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 1cmv_1_A DATA FIRST_RESID 12 DATA SEQUENCE APVYVGGFLA RYDQSPDXXX XXLPRDVVEH WXXXXXXXXX XXXXALPLNI DATA SEQUENCE NHDDTAVVGH VAAMQSVRDG LFCLGCVTSP RFLEIVRRAS EKSELVSRGP DATA SEQUENCE VSPLQPDKVV EFLSGSYAGL SLSXXXXXXX XXXXXXXXXX XXPFKHVALC DATA SEQUENCE SVGRRRGTLA VYGRDPEWVT QRFPDLTAAD RDGLRAQWXX XXXXXXXXXG DATA SEQUENCE DPFRSDSYGL LGNSVDALYI RERLPKLRYD KQLVGVTERE SYVKA 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.553 177.584 -0.051 0.000 1.274 12 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 12 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 13 P HA 0.163 nan 4.420 nan 0.000 0.272 13 P C -1.518 175.671 177.300 -0.185 0.000 1.223 13 P CA -0.206 62.802 63.100 -0.154 0.000 0.784 13 P CB 0.366 31.942 31.700 -0.206 0.000 0.923 14 V N 0.038 119.799 119.914 -0.255 0.000 2.656 14 V HA 0.578 nan 4.120 nan 0.000 0.307 14 V C -1.275 174.632 176.094 -0.311 0.000 1.051 14 V CA -0.326 61.895 62.300 -0.131 0.000 0.893 14 V CB 3.001 34.841 31.823 0.028 0.000 0.999 14 V HN -0.330 7.696 8.190 -0.272 0.000 0.426 15 Y N 4.435 124.766 120.300 0.052 0.000 2.419 15 Y HA 0.586 nan 4.550 nan 0.000 0.328 15 Y C -1.029 174.846 175.900 -0.042 0.000 1.162 15 Y CA -1.102 56.982 58.100 -0.027 0.000 1.174 15 Y CB 2.187 40.600 38.460 -0.079 0.000 1.228 15 Y HN 0.928 9.246 8.280 0.238 0.105 0.473 16 V N -0.617 119.261 119.914 -0.060 0.000 2.686 16 V HA 0.692 nan 4.120 nan 0.000 0.306 16 V C -1.605 174.338 176.094 -0.252 0.000 1.065 16 V CA -1.388 60.724 62.300 -0.314 0.000 0.894 16 V CB 2.383 33.914 31.823 -0.487 0.000 1.004 16 V HN 0.307 8.467 8.190 -0.049 0.000 0.424 17 G N 2.840 111.496 108.800 -0.240 0.000 2.660 17 G HA2 0.908 nan 3.960 nan 0.000 0.294 17 G HA3 0.908 nan 3.960 nan 0.000 0.294 17 G C -2.604 171.964 174.900 -0.554 0.000 1.369 17 G CA -1.361 43.466 45.100 -0.456 0.000 0.912 17 G HN 0.566 8.755 8.290 -0.167 0.000 0.479 18 G N -2.001 106.014 108.800 -1.307 0.000 2.321 18 G HA2 0.238 nan 3.960 nan 0.000 0.298 18 G HA3 0.238 nan 3.960 nan 0.000 0.298 18 G C -2.627 171.700 174.900 -0.954 0.000 1.385 18 G CA 0.528 45.104 45.100 -0.874 0.000 0.856 18 G HN -0.155 6.967 8.290 -1.948 0.000 0.584 19 F N -0.419 119.307 119.950 -0.373 0.000 2.427 19 F HA 0.190 nan 4.527 nan 0.000 0.352 19 F C -0.193 175.504 175.800 -0.172 0.000 1.100 19 F CA 1.342 59.212 58.000 -0.217 0.000 1.191 19 F CB 0.873 39.822 39.000 -0.084 0.000 1.128 19 F HN 0.093 8.544 8.300 0.252 0.000 0.533 20 L N 2.359 123.565 121.223 -0.029 0.000 2.529 20 L HA 0.072 nan 4.340 nan 0.000 0.223 20 L C -1.367 175.522 176.870 0.033 0.000 1.113 20 L CA -0.576 54.254 54.840 -0.016 0.000 0.861 20 L CB 0.503 42.535 42.059 -0.045 0.000 1.012 20 L HN 0.590 8.768 8.230 -0.087 0.000 0.461 21 A N -4.782 118.065 122.820 0.045 0.000 2.599 21 A HA 0.229 nan 4.320 nan 0.000 0.294 21 A C -2.497 175.039 177.584 -0.081 0.000 1.055 21 A CA -0.239 51.795 52.037 -0.005 0.000 0.683 21 A CB 2.282 21.269 19.000 -0.021 0.000 1.278 21 A HN -0.941 7.216 8.150 0.095 0.050 0.412 22 R N 0.246 120.671 120.500 -0.126 0.000 2.476 22 R HA 0.396 nan 4.340 nan 0.000 0.305 22 R C 0.762 176.997 176.300 -0.110 0.000 0.965 22 R CA -1.633 54.339 56.100 -0.212 0.000 0.867 22 R CB 2.792 32.977 30.300 -0.193 0.000 1.176 22 R HN 0.319 8.557 8.270 -0.053 0.000 0.447 23 Y N 4.753 125.071 120.300 0.030 0.000 2.403 23 Y HA -0.296 nan 4.550 nan 0.000 0.291 23 Y C 0.848 176.754 175.900 0.009 0.000 1.143 23 Y CA 1.732 59.848 58.100 0.026 0.000 1.257 23 Y CB -0.274 38.205 38.460 0.031 0.000 0.984 23 Y HN 0.353 8.298 8.280 -0.357 0.121 0.550 24 D N -3.359 117.112 120.400 0.117 0.000 2.349 24 D HA -0.092 nan 4.640 nan 0.000 0.224 24 D C 0.089 176.422 176.300 0.055 0.000 1.029 24 D CA 0.526 54.565 54.000 0.066 0.000 0.879 24 D CB -0.400 40.413 40.800 0.022 0.000 0.906 24 D HN 0.081 8.443 8.370 0.063 0.046 0.528 25 Q N 0.291 120.127 119.800 0.060 0.000 2.322 25 Q HA 0.274 nan 4.340 nan 0.000 0.265 25 Q C -0.425 175.620 176.000 0.074 0.000 0.985 25 Q CA -0.602 55.243 55.803 0.071 0.000 0.849 25 Q CB 0.982 29.767 28.738 0.078 0.000 1.274 25 Q HN -0.780 7.467 8.270 0.064 0.062 0.449 26 S N 5.414 121.153 115.700 0.065 0.000 2.346 26 S HA 0.282 nan 4.470 nan 0.000 0.204 26 S C -0.844 173.787 174.600 0.052 0.000 1.008 26 S CA 0.321 58.556 58.200 0.057 0.000 0.925 26 S CB -1.525 61.702 63.200 0.045 0.000 0.903 26 S HN 0.538 8.885 8.310 0.062 0.000 0.537 27 P HA -0.143 nan 4.420 nan 0.000 0.299 27 P C -2.547 174.772 177.300 0.032 0.000 1.970 27 P CA -0.342 62.778 63.100 0.033 0.000 1.766 27 P CB -0.026 31.697 31.700 0.038 0.000 0.236 35 P HA 0.172 nan 4.420 nan 0.000 0.272 35 P C -0.426 176.851 177.300 -0.039 0.000 1.223 35 P CA -0.922 62.207 63.100 0.047 0.000 0.784 35 P CB 1.102 32.781 31.700 -0.035 0.000 0.923 36 R N 2.197 122.476 120.500 -0.368 0.000 2.170 36 R HA -0.424 nan 4.340 nan 0.000 0.242 36 R C 1.543 177.677 176.300 -0.276 0.000 1.145 36 R CA 3.647 59.360 56.100 -0.646 0.000 0.984 36 R CB -0.165 29.470 30.300 -1.109 0.000 0.869 36 R HN 0.661 8.665 8.270 -0.444 0.000 0.455 37 D N -2.358 117.905 120.400 -0.228 0.000 2.084 37 D HA -0.187 nan 4.640 nan 0.000 0.196 37 D C 2.302 178.465 176.300 -0.228 0.000 0.985 37 D CA 3.256 57.138 54.000 -0.196 0.000 0.826 37 D CB -0.820 39.867 40.800 -0.190 0.000 0.978 37 D HN 0.277 8.464 8.370 -0.227 0.047 0.456 38 V N 0.997 120.739 119.914 -0.288 0.000 2.287 38 V HA -0.309 nan 4.120 nan 0.000 0.248 38 V C 2.159 177.920 176.094 -0.555 0.000 1.053 38 V CA 3.367 65.359 62.300 -0.513 0.000 1.027 38 V CB -0.736 30.848 31.823 -0.399 0.000 0.646 38 V HN -0.618 7.438 8.190 -0.224 0.000 0.447 39 V N -0.665 119.119 119.914 -0.218 0.000 2.216 39 V HA -0.501 nan 4.120 nan 0.000 0.242 39 V C 2.219 178.324 176.094 0.019 0.000 1.042 39 V CA 4.254 66.552 62.300 -0.004 0.000 0.991 39 V CB -0.772 31.176 31.823 0.208 0.000 0.633 39 V HN 0.057 8.169 8.190 -0.130 0.000 0.449 40 E N -2.127 118.085 120.200 0.019 0.000 2.233 40 E HA -0.388 nan 4.350 nan 0.000 0.199 40 E C 1.783 178.392 176.600 0.015 0.000 1.004 40 E CA 2.537 58.953 56.400 0.025 0.000 0.819 40 E CB -0.196 29.498 29.700 -0.011 0.000 0.738 40 E HN -0.096 8.151 8.360 -0.005 0.109 0.478 41 H N -1.331 117.656 119.070 -0.137 0.000 2.307 41 H HA -0.137 nan 4.556 nan 0.000 0.303 41 H C 0.501 175.809 175.328 -0.033 0.000 1.073 41 H CA 1.446 57.402 56.048 -0.154 0.000 1.338 41 H CB 0.391 29.963 29.762 -0.315 0.000 1.389 41 H HN -0.772 7.468 8.280 -0.007 0.036 0.503 57 L N 2.917 124.196 121.223 0.094 0.000 2.453 57 L HA 0.213 nan 4.340 nan 0.000 0.272 