA -0.334 54.515 54.840 0.015 0.000 0.819 216 L CB 0.239 42.309 42.059 0.018 0.000 1.119 216 L HN -0.035 nan 8.230 nan 0.000 0.485 217 K N 0.500 120.908 120.400 0.013 0.000 2.126 217 K HA 0.255 4.574 4.320 -0.001 0.000 0.257 217 K C -0.080 176.523 176.600 0.004 0.000 1.007 217 K CA -0.260 56.033 56.287 0.010 0.000 0.928 217 K CB 1.386 33.894 32.500 0.013 0.000 1.013 217 K HN 0.766 nan 8.250 nan 0.000 0.473 218 T N -1.288 113.265 114.554 -0.002 0.000 2.922 218 T HA 0.231 4.580 4.350 -0.001 0.000 0.285 218 T C -1.871 172.815 174.700 -0.024 0.000 1.005 218 T CA -1.826 60.267 62.100 -0.011 0.000 1.061 218 T CB 1.294 70.155 68.868 -0.011 0.000 1.007 218 T HN 0.157 nan 8.240 nan 0.000 0.502 219 P HA -0.134 nan 4.420 nan 0.000 0.217 219 P C 1.690 178.933 177.300 -0.096 0.000 1.151 219 P CA 1.778 64.825 63.100 -0.087 0.000 0.849 219 P CB -0.318 31.319 31.700 -0.105 0.000 0.787 220 A N -0.090 122.692 122.820 -0.062 0.000 1.940 220 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 220 A C 1.979 179.548 177.584 -0.025 0.000 1.176 220 A CA 2.135 54.145 52.037 -0.045 0.000 0.631 220 A CB -1.369 17.620 19.000 -0.019 0.000 0.814 220 A HN 0.136 nan 8.150 nan 0.000 0.446 221 D N 0.152 120.543 120.400 -0.015 0.000 2.144 221 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 221 D C 1.725 178.033 176.300 0.012 0.000 0.984 221 D CA 1.733 55.734 54.000 0.002 0.000 0.834 221 D CB -0.379 40.424 40.800 0.005 0.000 0.955 221 D HN 0.780 nan 8.370 nan 0.000 0.465 222 I N -3.028 117.550 120.570 0.013 0.000 3.793 222 I HA 0.082 4.252 4.170 -0.001 0.000 0.315 222 I C 1.634 177.820 176.117 0.115 0.000 1.275 222 I CA -0.032 61.307 61.300 0.066 0.000 1.214 222 I CB 0.029 38.088 38.000 0.099 0.000 1.018 222 I HN -0.271 nan 8.210 nan 0.000 0.439 223 M N 1.480 121.097 119.600 0.028 0.000 2.279 223 M HA 0.020 4.500 4.480 -0.001 0.000 0.264 223 M C -0.396 175.973 176.300 0.116 0.000 1.062 223 M CA 1.325 56.642 55.300 0.029 0.000 1.099 223 M CB -2.079 30.489 32.600 -0.055 0.000 1.394 223 M HN 0.188 nan 8.290 nan 0.000 0.426 224 P HA -0.138 nan 4.420 nan 0.000 0.216 224 P C 1.803 179.160 177.300 0.095 0.000 1.150 224 P CA 0.931 64.059 63.100 0.047 0.000 0.837 224 P CB -0.134 31.573 31.700 0.012 0.000 0.786 225 L N -1.990 119.296 121.223 0.105 0.000 2.046 225 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 225 L C 2.226 179.169 176.870 0.120 0.000 1.077 225 L CA 1.839 56.716 54.840 0.062 0.000 0.747 225 L CB -1.342 40.711 42.059 -0.010 0.000 0.896 225 L HN -0.068 nan 8.230 nan 0.000 0.432 226 Y N -0.974 119.375 120.300 0.082 0.000 2.224 226 Y HA -0.239 4.311 4.550 0.001 0.000 0.289 226 Y C 2.381 178.432 175.900 0.251 0.000 1.146 226 Y CA 1.569 59.757 58.100 0.147 0.000 1.182 226 Y CB -0.436 38.056 