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 1jou_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EVGKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.143 176.117 0.044 0.000 1.063 16 I CA 0.000 61.327 61.300 0.046 0.000 1.566 16 I CB 0.000 38.009 38.000 0.016 0.000 1.214 17 V N 5.677 125.623 119.914 0.054 0.000 2.472 17 V HA 0.458 4.578 4.120 -0.000 0.000 0.290 17 V C 0.839 176.964 176.094 0.051 0.000 1.037 17 V CA -0.350 61.979 62.300 0.048 0.000 0.908 17 V CB 1.433 33.286 31.823 0.049 0.000 0.985 17 V HN 0.847 nan 8.190 nan 0.000 0.454 18 E N 1.671 121.895 120.200 0.040 0.000 2.586 18 E HA -0.195 4.155 4.350 -0.000 0.000 0.259 18 E C 0.542 177.167 176.600 0.041 0.000 1.107 18 E CA 1.019 57.441 56.400 0.038 0.000 0.754 18 E CB -1.118 28.607 29.700 0.043 0.000 1.335 18 E HN 1.000 nan 8.360 nan 0.000 0.411 19 G N -0.307 108.512 108.800 0.033 0.000 2.890 19 G HA2 0.714 4.674 3.960 -0.000 0.000 0.189 19 G HA3 0.714 4.674 3.960 -0.000 0.000 0.189 19 G C -0.065 174.841 174.900 0.011 0.000 1.342 19 G CA 0.404 45.520 45.100 0.026 0.000 1.026 19 G HN 0.414 nan 8.290 nan 0.000 0.579 20 S N -1.317 114.382 115.700 -0.003 0.000 2.625 20 S HA 0.485 4.954 4.470 -0.000 0.000 0.271 20 S C -1.780 172.805 174.600 -0.025 0.000 1.161 20 S CA -0.832 57.364 58.200 -0.008 0.000 0.820 20 S CB 1.837 65.037 63.200 0.000 0.000 1.137 20 S HN 0.345 nan 8.310 nan 0.000 0.470 21 D N 1.537 121.927 120.400 -0.017 0.000 2.443 21 D HA 0.519 5.159 4.640 -0.000 0.000 0.239 21 D C 0.480 176.776 176.300 -0.008 0.000 1.136 21 D CA 0.465 54.453 54.000 -0.020 0.000 0.879 21 D CB 0.858 41.665 40.800 0.013 0.000 1.195 21 D HN 0.866 nan 8.370 nan 0.000 0.443 22 A N 2.508 125.322 122.820 -0.010 0.000 2.322 22 A HA 0.279 4.599 4.320 -0.000 0.000 0.269 22 A C 0.408 178.044 177.584 0.086 0.000 1.094 22 A CA -0.488 51.548 52.037 -0.002 0.000 0.807 22 A CB 0.403 19.366 19.000 -0.061 0.000 1.047 22 A HN 0.535 nan 8.150 nan 0.000 0.487 23 E N 0.393 120.589 120.200 -0.007 0.000 2.349 23 E HA 0.315 4.665 4.350 -0.000 0.000 0.262 23 E C -0.557 175.978 176.600 -0.108 0.000 1.088 23 E CA -0.335 56.041 56.400 -0.041 0.000 0.899 23 E CB 0.874 30.537 29.700 -0.063 0.000 1.044 23 E HN 0.557 nan 8.360 nan 0.000 0.420 24 I N 1.733 122.188 120.570 -0.192 0.000 2.683 24 I HA -0.057 4.112 4.170 -0.000 0.000 0.286 24 I C 1.409 177.443 176.117 -0.138 0.000 1.175 24 I CA 0.905 62.062 61.300 -0.238 0.000 1.429 24 I CB -0.002 37.886 38.000 -0.185 0.000 1.371 24 I HN 0.910 nan 8.210 nan 0.000 0.569 25 G N 5.109 113.849 108.800 -0.101 0.000 2.168 25 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 25 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 25 G C 0.915 175.638 174.900 -0.295 0.000 0.977 25 G CA 0.646 45.638 45.100 -0.179 0.000 0.659 25 G HN 0.731 nan 8.290 nan 0.000 0.533 26 M N 0.043 119.479 119.600 -0.272 0.000 2.296 26 M HA 0.211 4.690 4.480 -0.000 0.000 0.265 26 M C 1.347 177.302 176.300 -0.575 0.000 1.064 26 M CA 2.037 57.130 55.300 -0.345 0.000 1.109 26 M CB 0.224 32.683 32.600 -0.235 0.000 1.396 26 M HN 0.391 nan 8.290 nan 0.000 0.430 27 S N 0.461 115.792 115.700 -0.615 0.000 2.359 27 S HA 0.336 4.806 4.470 -0.000 0.000 0.148 27 S C -1.981 172.054 174.600 -0.942 0.000 1.610 27 S CA -1.197 56.423 58.200 -0.967 0.000 1.274 27 S CB 0.622 63.502 63.200 -0.533 0.000 1.380 27 S HN 0.249 nan 8.310 nan 0.000 0.380 28 P HA 0.005 nan 4.420 nan 0.000 0.231 28 P C 0.570 177.721 177.300 -0.249 0.000 1.158 28 P CA 0.538 63.350 63.100 -0.480 0.000 0.763 28 P CB -0.313 31.163 31.700 -0.374 0.000 0.805 29 W N -1.103 120.207 121.300 0.017 0.000 3.220 29 W HA 0.460 5.120 4.660 -0.000 0.000 0.328 29 W C 0.538 177.100 176.519 0.072 0.000 1.205 29 W CA -0.780 56.588 57.345 0.039 0.000 1.773 29 W CB -1.382 28.086 29.460 0.012 0.000 1.086 29 W HN -0.172 nan 8.180 nan 0.000 0.622 30 Q N 2.250 122.116 119.800 0.109 0.000 2.289 30 Q HA 0.343 4.683 4.340 -0.000 0.000 0.273 30 Q C -0.794 175.365 176.000 0.265 0.000 1.029 30 Q CA 0.242 56.153 55.803 0.180 0.000 0.896 30 Q CB 0.950 29.692 28.738 0.006 0.000 1.182 30 Q HN 0.113 nan 8.270 nan 0.000 0.385 31 V N 5.581 125.677 119.914 0.305 0.000 2.656 31 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 31 V C -0.424 175.861 176.094 0.318 0.000 1.051 31 V CA -0.845 61.622 62.300 0.279 0.000 0.893 31 V CB 1.905 33.859 31.823 0.219 0.000 0.999 31 V HN 0.920 nan 8.190 nan 0.000 0.426 32 M N 4.414 124.144 119.600 0.216 0.000 2.180 32 M HA 0.552 5.032 4.480 -0.000 0.000 0.350 32 M C -1.533 174.835 176.300 0.115 0.000 1.125 32 M CA -0.817 54.560 55.300 0.128 0.000 1.031 32 M CB 1.213 33.691 32.600 -0.202 0.000 1.623 32 M HN 0.547 nan 8.290 nan 0.000 0.451 33 L N 6.094 127.402 121.223 0.141 0.000 2.260 33 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 33 L C -1.410 175.562 176.870 0.170 0.000 1.057 33 L CA 0.367 55.283 54.840 0.127 0.000 0.811 33 L CB 0.582 42.696 42.059 0.091 0.000 1.184 33 L HN 0.582 nan 8.230 nan 0.000 0.429 34 F N 4.617 124.551 119.950 -0.026 0.000 2.495 34 F HA 0.595 5.122 4.527 -0.000 0.000 0.327 34 F C 0.403 176.183 175.800 -0.033 0.000 1.103 34 F CA -0.712 57.263 58.000 -0.041 0.000 0.949 34 F CB 1.182 40.148 39.000 -0.057 0.000 1.142 34 F HN 0.523 nan 8.300 nan 0.000 0.457 35 R N 1.907 122.057 120.500 -0.583 0.000 2.523 35 R HA 0.469 4.809 4.340 -0.000 0.000 0.223 35 R C -0.469 175.509 176.300 -0.537 0.000 1.280 35 R CA -0.500 55.344 56.100 -0.427 0.000 1.047 35 R CB 0.727 30.825 30.300 -0.337 0.000 1.650 35 R HN 0.613 nan 8.270 nan 0.000 0.545 36 S N 1.483 117.103 115.700 -0.134 0.000 2.465 36 S HA 0.212 4.682 4.470 -0.000 0.000 0.280 36 S C -1.884 172.650 174.600 -0.110 0.000 1.232 36 S CA -1.396 56.739 58.200 -0.110 0.000 1.066 36 S CB 0.230 63.390 63.200 -0.066 0.000 0.929 36 S HN 0.445 nan 8.310 nan 0.000 0.494 37 P HA 0.143 nan 4.420 nan 0.000 0.275 37 P C -0.945 176.225 177.300 -0.217 0.000 1.227 37 P CA -0.419 62.608 63.100 -0.123 0.000 0.781 37 P CB 0.438 32.082 31.700 -0.093 0.000 0.906 38 Q N 1.973 121.654 119.800 -0.198 0.000 2.255 38 Q HA 0.166 4.506 4.340 -0.000 0.000 0.280 38 Q C 0.263 176.029 176.000 -0.390 0.000 1.068 38 Q CA 0.621 56.212 55.803 -0.354 0.000 0.911 38 Q CB 0.201 28.960 28.738 0.035 0.000 1.157 38 Q HN 0.532 nan 8.270 nan 0.000 0.380 39 E N 1.067 120.728 120.200 -0.898 0.000 2.398 39 E HA 0.250 4.599 4.350 -0.000 0.000 0.280 39 E C -1.713 174.696 176.600 -0.318 0.000 1.122 39 E CA -1.016 55.178 56.400 -0.343 0.000 0.873 39 E CB 0.299 29.897 29.700 -0.170 0.000 1.294 39 E HN 0.297 nan 8.360 nan 0.000 0.435 40 L N 2.323 123.586 121.223 0.068 0.000 2.361 40 L HA 0.282 4.622 4.340 -0.000 0.000 0.278 40 L C -0.225 176.668 176.870 0.039 0.000 1.113 40 L CA 0.100 55.020 54.840 0.133 0.000 0.849 40 L CB 0.431 42.566 42.059 0.126 0.000 1.155 40 L HN 0.825 nan 8.230 nan 0.000 0.452 41 L N 4.628 125.870 121.223 0.032 0.000 2.200 41 L HA 0.201 4.541 4.340 -0.000 0.000 0.200 41 L C 0.779 177.678 176.870 0.049 0.000 1.072 41 L CA 0.799 55.645 54.840 0.011 0.000 0.787 41 L CB 0.024 42.072 42.059 -0.020 0.000 0.957 41 L HN 0.896 nan 8.230 nan 0.000 0.459 42 c N -2.691 115.958 118.600 0.082 0.000 3.132 42 c HA 0.602 5.171 4.570 -0.000 0.000 0.336 42 c C 0.184 174.367 174.090 0.155 0.000 1.387 42 c CA -0.622 55.771 56.329 0.106 0.000 1.202 42 c CB 0.487 43.022 42.510 0.041 0.000 1.451 42 c HN 0.289 nan 8.230 nan 0.000 0.433 43 G N 0.284 109.190 108.800 0.177 0.000 2.535 43 G HA2 0.965 4.925 3.960 -0.000 0.000 0.303 43 G HA3 0.965 4.925 3.960 -0.000 0.000 0.303 43 G C -0.235 174.775 174.900 0.184 0.000 1.237 43 G CA 0.124 45.361 45.100 0.227 0.000 0.986 43 G HN 2.377 nan 8.290 nan 0.000 0.494 44 A N -1.093 121.856 122.820 0.214 0.000 2.467 44 A HA 0.856 5.176 4.320 -0.000 0.000 0.301 44 A C -0.456 177.266 177.584 0.230 0.000 1.126 44 A CA 0.172 52.327 52.037 0.198 0.000 0.632 44 A CB 0.996 20.102 19.000 0.177 0.000 1.331 44 A HN 2.103 nan 8.150 nan 0.000 0.482 45 S N -0.831 