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 3jy6_1_A DATA FIRST_RESID 65 DATA SEQUENCE QSSKLIAVIV ANIDDYFSTE LFKGISSILE SRGYIGVLFD ANADIEREKT DATA SEQUENCE LLRAIGSRGF DGLILQSFSN PQTVQEILHQ QMPVVSVDRE MDACPWPQVV DATA SEQUENCE TDNFEAAKAA TTAFRQQGYQ HVVVLTSELE LSRTRQERYR GILAAAQDVD DATA SEQUENCE VLEVSESSYN HSEVHQRLTQ LITQNDQKTV AFALKERWLL EFFPNLIISG DATA SEQUENCE LIDNQTVTAT GFADTDFIRR MXXKLTLITQ NPFLMGASSA EIMLRQLAGE DATA SEQUENCE KVAPEKMVIP AKLQE 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 65 Q HA 0.000 nan 4.340 nan 0.000 0.214 65 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 65 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 65 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 66 S N 0.555 116.230 115.700 -0.042 0.000 2.819 66 S HA 0.533 5.002 4.470 -0.001 0.000 0.299 66 S C 0.758 175.323 174.600 -0.059 0.000 1.192 66 S CA 0.048 58.229 58.200 -0.032 0.000 0.847 66 S CB 0.968 64.170 63.200 0.005 0.000 1.224 66 S HN 0.848 nan 8.310 nan 0.000 0.537 67 S N 0.597 116.262 115.700 -0.059 0.000 2.383 67 S HA -0.046 4.424 4.470 -0.001 0.000 0.227 67 S C 0.700 175.248 174.600 -0.087 0.000 1.026 67 S CA 1.169 59.309 58.200 -0.099 0.000 0.981 67 S CB -1.140 61.959 63.200 -0.169 0.000 0.818 67 S HN 0.891 nan 8.310 nan 0.000 0.472 68 K N 0.341 120.727 120.400 -0.025 0.000 3.209 68 K HA -0.126 4.193 4.320 -0.001 0.000 0.289 68 K C -0.770 175.921 176.600 0.151 0.000 1.191 68 K CA 0.717 56.990 56.287 -0.023 0.000 0.851 68 K CB -2.343 29.935 32.500 -0.370 0.000 1.242 68 K HN 0.490 nan 8.250 nan 0.000 0.480 69 L N 1.983 123.274 121.223 0.113 0.000 2.282 69 L HA 0.414 4.754 4.340 -0.001 0.000 0.288 69 L C 0.283 177.368 176.870 0.358 0.000 1.033 69 L CA -0.987 53.954 54.840 0.167 0.000 0.807 69 L CB 0.973 42.970 42.059 -0.103 0.000 1.209 69 L HN -0.022 nan 8.230 nan 0.000 0.423 70 I N 3.068 123.861 120.570 0.371 0.000 2.362 70 I HA 0.375 4.545 4.170 -0.001 0.000 0.289 70 I C 0.518 176.836 176.117 0.335 0.000 0.994 70 I CA -0.480 60.995 61.300 0.292 0.000 1.158 70 I CB 1.575 39.650 38.000 0.125 0.000 1.315 70 I HN 0.554 nan 8.210 nan 0.000 0.451 71 A N 6.942 129.894 122.820 0.220 0.000 2.363 71 A HA 0.614 4.933 4.320 -0.001 0.000 0.270 71 A C -0.280 177.347 177.584 0.072 0.000 1.121 71 A CA -0.320 51.758 52.037 0.068 0.000 0.800 71 A CB 0.547 19.257 19.000 -0.483 0.000 1.052 71 A HN 0.467 nan 8.150 nan 0.000 0.493 72 V N 4.550 124.586 119.914 0.203 0.000 2.407 72 V HA 0.325 4.445 4.120 -0.001 0.000 0.291 72 V C -0.347 175.806 176.094 0.097 0.000 1.018 72 V CA -0.101 62.276 62.300 0.127 0.000 0.842 72 V CB 1.132 33.111 31.823 0.260 0.000 0.996 72 V HN 0.739 nan 8.190 nan 0.000 0.426 73 I N 6.048 126.607 120.570 -0.018 0.000 2.330 73 I HA 0.475 4.645 4.170 -0.001 0.000 0.289 73 I C 0.036 176.105 176.117 -0.080 0.000 1.001 73 I CA -0.731 60.544 61.300 -0.043 0.000 1.193 73 I CB 1.772 39.686 38.000 -0.142 0.000 1.345 73 I HN 0.533 nan 8.210 nan 0.000 0.461 74 V N 3.205 123.076 119.914 -0.071 0.000 2.834 74 V HA 0.643 4.763 4.120 -0.001 0.000 0.313 74 V C 1.024 177.028 176.094 -0.151 0.000 1.060 74 V CA -0.287 61.961 62.300 -0.088 0.000 0.989 74 V CB 1.544 33.340 31.823 -0.044 0.000 1.041 74 V HN 0.807 nan 8.190 nan 0.000 0.459 75 A N 2.018 124.710 122.820 -0.213 0.000 1.883 75 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 75 A C 1.120 178.682 177.584 -0.037 0.000 1.186 75 A CA 2.205 54.047 52.037 -0.324 0.000 0.624 75 A CB -0.620 18.211 19.000 -0.282 0.000 0.822 75 A HN 1.095 nan 8.150 nan 0.000 0.444 76 N N -1.583 117.120 118.700 0.004 0.000 2.600 76 