57 L C -1.495 175.440 176.870 0.108 0.000 1.182 57 L CA -1.847 53.048 54.840 0.092 0.000 0.858 57 L CB 0.021 42.130 42.059 0.084 0.000 1.120 57 L HN 0.104 8.391 8.230 0.096 0.000 0.474 58 P HA 0.224 nan 4.420 nan 0.000 0.274 58 P C -2.147 175.183 177.300 0.050 0.000 1.231 58 P CA -0.641 62.502 63.100 0.072 0.000 0.790 58 P CB 0.720 32.442 31.700 0.037 0.000 0.951 59 L N 2.046 123.263 121.223 -0.010 0.000 2.280 59 L HA 0.492 nan 4.340 nan 0.000 0.287 59 L C -2.214 174.575 176.870 -0.134 0.000 1.023 59 L CA -1.271 53.528 54.840 -0.067 0.000 0.819 59 L CB 1.852 43.838 42.059 -0.121 0.000 1.212 59 L HN 0.522 8.644 8.230 -0.007 0.103 0.420 60 N N 5.705 124.312 118.700 -0.155 0.000 2.545 60 N HA 0.679 nan 4.740 nan 0.000 0.289 60 N C -1.731 173.623 175.510 -0.260 0.000 1.279 60 N CA -1.836 51.084 53.050 -0.217 0.000 0.824 60 N CB 3.232 41.577 38.487 -0.236 0.000 1.395 60 N HN 0.343 8.662 8.380 -0.101 0.000 0.526 61 I N -0.686 119.726 120.570 -0.263 0.000 2.312 61 I HA 0.117 nan 4.170 nan 0.000 0.291 61 I C 0.423 176.456 176.117 -0.140 0.000 1.031 61 I CA -1.462 59.672 61.300 -0.277 0.000 1.293 61 I CB -1.684 36.153 38.000 -0.271 0.000 1.403 61 I HN 0.397 8.484 8.210 -0.205 0.000 0.484 62 N N 9.731 128.349 118.700 -0.137 0.000 2.708 62 N HA -0.481 nan 4.740 nan 0.000 0.249 62 N C -0.999 174.507 175.510 -0.007 0.000 1.097 62 N CA 1.903 54.916 53.050 -0.062 0.000 0.710 62 N CB -1.011 37.529 38.487 0.088 0.000 1.032 62 N HN 1.051 9.326 8.380 -0.175 0.000 0.551 63 H N -9.390 109.693 119.070 0.022 0.000 3.237 63 H HA -0.350 nan 4.556 nan 0.000 0.231 63 H C -1.422 173.841 175.328 -0.107 0.000 1.148 63 H CA 1.264 57.311 56.048 -0.001 0.000 1.155 63 H CB -1.608 28.232 29.762 0.131 0.000 1.210 63 H HN 0.166 8.449 8.280 -0.298 -0.182 0.317 64 D N 0.114 120.494 120.400 -0.032 0.000 2.313 64 D HA 0.108 nan 4.640 nan 0.000 0.239 64 D C 0.508 176.738 176.300 -0.117 0.000 1.142 64 D CA -0.842 53.129 54.000 -0.048 0.000 0.847 64 D CB 0.639 41.424 40.800 -0.025 0.000 1.082 64 D HN -0.485 7.694 8.370 -0.057 0.157 0.480 65 D N 6.473 126.804 120.400 -0.115 0.000 2.351 65 D HA -0.157 nan 4.640 nan 0.000 0.216 65 D C 0.715 176.954 176.300 -0.103 0.000 0.968 65 D CA 2.254 56.179 54.000 -0.125 0.000 0.899 65 D CB 0.052 40.797 40.800 -0.092 0.000 0.907 65 D HN 0.495 8.815 8.370 -0.082 0.000 0.514 66 T N -7.384 107.106 114.554 -0.107 0.000 3.060 66 T HA 0.148 nan 4.350 nan 0.000 0.249 66 T C -0.329 174.248 174.700 -0.205 0.000 1.079 66 T CA 0.214 62.232 62.100 -0.137 0.000 1.013 66 T CB 0.750 69.534 68.868 -0.140 0.000 0.975 66 T HN -0.461 7.953 8.240 -0.099 -0.234 0.518 67 A N 1.927 124.665 122.820 -0.138 0.000 3.213 67 A HA 0.474 nan 4.320 nan 0.000 0.308 67 A C -1.980 175.642 177.584 0.064 0.000 1.177 67 A CA -1.007 51.013 52.037 -0.028 0.000 1.010 67 A CB 0.242 19.267 19.000 0.042 0.000 1.092 67 A HN -0.082 7.817 8.150 -0.112 0.183 0.583 68 V N 2.106 122.048 119.914 0.046 0.000 2.488 68 V HA 0.193 nan 4.120 nan 0.000 0.277 68 V C 0.025 176.101 176.094 -0.029 0.000 1.046 68 V CA 1.331 63.613 62.300 -0.029 0.000 0.986 68 V CB 0.048 31.854 31.823 -0.027 0.000 0.989 68 V HN -0.185 8.026 8.190 0.036 0.000 0.475 69 V N 0.408 120.194 119.914 -0.214 0.000 3.528 69 V HA 0.671 nan 4.120 nan 0.000 0.294 69 V C -0.874 175.102 176.094 -0.197 0.000 1.404 69 V CA -1.261 60.830 62.300 -0.347 0.000 1.065 69 V CB 0.952 32.276 31.823 -0.831 0.000 0.904 69 V HN 1.050 8.989 8.190 -0.236 0.109 0.435 70 G N -0.382 108.345 108.800 -0.122 0.000 2.452 70 G HA2 0.344 nan 3.960 nan 0.000 0.224 70 G HA3 0.344 nan 3.960 nan 0.000 0.224 70 G C -3.250 171.644 174.900 -0.009 0.000 1.208 70 G CA 1.085 46.141 45.100 -0.074 0.000 0.946 70 G HN -0.585 7.640 8.290 -0.108 0.000 0.481 71 H N -3.662 115.381 119.070 -0.045 0.000 3.008 71 H HA 0.741 nan 4.556 nan 0.000 0.354 71 H C -1.368 173.953 175.328 -0.011 0.000 1.252 71 H CA -2.086 53.951 56.048 -0.018 0.000 1.117 71 H CB 2.529 32.292 29.762 0.002 0.000 1.857 71 H HN -0.218 7.752 8.280 -0.518 0.000 0.547 72 V N -0.652 119.298 119.914 0.060 0.000 2.555 72 V HA -0.082 nan 4.120 nan 0.000 0.286 72 V C -1.008 175.209 176.094 0.205 0.000 1.044 72 V CA 0.641 62.957 62.300 0.027 0.000 1.026 72 V CB -0.938 30.912 31.823 0.046 0.000 0.981 72 V HN 0.363 8.637 8.190 0.140 0.000 0.480 73 A N 7.394 130.294 122.820 0.133 0.000 1.973 73 A HA 0.265 nan 4.320 nan 0.000 0.210 73 A C -1.113 176.616 177.584 0.242 0.000 1.200 73 A CA 1.061 53.266 52.037 0.280 0.000 0.707 73 A CB 1.717 20.892 19.000 0.291 0.000 0.862 73 A HN 0.834 8.882 8.150 0.023 0.117 0.461 74 A N -2.155 120.784 122.820 0.197 0.000 2.486 74 A HA 0.337 nan 4.320 nan 0.000 0.300 74 A C -2.716 174.946 177.584 0.130 0.000 1.048 74 A CA -0.586 51.571 52.037 0.200 0.000 0.696 74 A CB 2.923 22.128 19.000 0.342 0.000 1.278 74 A HN -0.239 7.996 8.150 0.142 0.000 0.405 75 M N 1.395 121.058 119.600 0.106 0.000 2.213 75 M HA 0.383 nan 4.480 nan 0.000 0.286 75 M C -2.095 174.254 176.300 0.081 0.000 1.008 75 M CA -0.138 55.203 55.300 0.070 0.000 0.937 75 M CB 3.407 36.035 32.600 0.047 0.000 1.600 75 M HN 0.124 8.793 8.290 0.106 -0.315 0.450 76 Q N 5.374 125.227 119.800 0.089 0.000 2.321 76 Q HA 0.352 nan 4.340 nan 0.000 0.270 76 Q C -1.956 174.095 176.000 0.084 0.000 1.032 76 Q CA -1.129 54.719 55.803 0.074 0.000 0.784 76 Q CB 3.824 32.593 28.738 0.051 0.000 1.264 76 Q HN 0.949 9.166 8.270 0.097 0.112 0.448 77 S N 6.859 122.625 115.700 0.110 0.000 2.681 77 S HA 0.268 nan 4.470 nan 0.000 0.313 77 S C 0.005 174.724 174.600 0.199 0.000 1.137 77 S CA 0.183 58.500 58.200 0.195 0.000 1.045 77 S CB -0.544 62.782 63.200 0.210 0.000 1.208 77 S HN 0.239 8.604 8.310 0.092 0.000 0.523 78 V N 2.425 122.462 119.914 0.206 0.000 3.613 78 V HA 0.380 nan 4.120 nan 0.000 0.283 78 V C -0.193 176.067 176.094 0.277 0.000 1.052 78 V CA -2.614 59.795 62.300 0.181 0.000 0.937 78 V CB 0.806 32.696 31.823 0.111 0.000 1.241 78 V HN 0.479 8.785 8.190 0.193 0.000 0.429 79 R N 0.530 121.152 120.500 0.203 0.000 2.070 79 R HA -0.312 nan 4.340 nan 0.000 0.233 79 R C 1.303 177.772 176.300 0.281 0.000 1.137 79 R CA 3.361 59.578 56.100 0.195 0.000 0.945 79 R CB 0.186 30.552 30.300 0.111 0.000 0.845 79 R HN 0.507 8.866 8.270 0.149 0.000 0.430 80 D N -4.613 115.917 120.400 0.217 0.000 2.340 80 D HA 0.021 nan 4.640 nan 0.000 0.220 80 D C -0.431 175.854 176.300 -0.026 0.000 1.039 80 D CA 0.671 54.729 54.000 0.097 0.000 0.866 80 D CB 0.441 41.182 40.800 -0.097 0.000 0.913 80 D HN 0.207 8.703 8.370 0.211 0.000 0.523 81 G N -3.014 105.802 108.800 0.026 0.000 2.343 81 G HA2 -0.107 nan 3.960 nan 