115.006 115.700 0.227 0.000 2.546 45 S HA 0.682 5.152 4.470 -0.000 0.000 0.274 45 S C -1.395 173.350 174.600 0.243 0.000 1.121 45 S CA -0.557 57.797 58.200 0.256 0.000 0.887 45 S CB 1.408 64.746 63.200 0.230 0.000 1.094 45 S HN 1.778 nan 8.310 nan 0.000 0.474 46 L N 2.969 124.355 121.223 0.272 0.000 2.264 46 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 46 L C 0.510 177.497 176.870 0.195 0.000 1.044 46 L CA -0.479 54.509 54.840 0.246 0.000 0.807 46 L CB 0.620 42.834 42.059 0.258 0.000 1.192 46 L HN 0.867 nan 8.230 nan 0.000 0.425 47 I N 1.072 121.755 120.570 0.189 0.000 4.057 47 I HA 0.393 4.563 4.170 -0.000 0.000 0.334 47 I C 0.422 176.619 176.117 0.133 0.000 1.308 47 I CA 0.332 61.706 61.300 0.123 0.000 1.125 47 I CB -0.011 38.063 38.000 0.122 0.000 1.034 47 I HN 0.610 nan 8.210 nan 0.000 0.401 48 S N 0.770 116.602 115.700 0.220 0.000 2.761 48 S HA 0.207 4.677 4.470 -0.000 0.000 0.290 48 S C -0.459 174.374 174.600 0.388 0.000 1.222 48 S CA 0.085 58.452 58.200 0.279 0.000 0.954 48 S CB 0.755 64.142 63.200 0.312 0.000 1.281 48 S HN 0.250 nan 8.310 nan 0.000 0.527 49 D N -0.333 120.288 120.400 0.369 0.000 2.339 49 D HA 0.182 4.821 4.640 -0.000 0.000 0.217 49 D C 1.149 177.503 176.300 0.091 0.000 1.050 49 D CA 0.144 54.272 54.000 0.212 0.000 0.856 49 D CB -0.178 40.584 40.800 -0.063 0.000 0.922 49 D HN 0.679 nan 8.370 nan 0.000 0.518 50 R N -2.246 118.317 120.500 0.106 0.000 2.555 50 R HA 0.268 4.607 4.340 -0.000 0.000 0.312 50 R C -0.760 175.388 176.300 -0.254 0.000 0.938 50 R CA -0.627 55.414 56.100 -0.098 0.000 1.112 50 R CB -0.198 29.995 30.300 -0.178 0.000 1.535 50 R HN 0.008 nan 8.270 nan 0.000 0.525 51 W N 1.304 122.668 121.300 0.107 0.000 2.632 51 W HA 0.619 5.279 4.660 -0.000 0.000 0.328 51 W C -0.740 175.851 176.519 0.120 0.000 1.044 51 W CA -0.769 56.641 57.345 0.109 0.000 1.225 51 W CB 2.242 31.760 29.460 0.096 0.000 1.396 51 W HN -0.300 nan 8.180 nan 0.000 0.499 52 V N 4.625 124.765 119.914 0.377 0.000 2.656 52 V HA 0.430 4.549 4.120 -0.000 0.000 0.307 52 V C -0.910 175.364 176.094 0.300 0.000 1.051 52 V CA -1.068 61.402 62.300 0.283 0.000 0.893 52 V CB 1.659 33.600 31.823 0.196 0.000 0.999 52 V HN 0.335 nan 8.190 nan 0.000 0.426 53 L N 3.921 125.298 121.223 0.257 0.000 2.322 53 L HA 0.895 5.235 4.340 -0.000 0.000 0.279 53 L C 0.032 177.025 176.870 0.205 0.000 1.036 53 L CA 0.940 55.928 54.840 0.246 0.000 0.807 53 L CB 1.880 44.074 42.059 0.224 0.000 1.226 53 L HN 0.888 nan 8.230 nan 0.000 0.433 54 T N 2.488 117.153 114.554 0.186 0.000 2.665 54 T HA 0.788 5.138 4.350 -0.000 0.000 0.303 54 T C -1.500 173.247 174.700 0.079 0.000 1.334 54 T CA -0.034 62.142 62.100 0.126 0.000 1.011 54 T CB 1.075 70.000 68.868 0.095 0.000 1.573 54 T HN 0.842 nan 8.240 nan 0.000 0.492 55 A N 0.593 123.411 122.820 -0.003 0.000 2.310 55 A HA 0.743 5.063 4.320 -0.000 0.000 0.299 55 A C 1.430 178.903 177.584 -0.186 0.000 1.147 55 A CA 0.266 52.256 52.037 -0.078 0.000 0.818 55 A CB 0.422 19.336 19.000 -0.142 0.000 1.096 55 A HN 1.186 nan 8.150 nan 0.000 0.495 56 A N 1.238 123.901 122.820 -0.261 0.000 1.933 56 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 56 A C 1.792 179.135 177.584 -0.401 0.000 1.175 56 A CA 1.760 53.519 52.037 -0.464 0.000 0.628 56 A CB -0.985 17.392 19.000 -1.039 0.000 0.814 56 A HN 1.098 nan 8.150 nan 0.000 0.444 57 H N -1.561 117.352 119.070 -0.263 0.000 2.545 57 H HA -0.052 4.504 4.556 -0.000 0.000 0.282 57 H C 1.687 177.012 175.328 -0.004 0.000 1.020 57 H CA 1.314 57.358 56.048 -0.008 0.000 1.243 57 H CB -0.745 29.092 29.762 0.125 0.000 1.377 57 H HN 0.429 nan 8.280 nan 0.000 0.581 58 c N 1.086 119.432 118.600 -0.423 0.000 2.464 58 c HA 0.209 4.779 4.570 -0.000 0.000 0.278 58 c C 1.560 175.582 174.090 -0.112 0.000 1.375 58 c CA -0.212 55.969 56.329 -0.246 0.000 1.761 58 c CB -0.623 41.763 42.510 -0.208 0.000 1.944 58 c HN 0.335 nan 8.230 nan 0.000 0.509 59 L N 0.507 121.667 121.223 -0.106 0.000 2.365 59 L HA 0.442 4.782 4.340 -0.000 0.000 0.267 59 L C 0.707 177.537 176.870 -0.067 0.000 1.033 59 L CA -0.092 54.705 54.840 -0.071 0.000 0.802 59 L CB 0.980 43.006 42.059 -0.055 0.000 1.267 59 L HN 0.149 nan 8.230 nan 0.000 0.457 60 T N -3.492 111.028 114.554 -0.057 0.000 2.948 60 T HA 0.307 4.657 4.350 -0.000 0.000 0.285 60 T C 0.706 175.368 174.700 -0.064 0.000 1.019 60 T CA -0.710 61.355 62.100 -0.060 0.000 1.013 60 T CB 1.756 70.593 68.868 -0.052 0.000 1.117 60 T HN 0.514 nan 8.240 nan 0.000 0.533 61 E N 1.311 121.465 120.200 -0.077 0.000 2.045 61 E HA -0.199 4.151 4.350 -0.000 0.000 0.212 61 E C 1.850 178.416 176.600 -0.057 0.000 1.039 61 E CA 2.131 58.484 56.400 -0.078 0.000 0.860 61 E CB -0.856 28.787 29.700 -0.095 0.000 0.776 61 E HN 0.769 nan 8.360 nan 0.000 0.467 62 N N 0.830 119.499 118.700 -0.052 0.000 2.588 62 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 62 N C 0.345 175.832 175.510 -0.038 0.000 1.094 62 N CA 1.057 54.083 53.050 -0.041 0.000 0.921 62 N CB -0.009 38.455 38.487 -0.037 0.000 0.959 62 N HN 0.215 nan 8.380 nan 0.000 0.448 63 D N -0.370 120.003 120.400 -0.045 0.000 2.350 63 D HA 0.101 4.741 4.640 -0.000 0.000 0.213 63 D C 0.240 176.509 176.300 -0.052 0.000 1.031 63 D CA 0.381 54.350 54.000 -0.051 0.000 0.861 63 D CB 0.648 41.414 40.800 -0.058 0.000 0.926 63 D HN 0.256 nan 8.370 nan 0.000 0.520 64 L N 0.372 121.573 121.223 -0.037 0.000 2.333 64 L HA 0.530 4.870 4.340 -0.000 0.000 0.263 64 L C -0.450 176.430 176.870 0.017 0.000 1.014 64 L CA -0.863 53.965 54.840 -0.019 0.000 0.820 64 L CB 2.434 44.482 42.059 -0.019 0.000 1.352 64 L HN -0.311 nan 8.230 nan 0.000 0.421 65 L N 1.255 122.518 121.223 0.067 0.000 2.354 65 L HA 0.684 5.024 4.340 -0.000 0.000 0.264 65 L C -0.998 175.935 176.870 0.106 0.000 1.008 65 L CA -0.985 53.913 54.840 0.097 0.000 0.819 65 L CB 2.718 44.879 42.059 0.170 0.000 1.339 65 L HN 0.214 nan 8.230 nan 0.000 0.420 66 V N 2.171 122.128 119.914 0.072 0.000 2.448 66 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 66 V C -0.413 175.708 176.094 0.046 0.000 1.025 66 V CA -0.578 61.763 62.300 0.069 0.000 0.859 66 V CB 1.833 33.692 31.823 0.061 0.000 0.988 66 V HN 0.660 nan 8.190 nan 0.000 0.431 67 R N 5.575 126.091 120.500 0.027 0.000 2.343 67 R HA 0.722 5.061 4.340 -0.000 0.000 0.320 67 R C -1.136 175.179 176.300 0.024 0.000 0.956 67 R CA -0.454 55.633 56.100 -0.022 0.000 0.836 67 R CB 1.854 32.070 30.300 -0.140 0.000 1.151 67 R HN 0.586 nan 8.270 nan 0.000 0.450 68 I N 0.412 121.009 120.570 0.045 0.000 2.603 68 I HA 0.422 4.591 4.170 -0.000 0.000 0.300 68 I C 1.008 177.173 176.117 0.081 0.000 1.017 68 I CA -0.621 60.737 61.300 0.097 0.000 1.098 68 I CB 2.135 40.209 38.000 0.122 0.000 1.279 68 I HN 0.874 nan 8.210 nan 0.000 0.437 69 G N 3.075 111.948 108.800 0.122 0.000 2.143 69 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.249 69 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.249 69 G C 0.143 175.087 174.900 0.074 0.000 0.981 69 G CA -0.214 44.953 45.100 0.111 0.000 0.665 69 G HN 0.597 nan 8.290 nan 0.000 0.528 70 K N -1.396 119.081 120.400 0.128 0.000 2.102 70 K HA 0.596 4.915 4.320 -0.000 0.000 0.244 70 K C 0.810 177.636 176.600 0.377 0.000 1.021 70 K CA -0.155 56.215 56.287 0.137 0.000 0.913 70 K CB 0.960 33.447 32.500 -0.023 0.000 1.062 70 K HN 0.311 nan 8.250 nan 0.000 0.485 71 H N -0.846 118.352 119.070 0.213 0.000 2.006 71 H HA 0.121 4.676 4.556 -0.000 0.000 0.189 71 H C -0.003 175.538 175.328 0.355 0.000 0.887 71 H CA 0.191 56.386 56.048 0.245 0.000 0.958 71 H CB 0.292 30.093 29.762 0.064 0.000 1.163 71 H HN 0.443 nan 8.280 nan 0.000 0.364 72 S N 0.726 116.514 115.700 0.147 0.000 2.549 72 S HA 0.105 4.575 4.470 -0.000 0.000 0.279 72 S C 1.444 176.014 174.600 -0.049 0.000 1.321 72 S CA -0.203 58.020 58.200 0.038 0.000 1.054 72 S CB 0.874 64.075 63.200 0.002 0.000 0.899 72 S HN 0.546 nan 8.310 nan 0.000 0.497 73 R N 2.058 122.528 120.500 -0.050 0.000 2.092 73 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 73 R