N HA 0.183 4.923 4.740 -0.001 0.000 0.272 76 N C 0.222 175.745 175.510 0.022 0.000 1.095 76 N CA -0.216 52.857 53.050 0.038 0.000 0.993 76 N CB 0.943 39.471 38.487 0.069 0.000 1.603 76 N HN 0.243 nan 8.380 nan 0.000 0.526 77 I N -1.083 119.488 120.570 0.001 0.000 2.916 77 I HA 0.027 4.196 4.170 -0.001 0.000 0.267 77 I C 0.521 176.651 176.117 0.020 0.000 1.263 77 I CA 0.780 62.074 61.300 -0.011 0.000 1.471 77 I CB 0.081 38.050 38.000 -0.051 0.000 1.089 77 I HN 0.200 nan 8.210 nan 0.000 0.468 78 D N 1.651 122.070 120.400 0.032 0.000 2.312 78 D HA -0.053 4.586 4.640 -0.001 0.000 0.211 78 D C 0.152 176.496 176.300 0.073 0.000 0.964 78 D CA 0.881 54.908 54.000 0.045 0.000 0.877 78 D CB -0.160 40.659 40.800 0.031 0.000 0.924 78 D HN 0.485 nan 8.370 nan 0.000 0.515 79 D N 0.153 120.600 120.400 0.078 0.000 2.317 79 D HA -0.046 4.593 4.640 -0.001 0.000 0.252 79 D C 1.010 177.423 176.300 0.189 0.000 1.174 79 D CA -0.356 53.719 54.000 0.125 0.000 0.866 79 D CB 0.898 41.772 40.800 0.123 0.000 1.127 79 D HN 0.100 nan 8.370 nan 0.000 0.467 80 Y N 3.178 123.536 120.300 0.098 0.000 2.256 80 Y HA -0.288 4.262 4.550 -0.001 0.000 0.288 80 Y C 1.804 177.779 175.900 0.126 0.000 1.155 80 Y CA 1.351 59.511 58.100 0.100 0.000 1.203 80 Y CB -0.234 38.275 38.460 0.082 0.000 0.980 80 Y HN 0.451 nan 8.280 nan 0.000 0.530 81 F N 0.147 120.143 119.950 0.076 0.000 2.161 81 F HA -0.251 4.276 4.527 -0.001 0.000 0.300 81 F C 2.358 178.122 175.800 -0.060 0.000 1.089 81 F CA 2.065 60.067 58.000 0.002 0.000 1.282 81 F CB -0.569 38.462 39.000 0.052 0.000 1.010 81 F HN 0.010 nan 8.300 nan 0.000 0.485 82 S N -0.572 115.182 115.700 0.090 0.000 2.357 82 S HA -0.173 4.296 4.470 -0.001 0.000 0.221 82 S C 2.092 176.645 174.600 -0.080 0.000 1.031 82 S CA 1.688 59.888 58.200 -0.000 0.000 0.982 82 S CB -0.772 62.463 63.200 0.059 0.000 0.853 82 S HN 0.656 nan 8.310 nan 0.000 0.458 83 T N 0.674 115.181 114.554 -0.079 0.000 2.833 83 T HA -0.013 4.337 4.350 -0.001 0.000 0.269 83 T C 1.562 176.210 174.700 -0.086 0.000 1.054 83 T CA 0.938 63.007 62.100 -0.052 0.000 1.135 83 T CB -0.256 68.591 68.868 -0.035 0.000 0.869 83 T HN 0.141 nan 8.240 nan 0.000 0.466 84 E N 0.852 120.877 120.200 -0.291 0.000 2.072 84 E HA 0.047 4.396 4.350 -0.001 0.000 0.190 84 E C 2.161 178.628 176.600 -0.223 0.000 0.982 84 E CA 0.524 56.759 56.400 -0.275 0.000 0.803 84 E CB -0.509 28.901 29.700 -0.485 0.000 0.755 84 E HN 0.411 nan 8.360 nan 0.000 0.453 85 L N 0.482 121.501 121.223 -0.340 0.000 1.990 85 L HA -0.211 4.128 4.340 -0.001 0.000 0.213 85 L C 2.322 179.064 176.870 -0.213 0.000 1.072 85 L CA 1.611 56.238 54.840 -0.356 0.000 0.755 85 L CB -0.653 41.173 42.059 -0.388 0.000 0.889 85 L HN 0.064 nan 8.230 nan 0.000 0.432 86 F N 0.295 120.102 119.950 -0.239 0.000 2.126 86 F HA -0.244 4.283 4.527 -0.001 0.000 0.299 86 F C 2.360 178.051 175.800 -0.182 0.000 1.096 86 F CA 1.851 59.745 58.000 -0.177 0.000 1.255 86 F CB -0.294 38.633 39.000 -0.121 0.000 0.997 86 F HN 0.047 nan 8.300 nan 0.000 0.479 87 K N -0.317 119.990 120.400 -0.155 0.000 2.097 87 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 87 K C 2.384 178.689 176.600 -0.491 0.000 1.049 87 K CA 1.152 57.337 56.287 -0.170 0.000 0.933 87 K CB -0.890 31.698 32.500 0.147 0.000 0.717 87 K HN 0.446 nan 8.250 nan 0.000 0.442 88 G N 1.402 109.658 108.800 -0.907 0.000 2.418 88 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 88 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 88 G C 1.498 175.928 174.900 -0.785 0.000 1.158 88 G CA 0.615 44.784 45.100 -1.550 0.000 0.771 88 G HN 0.139 nan 