0.000 0.289 81 G HA3 -0.107 nan 3.960 nan 0.000 0.289 81 G C -3.081 171.720 174.900 -0.166 0.000 1.295 81 G CA -0.209 44.544 45.100 -0.578 0.000 0.869 81 G HN -1.011 7.293 8.290 0.288 0.159 0.522 82 L N 0.338 121.441 121.223 -0.200 0.000 2.261 82 L HA 0.723 nan 4.340 nan 0.000 0.289 82 L C -2.081 174.730 176.870 -0.099 0.000 1.059 82 L CA -1.582 53.240 54.840 -0.030 0.000 0.816 82 L CB 0.795 42.852 42.059 -0.004 0.000 1.191 82 L HN -0.344 7.695 8.230 -0.319 0.000 0.431 83 F N 9.387 129.098 119.950 -0.398 0.000 2.397 83 F HA 0.781 nan 4.527 nan 0.000 0.331 83 F C -1.998 173.584 175.800 -0.363 0.000 1.090 83 F CA -1.596 55.993 58.000 -0.684 0.000 1.065 83 F CB 3.533 41.987 39.000 -0.910 0.000 1.184 83 F HN 0.814 9.109 8.300 -0.008 0.000 0.499 84 C N 4.946 123.762 119.300 -0.808 0.000 3.090 84 C HA 0.982 nan 4.460 nan 0.000 0.305 84 C C -2.752 171.892 174.990 -0.577 0.000 1.292 84 C CA -3.144 55.616 59.018 -0.431 0.000 1.482 84 C CB 4.186 31.761 27.740 -0.276 0.000 1.897 84 C HN 0.667 7.962 8.230 -1.558 0.000 0.469 85 L N 0.953 122.053 121.223 -0.206 0.000 2.436 85 L HA 0.939 nan 4.340 nan 0.000 0.268 85 L C -1.942 174.879 176.870 -0.083 0.000 0.974 85 L CA -0.955 53.800 54.840 -0.142 0.000 0.826 85 L CB 3.905 45.977 42.059 0.021 0.000 1.291 85 L HN 0.755 8.938 8.230 -0.078 0.000 0.406 86 G N 2.907 111.633 108.800 -0.124 0.000 2.680 86 G HA2 0.649 nan 3.960 nan 0.000 0.290 86 G HA3 0.649 nan 3.960 nan 0.000 0.290 86 G C -2.873 171.895 174.900 -0.221 0.000 1.355 86 G CA -0.694 44.300 45.100 -0.177 0.000 0.903 86 G HN 0.749 8.953 8.290 -0.143 0.000 0.474 87 C N -2.210 116.843 119.300 -0.410 0.000 2.547 87 C HA 0.894 nan 4.460 nan 0.000 0.313 87 C C -0.762 174.008 174.990 -0.368 0.000 1.191 87 C CA -2.541 56.197 59.018 -0.466 0.000 1.474 87 C CB 1.868 29.253 27.740 -0.592 0.000 2.081 87 C HN 0.375 8.244 8.230 -0.601 0.000 0.476 88 V N 4.499 124.249 119.914 -0.273 0.000 2.368 88 V HA 0.386 nan 4.120 nan 0.000 0.266 88 V C 0.562 176.574 176.094 -0.137 0.000 1.045 88 V CA 0.212 62.418 62.300 -0.155 0.000 0.899 88 V CB -0.733 31.075 31.823 -0.025 0.000 1.006 88 V HN 0.697 8.702 8.190 -0.307 0.000 0.470 89 T N 4.143 118.638 114.554 -0.099 0.000 3.038 89 T HA 0.132 nan 4.350 nan 0.000 0.244 89 T C 0.610 175.297 174.700 -0.022 0.000 1.016 89 T CA 0.607 62.675 62.100 -0.053 0.000 1.098 89 T CB 0.902 69.766 68.868 -0.006 0.000 0.954 89 T HN 0.709 8.887 8.240 -0.103 0.000 0.469 90 S N 4.340 120.028 115.700 -0.021 0.000 2.998 90 S HA -0.070 nan 4.470 nan 0.000 0.348 90 S C -0.506 174.096 174.600 0.003 0.000 1.210 90 S CA -1.450 56.751 58.200 0.001 0.000 1.118 90 S CB 0.587 63.769 63.200 -0.030 0.000 0.832 90 S HN -0.643 7.639 8.310 -0.047 0.000 0.516 91 P HA -0.209 nan 4.420 nan 0.000 0.216 91 P C 0.943 178.232 177.300 -0.020 0.000 1.153 91 P CA 2.190 65.283 63.100 -0.011 0.000 0.848 91 P CB 0.178 31.881 31.700 0.004 0.000 0.787 92 R N -1.874 118.645 120.500 0.031 0.000 2.082 92 R HA -0.331 nan 4.340 nan 0.000 0.234 92 R C 1.921 178.208 176.300 -0.022 0.000 1.136 92 R CA 3.581 59.727 56.100 0.076 0.000 0.935 92 R CB -0.025 30.425 30.300 0.251 0.000 0.842 92 R HN -0.127 8.493 8.270 0.058 -0.316 0.430 93 F N -0.075 119.637 119.950 -0.397 0.000 2.126 93 F HA -0.310 nan 4.527 nan 0.000 0.299 93 F C 1.614 177.183 175.800 -0.386 0.000 1.096 93 F CA 3.247 60.798 58.000 -0.749 0.000 1.255 93 F CB 0.090 38.372 39.000 -1.196 0.000 0.997 93 F HN -0.620 7.628 8.300 -0.086 0.000 0.479 94 L N -3.093 117.953 121.223 -0.295 0.000 2.291 94 L HA -0.371 nan 4.340 nan 0.000 0.214 94 L C 2.442 179.124 176.870 -0.312 0.000 1.120 94 L CA 2.744 57.386 54.840 -0.329 0.000 0.799 94 L CB -0.561 41.407 42.059 -0.151 0.000 0.925 94 L HN -0.108 8.054 8.230 -0.112 0.000 0.446 95 E N 0.480 120.539 120.200 -0.236 0.000 2.076 95 E HA -0.219 nan 4.350 nan 0.000 0.190 95 E C 2.482 178.933 176.600 -0.248 0.000 0.979 95 E CA 2.662 58.946 56.400 -0.193 0.000 0.807 95 E CB -0.251 29.380 29.700 -0.114 0.000 0.761 95 E HN -0.429 7.692 8.360 -0.191 0.124 0.454 96 I N 0.456 120.862 120.570 -0.274 0.000 2.163 96 I HA -0.502 nan 4.170 nan 0.000 0.243 96 I C 1.919 177.775 176.117 -0.437 0.000 1.085 96 I CA 4.561 65.689 61.300 -0.286 0.000 1.347 96 I CB -0.188 37.681 38.000 -0.219 0.000 1.044 96 I HN -0.123 7.936 8.210 -0.253 0.000 0.408 97 V N -1.004 118.543 119.914 -0.611 0.000 2.490 97 V HA -0.454 nan 4.120 nan 0.000 0.250 97 V C 1.929 177.637 176.094 -0.643 0.000 1.061 97 V CA 4.404 66.253 62.300 -0.752 0.000 1.064 97 V CB -1.158 30.211 31.823 -0.757 0.000 0.670 97 V HN 0.073 7.852 8.190 -0.685 0.000 0.461 98 R N -0.697 119.543 120.500 -0.434 0.000 2.066 98 R HA -0.314 nan 4.340 nan 0.000 0.232 98 R C 2.415 178.536 176.300 -0.298 0.000 1.131 98 R CA 3.567 59.476 56.100 -0.318 0.000 0.955 98 R CB -0.318 29.846 30.300 -0.226 0.000 0.851 98 R HN -0.326 7.584 8.270 -0.404 0.117 0.432 99 R N -0.690 119.643 120.500 -0.278 0.000 2.082 99 R HA -0.321 nan 4.340 nan 0.000 0.234 99 R C 2.581 178.719 176.300 -0.270 0.000 1.136 99 R CA 3.066 59.030 56.100 -0.225 0.000 0.935 99 R CB -0.278 29.909 30.300 -0.189 0.000 0.842 99 R HN 0.044 8.147 8.270 -0.278 0.000 0.430 100 A N -1.182 121.407 122.820 -0.386 0.000 1.917 100 A HA -0.243 nan 4.320 nan 0.000 0.219 100 A C 2.427 179.749 177.584 -0.437 0.000 1.182 100 A CA 3.127 54.901 52.037 -0.437 0.000 0.633 100 A CB -0.938 17.672 19.000 -0.650 0.000 0.819 100 A HN 0.171 8.071 8.150 -0.416 0.000 0.448 101 S N -2.531 112.824 115.700 -0.575 0.000 2.442 101 S HA -0.274 nan 4.470 nan 0.000 0.236 101 S C 2.063 176.593 174.600 -0.116 0.000 1.007 101 S CA 3.207 61.240 58.200 -0.278 0.000 0.965 101 S CB -0.423 62.621 63.200 -0.260 0.000 0.773 101 S HN -0.228 7.660 8.310 -0.685 0.011 0.504 102 E N 0.961 121.076 120.200 -0.143 0.000 2.268 102 E HA -0.184 nan 4.350 nan 0.000 0.195 102 E C 0.399 176.967 176.600 -0.053 0.000 0.995 102 E CA 1.549 57.897 56.400 -0.087 0.000 0.836 102 E CB 0.053 29.698 29.700 -0.093 0.000 0.763 102 E HN -0.353 7.732 8.360 -0.201 0.155 0.491 103 K N -1.318 119.051 120.400 -0.051 0.000 3.147 103 K HA 0.221 nan 4.320 nan 0.000 0.214 103 K C -1.492 175.118 176.600 0.017 0.000 1.221 103 K CA -1.051 55.224 56.287 -0.019 0.000 1.117 103 K CB -0.198 32.286 32.500 -0.026 0.000 1.278 103 K HN -0.585 7.469 8.250 -0.082 0.147 0.479 104 S N -0.377 115.342 115.700 0.031 0.000 2.614 104 S HA 0.129 nan 4.470 nan 0.000 0.288 104 S C -0.199 174.420 174.600 0.032 0.000 1.137 104 S CA -1.670 56.566 58.200 0.061 0.000 0.992 104 S CB 1.901 65.187 63.200 0.144 0.000 1.026 104 S HN -0.510 7.749 8.310 0.015 