C 1.871 178.001 176.300 -0.284 0.000 1.119 73 R CA 2.157 58.066 56.100 -0.319 0.000 0.970 73 R CB -0.506 29.774 30.300 -0.033 0.000 0.864 73 R HN 0.866 nan 8.270 nan 0.000 0.440 74 T N -2.215 112.256 114.554 -0.139 0.000 3.071 74 T HA 0.234 4.584 4.350 -0.000 0.000 0.239 74 T C 0.812 175.458 174.700 -0.089 0.000 0.997 74 T CA -0.490 61.545 62.100 -0.108 0.000 1.134 74 T CB -0.090 68.752 68.868 -0.043 0.000 0.928 74 T HN 0.059 nan 8.240 nan 0.000 0.453 75 R N 0.974 121.440 120.500 -0.056 0.000 2.697 75 R HA 0.221 4.561 4.340 -0.000 0.000 0.265 75 R C -0.010 176.277 176.300 -0.023 0.000 1.009 75 R CA -0.165 55.920 56.100 -0.024 0.000 1.099 75 R CB 0.176 30.465 30.300 -0.017 0.000 0.965 75 R HN 0.421 nan 8.270 nan 0.000 0.428 76 Y N 1.147 121.383 120.300 -0.107 0.000 2.488 76 Y HA 0.387 4.937 4.550 -0.000 0.000 0.385 76 Y C 0.069 175.911 175.900 -0.096 0.000 1.371 76 Y CA -0.634 57.394 58.100 -0.119 0.000 1.712 76 Y CB 0.815 39.212 38.460 -0.105 0.000 1.715 76 Y HN 0.547 nan 8.280 nan 0.000 0.607 77 R N 0.814 120.874 120.500 -0.733 0.000 2.725 77 R HA 0.173 4.513 4.340 -0.000 0.000 0.254 77 R C -0.933 175.228 176.300 -0.231 0.000 1.076 77 R CA -0.067 55.786 56.100 -0.410 0.000 0.940 77 R CB 0.534 30.835 30.300 0.001 0.000 1.260 77 R HN 0.827 nan 8.270 nan 0.000 0.466 78 N N 1.199 119.815 118.700 -0.139 0.000 2.900 78 N HA -0.223 4.517 4.740 -0.000 0.000 0.240 78 N C 0.270 175.705 175.510 -0.125 0.000 0.953 78 N CA 2.216 55.213 53.050 -0.088 0.000 0.950 78 N CB -1.055 37.396 38.487 -0.060 0.000 1.102 78 N HN 0.627 nan 8.380 nan 0.000 0.593 79 I N -0.258 120.174 120.570 -0.230 0.000 3.650 79 I HA 0.030 4.199 4.170 -0.000 0.000 0.261 79 I C 0.942 176.930 176.117 -0.214 0.000 1.154 79 I CA -0.145 60.974 61.300 -0.303 0.000 1.418 79 I CB 0.141 37.816 38.000 -0.542 0.000 1.539 79 I HN 0.136 nan 8.210 nan 0.000 0.449 80 E N 3.274 123.313 120.200 -0.269 0.000 2.349 80 E HA 0.358 4.708 4.350 -0.000 0.000 0.265 80 E C -0.841 175.695 176.600 -0.107 0.000 1.064 80 E CA -0.457 55.834 56.400 -0.182 0.000 0.886 80 E CB 1.174 30.723 29.700 -0.251 0.000 1.036 80 E HN 0.116 nan 8.360 nan 0.000 0.413 81 K N 2.351 122.734 120.400 -0.030 0.000 2.422 81 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 81 K C -0.784 175.829 176.600 0.023 0.000 0.933 81 K CA -0.689 55.605 56.287 0.012 0.000 0.798 81 K CB 1.887 34.405 32.500 0.031 0.000 1.238 81 K HN 0.497 nan 8.250 nan 0.000 0.428 82 I N 1.296 121.887 120.570 0.034 0.000 2.525 82 I HA 0.336 4.506 4.170 -0.000 0.000 0.301 82 I C -0.263 175.868 176.117 0.023 0.000 0.992 82 I CA -0.511 60.806 61.300 0.028 0.000 1.162 82 I CB 2.020 40.038 38.000 0.031 0.000 1.332 82 I HN 0.493 nan 8.210 nan 0.000 0.458 83 S N 5.581 121.294 115.700 0.022 0.000 2.569 83 S HA 0.629 5.099 4.470 -0.000 0.000 0.280 83 S C -0.624 173.979 174.600 0.005 0.000 1.111 83 S CA -0.833 57.373 58.200 0.009 0.000 0.887 83 S CB 2.199 65.405 63.200 0.010 0.000 1.095 83 S HN 0.436 nan 8.310 nan 0.000 0.476 84 M N 2.144 121.737 119.600 -0.012 0.000 2.478 84 M HA 0.492 4.972 4.480 -0.000 0.000 0.327 84 M C -1.018 175.256 176.300 -0.043 0.000 1.187 84 M CA -0.606 54.681 55.300 -0.021 0.000 1.022 84 M CB 0.901 33.487 32.600 -0.024 0.000 1.629 84 M HN 0.400 nan 8.290 nan 0.000 0.461 85 L N 1.432 122.624 121.223 -0.051 0.000 2.305 85 L HA 0.230 4.570 4.340 -0.000 0.000 0.281 85 L C 1.121 177.927 176.870 -0.106 0.000 1.085 85 L CA -0.070 54.721 54.840 -0.082 0.000 0.813 85 L CB 0.962 42.975 42.059 -0.076 0.000 1.157 85 L HN 0.851 nan 8.230 nan 0.000 0.436 86 E N 2.237 122.351 120.200 -0.143 0.000 2.030 86 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 86 E C 0.092 176.583 176.600 -0.182 0.000 0.974 86 E CA 0.813 57.127 56.400 -0.143 0.000 0.807 86 E CB 0.595 30.203 29.700 -0.153 0.000 0.771 86 E HN 0.432 nan 8.360 nan 0.000 0.451 87 K N -0.173 120.067 120.400 -0.267 0.000 2.532 87 K HA 0.437 4.757 4.320 -0.000 0.000 0.265 87 K C -1.715 174.553 176.600 -0.552 0.000 0.948 87 K CA -0.442 55.587 56.287 -0.430 0.000 0.842 87 K CB 1.543 33.702 32.500 -0.569 0.000 1.392 87 K HN 0.022 nan 8.250 nan 0.000 0.436 88 I N 3.524 123.755 120.570 -0.564 0.000 2.441 88 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 88 I C -1.004 174.809 176.117 -0.506 0.000 0.994 88 I CA -0.974 60.098 61.300 -0.379 0.000 1.144 88 I CB 1.215 39.118 38.000 -0.160 0.000 1.314 88 I HN 0.508 nan 8.210 nan 0.000 0.445 89 Y N 6.014 126.401 120.300 0.145 0.000 2.326 89 Y HA 0.536 5.086 4.550 -0.000 0.000 0.329 89 Y C -0.161 175.961 175.900 0.371 0.000 0.973 89 Y CA -0.659 57.575 58.100 0.223 0.000 1.162 89 Y CB 1.331 39.926 38.460 0.225 0.000 1.147 89 Y HN 0.295 nan 8.280 nan 0.000 0.456 90 I N 3.299 124.130 120.570 0.435 0.000 2.392 90 I HA 0.192 4.362 4.170 -0.000 0.000 0.295 90 I C 0.289 176.585 176.117 0.299 0.000 0.985 90 I CA -1.045 60.436 61.300 0.302 0.000 1.221 90 I CB 1.028 39.148 38.000 0.200 0.000 1.366 90 I HN 0.598 nan 8.210 nan 0.000 0.467 91 H N 8.603 127.568 119.070 -0.174 0.000 3.125 91 H HA 0.020 4.576 4.556 -0.000 0.000 0.310 91 H C -1.626 173.674 175.328 -0.046 0.000 0.980 91 H CA -1.112 54.632 56.048 -0.506 0.000 1.422 91 H CB 1.203 30.478 29.762 -0.812 0.000 1.432 91 H HN 0.368 nan 8.280 nan 0.000 0.577 92 P HA -0.117 nan 4.420 nan 0.000 0.225 92 P C 1.111 178.571 177.300 0.267 0.000 1.148 92 P CA 0.985 64.208 63.100 0.206 0.000 0.779 92 P CB 0.325 32.109 31.700 0.140 0.000 0.780 93 R N -1.938 118.854 120.500 0.486 0.000 2.317 93 R HA 0.097 4.436 4.340 -0.000 0.000 0.208 93 R C 0.583 176.936 176.300 0.089 0.000 0.914 93 R CA -0.349 55.878 56.100 0.212 0.000 1.060 93 R CB -0.775 29.611 30.300 0.143 0.000 1.015 93 R HN 0.133 nan 8.270 nan 0.000 0.498 94 Y N 0.964 121.280 120.300 0.026 0.000 2.442 94 Y HA 0.119 4.669 4.550 -0.000 0.000 0.330 94 Y C -0.570 175.370 175.900 0.066 0.000 1.129 94 Y CA -0.344 57.755 58.100 -0.001 0.000 1.365 94 Y CB 0.259 38.742 38.460 0.039 0.000 1.233 94 Y HN -0.016 nan 8.280 nan 0.000 0.529 95 N N 7.761 126.113 118.700 -0.581 0.000 2.690 95 N HA 0.073 4.813 4.740 -0.000 0.000 0.255 95 N C -0.312 174.813 175.510 -0.640 0.000 1.195 95 N CA -0.745 51.977 53.050 -0.545 0.000 0.790 95 N CB 0.305 38.596 38.487 -0.328 0.000 1.216 95 N HN 0.853 nan 8.380 nan 0.000 0.528 96 W N 3.895 124.682 121.300 -0.854 0.000 3.061 96 W HA -0.077 4.583 4.660 -0.000 0.000 0.314 96 W C 0.809 177.173 176.519 -0.259 0.000 1.249 96 W CA -0.103 56.964 57.345 -0.463 0.000 1.572 96 W CB -1.343 27.982 29.460 -0.225 0.000 0.974 96 W HN 0.663 nan 8.180 nan 0.000 0.649 97 E N 2.815 122.797 120.200 -0.364 0.000 3.019 97 E HA -0.430 3.920 4.350 -0.000 0.000 0.199 97 E C 1.370 177.834 176.600 -0.227 0.000 0.940 97 E CA 3.800 60.043 56.400 -0.262 0.000 1.749 97 E CB -1.056 28.502 29.700 -0.237 0.000 1.685 97 E HN 0.534 nan 8.360 nan 0.000 0.404 98 N N -1.645 116.921 118.700 -0.223 0.000 1.926 98 N HA 0.017 4.757 4.740 -0.000 0.000 0.221 98 N C 0.257 175.622 175.510 -0.242 0.000 1.410 98 N CA 0.766 53.669 53.050 -0.246 0.000 0.711 98 N CB -0.400 37.953 38.487 -0.224 0.000 1.126 98 N HN 0.414 nan 8.380 nan 0.000 0.546 99 L N -0.101 121.050 121.223 -0.120 0.000 4.613 99 L HA -0.188 4.151 4.340 -0.000 0.000 0.409 99 L C -0.484 176.458 176.870 0.119 0.000 1.100 99 L CA 0.850 55.730 54.840 0.066 0.000 1.029 99 L CB -1.573 40.430 42.059 -0.093 0.000 2.137 99 L HN 0.225 nan 8.230 nan 0.000 0.713 100 D N 1.549 121.973 120.400 0.039 0.000 2.399 100 D HA 0.205 4.845 4.640 -0.000 0.000 0.241 100 D C 0.909 177.239 176.300 0.050 0.000 1.133 100 D CA 0.356 54.378 54.000 0.037 0.000 0.890 100 D CB 0.499 41.283 40.800 -0.026 0.000 1.201 100 D HN 0.184 nan 8.370 nan 0.000 0.432 101 R N 1.218 121.703 120.500 -0.025 0.000 3.422 101 R HA -0.214 4.126 4.340 -0.000 0.000 0.267 101 R C -0.632 175.617 176.300 -0.085 0.000 1.074 101 R CA 0.440 56.431 56.100 -0.182 0.000 0.718 101 R CB -1.757 28.202 30.300 -0.569 0.000 1.157 101 R HN 0.389 nan 8.270 nan 0.000 0.440 102 