8.290 nan 0.000 0.545 89 I N 0.985 121.222 120.570 -0.554 0.000 2.226 89 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 89 I C 2.979 178.853 176.117 -0.404 0.000 1.100 89 I CA 1.111 62.169 61.300 -0.404 0.000 1.374 89 I CB -0.116 37.692 38.000 -0.319 0.000 1.057 89 I HN 0.095 nan 8.210 nan 0.000 0.413 90 S N 0.291 115.660 115.700 -0.551 0.000 2.383 90 S HA -0.159 4.310 4.470 -0.001 0.000 0.227 90 S C 2.175 176.634 174.600 -0.234 0.000 1.026 90 S CA 1.583 59.520 58.200 -0.439 0.000 0.981 90 S CB -0.278 62.575 63.200 -0.578 0.000 0.818 90 S HN 0.630 nan 8.310 nan 0.000 0.472 91 S N 1.474 117.049 115.700 -0.208 0.000 2.402 91 S HA 0.022 4.491 4.470 -0.001 0.000 0.229 91 S C 1.726 176.285 174.600 -0.069 0.000 1.021 91 S CA 0.580 58.738 58.200 -0.070 0.000 0.974 91 S CB -0.382 62.864 63.200 0.077 0.000 0.800 91 S HN 0.308 nan 8.310 nan 0.000 0.484 92 I N 1.837 122.330 120.570 -0.128 0.000 2.277 92 I HA 0.083 4.252 4.170 -0.001 0.000 0.243 92 I C 2.436 178.520 176.117 -0.054 0.000 1.094 92 I CA 0.734 61.983 61.300 -0.085 0.000 1.393 92 I CB -1.353 36.577 38.000 -0.117 0.000 1.078 92 I HN 0.325 nan 8.210 nan 0.000 0.417 93 L N 0.478 121.658 121.223 -0.073 0.000 2.187 93 L HA -0.197 4.143 4.340 -0.001 0.000 0.213 93 L C 2.561 179.466 176.870 0.059 0.000 1.100 93 L CA 1.099 55.940 54.840 0.002 0.000 0.765 93 L CB -0.534 41.520 42.059 -0.008 0.000 0.904 93 L HN 0.313 nan 8.230 nan 0.000 0.437 94 E N 0.675 120.877 120.200 0.004 0.000 2.110 94 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 94 E C 2.185 178.796 176.600 0.019 0.000 0.988 94 E CA 1.583 57.988 56.400 0.008 0.000 0.804 94 E CB 0.015 29.707 29.700 -0.014 0.000 0.745 94 E HN 0.520 nan 8.360 nan 0.000 0.458 95 S N 0.002 115.714 115.700 0.020 0.000 2.493 95 S HA -0.090 4.379 4.470 -0.001 0.000 0.243 95 S C 1.530 176.153 174.600 0.039 0.000 0.991 95 S CA 0.688 58.902 58.200 0.023 0.000 0.957 95 S CB -0.224 62.987 63.200 0.018 0.000 0.756 95 S HN 0.225 nan 8.310 nan 0.000 0.521 96 R N -0.220 120.326 120.500 0.076 0.000 2.600 96 R HA 0.338 4.677 4.340 -0.001 0.000 0.392 96 R C 1.152 177.474 176.300 0.037 0.000 1.032 96 R CA 0.236 56.400 56.100 0.106 0.000 1.139 96 R CB 0.577 31.005 30.300 0.213 0.000 1.400 96 R HN 0.464 nan 8.270 nan 0.000 0.566 97 G N 0.696 109.484 108.800 -0.020 0.000 2.179 97 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.260 97 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.260 97 G C -0.159 174.608 174.900 -0.222 0.000 0.977 97 G CA 0.113 45.132 45.100 -0.136 0.000 0.641 97 G HN 0.277 nan 8.290 nan 0.000 0.533 98 Y N -0.189 120.099 120.300 -0.020 0.000 2.307 98 Y HA 0.683 5.232 4.550 -0.001 0.000 0.324 98 Y C 1.085 176.975 175.900 -0.016 0.000 1.238 98 Y CA -0.532 57.560 58.100 -0.014 0.000 1.280 98 Y CB 0.964 39.415 38.460 -0.014 0.000 1.248 98 Y HN 0.109 nan 8.280 nan 0.000 0.508 99 I N 2.021 122.688 120.570 0.161 0.000 2.447 99 I HA 0.359 4.528 4.170 -0.001 0.000 0.287 99 I C 0.366 176.574 176.117 0.151 0.000 1.023 99 I CA -0.790 60.573 61.300 0.104 0.000 1.083 99 I CB 1.625 39.669 38.000 0.073 0.000 1.245 99 I HN 0.729 nan 8.210 nan 0.000 0.434 100 G N 5.427 114.278 108.800 0.084 0.000 2.442 100 G HA2 0.468 4.427 3.960 -0.001 0.000 0.249 100 G HA3 0.468 4.427 3.960 -0.001 0.000 0.249 100 G C -0.553 174.604 174.900 0.428 0.000 1.263 100 G CA -0.122 45.078 45.100 0.166 0.000 0.846 100 G HN 0.355 nan 8.290 nan 0.000 0.555 101 V N 3.328 123.525 119.914 0.472 0.000 2.531 101 V HA 0.321 4.440 4.120 -0.001 0.000 0.301 101 V C -0.409 175.693 176.094 0.013 0.000 1.034 101 V CA -0.840 