0.060 0.486 105 E N 8.411 128.622 120.200 0.019 0.000 2.158 105 E HA -0.150 nan 4.350 nan 0.000 0.191 105 E C 1.068 177.673 176.600 0.009 0.000 0.982 105 E CA 2.155 58.561 56.400 0.010 0.000 0.823 105 E CB 0.015 29.717 29.700 0.004 0.000 0.766 105 E HN 0.619 8.990 8.360 0.018 0.000 0.468 106 L N -1.724 119.501 121.223 0.005 0.000 1.970 106 L HA -0.229 nan 4.340 nan 0.000 0.212 106 L C 2.297 179.174 176.870 0.011 0.000 1.071 106 L CA 3.189 58.027 54.840 -0.004 0.000 0.751 106 L CB -0.380 41.660 42.059 -0.031 0.000 0.889 106 L HN -0.172 8.045 8.230 0.004 0.015 0.432 107 V N -6.575 113.355 119.914 0.026 0.000 2.626 107 V HA -0.208 nan 4.120 nan 0.000 0.252 107 V C 2.399 178.508 176.094 0.025 0.000 1.067 107 V CA 3.027 65.348 62.300 0.034 0.000 1.081 107 V CB -0.743 31.114 31.823 0.057 0.000 0.686 107 V HN -0.597 7.616 8.190 0.038 0.000 0.468 108 S N 2.151 117.862 115.700 0.019 0.000 2.428 108 S HA -0.120 nan 4.470 nan 0.000 0.230 108 S C 1.388 175.996 174.600 0.013 0.000 1.014 108 S CA 2.816 61.023 58.200 0.011 0.000 0.957 108 S CB -0.104 63.100 63.200 0.006 0.000 0.784 108 S HN -0.345 7.873 8.310 0.021 0.104 0.499 109 R N -0.599 119.910 120.500 0.015 0.000 2.357 109 R HA -0.010 nan 4.340 nan 0.000 0.202 109 R C 0.107 176.422 176.300 0.024 0.000 1.047 109 R CA -0.619 55.490 56.100 0.015 0.000 1.034 109 R CB -0.046 30.261 30.300 0.012 0.000 0.875 109 R HN -0.260 7.790 8.270 0.015 0.229 0.473 110 G N -0.396 108.424 108.800 0.033 0.000 2.740 110 G HA2 -0.371 nan 3.960 nan 0.000 0.250 110 G HA3 -0.371 nan 3.960 nan 0.000 0.250 110 G C -2.208 172.735 174.900 0.072 0.000 1.358 110 G CA -0.477 44.654 45.100 0.052 0.000 0.897 110 G HN -0.477 7.611 8.290 0.029 0.219 0.567 111 P HA 0.196 nan 4.420 nan 0.000 0.344 111 P C -1.193 176.130 177.300 0.038 0.000 1.321 111 P CA -0.536 62.624 63.100 0.100 0.000 0.773 111 P CB 0.941 32.732 31.700 0.151 0.000 1.723 112 V N 0.184 120.100 119.914 0.003 0.000 2.275 112 V HA 0.240 nan 4.120 nan 0.000 0.272 112 V C 0.084 176.166 176.094 -0.020 0.000 1.028 112 V CA -1.228 61.068 62.300 -0.007 0.000 0.810 112 V CB -1.085 30.730 31.823 -0.012 0.000 1.043 112 V HN 0.278 8.454 8.190 -0.023 0.000 0.453 113 S N 8.219 123.914 115.700 -0.009 0.000 2.559 113 S HA 0.021 nan 4.470 nan 0.000 0.282 113 S C -0.237 174.355 174.600 -0.013 0.000 1.336 113 S CA 0.066 58.259 58.200 -0.011 0.000 1.037 113 S CB -0.083 63.115 63.200 -0.003 0.000 0.853 113 S HN 0.381 8.691 8.310 -0.000 0.000 0.523 114 P HA -0.105 nan 4.420 nan 0.000 0.234 114 P C -1.085 176.194 177.300 -0.035 0.000 1.167 114 P CA 0.202 63.293 63.100 -0.016 0.000 0.763 114 P CB 0.256 31.951 31.700 -0.009 0.000 0.835 115 L N -0.217 120.970 121.223 -0.060 0.000 2.678 115 L HA -0.309 nan 4.340 nan 0.000 0.285 115 L C -0.475 176.360 176.870 -0.060 0.000 1.233 115 L CA 0.400 55.161 54.840 -0.131 0.000 0.920 115 L CB -0.108 41.810 42.059 -0.234 0.000 1.176 115 L HN -0.766 7.367 8.230 -0.051 0.067 0.495 116 Q N 3.573 123.345 119.800 -0.046 0.000 2.281 116 Q HA 0.021 nan 4.340 nan 0.000 0.267 116 Q C -2.033 174.054 176.000 0.146 0.000 1.053 116 Q CA -2.056 53.764 55.803 0.029 0.000 0.905 116 Q CB -0.338 28.400 28.738 -0.000 0.000 1.195 116 Q HN 0.148 8.349 8.270 -0.115 0.000 0.398 117 P HA -0.218 nan 4.420 nan 0.000 0.262 117 P C -1.547 175.791 177.300 0.063 0.000 1.199 117 P CA 0.003 63.176 63.100 0.121 0.000 0.763 117 P CB 0.420 32.154 31.700 0.057 0.000 0.790 118 D N 5.272 125.678 120.400 0.010 0.000 2.402 118 D HA 0.200 nan 4.640 nan 0.000 0.252 118 D C 0.076 176.271 176.300 -0.174 0.000 1.294 118 D CA -1.780 52.140 54.000 -0.133 0.000 0.948 118 D CB 2.051 42.693 40.800 -0.264 0.000 1.202 118 D HN -0.046 8.581 8.370 0.065 -0.218 0.561 119 K N 5.035 125.372 120.400 -0.105 0.000 2.015 119 K HA -0.411 nan 4.320 nan 0.000 0.216 119 K C 1.683 178.223 176.600 -0.100 0.000 1.052 119 K CA 3.669 59.905 56.287 -0.085 0.000 0.937 119 K CB -0.136 32.316 32.500 -0.081 0.000 0.719 119 K HN 0.408 8.608 8.250 -0.083 0.000 0.446 120 V N -2.082 117.749 119.914 -0.138 0.000 2.392 120 V HA -0.252 nan 4.120 nan 0.000 0.249 120 V C 2.144 178.149 176.094 -0.148 0.000 1.059 120 V CA 3.762 65.973 62.300 -0.149 0.000 1.051 120 V CB -0.713 31.010 31.823 -0.167 0.000 0.658 120 V HN 0.172 8.278 8.190 -0.140 0.000 0.455 121 V N -0.795 118.986 119.914 -0.222 0.000 2.453 121 V HA -0.426 nan 4.120 nan 0.000 0.247 121 V C 2.017 177.933 176.094 -0.297 0.000 1.048 121 V CA 4.065 66.190 62.300 -0.293 0.000 1.049 121 V CB -0.555 30.985 31.823 -0.471 0.000 0.672 121 V HN -0.645 7.596 8.190 -0.236 -0.193 0.457 122 E N 0.302 120.340 120.200 -0.270 0.000 2.106 122 E HA -0.346 nan 4.350 nan 0.000 0.192 122 E C 2.296 178.853 176.600 -0.071 0.000 0.984 122 E CA 2.973 59.294 56.400 -0.131 0.000 0.806 122 E CB -0.107 29.557 29.700 -0.061 0.000 0.750 122 E HN 0.249 8.264 8.360 -0.280 0.176 0.458 123 F N 1.476 121.310 119.950 -0.194 0.000 2.113 123 F HA -0.307 nan 4.527 nan 0.000 0.297 123 F C 0.987 176.650 175.800 -0.230 0.000 1.103 123 F CA 3.936 61.825 58.000 -0.185 0.000 1.248 123 F CB 0.445 39.336 39.000 -0.182 0.000 0.999 123 F HN 0.190 8.524 8.300 0.057 0.000 0.475 124 L N -1.939 119.224 121.223 -0.100 0.000 2.079 124 L HA -0.573 nan 4.340 nan 0.000 0.210 124 L C 2.213 178.766 176.870 -0.528 0.000 1.081 124 L CA 3.333 57.973 54.840 -0.334 0.000 0.752 124 L CB -0.599 41.065 42.059 -0.660 0.000 0.896 124 L HN -0.204 8.010 8.230 -0.027 0.000 0.433 125 S N -0.828 114.645 115.700 -0.378 0.000 2.368 125 S HA -0.252 nan 4.470 nan 0.000 0.224 125 S C 2.231 176.786 174.600 -0.074 0.000 1.029 125 S CA 3.619 61.797 58.200 -0.037 0.000 0.988 125 S CB -0.435 62.831 63.200 0.109 0.000 0.838 125 S HN 0.003 8.109 8.310 -0.320 0.012 0.462 126 G N 0.379 109.055 108.800 -0.206 0.000 2.433 126 G HA2 -0.130 nan 3.960 nan 0.000 0.216 126 G HA3 -0.130 nan 3.960 nan 0.000 0.216 126 G C 0.713 175.382 174.900 -0.385 0.000 1.186 126 G CA 1.382 46.322 45.100 -0.266 0.000 0.779 126 G HN -0.376 7.706 8.290 -0.229 0.070 0.543 127 S N 3.128 118.440 115.700 -0.646 0.000 2.335 127 S HA -0.201 nan 4.470 nan 0.000 0.217 127 S C 1.331 175.448 174.600 -0.804 0.000 1.032 127 S CA 2.691 60.356 58.200 -0.891 0.000 0.985 127 S CB 0.784 63.122 63.200 -1.437 0.000 0.896 127 S HN -0.066 7.803 8.310 -0.735 0.000 0.445 128 Y N -0.423 119.849 120.300 -0.045 0.000 2.921 128 Y HA 0.128 nan 4.550 nan 0.000 0.346 128 Y C -1.814 174.204 175.900 0.195 0.000 1.182 128 Y CA -2.292 55.860 58.100 0.087 0.000 1.319 128 Y CB -1.819 36.727 38.460 0.144 0.000 1.403 128 Y HN -0.018 8.016 8.280 -0.410 0.000 0.554 129 