D N 1.386 121.808 120.400 0.037 0.000 2.489 102 D HA 0.332 4.972 4.640 -0.000 0.000 0.237 102 D C -0.073 176.196 176.300 -0.051 0.000 1.212 102 D CA 0.351 54.350 54.000 -0.003 0.000 1.058 102 D CB 0.098 41.007 40.800 0.181 0.000 1.098 102 D HN 0.390 nan 8.370 nan 0.000 0.509 103 I N 1.055 121.532 120.570 -0.155 0.000 2.918 103 I HA 0.665 4.835 4.170 -0.000 0.000 0.301 103 I C -1.884 174.201 176.117 -0.054 0.000 1.312 103 I CA -0.607 60.660 61.300 -0.055 0.000 1.007 103 I CB 1.766 39.767 38.000 0.001 0.000 1.281 103 I HN 0.301 nan 8.210 nan 0.000 0.440 104 A N 6.528 129.438 122.820 0.150 0.000 2.604 104 A HA 0.784 5.104 4.320 -0.000 0.000 0.295 104 A C -2.225 175.620 177.584 0.436 0.000 1.067 104 A CA -0.515 51.709 52.037 0.312 0.000 0.683 104 A CB 1.686 20.770 19.000 0.140 0.000 1.281 104 A HN 0.601 nan 8.150 nan 0.000 0.407 105 L N 1.174 122.730 121.223 0.555 0.000 2.346 105 L HA 0.713 5.053 4.340 -0.000 0.000 0.274 105 L C -0.555 176.599 176.870 0.473 0.000 1.007 105 L CA -0.390 54.764 54.840 0.522 0.000 0.818 105 L CB 2.045 44.406 42.059 0.503 0.000 1.284 105 L HN 0.771 nan 8.230 nan 0.000 0.424 106 M N 3.370 123.210 119.600 0.401 0.000 2.263 106 M HA 0.402 4.882 4.480 -0.000 0.000 0.295 106 M C -0.829 175.470 176.300 -0.001 0.000 1.028 106 M CA -0.497 54.898 55.300 0.157 0.000 0.921 106 M CB 2.555 35.207 32.600 0.086 0.000 1.601 106 M HN 0.372 nan 8.290 nan 0.000 0.440 107 K N 3.665 123.886 120.400 -0.298 0.000 2.156 107 K HA 0.645 4.965 4.320 -0.000 0.000 0.271 107 K C -1.271 175.105 176.600 -0.374 0.000 0.995 107 K CA -0.511 55.352 56.287 -0.707 0.000 0.890 107 K CB 1.117 33.068 32.500 -0.915 0.000 1.073 107 K HN 0.713 nan 8.250 nan 0.000 0.454 108 L N 4.698 125.719 121.223 -0.335 0.000 2.375 108 L HA 0.206 4.546 4.340 -0.000 0.000 0.271 108 L C 1.429 178.201 176.870 -0.164 0.000 1.107 108 L CA -0.402 54.329 54.840 -0.181 0.000 0.806 108 L CB 1.072 43.061 42.059 -0.116 0.000 1.146 108 L HN 0.743 nan 8.230 nan 0.000 0.447 109 K N 1.537 121.871 120.400 -0.110 0.000 2.063 109 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 109 K C 0.152 176.707 176.600 -0.075 0.000 1.048 109 K CA 1.486 57.721 56.287 -0.086 0.000 0.928 109 K CB 0.004 32.468 32.500 -0.061 0.000 0.713 109 K HN 0.551 nan 8.250 nan 0.000 0.442 110 K N 0.453 120.812 120.400 -0.068 0.000 2.464 110 K HA 0.381 4.700 4.320 -0.000 0.000 0.253 110 K C -3.122 173.439 176.600 -0.064 0.000 0.933 110 K CA -2.168 54.083 56.287 -0.059 0.000 0.801 110 K CB 1.843 34.316 32.500 -0.044 0.000 1.271 110 K HN -0.331 nan 8.250 nan 0.000 0.430 111 P HA -0.099 nan 4.420 nan 0.000 0.266 111 P C -0.568 176.675 177.300 -0.096 0.000 1.193 111 P CA -0.505 62.545 63.100 -0.083 0.000 0.770 111 P CB 0.508 32.153 31.700 -0.092 0.000 0.836 112 V N -0.553 119.294 119.914 -0.113 0.000 2.612 112 V HA 0.804 4.923 4.120 -0.000 0.000 0.301 112 V C -0.091 175.851 176.094 -0.253 0.000 1.046 112 V CA -1.332 60.908 62.300 -0.100 0.000 0.946 112 V CB 1.316 33.145 31.823 0.011 0.000 1.003 112 V HN 0.599 nan 8.190 nan 0.000 0.459 113 A N 3.973 126.698 122.820 -0.158 0.000 2.366 113 A HA 0.736 5.055 4.320 -0.000 0.000 0.272 113 A C -0.370 177.190 177.584 -0.040 0.000 1.135 113 A CA -0.315 51.609 52.037 -0.189 0.000 0.804 113 A CB -0.223 18.738 19.000 -0.066 0.000 1.064 113 A HN 0.689 nan 8.150 nan 0.000 0.499 114 F N 1.608 121.600 119.950 0.069 0.000 2.406 114 F HA 0.557 5.084 4.527 -0.000 0.000 0.327 114 F C 1.285 177.138 175.800 0.087 0.000 1.153 114 F CA 0.078 58.135 58.000 0.096 0.000 1.218 114 F CB 1.055 40.134 39.000 0.132 0.000 1.215 114 F HN 0.767 nan 8.300 nan 0.000 0.570 115 S N -0.988 114.890 115.700 0.297 0.000 2.800 115 S HA 0.304 4.773 4.470 -0.000 0.000 0.293 115 S C -0.080 174.516 174.600 -0.007 0.000 1.209 115 S CA -0.792 57.493 58.200 0.141 0.000 0.884 115 S CB 1.117 64.423 63.200 0.177 0.000 1.244 115 S HN 0.430 nan 8.310 nan 0.000 0.540 116 D N -0.057 120.209 120.400 -0.224 0.000 2.350 116 D HA 0.036 4.676 4.640 -0.000 0.000 0.216 116 D C 0.515 176.430 176.300 -0.641 0.000 0.968 116 D CA 1.334 55.029 54.000 -0.509 0.000 0.894 116 D CB -0.197 40.147 40.800 -0.759 0.000 0.909 116 D HN 0.578 nan 8.370 nan 0.000 0.520 117 Y N -0.396 119.884 120.300 -0.032 0.000 2.430 117 Y HA 0.350 4.900 4.550 -0.000 0.000 0.248 117 Y C 0.864 176.753 175.900 -0.019 0.000 1.108 117 Y CA -0.198 57.870 58.100 -0.053 0.000 1.264 117 Y CB 0.981 39.416 38.460 -0.041 0.000 1.172 117 Y HN -0.210 nan 8.280 nan 0.000 0.520 118 I N 0.336 121.002 120.570 0.161 0.000 2.478 118 I HA 0.387 4.556 4.170 -0.000 0.000 0.287 118 I C -1.299 174.944 176.117 0.211 0.000 1.042 118 I CA -0.592 60.827 61.300 0.198 0.000 1.067 118 I CB 1.785 39.951 38.000 0.276 0.000 1.233 118 I HN 0.029 nan 8.210 nan 0.000 0.431 119 H N 7.074 126.124 119.070 -0.033 0.000 3.123 119 H HA 0.368 4.923 4.556 -0.000 0.000 0.346 119 H C -2.953 172.358 175.328 -0.029 0.000 1.138 119 H CA -0.861 55.047 56.048 -0.233 0.000 1.273 119 H CB 2.965 32.630 29.762 -0.161 0.000 1.926 119 H HN 0.218 nan 8.280 nan 0.000 0.524 120 P HA 0.139 nan 4.420 nan 0.000 0.274 120 P C -0.647 176.674 177.300 0.035 0.000 1.231 120 P CA -0.319 62.707 63.100 -0.123 0.000 0.790 120 P CB 1.872 33.418 31.700 -0.257 0.000 0.951 121 V N 2.295 122.171 119.914 -0.063 0.000 2.966 121 V HA 0.324 4.444 4.120 -0.000 0.000 0.317 121 V C -0.129 175.773 176.094 -0.320 0.000 1.070 121 V CA -0.506 61.498 62.300 -0.493 0.000 1.008 121 V CB 1.426 32.586 31.823 -1.105 0.000 1.070 121 V HN 0.701 nan 8.190 nan 0.000 0.457 122 C N 4.705 123.759 119.300 -0.410 0.000 2.443 122 C HA 0.552 5.012 4.460 -0.000 0.000 0.369 122 C C 0.126 175.043 174.990 -0.122 0.000 1.241 122 C CA -0.812 58.007 59.018 -0.330 0.000 2.413 122 C CB 0.286 27.579 27.740 -0.744 0.000 2.451 122 C HN 0.748 nan 8.230 nan 0.000 0.595 123 L N 3.697 124.956 121.223 0.061 0.000 2.331 123 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 123 L C -1.911 175.183 176.870 0.374 0.000 1.022 123 L CA -1.459 53.496 54.840 0.191 0.000 0.812 123 L CB 1.551 43.692 42.059 0.137 0.000 1.257 123 L HN 0.468 nan 8.230 nan 0.000 0.435 124 P HA 0.076 nan 4.420 nan 0.000 0.271 124 P C -1.530 175.873 177.300 0.171 0.000 1.216 124 P CA -0.305 62.902 63.100 0.180 0.000 0.776 124 P CB 0.796 32.530 31.700 0.056 0.000 0.881 125 D N 0.822 121.223 120.400 0.002 0.000 2.326 125 D HA 0.249 4.889 4.640 -0.000 0.000 0.251 125 D C 1.399 177.648 176.300 -0.085 0.000 1.023 125 D CA -0.964 53.068 54.000 0.052 0.000 0.966 125 D CB 1.100 41.911 40.800 0.018 0.000 1.156 125 D HN 0.139 nan 8.370 nan 0.000 0.494 126 R N 0.279 120.788 120.500 0.015 0.000 2.133 126 R HA -0.234 4.106 4.340 -0.000 0.000 0.245 126 R C 1.583 177.730 176.300 -0.256 0.000 1.137 126 R CA 1.879 57.909 56.100 -0.118 0.000 0.947 126 R CB -0.532 29.794 30.300 0.043 0.000 0.865 126 R HN 0.568 nan 8.270 nan 0.000 0.437 127 E N 0.228 120.327 120.200 -0.168 0.000 2.072 127 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 127 E C 0.459 176.915 176.600 -0.239 0.000 0.985 127 E CA 0.945 57.242 56.400 -0.173 0.000 0.801 127 E CB -0.218 29.412 29.700 -0.117 0.000 0.750 127 E HN 0.166 nan 8.360 nan 0.000 0.452 128 T N 1.562 115.933 114.554 -0.304 0.000 2.793 128 T HA 0.146 4.496 4.350 -0.000 0.000 0.289 128 T C 0.895 175.367 174.700 -0.380 0.000 0.956 128 T CA 0.525 62.388 62.100 -0.396 0.000 1.177 128 T CB 0.106 68.564 68.868 -0.684 0.000 0.897 128 T HN 0.225 nan 8.240 nan 0.000 0.533 129 L N 1.281 122.423 121.223 -0.135 0.000 2.208 129 L HA -0.132 4.208 4.340 -0.000 0.000 0.478 129 L C 0.563 177.314 176.870 -0.198 0.000 0.724 129 L CA 0.230 55.039 54.840 -0.051 0.000 2.975 129 L CB -0.900 41.110 42.059 -0.081 0.000 0.837 129 L HN 0.500 nan 8.230 nan 0.000 0.703 130 L N 3.424 124.458 121.223 -0.315 0.000 2.416 130 L HA 0.192 4.532 4.340 -0.000 0.000 0.243 130 L C 0.163 176.766 176.870 -0.444 0.000 1.373 130 L CA 1.187 55.789 54.840 -0.397 0.000 1.227 130 L CB -0.329 41.513 42.059 -0.361 