61.617 62.300 0.260 0.000 0.865 101 V CB 1.559 33.581 31.823 0.330 0.000 0.995 101 V HN 0.671 nan 8.190 nan 0.000 0.424 102 L N 5.677 126.605 121.223 -0.492 0.000 2.275 102 L HA 0.663 5.002 4.340 -0.001 0.000 0.288 102 L C -1.036 175.457 176.870 -0.628 0.000 1.046 102 L CA 0.285 54.697 54.840 -0.713 0.000 0.805 102 L CB 0.669 41.949 42.059 -1.298 0.000 1.193 102 L HN 0.455 nan 8.230 nan 0.000 0.426 103 F N 2.669 122.462 119.950 -0.261 0.000 2.495 103 F HA 0.357 4.884 4.527 -0.001 0.000 0.327 103 F C -0.210 175.489 175.800 -0.169 0.000 1.103 103 F CA -0.754 57.130 58.000 -0.193 0.000 0.949 103 F CB 1.743 40.626 39.000 -0.195 0.000 1.142 103 F HN 0.436 nan 8.300 nan 0.000 0.457 104 D N 1.984 122.402 120.400 0.030 0.000 2.392 104 D HA 0.459 5.098 4.640 -0.001 0.000 0.228 104 D C 0.507 176.831 176.300 0.039 0.000 1.074 104 D CA -0.265 53.736 54.000 0.001 0.000 0.838 104 D CB 1.725 42.509 40.800 -0.028 0.000 1.067 104 D HN 0.576 nan 8.370 nan 0.000 0.511 105 A N 4.378 127.214 122.820 0.027 0.000 2.119 105 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 105 A C 1.382 179.049 177.584 0.138 0.000 1.153 105 A CA 0.676 52.756 52.037 0.073 0.000 0.692 105 A CB -0.604 18.409 19.000 0.021 0.000 0.799 105 A HN 0.750 nan 8.150 nan 0.000 0.458 106 N N -2.494 116.270 118.700 0.106 0.000 2.721 106 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 106 N C 0.498 176.102 175.510 0.157 0.000 1.072 106 N CA 1.611 54.724 53.050 0.106 0.000 0.710 106 N CB -1.674 36.854 38.487 0.070 0.000 0.993 106 N HN 1.606 nan 8.380 nan 0.000 0.547 107 A N -1.692 121.302 122.820 0.291 0.000 2.829 107 A HA -0.264 4.055 4.320 -0.001 0.000 0.267 107 A C 0.097 177.735 177.584 0.090 0.000 1.370 107 A CA 1.555 53.780 52.037 0.313 0.000 0.900 107 A CB -1.774 17.316 19.000 0.148 0.000 1.044 107 A HN 0.777 nan 8.150 nan 0.000 0.691 108 D N -1.277 119.228 120.400 0.176 0.000 2.381 108 D HA 0.539 5.178 4.640 -0.001 0.000 0.235 108 D C 0.725 177.098 176.300 0.121 0.000 1.068 108 D CA -0.281 53.755 54.000 0.060 0.000 0.832 108 D CB 0.712 41.544 40.800 0.054 0.000 1.101 108 D HN 0.281 nan 8.370 nan 0.000 0.515 109 I N 3.350 123.933 120.570 0.021 0.000 2.614 109 I HA -0.092 4.077 4.170 -0.001 0.000 0.258 109 I C 1.518 177.679 176.117 0.073 0.000 1.189 109 I CA 1.375 62.736 61.300 0.102 0.000 1.462 109 I CB 0.105 38.108 38.000 0.005 0.000 1.092 109 I HN 0.401 nan 8.210 nan 0.000 0.442 110 E N 0.292 120.514 120.200 0.037 0.000 2.112 110 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 110 E C 2.258 178.878 176.600 0.033 0.000 0.979 110 E CA 0.576 56.992 56.400 0.027 0.000 0.814 110 E CB -0.340 29.368 29.700 0.014 0.000 0.762 110 E HN 0.323 nan 8.360 nan 0.000 0.460 111 R N 1.755 122.283 120.500 0.048 0.000 2.091 111 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 111 R C 2.050 178.374 176.300 0.039 0.000 1.136 111 R CA 2.072 58.201 56.100 0.047 0.000 0.959 111 R CB -0.534 29.805 30.300 0.065 0.000 0.856 111 R HN 0.218 nan 8.270 nan 0.000 0.437 112 E N 0.221 120.459 120.200 0.064 0.000 2.085 112 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 112 E C 1.624 178.211 176.600 -0.022 0.000 0.994 112 E CA 1.668 58.085 56.400 0.028 0.000 0.801 112 E CB 0.014 29.768 29.700 0.090 0.000 0.743 112 E HN 0.353 nan 8.360 nan 0.000 0.453 113 K N -0.466 119.934 120.400 -0.001 0.000 2.057 113 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 113 K C 2.436 179.013 176.600 -0.039 0.000 1.049 113 K CA 1.741 58.015 56.287 -0.022 0.000 0.931 113 K CB -0.288 32.210 32.500 -0.003 0.000 0.714 113 K HN 0.271 nan 8.250 nan 0.000 