A N 1.507 124.428 122.820 0.168 0.000 2.259 129 A HA 0.157 nan 4.320 nan 0.000 0.208 129 A C -0.526 177.157 177.584 0.165 0.000 1.201 129 A CA 0.164 52.311 52.037 0.183 0.000 0.824 129 A CB -0.164 18.887 19.000 0.085 0.000 0.838 129 A HN 0.098 8.237 8.150 0.053 0.042 0.485 130 G N -3.327 105.574 108.800 0.168 0.000 2.680 130 G HA2 0.836 nan 3.960 nan 0.000 0.290 130 G HA3 0.836 nan 3.960 nan 0.000 0.290 130 G C -3.085 171.874 174.900 0.097 0.000 1.355 130 G CA -0.662 44.511 45.100 0.121 0.000 0.903 130 G HN -0.217 8.118 8.290 0.210 0.081 0.474 131 L N -0.681 120.576 121.223 0.058 0.000 2.365 131 L HA 0.655 nan 4.340 nan 0.000 0.273 131 L C -2.356 174.533 176.870 0.032 0.000 1.000 131 L CA -0.840 54.008 54.840 0.014 0.000 0.819 131 L CB 3.887 45.919 42.059 -0.045 0.000 1.284 131 L HN -0.106 8.164 8.230 0.066 0.000 0.418 132 S N 0.960 116.672 115.700 0.020 0.000 2.733 132 S HA 0.305 nan 4.470 nan 0.000 0.294 132 S C -1.883 172.767 174.600 0.083 0.000 1.149 132 S CA -1.581 56.668 58.200 0.082 0.000 1.034 132 S CB 1.996 65.300 63.200 0.175 0.000 1.015 132 S HN 0.478 8.777 8.310 -0.018 0.000 0.486 133 L N 7.220 128.485 121.223 0.070 0.000 2.276 133 L HA 0.812 nan 4.340 nan 0.000 0.286 133 L C -1.592 175.292 176.870 0.023 0.000 1.061 133 L CA -0.815 54.041 54.840 0.027 0.000 0.807 133 L CB 0.795 42.870 42.059 0.027 0.000 1.177 133 L HN 0.457 8.732 8.230 0.075 0.000 0.429 155 F N -2.228 117.618 119.950 -0.173 0.000 2.779 155 F HA 0.283 nan 4.527 nan 0.000 0.316 155 F C 0.572 176.278 175.800 -0.157 0.000 1.164 155 F CA -2.451 55.404 58.000 -0.242 0.000 0.924 155 F CB 3.414 42.224 39.000 -0.317 0.000 1.348 155 F HN 0.287 8.627 8.300 0.067 0.000 0.467 156 K N -0.488 119.902 120.400 -0.016 0.000 2.728 156 K HA -0.320 nan 4.320 nan 0.000 0.202 156 K C -1.052 175.604 176.600 0.093 0.000 0.892 156 K CA 2.143 58.416 56.287 -0.024 0.000 0.885 156 K CB -0.123 32.334 32.500 -0.072 0.000 1.360 156 K HN 0.343 8.493 8.250 -0.167 0.000 0.539 157 H N -10.691 108.408 119.070 0.049 0.000 2.904 157 H HA 0.257 nan 4.556 nan 0.000 0.290 157 H C -2.386 172.971 175.328 0.048 0.000 1.437 157 H CA -1.405 54.667 56.048 0.041 0.000 1.147 157 H CB 2.075 31.856 29.762 0.031 0.000 1.824 157 H HN -0.893 7.225 8.280 -0.234 0.022 0.505 158 V N -1.481 118.544 119.914 0.184 0.000 2.495 158 V HA 0.568 nan 4.120 nan 0.000 0.298 158 V C -1.942 174.229 176.094 0.128 0.000 1.031 158 V CA -1.538 60.812 62.300 0.084 0.000 0.871 158 V CB 2.412 34.234 31.823 -0.000 0.000 0.988 158 V HN -0.023 8.300 8.190 0.221 0.000 0.432 159 A N 6.272 129.106 122.820 0.022 0.000 2.330 159 A HA 1.020 nan 4.320 nan 0.000 0.327 159 A C -1.794 175.706 177.584 -0.140 0.000 1.155 159 A CA -2.502 49.439 52.037 -0.159 0.000 0.803 159 A CB 2.402 21.009 19.000 -0.656 0.000 1.208 159 A HN 1.143 9.166 8.150 -0.004 0.124 0.477 160 L N 2.346 123.492 121.223 -0.129 0.000 2.305 160 L HA 0.579 nan 4.340 nan 0.000 0.281 160 L C -0.949 175.946 176.870 0.042 0.000 1.085 160 L CA -0.400 54.427 54.840 -0.022 0.000 0.813 160 L CB 0.077 42.100 42.059 -0.060 0.000 1.157 160 L HN 0.462 8.584 8.230 -0.180 0.000 0.436 161 C N 0.423 119.830 119.300 0.179 0.000 3.340 161 C HA 0.476 nan 4.460 nan 0.000 0.333 161 C C 0.146 175.283 174.990 0.245 0.000 1.464 161 C CA -1.718 57.447 59.018 0.245 0.000 1.337 161 C CB 2.289 30.102 27.740 0.122 0.000 1.740 161 C HN 0.749 9.085 8.230 0.177 0.000 0.450 162 S N 0.071 115.869 115.700 0.164 0.000 2.383 162 S HA -0.230 nan 4.470 nan 0.000 0.227 162 S C -0.398 174.242 174.600 0.067 0.000 1.026 162 S CA 2.724 60.960 58.200 0.060 0.000 0.981 162 S CB -0.116 63.087 63.200 0.005 0.000 0.818 162 S HN 0.304 8.713 8.310 0.165 0.000 0.472 163 V N -6.750 113.216 119.914 0.087 0.000 3.000 163 V HA 0.259 nan 4.120 nan 0.000 0.300 163 V C -1.009 175.144 176.094 0.099 0.000 1.251 163 V CA -1.352 60.999 62.300 0.086 0.000 0.972 163 V CB 2.509 34.374 31.823 0.070 0.000 1.065 163 V HN -0.833 7.417 8.190 0.099 0.000 0.431 164 G N 1.318 110.178 108.800 0.100 0.000 2.476 164 G HA2 0.381 nan 3.960 nan 0.000 0.269 164 G HA3 0.381 nan 3.960 nan 0.000 0.269 164 G C 0.415 175.376 174.900 0.102 0.000 1.195 164 G CA -1.156 44.007 45.100 0.105 0.000 0.843 164 G HN 0.233 8.582 8.290 0.099 0.000 0.545 165 R N 0.906 121.469 120.500 0.105 0.000 2.115 165 R HA -0.207 nan 4.340 nan 0.000 0.226 165 R C 0.399 176.750 176.300 0.086 0.000 1.100 165 R CA 1.704 57.858 56.100 0.090 0.000 0.980 165 R CB 0.244 30.597 30.300 0.088 0.000 0.875 165 R HN 0.308 8.650 8.270 0.120 0.000 0.445 166 R N -1.360 119.195 120.500 0.091 0.000 2.441 166 R HA -0.014 nan 4.340 nan 0.000 0.284 166 R C -0.939 175.422 176.300 0.101 0.000 1.070 166 R CA -0.384 55.769 56.100 0.088 0.000 1.047 166 R CB 0.513 30.862 30.300 0.082 0.000 1.016 166 R HN -0.118 8.195 8.270 0.095 0.015 0.477 167 R N 1.224 121.795 120.500 0.119 0.000 2.531 167 R HA -0.139 nan 4.340 nan 0.000 0.273 167 R C 0.458 176.816 176.300 0.098 0.000 1.070 167 R CA 0.118 56.318 56.100 0.167 0.000 1.112 167 R CB 0.275 30.764 30.300 0.316 0.000 1.049 167 R HN 0.419 8.756 8.270 0.112 0.000 0.508 168 G N -1.046 107.791 108.800 0.062 0.000 2.175 168 G HA2 -0.208 nan 3.960 nan 0.000 0.244 168 G HA3 -0.208 nan 3.960 nan 0.000 0.244 168 G C 0.764 175.717 174.900 0.088 0.000 0.982 168 G CA 0.518 45.614 45.100 -0.007 0.000 0.641 168 G HN 0.242 8.953 8.290 0.094 -0.365 0.527 169 T N -1.151 113.465 114.554 0.103 0.000 3.434 169 T HA 0.022 nan 4.350 nan 0.000 0.249 169 T C -0.120 174.648 174.700 0.113 0.000 1.050 169 T CA -1.447 60.719 62.100 0.109 0.000 0.952 169 T CB -1.019 67.901 68.868 0.086 0.000 1.046 169 T HN -0.216 8.011 8.240 0.097 0.071 0.590 170 L N 0.884 122.195 121.223 0.147 0.000 2.485 170 L HA -0.139 nan 4.340 nan 0.000 0.275 170 L C -1.391 175.572 176.870 0.155 0.000 1.207 170 L CA 0.294 55.222 54.840 0.146 0.000 0.855 170 L CB 0.878 43.024 42.059 0.145 0.000 1.114 170 L HN -0.882 7.354 8.230 0.160 0.089 0.485 171 A N 5.503 128.390 122.820 0.112 0.000 2.304 171 A HA 0.348 nan 4.320 nan 0.000 0.323 171 A C -1.249 176.352 177.584 0.028 0.000 1.195 171 A CA -1.139 50.903 52.037 0.008 0.000 0.826 171 A CB 1.739 20.694 19.000 -0.075 0.000 1.184 171 A HN -0.133 8.004 8.150 0.131 0.091 0.496 172 V N 4.231 124.155 119.914 0.017 0.000 2.417 172 V HA 0.376 nan 4.120 nan 0.000 0.291 172 V C -1.409 174.682 176.094 -0.005 0.000 1.024 172 V CA -0.718 61.639 62.300 0.094 0.000 0.861 172 V CB 1.537 33.417 31.823 0.095 0.000 0.985 172 V HN 0.363 8.583 8.190 0.050 0.000 0.436 173 Y N 5.169 125.617 120.300 0.246 0.000 2.420 173 Y HA 0.704 nan 4.550 