0.000 1.428 130 L HN 0.246 nan 8.230 nan 0.000 0.425 131 Q N 0.784 120.218 119.800 -0.610 0.000 2.372 131 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 131 Q C -0.177 175.535 176.000 -0.479 0.000 1.078 131 Q CA -0.626 54.761 55.803 -0.693 0.000 0.806 131 Q CB 2.523 30.515 28.738 -1.244 0.000 1.332 131 Q HN 0.397 nan 8.270 nan 0.000 0.435 132 A N 0.467 123.113 122.820 -0.290 0.000 2.546 132 A HA 0.434 4.754 4.320 -0.000 0.000 0.243 132 A C 1.217 178.778 177.584 -0.038 0.000 1.063 132 A CA 1.342 53.288 52.037 -0.151 0.000 0.757 132 A CB -0.515 18.413 19.000 -0.120 0.000 0.991 132 A HN 1.090 nan 8.150 nan 0.000 0.503 133 G N 0.935 109.751 108.800 0.028 0.000 2.279 133 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.223 133 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.223 133 G C 0.064 175.092 174.900 0.212 0.000 1.015 133 G CA 0.199 45.368 45.100 0.115 0.000 0.621 133 G HN 0.759 nan 8.290 nan 0.000 0.506 134 Y N 2.416 122.677 120.300 -0.065 0.000 2.442 134 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 134 Y C 1.204 177.085 175.900 -0.032 0.000 1.129 134 Y CA -0.452 57.613 58.100 -0.057 0.000 1.365 134 Y CB 0.590 39.001 38.460 -0.082 0.000 1.233 134 Y HN 0.122 nan 8.280 nan 0.000 0.529 135 K N 2.313 122.750 120.400 0.062 0.000 2.172 135 K HA 0.579 4.899 4.320 -0.000 0.000 0.276 135 K C 0.444 177.041 176.600 -0.005 0.000 1.013 135 K CA -0.420 55.882 56.287 0.026 0.000 0.913 135 K CB 1.166 33.660 32.500 -0.010 0.000 1.055 135 K HN 0.858 nan 8.250 nan 0.000 0.461 136 G N 1.398 110.139 108.800 -0.099 0.000 2.932 136 G HA2 0.528 4.488 3.960 -0.000 0.000 0.283 136 G HA3 0.528 4.488 3.960 -0.000 0.000 0.283 136 G C -1.290 173.255 174.900 -0.592 0.000 1.336 136 G CA -0.648 44.119 45.100 -0.556 0.000 1.056 136 G HN 0.533 nan 8.290 nan 0.000 0.522 137 R N -0.658 119.444 120.500 -0.663 0.000 2.561 137 R HA 0.608 4.948 4.340 -0.000 0.000 0.297 137 R C -1.686 174.422 176.300 -0.320 0.000 0.969 137 R CA -0.430 55.479 56.100 -0.319 0.000 0.879 137 R CB 2.133 32.394 30.300 -0.066 0.000 1.178 137 R HN 0.334 nan 8.270 nan 0.000 0.445 138 V N 3.089 122.918 119.914 -0.141 0.000 2.555 138 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 138 V C -0.238 175.860 176.094 0.007 0.000 1.038 138 V CA -0.636 61.672 62.300 0.014 0.000 0.887 138 V CB 1.954 33.882 31.823 0.175 0.000 0.991 138 V HN 0.997 nan 8.190 nan 0.000 0.434 139 T N 0.420 114.982 114.554 0.013 0.000 2.906 139 T HA 0.964 5.314 4.350 -0.000 0.000 0.295 139 T C -0.201 174.440 174.700 -0.099 0.000 1.061 139 T CA -0.333 61.717 62.100 -0.083 0.000 1.000 139 T CB 2.147 70.934 68.868 -0.135 0.000 1.103 139 T HN 1.455 nan 8.240 nan 0.000 0.486 140 G N -0.255 108.402 108.800 -0.239 0.000 2.328 140 G HA2 0.399 4.359 3.960 -0.000 0.000 0.295 140 G HA3 0.399 4.359 3.960 -0.000 0.000 0.295 140 G C -1.241 173.496 174.900 -0.271 0.000 1.413 140 G CA -0.838 44.142 45.100 -0.201 0.000 0.817 140 G HN 0.664 nan 8.290 nan 0.000 0.546 141 W N 1.121 122.443 121.300 0.038 0.000 3.102 141 W HA 0.363 5.023 4.660 -0.000 0.000 0.401 141 W C 1.161 177.701 176.519 0.035 0.000 1.070 141 W CA -0.089 57.269 57.345 0.022 0.000 1.921 141 W CB 0.822 30.294 29.460 0.020 0.000 1.118 141 W HN 0.828 nan 8.180 nan 0.000 0.647 142 G N 1.521 110.443 108.800 0.202 0.000 2.631 142 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.271 142 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.271 142 G C 0.333 175.302 174.900 0.115 0.000 1.302 142 G CA -0.423 44.767 45.100 0.151 0.000 1.002 142 G HN -0.080 nan 8.290 nan 0.000 0.519 143 N N -0.609 118.148 118.700 0.095 0.000 2.441 143 N HA 0.027 4.766 4.740 -0.000 0.000 0.251 143 N C 1.311 176.858 175.510 0.063 0.000 1.242 143 N CA -0.152 52.943 53.050 0.075 0.000 0.898 143 N CB 1.209 39.735 38.487 0.066 0.000 1.100 143 N HN 0.328 nan 8.380 nan 0.000 0.443 144 L N 0.237 121.492 121.223 0.053 0.000 2.509 144 L HA 0.122 4.462 4.340 -0.000 0.000 0.222 144 L C 0.468 177.362 176.870 0.040 0.000 1.123 144 L CA 0.870 55.736 54.840 0.043 0.000 0.856 144 L CB -0.087 41.994 42.059 0.037 0.000 0.985 144 L HN 0.361 nan 8.230 nan 0.000 0.456 145 K N -0.890 119.534 120.400 0.041 0.000 2.533 145 K HA 0.167 4.487 4.320 -0.000 0.000 0.272 145 K C -0.109 176.514 176.600 0.039 0.000 0.985 145 K CA -0.642 55.667 56.287 0.037 0.000 0.876 145 K CB 2.029 34.548 32.500 0.031 0.000 1.452 145 K HN -0.256 nan 8.250 nan 0.000 0.439 146 E N 1.107 121.329 120.200 0.036 0.000 2.515 146 E HA -0.108 4.242 4.350 -0.000 0.000 0.201 146 E C 0.571 177.192 176.600 0.034 0.000 1.071 146 E CA 0.642 57.064 56.400 0.037 0.000 0.880 146 E CB -0.210 29.510 29.700 0.033 0.000 0.828 146 E HN 0.557 nan 8.360 nan 0.000 0.540 147 V N -0.932 118.989 119.914 0.012 0.000 0.618 147 V HA -0.437 3.683 4.120 -0.000 0.000 0.092 147 V C 1.515 177.617 176.094 0.013 0.000 1.613 147 V CA 1.999 64.305 62.300 0.011 0.000 3.321 147 V CB -2.286 29.544 31.823 0.011 0.000 0.596 147 V HN 0.518 nan 8.190 nan 0.000 0.609 148 G N 0.673 109.482 108.800 0.014 0.000 2.683 148 G HA2 0.440 4.400 3.960 -0.000 0.000 0.260 148 G HA3 0.440 4.400 3.960 -0.000 0.000 0.260 148 G C -0.325 174.586 174.900 0.018 0.000 1.238 148 G CA -0.042 45.068 45.100 0.016 0.000 0.934 148 G HN 0.686 nan 8.290 nan 0.000 0.534 149 K N -0.374 120.038 120.400 0.021 0.000 2.545 149 K HA 0.425 4.745 4.320 -0.000 0.000 0.252 149 K C 0.443 177.060 176.600 0.028 0.000 0.948 149 K CA -0.474 55.827 56.287 0.024 0.000 0.827 149 K CB 2.055 34.569 32.500 0.023 0.000 1.128 149 K HN 0.509 nan 8.250 nan 0.000 0.429 150 G N 2.191 111.011 108.800 0.033 0.000 3.159 150 G HA2 0.009 3.969 3.960 -0.000 0.000 0.232 150 G HA3 0.009 3.969 3.960 -0.000 0.000 0.232 150 G C 0.004 174.934 174.900 0.049 0.000 1.116 150 G CA 0.124 45.247 45.100 0.039 0.000 0.767 150 G HN 0.443 nan 8.290 nan 0.000 0.547 151 Q N 1.198 121.028 119.800 0.050 0.000 2.340 151 Q HA 0.346 4.686 4.340 -0.000 0.000 0.268 151 Q C -2.606 173.434 176.000 0.066 0.000 1.031 151 Q CA -2.021 53.822 55.803 0.066 0.000 0.804 151 Q CB 2.902 31.679 28.738 0.065 0.000 1.286 151 Q HN 0.092 nan 8.270 nan 0.000 0.448 152 P HA -0.002 nan 4.420 nan 0.000 0.274 152 P C 0.110 177.464 177.300 0.089 0.000 1.231 152 P CA -0.142 63.003 63.100 0.075 0.000 0.790 152 P CB 1.397 33.140 31.700 0.072 0.000 0.951 153 S N 1.074 116.806 115.700 0.053 0.000 2.446 153 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 153 S C 0.997 175.623 174.600 0.044 0.000 1.016 153 S CA 0.528 58.754 58.200 0.042 0.000 0.943 153 S CB -0.720 62.493 63.200 0.021 0.000 0.786 153 S HN 0.517 nan 8.310 nan 0.000 0.508 154 V N -1.833 118.089 119.914 0.014 0.000 3.130 154 V HA 0.709 4.828 4.120 -0.000 0.000 0.310 154 V C -0.372 175.646 176.094 -0.125 0.000 1.158 154 V CA -1.646 60.597 62.300 -0.096 0.000 1.029 154 V CB 1.189 32.768 31.823 -0.407 0.000 1.057 154 V HN 0.246 nan 8.190 nan 0.000 0.436 155 L N 2.637 123.673 121.223 -0.311 0.000 2.615 155 L HA 0.247 4.587 4.340 -0.000 0.000 0.284 155 L C 0.219 176.846 176.870 -0.405 0.000 1.237 155 L CA 1.281 55.694 54.840 -0.713 0.000 0.905 155 L CB -0.089 41.533 42.059 -0.729 0.000 1.149 155 L HN 0.848 nan 8.230 nan 0.000 0.499 156 Q N 3.787 123.361 119.800 -0.376 0.000 2.248 156 Q HA 0.647 4.987 4.340 -0.000 0.000 0.263 156 Q C -1.077 174.820 176.000 -0.172 0.000 1.007 156 Q CA -0.543 55.144 55.803 -0.193 0.000 0.877 156 Q CB 2.295 30.967 28.738 -0.110 0.000 1.315 156 Q HN 0.585 nan 8.270 nan 0.000 0.454 157 V N 0.706 120.560 119.914 -0.099 0.000 2.971 157 V HA 0.781 4.901 4.120 -0.000 0.000 0.309 157 V C -1.654 174.424 176.094 -0.025 0.000 1.130 157 V CA -0.651 61.604 62.300 -0.075 0.000 0.964 157 V CB 2.386 34.157 31.823 -0.087 0.000 1.029 157 V HN 0.523 nan 8.190 nan 0.000 0.427 158 V N 5.644 125.553 119.914 -0.007 0.000 2.969 158 V HA 0.657 4.777 4.120 -0.000 0.000 0.304 158 V C -1.401 174.705 176.094 0.020 0.000 1.192 158 V CA -0.656 61.663 62.300 0.031 0.000 0.962 158 V CB 2.654 34.515 