0.440 114 T N -0.018 114.522 114.554 -0.023 0.000 2.904 114 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 114 T C 1.870 176.538 174.700 -0.054 0.000 1.059 114 T CA 0.658 62.744 62.100 -0.023 0.000 1.137 114 T CB -0.152 68.717 68.868 0.001 0.000 0.879 114 T HN 0.075 nan 8.240 nan 0.000 0.467 115 L N 0.057 121.231 121.223 -0.081 0.000 2.056 115 L HA 0.080 4.419 4.340 -0.001 0.000 0.207 115 L C 2.819 179.498 176.870 -0.318 0.000 1.078 115 L CA 1.119 55.850 54.840 -0.181 0.000 0.749 115 L CB -0.546 41.403 42.059 -0.184 0.000 0.901 115 L HN 0.278 nan 8.230 nan 0.000 0.433 116 L N -0.561 120.512 121.223 -0.249 0.000 2.046 116 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 116 L C 2.821 179.583 176.870 -0.179 0.000 1.077 116 L CA 1.260 55.949 54.840 -0.251 0.000 0.747 116 L CB -0.422 41.531 42.059 -0.177 0.000 0.896 116 L HN 0.201 nan 8.230 nan 0.000 0.432 117 R N -0.408 120.024 120.500 -0.113 0.000 2.120 117 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 117 R C 2.340 178.613 176.300 -0.044 0.000 1.123 117 R CA 1.169 57.233 56.100 -0.061 0.000 0.975 117 R CB -0.348 29.934 30.300 -0.030 0.000 0.866 117 R HN 0.362 nan 8.270 nan 0.000 0.446 118 A N 1.027 123.806 122.820 -0.069 0.000 1.898 118 A HA -0.057 4.263 4.320 -0.001 0.000 0.214 118 A C 2.079 179.654 177.584 -0.015 0.000 1.183 118 A CA 0.825 52.853 52.037 -0.016 0.000 0.622 118 A CB -0.277 18.726 19.000 0.004 0.000 0.824 118 A HN 0.139 nan 8.150 nan 0.000 0.444 119 I N -0.094 120.349 120.570 -0.211 0.000 2.361 119 I HA -0.201 3.968 4.170 -0.001 0.000 0.251 119 I C 2.476 178.608 176.117 0.025 0.000 1.133 119 I CA 1.191 62.327 61.300 -0.273 0.000 1.413 119 I CB -0.263 37.355 38.000 -0.636 0.000 1.073 119 I HN 0.405 nan 8.210 nan 0.000 0.424 120 G N -0.512 108.278 108.800 -0.018 0.000 2.551 120 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 120 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 120 G C 1.328 176.272 174.900 0.073 0.000 1.137 120 G CA 0.724 45.844 45.100 0.033 0.000 0.798 120 G HN 0.486 nan 8.290 nan 0.000 0.536 121 S N -1.048 114.699 115.700 0.078 0.000 2.561 121 S HA 0.429 4.898 4.470 -0.001 0.000 0.245 121 S C 1.282 175.940 174.600 0.096 0.000 1.001 121 S CA -0.588 57.658 58.200 0.077 0.000 1.002 121 S CB 0.461 63.696 63.200 0.058 0.000 0.805 121 S HN 0.114 nan 8.310 nan 0.000 0.458 122 R N 0.565 121.152 120.500 0.145 0.000 2.539 122 R HA 0.296 4.635 4.340 -0.001 0.000 0.342 122 R C 0.728 177.046 176.300 0.030 0.000 0.941 122 R CA 0.590 56.765 56.100 0.125 0.000 1.146 122 R CB 0.640 31.097 30.300 0.261 0.000 1.541 122 R HN 0.620 nan 8.270 nan 0.000 0.525 123 G N 2.317 111.168 108.800 0.085 0.000 2.531 123 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.283 123 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.283 123 G C -0.478 174.384 174.900 -0.063 0.000 1.068 123 G CA -0.147 44.966 45.100 0.022 0.000 1.273 123 G HN 0.110 nan 8.290 nan 0.000 0.532 124 F N -0.006 119.961 119.950 0.029 0.000 2.432 124 F HA 0.491 5.018 4.527 -0.001 0.000 0.329 124 F C 1.174 176.995 175.800 0.035 0.000 1.076 124 F CA -0.872 57.156 58.000 0.046 0.000 1.018 124 F CB 1.468 40.489 39.000 0.036 0.000 1.201 124 F HN 0.128 nan 8.300 nan 0.000 0.489 125 D N 0.913 121.435 120.400 0.203 0.000 2.339 125 D HA 0.256 4.895 4.640 -0.001 0.000 0.217 125 D C 0.548 176.894 176.300 0.076 0.000 1.050 125 D CA 0.459 54.541 54.000 0.136 0.000 0.856 125 D CB 0.482 41.391 40.800 0.182 0.000 0.922 125 D HN 0.598 nan 8.370 nan 0.000 0.518 126 G N 0.067 108.919 108.800 0.087 0.000 2.547 126 G HA2 0.448 4.407 3.960 -0.001 0.000 0.291 126 G HA3 0.448 4.407 3.960 -0.001 0.000 0.291 126 G C -2.307 172.569 174.900 -0.041 0.000 1.471 126 G CA -0.744 44.347 45.100 -0.014 0.000 0.798 126 G HN 0.034 nan 8.290 nan 0.000 0.504 127 L N 0.643 121.785 121.223 -0.135 0.000 2.409 127 L HA 0.784 5.123 4.340 -0.001 0.000 0.272 127 L C -1.027 175.710 176.870 -0.221 0.000 0.980 127 L CA -0.815 53.907 54.840 -0.196 0.000 0.826 127 L CB 1.553 43.442 42.059 -0.284 0.000 1.268 127 L HN 0.493 nan 8.230 nan 0.000 0.407 128 I N 5.864 126.337 120.570 -0.160 0.000 2.355 128 I HA 0.327 4.496 4.170 -0.001 0.000 0.288 128 I C -1.027 175.002 176.117 -0.147 0.000 0.999 128 I CA -0.720 60.494 61.300 -0.144 0.000 1.163 128 I CB 1.754 39.707 38.000 -0.079 0.000 1.316 128 I HN 0.456 nan 8.210 nan 0.000 0.454 129 L N 7.149 128.266 121.223 -0.178 0.000 2.276 129 L HA 0.311 4.651 4.340 -0.001 0.000 0.286 129 L C 0.077 176.902 176.870 -0.075 0.000 1.024 129 L CA 0.382 55.132 54.840 -0.150 0.000 0.826 129 L CB 0.935 42.875 42.059 -0.198 0.000 1.211 129 L HN 0.560 nan 8.230 nan 0.000 0.422 130 Q N 3.358 123.109 119.800 -0.082 0.000 2.324 130 Q HA 0.351 4.690 4.340 -0.001 0.000 0.373 130 Q C -1.078 174.822 176.000 -0.168 0.000 0.909 130 Q CA -0.048 55.727 55.803 -0.047 0.000 1.135 130 Q CB 0.549 29.300 28.738 0.022 0.000 1.313 130 Q HN 0.861 nan 8.270 nan 0.000 0.417 131 S N -1.565 113.990 115.700 -0.243 0.000 3.081 131 S HA 0.499 4.968 4.470 -0.001 0.000 0.316 131 S C 0.467 174.818 174.600 -0.415 0.000 1.089 131 S CA -0.567 57.299 58.200 -0.556 0.000 0.897 131 S CB -0.076 62.804 63.200 -0.533 0.000 1.358 131 S HN 0.168 nan 8.310 nan 0.000 0.678 132 F N 1.277 121.239 119.950 0.021 0.000 2.473 132 F HA 0.328 4.854 4.527 -0.001 0.000 0.294 132 F C 1.412 177.232 175.800 0.034 0.000 1.103 132 F CA -0.360 57.654 58.000 0.023 0.000 1.442 132 F CB -0.946 38.061 39.000 0.013 0.000 1.097 132 F HN 0.226 nan 8.300 nan 0.000 0.547 133 S N 2.229 118.031 115.700 0.170 0.000 2.575 133 S HA -0.020 4.450 4.470 -0.001 0.000 0.295 133 S C 0.477 175.172 174.600 0.158 0.000 1.267 133 S CA -0.332 57.949 58.200 0.135 0.000 1.074 133 S CB -0.165 63.081 63.200 0.077 0.000 0.829 133 S HN 0.177 nan 8.310 nan 0.000 0.497 134 N N 3.908 122.686 118.700 0.130 0.000 2.379 134 N HA 0.209 4.948 4.740 -0.001 0.000 0.260 134 N C -1.767 173.831 175.510 0.148 0.000 1.254 134 N CA -1.744 51.372 53.050 0.110 0.000 0.958 134 N CB 0.021 38.538 38.487 0.050 0.000 1.208 134 N HN 0.192 nan 8.380 nan 0.000 0.532 135 P HA -0.107 nan 4.420 nan 0.000 0.218 135 P C 1.297 178.643 177.300 0.075 0.000 1.149 135 P CA 1.174 64.298 63.100 0.040 0.000 0.817 135 P CB 0.353 31.846 31.700 -0.345 0.000 0.785 136 Q N -0.737 119.078 119.800 0.025 0.000 2.135 136 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 136 Q C 1.614 177.634 176.000 0.033 0.000 0.981 136 Q CA 1.965 57.781 55.803 0.023 0.000 0.856 136 Q CB -0.454 28.290 28.738 0.010 0.000 0.902 136 Q HN 0.188 nan 8.270 nan 0.000 0.425 137 T N -0.017 114.565 114.554 0.047 0.000 2.770 137 T HA -0.075 4.274 4.350 -0.001 0.000 0.263 137 T C 1.830 176.539 174.700 0.014 0.000 1.039 137 T CA 1.272 63.390 62.100 0.029 0.000 1.142 137 T CB -0.109 68.784 68.868 0.042 0.000 0.868 137 T HN 0.096 nan 8.240 nan 0.000 0.435 138 V N 1.573 121.535 119.914 0.080 0.000 2.626 138 V HA -0.131 3.988 4.120 -0.001 0.000 0.252 138 V C 2.532 178.634 176.094 0.013 0.000 1.067 138 V CA 1.503 63.835 62.300 0.053 0.000 1.081 138 V CB -0.576 31.348 31.823 0.168 0.000 0.686 138 V HN 0.361 nan 8.190 nan 0.000 0.468 139 Q N 0.862 120.694 119.800 0.052 0.000 