nan 0.000 0.334 173 Y C -0.331 175.783 175.900 0.356 0.000 1.094 173 Y CA -1.861 56.377 58.100 0.229 0.000 1.126 173 Y CB 2.829 41.366 38.460 0.129 0.000 1.217 173 Y HN 0.465 9.045 8.280 0.500 0.000 0.462 174 G N -1.081 107.995 108.800 0.460 0.000 2.623 174 G HA2 0.157 nan 3.960 nan 0.000 0.290 174 G HA3 0.157 nan 3.960 nan 0.000 0.290 174 G C -1.723 173.357 174.900 0.300 0.000 1.437 174 G CA -0.051 45.305 45.100 0.427 0.000 0.798 174 G HN 0.409 8.937 8.290 0.396 0.000 0.488 175 R N -1.849 118.736 120.500 0.141 0.000 2.276 175 R HA 0.081 nan 4.340 nan 0.000 0.196 175 R C -1.257 175.194 176.300 0.250 0.000 0.961 175 R CA 0.840 57.047 56.100 0.178 0.000 1.024 175 R CB 0.379 30.701 30.300 0.037 0.000 0.940 175 R HN 0.307 8.564 8.270 -0.021 0.000 0.480 176 D N -2.967 117.507 120.400 0.124 0.000 2.593 176 D HA 0.388 nan 4.640 nan 0.000 0.251 176 D C -1.182 174.974 176.300 -0.240 0.000 1.140 176 D CA -3.542 50.407 54.000 -0.085 0.000 0.855 176 D CB 1.826 42.640 40.800 0.023 0.000 1.267 176 D HN -0.770 7.646 8.370 0.157 0.049 0.532 177 P HA -0.191 nan 4.420 nan 0.000 0.221 177 P C 0.961 177.827 177.300 -0.724 0.000 1.145 177 P CA 2.127 64.604 63.100 -1.038 0.000 0.795 177 P CB 0.408 30.992 31.700 -1.860 0.000 0.775 178 E N -1.517 118.529 120.200 -0.257 0.000 2.028 178 E HA -0.207 nan 4.350 nan 0.000 0.190 178 E C 1.509 178.169 176.600 0.100 0.000 0.984 178 E CA 2.794 59.246 56.400 0.087 0.000 0.800 178 E CB -0.444 29.383 29.700 0.211 0.000 0.758 178 E HN -0.404 8.055 8.360 -0.215 -0.228 0.448 179 W N -0.430 120.848 121.300 -0.037 0.000 2.318 179 W HA -0.384 nan 4.660 nan 0.000 0.313 179 W C 1.928 178.466 176.519 0.032 0.000 1.221 179 W CA 2.810 60.159 57.345 0.007 0.000 1.266 179 W CB -0.068 29.403 29.460 0.018 0.000 1.150 179 W HN -0.616 7.946 8.180 0.264 -0.223 0.496 180 V N -0.963 118.963 119.914 0.019 0.000 2.231 180 V HA -0.593 nan 4.120 nan 0.000 0.248 180 V C 2.270 178.414 176.094 0.083 0.000 1.054 180 V CA 4.697 66.993 62.300 -0.007 0.000 1.015 180 V CB -0.986 30.929 31.823 0.154 0.000 0.638 180 V HN -0.195 8.154 8.190 0.264 0.000 0.444 181 T N -3.995 110.613 114.554 0.090 0.000 2.897 181 T HA -0.361 nan 4.350 nan 0.000 0.271 181 T C 1.917 176.683 174.700 0.109 0.000 1.084 181 T CA 3.512 65.703 62.100 0.152 0.000 1.123 181 T CB -0.616 68.302 68.868 0.083 0.000 0.865 181 T HN -0.273 7.940 8.240 -0.046 0.000 0.496 182 Q N -0.838 118.947 119.800 -0.025 0.000 2.432 182 Q HA -0.104 nan 4.340 nan 0.000 0.205 182 Q C 1.554 177.423 176.000 -0.219 0.000 0.945 182 Q CA 1.663 57.402 55.803 -0.107 0.000 0.924 182 Q CB -0.150 28.505 28.738 -0.137 0.000 1.016 182 Q HN -0.666 7.393 8.270 -0.078 0.164 0.503 183 R N -2.272 118.028 120.500 -0.333 0.000 2.189 183 R HA -0.089 nan 4.340 nan 0.000 0.218 183 R C -0.288 175.751 176.300 -0.436 0.000 1.074 183 R CA 0.163 55.952 56.100 -0.518 0.000 0.991 183 R CB 0.409 30.256 30.300 -0.755 0.000 0.883 183 R HN -0.323 7.633 8.270 -0.263 0.156 0.457 184 F N -0.644 119.265 119.950 -0.068 0.000 2.375 184 F HA 0.359 nan 4.527 nan 0.000 0.362 184 F C -1.113 174.671 175.800 -0.027 0.000 1.129 184 F CA -3.143 54.866 58.000 0.016 0.000 1.154 184 F CB -0.551 38.524 39.000 0.124 0.000 1.205 184 F HN -0.802 7.606 8.300 0.240 0.036 0.513 185 P HA -0.145 nan 4.420 nan 0.000 0.222 185 P C -0.280 177.057 177.300 0.061 0.000 1.147 185 P CA 1.561 64.687 63.100 0.043 0.000 0.790 185 P CB 0.028 31.731 31.700 0.005 0.000 0.780 186 D N -3.819 116.653 120.400 0.121 0.000 2.363 186 D HA -0.058 nan 4.640 nan 0.000 0.220 186 D C -0.218 176.129 176.300 0.078 0.000 0.994 186 D CA 1.152 55.215 54.000 0.104 0.000 0.890 186 D CB 0.140 41.028 40.800 0.148 0.000 0.906 186 D HN 0.380 8.818 8.370 0.199 0.052 0.530 187 L N 0.327 121.572 121.223 0.036 0.000 2.305 187 L HA 0.208 nan 4.340 nan 0.000 0.281 187 L C -0.139 176.708 176.870 -0.037 0.000 1.085 187 L CA -0.755 54.048 54.840 -0.061 0.000 0.813 187 L CB 0.306 42.241 42.059 -0.205 0.000 1.157 187 L HN -0.652 7.559 8.230 0.063 0.057 0.436 188 T N 0.846 115.377 114.554 -0.037 0.000 2.902 188 T HA 0.266 nan 4.350 nan 0.000 0.280 188 T C 0.956 175.635 174.700 -0.035 0.000 0.992 188 T CA -1.960 60.125 62.100 -0.025 0.000 1.015 188 T CB 2.261 71.119 68.868 -0.016 0.000 1.044 188 T HN 0.096 8.618 8.240 -0.044 -0.309 0.520 189 A N 1.475 124.280 122.820 -0.025 0.000 2.024 189 A HA -0.205 nan 4.320 nan 0.000 0.220 189 A C 1.824 179.385 177.584 -0.040 0.000 1.164 189 A CA 3.033 55.054 52.037 -0.026 0.000 0.643 189 A CB -0.611 18.378 19.000 -0.019 0.000 0.806 189 A HN 0.604 8.742 8.150 -0.019 0.000 0.451 190 A N -2.366 120.432 122.820 -0.037 0.000 1.929 190 A HA -0.231 nan 4.320 nan 0.000 0.216 190 A C 2.143 179.695 177.584 -0.054 0.000 1.176 190 A CA 2.827 54.839 52.037 -0.042 0.000 0.628 190 A CB -0.665 18.317 19.000 -0.029 0.000 0.816 190 A HN -0.395 7.704 8.150 -0.030 0.033 0.444 191 D N -0.686 119.680 120.400 -0.056 0.000 2.103 191 D HA -0.208 nan 4.640 nan 0.000 0.199 191 D C 2.215 178.460 176.300 -0.091 0.000 0.978 191 D CA 3.487 57.441 54.000 -0.077 0.000 0.829 191 D CB -0.129 40.609 40.800 -0.104 0.000 0.981 191 D HN -0.480 7.755 8.370 -0.049 0.105 0.464 192 R N -0.998 119.455 120.500 -0.079 0.000 2.193 192 R HA -0.297 nan 4.340 nan 0.000 0.229 192 R C 2.246 178.476 176.300 -0.117 0.000 1.110 192 R CA 2.944 59.021 56.100 -0.038 0.000 0.988 192 R CB 0.003 30.304 30.300 0.002 0.000 0.871 192 R HN 0.371 8.488 8.270 -0.071 0.111 0.458 193 D N -1.593 118.732 120.400 -0.126 0.000 2.162 193 D HA -0.108 nan 4.640 nan 0.000 0.205 193 D C 1.900 178.076 176.300 -0.207 0.000 0.964 193 D CA 3.152 57.050 54.000 -0.170 0.000 0.847 193 D CB 0.157 40.892 40.800 -0.109 0.000 0.988 193 D HN -0.291 7.786 8.370 -0.091 0.238 0.480 194 G N -0.183 108.533 108.800 -0.139 0.000 2.422 194 G HA2 -0.243 nan 3.960 nan 0.000 0.218 194 G HA3 -0.243 nan 3.960 nan 0.000 0.218 194 G C 1.736 176.560 174.900 -0.126 0.000 1.146 194 G CA 1.955 46.989 45.100 -0.111 0.000 0.769 194 G HN -0.338 7.809 8.290 -0.107 0.079 0.547 195 L N 0.493 121.646 121.223 -0.118 0.000 2.072 195 L HA -0.262 nan 4.340 nan 0.000 0.205 195 L C 1.546 178.132 176.870 -0.472 0.000 1.079 195 L CA 2.410 57.244 54.840 -0.010 0.000 0.752 195 L CB -0.226 42.026 42.059 0.321 0.000 0.906 195 L HN -0.073 8.095 8.230 -0.104 0.000 0.436 196 R N -0.336 119.503 120.500 -1.102 0.000 2.159 196 R HA -0.368 nan 4.340 nan 0.000 0.237 196 R C 1.498 177.196 176.300 -1.003 0.000 1.131 196 R CA 2.973 57.945 56.100 -1.880 0.000 0.982 196 R CB -0.238 29.375 30.300 -1.144 0.000 0.868 196 R HN -0.323 7.452 8.270 -0.717 