31.823 0.064 0.000 1.045 158 V HN 0.995 nan 8.190 nan 0.000 0.428 159 N N 6.007 124.737 118.700 0.049 0.000 2.419 159 N HA 0.710 5.450 4.740 -0.000 0.000 0.277 159 N C -1.163 174.367 175.510 0.033 0.000 1.006 159 N CA -0.132 52.931 53.050 0.021 0.000 0.923 159 N CB 1.696 40.214 38.487 0.053 0.000 1.140 159 N HN 0.601 nan 8.380 nan 0.000 0.488 160 L N 2.761 123.954 121.223 -0.051 0.000 2.401 160 L HA 0.588 4.927 4.340 -0.000 0.000 0.266 160 L C -2.391 174.413 176.870 -0.109 0.000 0.991 160 L CA -1.918 52.838 54.840 -0.140 0.000 0.818 160 L CB 3.077 45.136 42.059 0.000 0.000 1.321 160 L HN 0.257 nan 8.230 nan 0.000 0.413 161 P HA 0.276 nan 4.420 nan 0.000 0.284 161 P C -0.426 176.853 177.300 -0.034 0.000 1.253 161 P CA -0.306 62.727 63.100 -0.112 0.000 0.800 161 P CB 1.363 32.956 31.700 -0.179 0.000 0.961 162 I N 1.824 122.402 120.570 0.013 0.000 2.754 162 I HA 0.074 4.243 4.170 -0.000 0.000 0.285 162 I C 0.534 176.588 176.117 -0.105 0.000 1.166 162 I CA -0.077 61.183 61.300 -0.066 0.000 1.417 162 I CB 0.607 38.506 38.000 -0.169 0.000 1.382 162 I HN 0.067 nan 8.210 nan 0.000 0.588 163 V N 4.591 124.413 119.914 -0.153 0.000 2.628 163 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 163 V C -0.390 175.586 176.094 -0.197 0.000 1.045 163 V CA -0.952 61.215 62.300 -0.222 0.000 0.905 163 V CB 1.815 33.375 31.823 -0.437 0.000 0.997 163 V HN 0.648 nan 8.190 nan 0.000 0.436 164 E N 2.809 122.908 120.200 -0.170 0.000 2.452 164 E HA 0.083 4.433 4.350 -0.000 0.000 0.261 164 E C 1.036 177.567 176.600 -0.115 0.000 0.987 164 E CA 0.084 56.410 56.400 -0.123 0.000 0.926 164 E CB 0.282 29.926 29.700 -0.093 0.000 0.934 164 E HN 0.402 nan 8.360 nan 0.000 0.452 165 R N 3.381 123.843 120.500 -0.064 0.000 2.117 165 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 165 R C -0.786 175.508 176.300 -0.009 0.000 1.143 165 R CA 1.452 57.540 56.100 -0.019 0.000 0.968 165 R CB -1.247 29.063 30.300 0.016 0.000 0.863 165 R HN 0.482 nan 8.270 nan 0.000 0.444 166 P HA -0.104 nan 4.420 nan 0.000 0.217 166 P C 1.390 178.685 177.300 -0.008 0.000 1.150 166 P CA 1.012 64.111 63.100 -0.002 0.000 0.832 166 P CB 0.081 31.776 31.700 -0.008 0.000 0.787 167 V N -0.869 119.010 119.914 -0.059 0.000 2.453 167 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 167 V C 2.456 178.487 176.094 -0.105 0.000 1.048 167 V CA 1.785 64.029 62.300 -0.092 0.000 1.049 167 V CB -1.399 30.306 31.823 -0.197 0.000 0.672 167 V HN 0.202 nan 8.190 nan 0.000 0.457 168 c N -0.176 118.341 118.600 -0.138 0.000 2.429 168 c HA -0.167 4.403 4.570 -0.000 0.000 0.277 168 c C 2.766 176.970 174.090 0.189 0.000 1.262 168 c CA 1.382 57.686 56.329 -0.041 0.000 1.733 168 c CB -0.903 41.571 42.510 -0.060 0.000 2.010 168 c HN 0.599 nan 8.230 nan 0.000 0.483 169 K N 0.875 121.357 120.400 0.136 0.000 2.026 169 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 169 K C 0.992 177.675 176.600 0.138 0.000 1.048 169 K CA 1.743 58.119 56.287 0.149 0.000 0.929 169 K CB -0.231 32.328 32.500 0.097 0.000 0.713 169 K HN 0.369 nan 8.250 nan 0.000 0.439 170 D N 0.127 120.592 120.400 0.110 0.000 2.352 170 D HA -0.051 4.589 4.640 -0.000 0.000 0.232 170 D C 1.317 177.706 176.300 0.147 0.000 1.055 170 D CA 0.599 54.663 54.000 0.107 0.000 0.891 170 D CB 0.457 41.305 40.800 0.081 0.000 0.897 170 D HN 0.310 nan 8.370 nan 0.000 0.529 171 S N -1.744 114.081 115.700 0.207 0.000 2.502 171 S HA 0.075 4.544 4.470 -0.000 0.000 0.215 171 S C 0.914 175.660 174.600 0.244 0.000 1.009 171 S CA -0.145 58.216 58.200 0.268 0.000 0.908 171 S CB 0.799 64.263 63.200 0.439 0.000 0.801 171 S HN 0.078 nan 8.310 nan 0.000 0.505 172 T N 0.026 114.718 114.554 0.230 0.000 2.894 172 T HA 0.492 4.842 4.350 -0.000 0.000 0.309 172 T C -0.214 174.561 174.700 0.125 0.000 1.208 172 T CA -0.741 61.475 62.100 0.193 0.000 1.016 172 T CB 1.569 70.594 68.868 0.261 0.000 1.192 172 T HN -0.052 nan 8.240 nan 0.000 0.491 173 R N 1.645 122.191 120.500 0.078 0.000 2.297 173 R HA 0.246 4.585 4.340 -0.000 0.000 0.197 173 R C 0.710 177.011 176.300 0.001 0.000 0.943 173 R CA 0.005 56.126 56.100 0.036 0.000 1.038 173 R CB -0.195 30.116 30.300 0.018 0.000 0.957 173 R HN 0.550 nan 8.270 nan 0.000 0.484 174 I N 2.643 123.207 120.570 -0.011 0.000 2.779 174 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 174 I C 0.900 176.987 176.117 -0.050 0.000 1.134 174 I CA -0.272 60.963 61.300 -0.107 0.000 1.398 174 I CB 0.407 38.242 38.000 -0.276 0.000 1.404 174 I HN 0.029 nan 8.210 nan 0.000 0.587 175 R N 5.370 125.819 120.500 -0.085 0.000 2.340 175 R HA 0.569 4.909 4.340 -0.000 0.000 0.300 175 R C -0.921 175.389 176.300 0.016 0.000 1.069 175 R CA -0.302 55.783 56.100 -0.026 0.000 0.984 175 R CB 0.363 30.636 30.300 -0.045 0.000 1.003 175 R HN 0.420 nan 8.270 nan 0.000 0.459 176 I N 3.368 123.992 120.570 0.089 0.000 2.336 176 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 176 I C 0.646 176.844 176.117 0.134 0.000 0.991 176 I CA -0.633 60.770 61.300 0.170 0.000 1.227 176 I CB 1.895 40.053 38.000 0.265 0.000 1.366 176 I HN 0.887 nan 8.210 nan 0.000 0.466 177 T N -0.098 114.541 114.554 0.143 0.000 2.922 177 T HA 0.271 4.621 4.350 -0.000 0.000 0.281 177 T C 0.587 175.358 174.700 0.118 0.000 1.005 177 T CA -0.730 61.429 62.100 0.098 0.000 0.982 177 T CB 1.526 70.432 68.868 0.063 0.000 1.158 177 T HN 0.455 nan 8.240 nan 0.000 0.566 178 D N 0.353 120.796 120.400 0.072 0.000 2.348 178 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 178 D C 1.070 177.404 176.300 0.057 0.000 0.970 178 D CA 0.510 54.543 54.000 0.056 0.000 0.889 178 D CB -0.096 40.706 40.800 0.003 0.000 0.912 178 D HN 0.469 nan 8.370 nan 0.000 0.524 179 N N 0.546 119.296 118.700 0.083 0.000 2.383 179 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 179 N C 0.553 176.201 175.510 0.230 0.000 1.141 179 N CA 0.201 53.317 53.050 0.110 0.000 0.851 179 N CB 0.479 38.992 38.487 0.044 0.000 0.976 179 N HN 0.414 nan 8.380 nan 0.000 0.465 180 M N -1.024 118.740 119.600 0.273 0.000 2.531 180 M HA 0.592 5.072 4.480 -0.000 0.000 0.286 180 M C -1.494 175.010 176.300 0.340 0.000 1.232 180 M CA -1.104 54.363 55.300 0.277 0.000 0.877 180 M CB 2.403 35.178 32.600 0.291 0.000 1.726 180 M HN -0.149 nan 8.290 nan 0.000 0.463 181 F N 0.338 120.367 119.950 0.133 0.000 2.629 181 F HA 0.923 5.450 4.527 -0.000 0.000 0.316 181 F C -1.102 174.589 175.800 -0.182 0.000 1.081 181 F CA -1.181 56.803 58.000 -0.027 0.000 0.954 181 F CB 1.039 39.960 39.000 -0.131 0.000 1.337 181 F HN 1.072 nan 8.300 nan 0.000 0.474 182 c N 1.809 120.331 118.600 -0.130 0.000 2.614 182 c HA 1.020 5.590 4.570 -0.000 0.000 0.320 182 c C -0.580 173.419 174.090 -0.152 0.000 1.200 182 c CA -0.021 56.025 56.329 -0.471 0.000 1.700 182 c CB 0.688 42.521 42.510 -1.130 0.000 2.275 182 c HN 1.523 nan 8.230 nan 0.000 0.492 183 A N 1.836 124.620 122.820 -0.059 0.000 2.486 183 A HA 0.745 5.065 4.320 -0.000 0.000 0.300 183 A C -1.484 176.189 177.584 0.148 0.000 1.048 183 A CA -0.454 51.604 52.037 0.035 0.000 0.696 183 A CB 0.671 19.697 19.000 0.044 0.000 1.278 183 A HN 0.906 nan 8.150 nan 0.000 0.405 184 Y N 1.284 121.695 120.300 0.185 0.000 2.314 184 Y HA 0.239 4.789 4.550 -0.000 0.000 0.334 184 Y C 1.613 177.636 175.900 0.205 0.000 1.266 184 Y CA -0.019 58.177 58.100 0.161 0.000 1.391 184 Y CB 0.890 39.402 38.460 0.086 0.000 1.306 184 Y HN 0.635 nan 8.280 nan 0.000 0.558 185 K N 1.131 121.761 120.400 0.384 0.000 2.365 185 K HA 0.009 4.329 4.320 -0.000 0.000 0.197 185 K C 0.101 176.805 176.600 0.172 0.000 1.042 185 K CA 0.344 56.812 56.287 0.301 0.000 0.987 185 K CB -0.169 32.474 32.500 0.238 0.000 0.779 185 K HN 0.691 nan 8.250 nan 0.000 0.484 186 K N 1.296 121.502 120.400 -0.324 0.000 2.406 186 K HA -0.276 4.044 4.320 -0.000 0.000 0.443 186 K C 0.505 176.857 176.600 -0.414 0.000 2.139 186 K CA 1.346 57.335 56.287 -0.496 0.000 1.603 186 K CB -0.162 31.773 32.500 -0.942 0.000 0.989 186 K HN 0.373 nan 8.250 nan 0.000 0.477 187 R N -0.628 119.765 120.500 -0.178 0.000 2.929 187 R HA 0.806 5.146 4.340 -0.000 0.000 0.259 187 R C -0.416 176.012 176.300 0.214 0.000 1.141 187 R CA -0.784 55.376 56.100 0.099 0.000 0.991 187 R CB 1.615 31.941 30.300 0.044 0.000 1.287 187 R HN 0.934 nan 8.270 nan 0.000 0.450 188 G N 0.147 109.058 108.800 0.185 0.000 2.316 188 G HA2 0.314 4.274 3.960 -0.000 0.000 0.468 188 G HA3 0.314 4.274 3.960 -0.000 0.000 0.468 188 G C -2.104 172.882 174.900 0.145 0.000 1.523 188 G CA -0.129 45.066 45.100 0.159 0.000 0.972 188 G HN 0.783 nan 8.290 nan 0.000 0.667 189 D N -0.882 119.588 120.400 0.117 0.000 2.755 189 D HA 0.744 5.384 4.640 -0.000 0.000 0.277 189 D C 0.136 176.502 176.300 0.110 0.000 1.261 189 D CA 0.646 54.716 54.000 0.116 0.000 0.759 189 D CB 1.382 42.228 40.800 0.077 0.000 1.279 189 D HN 1.281 nan 8.370 nan 0.000 0.420 190 A N -0.073 122.816 122.820 0.116 0.000 2.252 190 A HA 0.807 5.127 4.320 -0.000 0.000 0.305 190 A C -0.126 177.499 177.584 0.068 0.000 1.097 190 A CA -0.191 51.906 52.037 0.099 0.000 0.849 190 A CB 0.932 19.994 19.000 0.103 0.000 1.142 190 A HN 0.688 nan 8.150 nan 0.000 0.499 191 c N -1.173 117.471 118.600 0.073 0.000 3.292 191 c HA 0.531 5.101 4.570 -0.000 0.000 0.369 191 c C -0.177 173.966 174.090 0.088 0.000 1.664 191 c CA -0.498 55.875 56.329 0.073 0.000 1.204 191 c CB 0.840 43.390 42.510 0.068 0.000 1.978 191 c HN 1.036 nan 8.230 nan 0.000 0.435 192 E N 0.177 120.430 120.200 0.088 0.000 2.558 192 E HA 0.335 4.685 4.350 -0.000 0.000 0.255 192 E C 1.019 177.683 176.600 0.107 0.000 0.968 192 E CA 1.568 58.027 56.400 0.099 0.000 0.939 192 E CB -0.027 29.723 29.700 0.083 0.000 0.921 192 E HN 1.404 nan 8.360 nan 0.000 0.477 193 G N 4.499 113.372 108.800 0.121 0.000 2.232 193 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.226 193 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.226 193 G C 0.617 175.607 174.900 0.150 0.000 0.996 193 G CA 0.248 45.426 45.100 0.130 0.000 0.626 193 G HN 0.669 nan 8.290 nan 0.000 0.509 194 D N 1.124 121.607 120.400 0.138 0.000 2.333 194 D HA 0.370 5.010 4.640 -0.000 0.000 0.208 194 D C 1.835 178.217 176.300 0.137 0.000 0.984 194 D CA 0.858 54.941 54.000 0.138 0.000 0.873 194 D CB -0.010 40.859 40.800 0.116 0.000 0.935 194 D HN 0.855 nan 8.370 nan 0.000 0.521 195 A N 0.128 123.029 122.820 0.134 0.000 2.587 195 A HA 0.329 4.648 4.320 -0.000 0.000 0.233 195 A C 1.628 179.260 177.584 0.079 0.000 1.049 195 A CA 1.128 53.239 52.037 0.124 0.000 0.754 195 A CB -0.085 19.011 19.000 0.160 0.000 0.977 195 A HN 0.396 nan 8.150 nan 0.000 0.509 196 G N 1.119 109.968 108.800 0.081 0.000 2.225 196 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.254 196 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.254 196 G C 1.015 176.005 174.900 0.150 0.000 0.988 196 G CA 0.603 45.756 45.100 0.088 0.000 0.625 196 G HN 2.067 nan 8.290 nan 0.000 0.527 197 G N 0.698 109.600 108.800 0.170 0.000 2.572 197 G HA2 0.623 4.583 3.960 -0.000 0.000 0.261 197 G HA3 0.623 4.583 3.960 -0.000 0.000 0.261 197 G C -2.057 172.981 174.900 0.230 0.000 1.197 197 G CA -0.306 44.910 45.100 0.193 0.000 0.870 197 G HN 0.358 nan 8.290 nan 0.000 0.548 198 P HA 0.342 nan 4.420 nan 0.000 0.290 198 P C -1.521 175.949 177.300 0.282 0.000 1.275 198 P CA -0.645 62.606 63.100 0.253 0.000 0.841 198 P CB 1.761 33.582 31.700 0.201 0.000 1.042 199 F N 4.262 124.305 119.950 0.155 0.000 2.347 199 F HA 0.394 4.921 4.527 -0.000 0.000 0.366 199 F C -0.606 175.258 175.800 0.106 0.000 1.107 199 F CA -0.665 57.388 58.000 0.088 0.000 1.058 199 F CB 0.700 39.677 39.000 -0.038 0.000 1.236 199 F HN 0.150 nan 8.300 nan 0.000 0.456 200 V N 4.400 124.272 119.914 -0.070 0.000 2.881 200 V HA 0.724 4.843 4.120 -0.000 0.000 0.316 200 V C -0.629 175.521 176.094 0.093 0.000 1.070 200 V CA -0.922 61.435 62.300 0.096 0.000 0.976 200 V CB 2.024 33.949 31.823 0.169 0.000 1.038 200 V HN 0.815 nan 8.190 nan 0.000 0.446 201 M N 2.480 122.205 119.600 0.207 0.000 2.501 201 M HA 0.545 5.025 4.480 -0.000 0.000 0.293 201 M C -0.913 175.356 176.300 -0.050 0.000 1.192 201 M CA -0.582 54.772 55.300 0.090 0.000 0.886 201 M CB 2.823 35.459 32.600 0.061 0.000 1.710 201 M HN 0.790 nan 8.290 nan 0.000 0.457 202 K N 1.002 121.147 120.400 -0.424 0.000 2.213 202 K HA 0.412 4.732 4.320 -0.000 0.000 0.270 202 K C 0.170 176.556 176.600 -0.356 0.000 1.002 202 K CA -0.179 55.647 56.287 -0.768 0.000 0.868 202 K CB 1.737 33.385 32.500 -1.420 0.000 1.093 202 K HN 0.746 nan 8.250 nan 0.000 0.454 203 S N 3.485 119.072 115.700 -0.188 0.000 2.163 203 S HA -0.149 4.321 4.470 -0.000 0.000 0.151 203 S C 0.712 175.228 174.600 -0.139 0.000 1.382 203 S CA 1.157 59.291 58.200 -0.110 0.000 2.383 203 S CB -0.448 62.769 63.200 0.028 0.000 0.325 203 S HN 1.032 nan 8.310 nan 0.000 0.349 204 N N 0.825 119.523 118.700 -0.004 0.000 2.300 204 N HA -0.385 4.355 4.740 -0.000 0.000 0.235 204 N C 0.218 175.729 175.510 0.002 0.000 1.305 204 N CA 1.172 54.232 53.050 0.016 0.000 0.781 204 N CB -1.515 37.005 38.487 0.056 0.000 1.217 204 N HN 0.685 nan 8.380 nan 0.000 0.603 205 N N -0.942 117.734 118.700 -0.040 0.000 2.753 205 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 205 N C -0.892 174.554 175.510 -0.106 0.000 1.097 205 N CA 1.443 54.442 53.050 -0.084 0.000 0.786 205 N CB -0.550 37.914 38.487 -0.039 0.000 1.137 205 N HN 0.592 nan 8.380 nan 0.000 0.566 206 R N -1.012 119.443 120.500 -0.075 0.000 2.643 206 R HA 0.438 4.777 4.340 -0.000 0.000 0.272 206 R C -0.530 175.630 176.300 -0.234 0.000 0.995 206 R CA -0.557 55.479 56.100 -0.107 0.000 1.032 206 R CB 0.625 30.834 30.300 -0.153 0.000 1.126 206 R HN 0.105 nan 8.270 nan 0.000 0.505 207 W N 1.292 122.481 121.300 -0.185 0.000 2.351 207 W HA 0.310 4.970 4.660 -0.000 0.000 0.311 207 W C -0.572 175.651 176.519 -0.493 0.000 1.168 207 W CA -0.047 57.168 57.345 -0.217 0.000 1.200 207 W CB 0.579 29.909 29.460 -0.217 0.000 1.221 207 W HN 0.388 nan 8.180 nan 0.000 0.519 208 Y N 1.347 121.641 120.300 -0.010 0.000 2.409 208 Y HA 0.227 4.776 4.550 -0.000 0.000 0.343 208 Y C 0.187 176.071 175.900 -0.028 0.000 0.973 208 Y CA -1.299 56.769 58.100 -0.054 0.000 1.064 208 Y CB 1.834 40.270 38.460 -0.039 0.000 1.207 208 Y HN 0.303 nan 8.280 nan 0.000 0.452 209 Q N 3.534 123.380 119.800 0.076 0.000 2.337 209 Q HA 0.198 4.538 4.340 -0.000 0.000 0.255 209 Q C -0.003 176.124 176.000 0.211 0.000 0.997 209 Q CA -0.367 55.500 55.803 0.108 0.000 0.925 209 Q CB 0.643 29.405 28.738 0.040 0.000 1.212 209 Q HN 0.766 nan 8.270 nan 0.000 0.436 210 M N 2.010 121.777 119.600 0.279 0.000 2.501 210 M HA 0.293 4.773 4.480 -0.000 0.000 0.261 210 M C 0.681 177.171 176.300 0.318 0.000 1.129 210 M CA 0.479 55.915 55.300 0.228 0.000 1.126 210 M CB 0.274 32.949 32.600 0.125 0.000 1.359 210 M HN 0.575 nan 8.290 nan 0.000 0.471 211 G N 0.281 109.335 108.800 0.424 0.000 2.708 211 G HA2 0.739 4.699 3.960 -0.000 0.000 0.289 211 G HA3 0.739 4.699 3.960 -0.000 0.000 0.289 211 G C -1.541 173.566 174.900 0.345 0.000 1.416 211 G CA -0.619 44.707 45.100 0.376 0.000 0.829 211 G HN 0.124 nan 8.290 nan 0.000 0.480 212 I N 0.568 121.310 120.570 0.288 0.000 2.466 212 I HA 0.277 4.446 4.170 -0.000 0.000 0.289 212 I C 0.026 176.293 176.117 0.250 0.000 1.026 212 I CA -1.060 60.401 61.300 0.268 0.000 1.078 212 I CB 2.296 40.413 38.000 0.195 0.000 1.249 212 I HN 0.155 nan 8.210 nan 0.000 0.429 213 V N 4.882 124.948 119.914 0.254 0.000 2.557 213 V HA -0.049 4.071 4.120 -0.000 0.000 0.301 213 V C 0.854 176.955 176.094 0.012 0.000 1.026 213 V CA 0.881 63.193 62.300 0.020 0.000 1.137 213 V CB 0.908 32.789 31.823 0.096 0.000 0.917 213 V HN 0.990 nan 8.190 nan 0.000 0.484 214 S N 4.765 120.391 115.700 -0.123 0.000 3.334 214 S HA 0.367 4.837 4.470 -0.000 0.000 0.224 214 S C -0.126 174.610 174.600 0.227 0.000 0.959 214 S CA 0.062 58.352 58.200 0.150 0.000 0.815 214 S CB 0.544 63.843 63.200 0.165 0.000 0.861 214 S HN 0.885 nan 8.310 nan 0.000 0.596 215 W N 0.005 121.254 121.300 -0.085 0.000 2.959 215 W HA 0.647 5.307 