38.460 0.052 0.000 0.983 226 Y HN 0.121 nan 8.280 nan 0.000 0.524 227 L N -2.111 119.305 121.223 0.322 0.000 2.027 227 L HA -0.243 4.096 4.340 -0.001 0.000 0.206 227 L C 2.302 179.209 176.870 0.062 0.000 1.074 227 L CA 1.497 56.435 54.840 0.164 0.000 0.745 227 L CB -0.628 41.386 42.059 -0.075 0.000 0.898 227 L HN 0.424 nan 8.230 nan 0.000 0.433 228 W N 0.707 121.947 121.300 -0.100 0.000 2.335 228 W HA -0.236 4.423 4.660 -0.001 0.000 0.311 228 W C 2.226 178.639 176.519 -0.177 0.000 1.213 228 W CA 1.490 58.745 57.345 -0.150 0.000 1.274 228 W CB -0.210 29.140 29.460 -0.184 0.000 1.148 228 W HN -0.028 nan 8.180 nan 0.000 0.498 229 L N 0.208 121.373 121.223 -0.097 0.000 2.265 229 L HA -0.236 4.104 4.340 -0.001 0.000 0.215 229 L C 2.148 178.831 176.870 -0.312 0.000 1.117 229 L CA 0.770 55.432 54.840 -0.296 0.000 0.782 229 L CB -0.538 41.447 42.059 -0.124 0.000 0.914 229 L HN 0.100 nan 8.230 nan 0.000 0.441 230 M N -1.260 118.182 119.600 -0.263 0.000 2.492 230 M HA 0.191 4.670 4.480 -0.001 0.000 0.255 230 M C 1.167 177.286 176.300 -0.301 0.000 1.139 230 M CA 0.241 55.348 55.300 -0.321 0.000 1.096 230 M CB -0.556 31.736 32.600 -0.513 0.000 1.360 230 M HN 0.061 nan 8.290 nan 0.000 0.480 231 G N -0.248 108.376 108.800 -0.293 0.000 2.535 231 G HA2 0.250 4.209 3.960 -0.001 0.000 0.303 231 G HA3 0.250 4.209 3.960 -0.001 0.000 0.303 231 G C -0.071 174.658 174.900 -0.285 0.000 1.237 231 G CA -0.369 44.586 45.100 -0.242 0.000 0.986 231 G HN 0.115 nan 8.290 nan 0.000 0.494 232 D N -0.507 119.771 120.400 -0.203 0.000 2.312 232 D HA -0.020 4.620 4.640 -0.001 0.000 0.211 232 D C 1.503 177.668 176.300 -0.224 0.000 0.964 232 D CA 0.490 54.378 54.000 -0.186 0.000 0.877 232 D CB 0.176 40.910 40.800 -0.111 0.000 0.924 232 D HN 0.269 nan 8.370 nan 0.000 0.515 233 D N -0.586 119.657 120.400 -0.263 0.000 2.350 233 D HA -0.070 4.569 4.640 -0.001 0.000 0.216 233 D C 1.387 177.417 176.300 -0.449 0.000 0.968 233 D CA 0.631 54.497 54.000 -0.223 0.000 0.894 233 D CB -0.080 40.693 40.800 -0.045 0.000 0.909 233 D HN 0.227 nan 8.370 nan 0.000 0.520 234 S N -0.968 114.243 115.700 -0.816 0.000 2.650 234 S HA 0.141 4.611 4.470 -0.001 0.000 0.240 234 S C 0.742 175.054 174.600 -0.481 0.000 1.007 234 S CA -0.710 56.867 58.200 -1.038 0.000 0.984 234 S CB 0.677 62.712 63.200 -1.941 0.000 0.910 234 S HN -0.035 nan 8.310 nan 0.000 0.509 235 R N 1.353 121.668 120.500 -0.307 0.000 2.698 235 R HA 0.412 4.751 4.340 -0.001 0.000 0.266 235 R C 1.454 177.689 176.300 -0.108 0.000 1.026 235 R CA 1.493 57.484 56.100 -0.182 0.000 1.102 235 R CB -0.013 30.209 30.300 -0.130 0.000 0.978 235 R HN 0.451 nan 8.270 nan 0.000 0.436 236 R N 0.767 121.226 120.500 -0.067 0.000 3.749 236 R HA -0.148 4.191 4.340 -0.001 0.000 0.476 236 R C -0.115 176.197 176.300 0.020 0.000 0.814 236 R CA 1.873 57.965 56.100 -0.015 0.000 1.494 236 R CB -2.456 27.843 30.300 -0.002 0.000 2.164 236 R HN 0.564 nan 8.270 nan 0.000 0.473 237 K N 1.365 121.773 120.400 0.014 0.000 2.349 237 K HA 0.493 4.812 4.320 -0.001 0.000 0.289 237 K C -0.109 176.569 176.600 0.131 0.000 1.064 237 K CA 0.632 56.993 56.287 0.123 0.000 0.947 237 K CB 1.385 34.015 32.500 0.217 0.000 1.007 237 K HN 0.556 nan 8.250 nan 0.000 0.478 238 T N -0.736 113.898 114.554 0.134 0.000 2.868 238 T HA 0.497 4.846 4.350 -0.001 0.000 0.306 238 T C 0.284 175.037 174.700 0.089 0.000 1.224 238 T CA 0.405 62.575 62.100 0.116 0.000 1.012 238 T CB 1.174 70.093 68.868 0.084 0.000 1.221 238 T HN 0.714 nan 8.240 nan 0.000 0.499 239 G N 1.934 110.782 108.800 0.080 0.000 2.148 239 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.254 239 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.254 239 G C 0.026 174.903 174.900 -0.039 0.000 0.981 239 G CA 0.842 45.960 45.100 0.031 0.000 0.670 239 G HN 0.700 nan 8.290 nan 0.000 0.528 240 M N -0.312 119.241 119.600 -0.079 0.000 2.705 240 M HA 0.631 5.111 4.480 -0.001 0.000 0.311 240 M C 0.174 176.227 176.300 -0.413 0.000 1.214 240 M CA -0.590 54.515 55.300 -0.324 0.000 0.920 240 M CB 2.325 34.587 32.600 -0.563 0.000 1.687 240 M HN 0.114 nan 8.290 nan 0.000 0.481 241 T N 1.223 115.477 114.554 -0.501 0.000 2.807 241 T HA 0.698 5.048 4.350 -0.001 0.000 0.279 241 T C -1.600 172.828 174.700 -0.455 0.000 0.993 241 T CA -0.440 61.448 62.100 -0.354 0.000 0.970 241 T CB 0.384 69.140 68.868 -0.187 0.000 0.950 241 T HN 0.363 nan 8.240 nan 0.000 0.441 242 F N 2.800 122.736 119.950 -0.023 0.000 2.469 242 F HA 0.447 4.974 4.527 -0.001 0.000 0.332 242 F C 0.328 176.094 175.800 -0.057 0.000 1.103 242 F CA -1.058 56.917 58.000 -0.042 0.000 0.979 242 F CB 1.498 40.482 39.000 -0.027 0.000 1.137 242 F HN 0.406 nan 8.300 nan 0.000 0.463 243 D N 2.026 122.490 120.400 0.106 0.000 2.280 243 D HA 0.322 4.961 4.640 -0.001 0.000 0.243 243 D C 0.738 177.066 176.300 0.047 0.000 1.129 243 D CA -0.006 54.022 54.000 0.047 0.000 0.848 243 D CB 1.878 42.682 40.800 0.008 0.000 1.107 243 D HN 0.639 nan 8.370 nan 0.000 0.471 244 A N 3.536 126.388 122.820 0.052 0.000 2.119 244 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 244 A C 0.742 178.350 177.584 0.040 0.000 1.153 244 A CA 1.162 53.234 52.037 0.059 0.000 0.692 244 A CB -0.120 18.958 19.000 0.129 0.000 0.799 244 A HN 0.686 nan 8.150 nan 0.000 0.458 245 Q N 0.000 119.817 119.800 0.029 0.000 2.315 245 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 245 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 245 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 245 Q HN 0.000 nan 8.270 nan 0.000 0.481