0.065 0.453 197 A N -1.917 120.595 122.820 -0.513 0.000 1.930 197 A HA -0.091 nan 4.320 nan 0.000 0.215 197 A C 1.354 178.831 177.584 -0.179 0.000 1.176 197 A CA 1.837 53.709 52.037 -0.276 0.000 0.632 197 A CB -0.236 18.663 19.000 -0.169 0.000 0.819 197 A HN -0.266 7.582 8.150 -0.447 0.033 0.445 198 Q N -1.723 118.000 119.800 -0.129 0.000 2.049 198 Q HA -0.163 nan 4.340 nan 0.000 0.198 198 Q C 1.053 177.135 176.000 0.136 0.000 0.971 198 Q CA 1.046 56.865 55.803 0.026 0.000 0.833 198 Q CB 0.448 29.241 28.738 0.092 0.000 0.896 198 Q HN -0.150 7.908 8.270 -0.183 0.103 0.434 212 D N 2.821 123.247 120.400 0.042 0.000 2.472 212 D HA 0.070 nan 4.640 nan 0.000 0.248 212 D C -0.804 175.539 176.300 0.073 0.000 1.174 212 D CA -1.434 52.604 54.000 0.064 0.000 0.883 212 D CB 2.031 42.878 40.800 0.079 0.000 1.149 212 D HN -0.113 8.280 8.370 0.039 0.000 0.488 213 P HA 0.015 nan 4.420 nan 0.000 0.255 213 P C -1.162 176.205 177.300 0.111 0.000 1.248 213 P CA -0.194 62.947 63.100 0.069 0.000 0.807 213 P CB 0.452 32.179 31.700 0.046 0.000 1.150 214 F N 3.209 123.144 119.950 -0.025 0.000 2.462 214 F HA -0.124 nan 4.527 nan 0.000 0.360 214 F C -0.710 175.088 175.800 -0.003 0.000 1.134 214 F CA -0.020 57.966 58.000 -0.024 0.000 1.148 214 F CB 0.407 39.416 39.000 0.015 0.000 1.147 214 F HN -0.344 8.368 8.300 0.257 -0.258 0.550 215 R N 5.711 126.030 120.500 -0.301 0.000 2.586 215 R HA 0.194 nan 4.340 nan 0.000 0.306 215 R C -1.716 174.326 176.300 -0.430 0.000 1.079 215 R CA -1.916 54.020 56.100 -0.273 0.000 1.083 215 R CB -0.619 29.589 30.300 -0.153 0.000 1.306 215 R HN 0.177 8.277 8.270 -0.283 0.000 0.567 216 S N -2.954 112.207 115.700 -0.899 0.000 2.855 216 S HA 0.051 nan 4.470 nan 0.000 0.308 216 S C -1.823 172.497 174.600 -0.467 0.000 1.077 216 S CA -1.164 56.627 58.200 -0.682 0.000 0.896 216 S CB 1.281 64.050 63.200 -0.719 0.000 1.339 216 S HN -0.554 6.750 8.310 -1.552 0.075 0.602 217 D N -2.422 117.889 120.400 -0.147 0.000 2.768 217 D HA 0.122 nan 4.640 nan 0.000 0.327 217 D C -0.213 176.142 176.300 0.091 0.000 1.302 217 D CA -0.848 53.192 54.000 0.066 0.000 0.897 217 D CB 1.367 42.207 40.800 0.066 0.000 1.420 217 D HN -0.650 7.652 8.370 -0.113 0.000 0.494 218 S N -1.625 114.029 115.700 -0.076 0.000 2.419 218 S HA -0.334 nan 4.470 nan 0.000 0.233 218 S C 1.567 176.050 174.600 -0.195 0.000 1.016 218 S CA 2.575 60.675 58.200 -0.166 0.000 0.974 218 S CB -0.076 62.929 63.200 -0.326 0.000 0.786 218 S HN 0.329 8.558 8.310 -0.136 0.000 0.492 219 Y N 1.915 122.260 120.300 0.074 0.000 2.200 219 Y HA -0.212 nan 4.550 nan 0.000 0.290 219 Y C 2.334 178.278 175.900 0.074 0.000 1.137 219 Y CA 2.117 60.254 58.100 0.061 0.000 1.163 219 Y CB -0.683 37.799 38.460 0.036 0.000 0.988 219 Y HN -0.276 7.775 8.280 -0.463 -0.049 0.518 220 G N -1.533 107.383 108.800 0.194 0.000 2.432 220 G HA2 -0.305 nan 3.960 nan 0.000 0.219 220 G HA3 -0.305 nan 3.960 nan 0.000 0.219 220 G C 1.321 176.323 174.900 0.170 0.000 1.135 220 G CA 1.817 47.005 45.100 0.148 0.000 0.767 220 G HN -0.058 8.629 8.290 0.177 -0.291 0.550 221 L N 0.712 122.056 121.223 0.202 0.000 2.131 221 L HA -0.214 nan 4.340 nan 0.000 0.206 221 L C 1.612 178.609 176.870 0.211 0.000 1.087 221 L CA 2.061 57.060 54.840 0.264 0.000 0.767 221 L CB -0.130 42.127 42.059 0.330 0.000 0.917 221 L HN -0.571 7.657 8.230 0.179 0.110 0.441 222 L N -0.355 120.963 121.223 0.158 0.000 2.093 222 L HA -0.246 nan 4.340 nan 0.000 0.208 222 L C 1.961 178.911 176.870 0.134 0.000 1.085 222 L CA 2.714 57.635 54.840 0.135 0.000 0.755 222 L CB -0.522 41.607 42.059 0.116 0.000 0.904 222 L HN 0.003 8.315 8.230 0.137 0.000 0.435 223 G N -4.187 104.698 108.800 0.141 0.000 2.443 223 G HA2 -0.367 nan 3.960 nan 0.000 0.219 223 G HA3 -0.367 nan 3.960 nan 0.000 0.219 223 G C 1.052 176.024 174.900 0.121 0.000 1.131 223 G CA 1.938 47.111 45.100 0.121 0.000 0.775 223 G HN 0.179 8.562 8.290 0.155 0.000 0.547 224 N N 0.998 119.783 118.700 0.142 0.000 2.171 224 N HA -0.179 nan 4.740 nan 0.000 0.184 224 N C 1.940 177.532 175.510 0.136 0.000 1.021 224 N CA 2.926 56.068 53.050 0.153 0.000 0.854 224 N CB 0.356 38.966 38.487 0.205 0.000 0.994 224 N HN -0.715 7.628 8.380 0.156 0.130 0.426 225 S N 0.897 116.670 115.700 0.122 0.000 2.383 225 S HA -0.331 nan 4.470 nan 0.000 0.229 225 S C 2.142 176.788 174.600 0.077 0.000 1.030 225 S CA 3.305 61.548 58.200 0.071 0.000 1.002 225 S CB 0.020 63.255 63.200 0.057 0.000 0.829 225 S HN -0.300 8.001 8.310 0.139 0.092 0.467 226 V N 1.833 121.813 119.914 0.111 0.000 2.427 226 V HA -0.356 nan 4.120 nan 0.000 0.248 226 V C 1.656 177.877 176.094 0.213 0.000 1.051 226 V CA 4.052 66.445 62.300 0.154 0.000 1.048 226 V CB -0.756 31.154 31.823 0.145 0.000 0.666 226 V HN -0.526 7.718 8.190 0.111 0.013 0.456 227 D N -1.143 119.355 120.400 0.164 0.000 2.144 227 D HA -0.231 nan 4.640 nan 0.000 0.199 227 D C 2.324 178.727 176.300 0.172 0.000 0.984 227 D CA 3.152 57.256 54.000 0.174 0.000 0.834 227 D CB -0.824 40.052 40.800 0.128 0.000 0.955 227 D HN -0.644 7.721 8.370 0.135 0.086 0.465 228 A N -0.398 122.489 122.820 0.111 0.000 1.972 228 A HA -0.165 nan 4.320 nan 0.000 0.219 228 A C 2.089 179.674 177.584 0.001 0.000 1.169 228 A CA 2.758 54.828 52.037 0.055 0.000 0.635 228 A CB -0.619 18.390 19.000 0.016 0.000 0.810 228 A HN -0.485 7.620 8.150 0.105 0.107 0.446 229 L N -3.961 117.247 121.223 -0.024 0.000 2.265 229 L HA -0.324 nan 4.340 nan 0.000 0.215 229 L C 1.079 177.661 176.870 -0.480 0.000 1.117 229 L CA 1.989 56.687 54.840 -0.236 0.000 0.782 229 L CB 0.007 41.903 42.059 -0.271 0.000 0.914 229 L HN -0.675 7.458 8.230 0.052 0.129 0.441 230 Y N -5.345 114.964 120.300 0.015 0.000 2.607 230 Y HA -0.062 nan 4.550 nan 0.000 0.266 230 Y C -0.392 175.520 175.900 0.020 0.000 1.178 230 Y CA -0.660 57.450 58.100 0.017 0.000 1.226 230 Y CB 0.096 38.567 38.460 0.019 0.000 1.144 230 Y HN -0.779 7.433 8.280 0.162 0.166 0.528 231 I N 2.545 123.150 120.570 0.058 0.000 2.379 231 I HA -0.155 nan 4.170 nan 0.000 0.290 231 I C -0.273 175.859 176.117 0.024 0.000 1.063 231 I CA -0.054 61.280 61.300 0.056 0.000 1.351 231 I CB 0.334 38.363 38.000 0.047 0.000 1.410 231 I HN -0.536 7.511 8.210 0.009 0.168 0.505 232 R N 8.899 129.421 120.500 0.037 0.000 2.491 232 R HA -0.074 nan 4.340 nan 0.000 0.283 232 R C -0.325 175.982 176.300 0.012 0.000 1.072 232 R CA 0.982 57.094 56.100 0.020 0.000 1.048 232 R CB 0.065 30.383 30.300 0.029 0.000 0.983 232 R HN 0.502 8.805 8.270 0.054 0.000 0.450 233 E N -1.443 118.757 120.200 -0.000 0.000 3.801 233 E HA -0.434 nan 4.350 nan 0.000 0.319 233 E C 0.901 177.504 176.600 0.005 