4.660 -0.000 0.000 0.358 215 W C -0.497 176.036 176.519 0.022 0.000 1.228 215 W CA -0.486 56.817 57.345 -0.070 0.000 1.183 215 W CB 0.335 29.713 29.460 -0.136 0.000 1.467 215 W HN 0.580 nan 8.180 nan 0.000 0.578 216 G N 0.130 109.146 108.800 0.360 0.000 2.495 216 G HA2 0.489 4.448 3.960 -0.000 0.000 0.294 216 G HA3 0.489 4.448 3.960 -0.000 0.000 0.294 216 G C -1.960 173.138 174.900 0.330 0.000 1.397 216 G CA -0.852 44.392 45.100 0.239 0.000 0.790 216 G HN 0.522 nan 8.290 nan 0.000 0.486 220 c N 0.997 119.622 118.600 0.041 0.000 3.246 220 c HA 0.770 5.340 4.570 -0.000 0.000 0.204 220 c C -0.014 174.092 174.090 0.027 0.000 1.879 220 c CA -0.595 55.757 56.329 0.039 0.000 1.318 220 c CB -1.194 41.344 42.510 0.046 0.000 2.288 220 c HN 0.541 nan 8.230 nan 0.000 0.530 221 R N 0.782 121.264 120.500 -0.030 0.000 2.907 221 R HA 0.128 4.468 4.340 -0.000 0.000 0.246 221 R C -2.040 174.211 176.300 -0.082 0.000 1.082 221 R CA -0.402 55.675 56.100 -0.037 0.000 1.003 221 R CB 0.918 31.203 30.300 -0.023 0.000 1.261 221 R HN 0.285 nan 8.270 nan 0.000 0.474 222 D N 0.835 121.203 120.400 -0.053 0.000 2.401 222 D HA 0.250 4.890 4.640 -0.000 0.000 0.254 222 D C 1.345 177.594 176.300 -0.085 0.000 1.192 222 D CA 1.866 55.829 54.000 -0.062 0.000 0.885 222 D CB 0.893 41.681 40.800 -0.020 0.000 1.147 222 D HN 0.781 nan 8.370 nan 0.000 0.478 223 G N 2.142 110.844 108.800 -0.163 0.000 2.175 223 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.244 223 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.244 223 G C 0.363 175.122 174.900 -0.235 0.000 0.982 223 G CA -0.103 44.923 45.100 -0.124 0.000 0.641 223 G HN 0.405 nan 8.290 nan 0.000 0.527 224 K N -0.384 119.765 120.400 -0.418 0.000 2.267 224 K HA 0.780 5.100 4.320 -0.000 0.000 0.246 224 K C -0.953 175.234 176.600 -0.688 0.000 0.954 224 K CA -0.636 55.464 56.287 -0.311 0.000 0.824 224 K CB 1.712 34.165 32.500 -0.078 0.000 1.167 224 K HN 0.210 nan 8.250 nan 0.000 0.431 225 Y N -1.459 118.850 120.300 0.014 0.000 2.545 225 Y HA 0.459 5.008 4.550 -0.000 0.000 0.348 225 Y C 0.804 176.576 175.900 -0.212 0.000 1.002 225 Y CA -1.178 56.856 58.100 -0.110 0.000 1.039 225 Y CB 1.815 40.139 38.460 -0.227 0.000 1.271 225 Y HN 0.680 nan 8.280 nan 0.000 0.467 226 G N 0.923 109.684 108.800 -0.065 0.000 2.444 226 G HA2 0.478 4.437 3.960 -0.000 0.000 0.268 226 G HA3 0.478 4.437 3.960 -0.000 0.000 0.268 226 G C -1.483 173.069 174.900 -0.579 0.000 1.203 226 G CA -0.185 44.782 45.100 -0.221 0.000 0.835 226 G HN 0.324 nan 8.290 nan 0.000 0.543 227 F N 0.139 119.578 119.950 -0.853 0.000 2.480 227 F HA 0.583 5.110 4.527 -0.000 0.000 0.329 227 F C -0.459 174.719 175.800 -1.036 0.000 1.091 227 F CA -0.429 57.011 58.000 -0.932 0.000 0.972 227 F CB 2.085 40.150 39.000 -1.559 0.000 1.150 227 F HN 0.317 nan 8.300 nan 0.000 0.467 228 Y N -0.370 119.558 120.300 -0.619 0.000 2.512 228 Y HA 0.430 4.980 4.550 -0.000 0.000 0.348 228 Y C 0.080 175.705 175.900 -0.457 0.000 0.990 228 Y CA -1.518 56.200 58.100 -0.636 0.000 1.033 228 Y CB 1.553 39.318 38.460 -1.159 0.000 1.259 228 Y HN 0.380 nan 8.280 nan 0.000 0.461 229 T N 2.395 116.941 114.554 -0.013 0.000 2.834 229 T HA -0.016 4.333 4.350 -0.000 0.000 0.298 229 T C -0.214 174.611 174.700 0.208 0.000 0.966 229 T CA -0.134 62.035 62.100 0.115 0.000 1.141 229 T CB -0.205 68.749 68.868 0.143 0.000 0.905 229 T HN 0.459 nan 8.240 nan 0.000 0.535 230 H N 4.713 123.914 119.070 0.218 0.000 3.205 230 H HA 0.137 4.693 4.556 -0.000 0.000 0.262 230 H C 1.071 176.563 175.328 0.274 0.000 1.333 230 H CA -0.471 55.794 56.048 0.362 0.000 1.499 230 H CB -0.120 29.836 29.762 0.323 0.000 1.609 230 H HN 0.393 nan 8.280 nan 0.000 0.498 231 V N 5.948 126.115 119.914 0.421 0.000 2.287 231 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 231 V C 2.246 178.568 176.094 0.381 0.000 1.053 231 V CA 2.000 64.512 62.300 0.353 0.000 1.027 231 V CB -0.920 31.079 31.823 0.294 0.000 0.646 231 V HN 0.619 nan 8.190 nan 0.000 0.447 232 F N 1.472 121.619 119.950 0.327 0.000 2.126 232 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 232 F C 2.459 178.378 175.800 0.198 0.000 1.096 232 F CA 1.752 59.901 58.000 0.249 0.000 1.255 232 F CB -0.302 38.843 39.000 0.241 0.000 0.997 232 F HN 0.001 nan 8.300 nan 0.000 0.479 233 R N -0.089 120.473 120.500 0.103 0.000 2.316 233 R HA 0.054 4.394 4.340 -0.000 0.000 0.202 233 R C 1.109 177.366 176.300 -0.071 0.000 1.029 233 R CA 0.681 56.675 56.100 -0.177 0.000 1.018 233 R CB -0.167 29.963 30.300 -0.283 0.000 0.888 233 R HN 0.375 nan 8.270 nan 0.000 0.471 234 L N -0.446 120.809 121.223 0.054 0.000 3.069 234 L HA 0.174 4.514 4.340 -0.000 0.000 0.271 234 L C 1.756 178.744 176.870 0.197 0.000 1.201 234 L CA -0.095 54.838 54.840 0.156 0.000 1.015 234 L CB 0.274 42.455 42.059 0.205 0.000 1.371 234 L HN -0.027 nan 8.230 nan 0.000 0.574 235 K N 1.787 122.218 120.400 0.051 0.000 2.211 235 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 235 K C 2.046 178.651 176.600 0.008 0.000 1.050 235 K CA 1.269 57.578 56.287 0.036 0.000 0.945 235 K CB 0.251 32.728 32.500 -0.038 0.000 0.732 235 K HN 0.386 nan 8.250 nan 0.000 0.451 236 K N -0.765 119.631 120.400 -0.007 0.000 2.057 236 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 236 K C 2.015 178.633 176.600 0.029 0.000 1.050 236 K CA 1.361 57.642 56.287 -0.011 0.000 0.935 236 K CB -0.742 31.751 32.500 -0.012 0.000 0.715 236 K HN 0.238 nan 8.250 nan 0.000 0.439 237 W N 2.507 123.772 121.300 -0.058 0.000 2.358 237 W HA -0.054 4.606 4.660 -0.000 0.000 0.303 237 W C 1.678 178.143 176.519 -0.090 0.000 1.208 237 W CA 1.297 58.597 57.345 -0.074 0.000 1.274 237 W CB -0.107 29.325 29.460 -0.046 0.000 1.138 237 W HN -0.051 nan 8.180 nan 0.000 0.515 238 I N 0.389 120.905 120.570 -0.091 0.000 2.226 238 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 238 I C 2.683 178.540 176.117 -0.434 0.000 1.100 238 I CA 1.927 63.019 61.300 -0.347 0.000 1.374 238 I CB -0.809 37.152 38.000 -0.066 0.000 1.057 238 I HN 0.150 nan 8.210 nan 0.000 0.413 239 Q N 1.403 121.041 119.800 -0.270 0.000 2.079 239 Q HA -0.263 4.077 4.340 -0.000 0.000 0.200 239 Q C 2.285 178.103 176.000 -0.305 0.000 0.974 239 Q CA 1.651 57.303 55.803 -0.252 0.000 0.840 239 Q CB 0.020 28.669 28.738 -0.149 0.000 0.898 239 Q HN 0.369 nan 8.270 nan 0.000 0.430 240 K N -0.268 119.942 120.400 -0.316 0.000 2.002 240 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 240 K C 1.949 178.293 176.600 -0.427 0.000 1.048 240 K CA 1.619 57.714 56.287 -0.319 0.000 0.930 240 K CB -0.067 32.275 32.500 -0.264 0.000 0.714 240 K HN 0.125 nan 8.250 nan 0.000 0.438 241 V N 1.865 121.403 119.914 -0.628 0.000 2.295 241 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 241 V C 2.391 178.196 176.094 -0.481 0.000 1.049 241 V CA 1.849 63.778 62.300 -0.618 0.000 1.024 241 V CB -0.372 30.860 31.823 -0.984 0.000 0.648 241 V HN 0.333 nan 8.190 nan 0.000 0.447 242 I N 0.025 120.215 120.570 -0.633 0.000 2.099 242 I HA -0.263 3.907 4.170 -0.000 0.000 0.239 242 I C 2.400 178.378 176.117 -0.231 0.000 1.066 242 I CA 1.959 62.895 61.300 -0.606 0.000 1.324 242 I CB -0.608 36.945 38.000 -0.745 0.000 1.037 242 I HN 0.348 nan 8.210 nan 0.000 0.401 243 D N 0.145 120.399 120.400 -0.244 0.000 2.182 243 D HA -0.241 4.399 4.640 -0.000 0.000 0.201 243 D C 2.079 178.262 176.300 -0.195 0.000 0.986 243 D CA 1.255 55.156 54.000 -0.165 0.000 0.847 243 D CB -0.175 40.527 40.800 -0.163 0.000 0.942 243 D HN 0.476 nan 8.370 nan 0.000 0.467 244 Q N -1.104 118.500 119.800 -0.326 0.000 2.119 244 Q HA -0.094 4.245 4.340 -0.000 0.000 0.201 244 Q C 0.038 175.624 176.000 -0.690 0.000 0.972 244 Q CA 0.890 56.353 55.803 -0.567 0.000 0.847 244 Q CB 0.300 28.557 28.738 -0.802 0.000 0.903 244 Q HN 0.083 nan 8.270 nan 0.000 0.433 245 F N 0.000 119.912 119.950 -0.064 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.040 58.000 0.066 0.000 1.383 245 F CB 0.000 39.035 39.000 0.059 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574