2.033 139 Q HA -0.159 4.180 4.340 -0.001 0.000 0.196 139 Q C 2.108 178.001 176.000 -0.178 0.000 0.970 139 Q CA 1.877 57.684 55.803 0.007 0.000 0.828 139 Q CB -0.321 28.456 28.738 0.064 0.000 0.895 139 Q HN 0.632 nan 8.270 nan 0.000 0.440 140 E N -0.545 119.578 120.200 -0.128 0.000 2.209 140 E HA -0.130 4.220 4.350 -0.001 0.000 0.196 140 E C 1.637 178.000 176.600 -0.396 0.000 0.993 140 E CA 1.253 57.557 56.400 -0.160 0.000 0.819 140 E CB 0.020 29.703 29.700 -0.029 0.000 0.745 140 E HN 0.462 nan 8.360 nan 0.000 0.477 141 I N -0.516 119.840 120.570 -0.356 0.000 2.729 141 I HA -0.115 4.054 4.170 -0.001 0.000 0.256 141 I C 1.764 177.661 176.117 -0.367 0.000 1.115 141 I CA 0.519 61.643 61.300 -0.294 0.000 1.446 141 I CB 0.155 38.069 38.000 -0.144 0.000 1.176 141 I HN 0.059 nan 8.210 nan 0.000 0.446 142 L N -0.602 120.430 121.223 -0.319 0.000 2.416 142 L HA 0.121 4.460 4.340 -0.001 0.000 0.216 142 L C 0.377 177.207 176.870 -0.068 0.000 1.098 142 L CA 0.136 54.879 54.840 -0.161 0.000 0.840 142 L CB -0.335 41.656 42.059 -0.114 0.000 0.981 142 L HN 0.311 nan 8.230 nan 0.000 0.462 143 H N 0.596 119.682 119.070 0.026 0.000 2.741 143 H HA -0.230 4.325 4.556 -0.001 0.000 0.305 143 H C 0.357 175.708 175.328 0.038 0.000 1.169 143 H CA 0.873 56.942 56.048 0.034 0.000 1.144 143 H CB -1.962 27.814 29.762 0.024 0.000 1.397 143 H HN 0.548 nan 8.280 nan 0.000 0.409 144 Q N -1.453 118.408 119.800 0.101 0.000 2.481 144 Q HA -0.338 4.002 4.340 -0.001 0.000 0.272 144 Q C 1.798 177.840 176.000 0.069 0.000 1.157 144 Q CA 1.312 57.167 55.803 0.086 0.000 0.935 144 Q CB -0.853 27.949 28.738 0.106 0.000 1.338 144 Q HN 0.912 nan 8.270 nan 0.000 0.494 145 Q N -0.383 119.456 119.800 0.066 0.000 2.224 145 Q HA -0.066 4.274 4.340 -0.001 0.000 0.203 145 Q C 1.051 177.071 176.000 0.034 0.000 0.970 145 Q CA 1.402 57.240 55.803 0.057 0.000 0.865 145 Q CB 0.085 28.862 28.738 0.066 0.000 0.922 145 Q HN 0.646 nan 8.270 nan 0.000 0.445 146 M N -0.251 119.356 119.600 0.011 0.000 2.518 146 M HA 0.679 5.159 4.480 -0.001 0.000 0.300 146 M C -2.808 173.467 176.300 -0.041 0.000 1.175 146 M CA -2.658 52.638 55.300 -0.007 0.000 0.890 146 M CB 2.262 34.859 32.600 -0.005 0.000 1.710 146 M HN -0.286 nan 8.290 nan 0.000 0.453 147 P HA 0.235 nan 4.420 nan 0.000 0.269 147 P C -1.089 176.123 177.300 -0.147 0.000 1.215 147 P CA -0.219 62.845 63.100 -0.061 0.000 0.780 147 P CB 1.002 32.670 31.700 -0.053 0.000 0.898 148 V N 2.185 121.979 119.914 -0.201 0.000 2.789 148 V HA 0.447 4.566 4.120 -0.001 0.000 0.311 148 V C -0.021 175.845 176.094 -0.380 0.000 1.073 148 V CA -0.705 61.324 62.300 -0.452 0.000 0.921 148 V CB 2.482 33.704 31.823 -1.001 0.000 1.009 148 V HN 0.312 nan 8.190 nan 0.000 0.426 149 V N 2.073 121.759 119.914 -0.379 0.000 2.686 149 V HA 0.571 4.691 4.120 -0.001 0.000 0.306 149 V C -0.215 175.773 176.094 -0.178 0.000 1.065 149 V CA -0.343 61.855 62.300 -0.171 0.000 0.894 149 V CB 2.209 33.981 31.823 -0.084 0.000 1.004 149 V HN 0.871 nan 8.190 nan 0.000 0.424 150 S N 2.695 118.415 115.700 0.033 0.000 2.593 150 S HA 0.883 5.352 4.470 -0.001 0.000 0.297 150 S C -0.844 173.810 174.600 0.090 0.000 1.112 150 S CA -0.415 57.843 58.200 0.097 0.000 1.043 150 S CB 1.614 65.037 63.200 0.372 0.000 1.054 150 S HN 0.530 nan 8.310 nan 0.000 0.516 151 V N 3.071 123.028 119.914 0.072 0.000 2.841 151 V HA 0.431 4.550 4.120 -0.001 0.000 0.310 151 V C -0.258 175.909 176.094 0.121 0.000 1.090 151 V CA -0.654 61.700 62.300 0.090 0.000 0.930 151 V CB 1.617 33.480 31.823 0.068 0.000 1.014 151 V HN 1.071 nan 8.190 nan 0.000 0.425 152 D N 2.009 