0.000 0.784 233 E CA 1.649 58.048 56.400 -0.001 0.000 1.183 233 E CB -1.748 27.951 29.700 -0.003 0.000 1.601 233 E HN 0.582 8.938 8.360 -0.007 0.000 0.441 234 R N -0.186 120.316 120.500 0.004 0.000 2.136 234 R HA -0.394 nan 4.340 nan 0.000 0.242 234 R C 0.921 177.229 176.300 0.013 0.000 1.131 234 R CA 3.537 59.643 56.100 0.011 0.000 0.937 234 R CB -0.387 29.912 30.300 -0.002 0.000 0.863 234 R HN -0.699 7.504 8.270 -0.001 0.067 0.435 235 L N -2.890 118.333 121.223 -0.000 0.000 2.046 235 L HA -0.135 nan 4.340 nan 0.000 0.208 235 L C -0.399 176.485 176.870 0.023 0.000 1.077 235 L CA 4.580 59.423 54.840 0.006 0.000 0.747 235 L CB -2.317 39.737 42.059 -0.008 0.000 0.896 235 L HN 0.287 8.510 8.230 -0.013 0.000 0.432 236 P HA -0.224 nan 4.420 nan 0.000 0.217 236 P C 1.581 178.918 177.300 0.062 0.000 1.150 236 P CA 2.996 66.114 63.100 0.030 0.000 0.832 236 P CB -0.369 31.335 31.700 0.007 0.000 0.787 237 K N -1.217 119.217 120.400 0.056 0.000 2.026 237 K HA -0.288 nan 4.320 nan 0.000 0.208 237 K C 2.537 179.221 176.600 0.140 0.000 1.048 237 K CA 3.749 60.093 56.287 0.096 0.000 0.929 237 K CB -0.147 32.395 32.500 0.071 0.000 0.713 237 K HN -0.054 8.208 8.250 0.035 0.009 0.439 238 L N -1.753 119.525 121.223 0.092 0.000 2.083 238 L HA -0.398 nan 4.340 nan 0.000 0.209 238 L C 2.326 179.245 176.870 0.081 0.000 1.083 238 L CA 3.148 58.037 54.840 0.083 0.000 0.752 238 L CB -0.527 41.565 42.059 0.054 0.000 0.899 238 L HN 0.181 8.451 8.230 0.067 0.000 0.433 239 R N -1.801 118.748 120.500 0.083 0.000 2.115 239 R HA -0.353 nan 4.340 nan 0.000 0.230 239 R C 2.440 178.803 176.300 0.105 0.000 1.111 239 R CA 3.411 59.555 56.100 0.073 0.000 0.976 239 R CB -0.199 30.136 30.300 0.059 0.000 0.870 239 R HN -0.182 8.127 8.270 0.077 0.007 0.445 240 Y N 1.365 121.670 120.300 0.008 0.000 2.163 240 Y HA -0.398 nan 4.550 nan 0.000 0.288 240 Y C 1.235 177.140 175.900 0.008 0.000 1.136 240 Y CA 3.216 61.320 58.100 0.006 0.000 1.147 240 Y CB -0.092 38.372 38.460 0.007 0.000 0.987 240 Y HN -0.354 7.988 8.280 0.250 0.088 0.509 241 D N -0.550 119.866 120.400 0.027 0.000 2.116 241 D HA -0.425 nan 4.640 nan 0.000 0.193 241 D C 2.341 178.589 176.300 -0.087 0.000 0.998 241 D CA 3.668 57.629 54.000 -0.066 0.000 0.836 241 D CB -0.688 40.152 40.800 0.066 0.000 0.951 241 D HN 0.079 8.574 8.370 0.207 0.000 0.449 242 K N -1.071 119.311 120.400 -0.030 0.000 2.152 242 K HA -0.425 nan 4.320 nan 0.000 0.206 242 K C 1.952 178.507 176.600 -0.076 0.000 1.048 242 K CA 3.078 59.344 56.287 -0.034 0.000 0.933 242 K CB 0.218 32.711 32.500 -0.011 0.000 0.721 242 K HN -0.056 8.094 8.250 0.010 0.105 0.447 243 Q N -2.729 117.006 119.800 -0.108 0.000 2.212 243 Q HA -0.145 nan 4.340 nan 0.000 0.199 243 Q C 2.442 178.334 176.000 -0.180 0.000 0.950 243 Q CA 2.233 57.965 55.803 -0.118 0.000 0.863 243 Q CB -0.230 28.458 28.738 -0.083 0.000 0.944 243 Q HN -0.630 7.463 8.270 -0.105 0.114 0.465 244 L N 0.188 121.224 121.223 -0.310 0.000 2.046 244 L HA -0.204 nan 4.340 nan 0.000 0.208 244 L C 1.321 178.062 176.870 -0.216 0.000 1.077 244 L CA 2.693 57.323 54.840 -0.351 0.000 0.747 244 L CB 0.236 41.961 42.059 -0.557 0.000 0.896 244 L HN -0.057 7.867 8.230 -0.369 0.085 0.432 245 V N -4.505 115.323 119.914 -0.143 0.000 3.541 245 V HA -0.023 nan 4.120 nan 0.000 0.267 245 V C 0.006 176.115 176.094 0.024 0.000 1.213 245 V CA 0.188 62.470 62.300 -0.031 0.000 1.149 245 V CB -0.367 31.546 31.823 0.150 0.000 0.822 245 V HN -0.301 7.805 8.190 -0.140 0.000 0.462 246 G N -1.244 107.526 108.800 -0.051 0.000 2.175 246 G HA2 -0.288 nan 3.960 nan 0.000 0.244 246 G HA3 -0.288 nan 3.960 nan 0.000 0.244 246 G C -0.272 174.560 174.900 -0.113 0.000 0.982 246 G CA 0.404 45.466 45.100 -0.063 0.000 0.641 246 G HN -0.694 7.392 8.290 -0.081 0.155 0.527 247 V N 0.114 119.932 119.914 -0.160 0.000 2.953 247 V HA 0.051 nan 4.120 nan 0.000 0.304 247 V C -0.616 175.398 176.094 -0.133 0.000 1.073 247 V CA -0.062 62.103 62.300 -0.225 0.000 1.064 247 V CB 0.851 32.484 31.823 -0.316 0.000 1.047 247 V HN -0.660 7.404 8.190 -0.126 0.051 0.478 248 T N -3.222 111.261 114.554 -0.119 0.000 2.933 248 T HA 0.193 nan 4.350 nan 0.000 0.305 248 T C 0.387 175.059 174.700 -0.048 0.000 1.092 248 T CA -1.432 60.627 62.100 -0.069 0.000 1.008 248 T CB 3.057 71.891 68.868 -0.058 0.000 1.102 248 T HN -0.357 7.793 8.240 -0.150 0.000 0.469 249 E N 3.354 123.541 120.200 -0.022 0.000 2.339 249 E HA -0.396 nan 4.350 nan 0.000 0.201 249 E C 0.327 176.922 176.600 -0.007 0.000 1.015 249 E CA 2.981 59.380 56.400 -0.001 0.000 0.841 249 E CB -0.410 29.293 29.700 0.005 0.000 0.754 249 E HN 0.552 8.900 8.360 -0.020 0.000 0.508 250 R N -4.653 115.834 120.500 -0.021 0.000 2.112 250 R HA -0.081 nan 4.340 nan 0.000 0.216 250 R C 1.177 177.460 176.300 -0.029 0.000 1.080 250 R CA 1.718 57.805 56.100 -0.022 0.000 0.996 250 R CB 0.678 30.965 30.300 -0.021 0.000 0.902 250 R HN -0.758 7.424 8.270 -0.028 0.072 0.449 251 E N -2.735 117.438 120.200 -0.044 0.000 2.250 251 E HA -0.050 nan 4.350 nan 0.000 0.192 251 E C 0.699 177.291 176.600 -0.014 0.000 0.986 251 E CA 1.086 57.458 56.400 -0.047 0.000 0.849 251 E CB 0.524 30.157 29.700 -0.112 0.000 0.797 251 E HN -0.432 7.802 8.360 -0.055 0.094 0.482 252 S N -0.641 115.042 115.700 -0.029 0.000 2.753 252 S HA 0.138 nan 4.470 nan 0.000 0.302 252 S C -0.307 174.309 174.600 0.026 0.000 1.104 252 S CA -0.784 57.448 58.200 0.054 0.000 0.968 252 S CB 2.225 65.434 63.200 0.014 0.000 1.278 252 S HN -0.429 7.856 8.310 -0.043 0.000 0.549 253 Y N -3.050 117.373 120.300 0.205 0.000 2.468 253 Y HA 0.108 nan 4.550 nan 0.000 0.268 253 Y C 0.106 176.069 175.900 0.104 0.000 1.177 253 Y CA -0.389 57.800 58.100 0.147 0.000 1.265 253 Y CB 0.257 38.818 38.460 0.169 0.000 1.103 253 Y HN -0.016 8.520 8.280 0.427 0.000 0.522 254 V N 0.599 120.640 119.914 0.211 0.000 2.557 254 V HA -0.240 nan 4.120 nan 0.000 0.301 254 V C 0.176 176.324 176.094 0.091 0.000 1.026 254 V CA 0.892 63.273 62.300 0.134 0.000 1.137 254 V CB -0.211 31.657 31.823 0.076 0.000 0.917 254 V HN -0.791 7.428 8.190 0.174 0.076 0.484 255 K N 4.853 125.293 120.400 0.065 0.000 2.284 255 K HA -0.063 nan 4.320 nan 0.000 0.198 255 K C -0.354 176.254 176.600 0.013 0.000 1.048 255 K CA 0.860 57.165 56.287 0.030 0.000 0.987 255 K CB 0.264 32.761 32.500 -0.004 0.000 0.800 255 K HN 0.531 8.821 8.250 0.068 0.000 0.486 256 A N 0.000 122.829 122.820 0.016 0.000 2.254 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A CA 0.000 52.043 52.037 0.011 0.000 0.836 256 A CB 0.000 19.009 19.000 0.014 0.000 0.831 256 A HN 0.000 8.166 8.150 0.027 0.000 0.486