122.494 120.400 0.142 0.000 2.837 152 D HA -0.177 4.462 4.640 -0.001 0.000 0.230 152 D C 1.244 177.568 176.300 0.040 0.000 1.152 152 D CA 1.055 55.123 54.000 0.114 0.000 0.736 152 D CB -0.001 40.906 40.800 0.177 0.000 1.084 152 D HN 0.535 nan 8.370 nan 0.000 0.429 153 R N 0.197 120.731 120.500 0.056 0.000 2.250 153 R HA 0.156 4.495 4.340 -0.001 0.000 0.194 153 R C 0.602 176.922 176.300 0.033 0.000 0.927 153 R CA 0.723 56.850 56.100 0.044 0.000 1.052 153 R CB 0.092 30.435 30.300 0.073 0.000 1.055 153 R HN 0.360 nan 8.270 nan 0.000 0.537 154 E N 1.073 121.294 120.200 0.036 0.000 2.230 154 E HA -0.207 4.143 4.350 -0.001 0.000 0.206 154 E C -0.787 175.821 176.600 0.014 0.000 1.309 154 E CA 0.353 56.768 56.400 0.025 0.000 0.697 154 E CB -1.097 28.613 29.700 0.017 0.000 1.146 154 E HN 0.168 nan 8.360 nan 0.000 0.363 155 M N 2.025 121.633 119.600 0.013 0.000 2.209 155 M HA 0.175 4.654 4.480 -0.001 0.000 0.355 155 M C -0.290 175.990 176.300 -0.033 0.000 1.171 155 M CA -0.640 54.654 55.300 -0.009 0.000 1.069 155 M CB 0.614 33.207 32.600 -0.011 0.000 1.622 155 M HN 0.265 nan 8.290 nan 0.000 0.459 156 D N 3.651 124.026 120.400 -0.042 0.000 2.225 156 D HA 0.385 5.025 4.640 -0.001 0.000 0.249 156 D C 0.133 176.387 176.300 -0.077 0.000 1.052 156 D CA 0.040 54.009 54.000 -0.051 0.000 0.909 156 D CB 1.378 42.152 40.800 -0.043 0.000 1.186 156 D HN 0.891 nan 8.370 nan 0.000 0.431 157 A N 0.974 123.746 122.820 -0.080 0.000 2.872 157 A HA -0.199 4.120 4.320 -0.001 0.000 0.273 157 A C 0.640 178.126 177.584 -0.164 0.000 1.442 157 A CA 0.453 52.430 52.037 -0.101 0.000 0.801 157 A CB -2.357 16.590 19.000 -0.088 0.000 1.031 157 A HN 0.829 nan 8.150 nan 0.000 0.582 158 C N 1.135 120.323 119.300 -0.187 0.000 2.648 158 C HA 0.464 4.923 4.460 -0.001 0.000 0.419 158 C C 0.524 175.281 174.990 -0.389 0.000 1.352 158 C CA -0.610 58.204 59.018 -0.339 0.000 1.816 158 C CB 0.150 27.726 27.740 -0.273 0.000 2.598 158 C HN 0.614 nan 8.230 nan 0.000 0.598 159 P HA 0.053 nan 4.420 nan 0.000 0.231 159 P C -0.373 176.799 177.300 -0.213 0.000 1.168 159 P CA 1.074 63.922 63.100 -0.421 0.000 0.779 159 P CB 0.079 31.489 31.700 -0.483 0.000 0.844 160 W N -0.702 120.592 121.300 -0.010 0.000 2.850 160 W HA 0.713 5.373 4.660 -0.001 0.000 0.349 160 W C -2.973 173.540 176.519 -0.011 0.000 1.133 160 W CA -3.539 53.799 57.345 -0.012 0.000 1.117 160 W CB -1.212 28.238 29.460 -0.017 0.000 1.442 160 W HN -0.364 nan 8.180 nan 0.000 0.575 161 P HA 0.117 nan 4.420 nan 0.000 0.269 161 P C -0.888 176.535 177.300 0.205 0.000 1.215 161 P CA 0.126 63.325 63.100 0.165 0.000 0.780 161 P CB 0.602 32.364 31.700 0.103 0.000 0.898 162 Q N 0.093 119.972 119.800 0.132 0.000 2.423 162 Q HA 0.617 4.956 4.340 -0.001 0.000 0.278 162 Q C -1.426 174.624 176.000 0.082 0.000 1.097 162 Q CA -1.060 54.819 55.803 0.126 0.000 0.809 162 Q CB 2.451 31.257 28.738 0.113 0.000 1.391 162 Q HN 0.087 nan 8.270 nan 0.000 0.428 163 V N 2.237 122.199 119.914 0.079 0.000 2.407 163 V HA 0.580 4.699 4.120 -0.001 0.000 0.291 163 V C -0.360 175.787 176.094 0.088 0.000 1.018 163 V CA -0.577 61.764 62.300 0.068 0.000 0.842 163 V CB 1.340 33.191 31.823 0.047 0.000 0.996 163 V HN 0.622 nan 8.190 nan 0.000 0.426 164 V N 1.984 121.952 119.914 0.089 0.000 3.167 164 V HA 0.801 4.920 4.120 -0.001 0.000 0.310 164 V C -0.255 175.906 176.094 0.112 0.000 1.207 164 V CA -0.566 61.793 62.300 0.100 0.000 1.059 164 V CB 2.334 34.205 31.823 0.079 0.000 1.079 164 V HN 0.616 nan 8.190 nan 0.000 0.446 165 T N 1.902 116.528 114.554 0.120 0.000 2.929 165 T HA 0.405 4.754 4.350 -0.001 0.000 0.284 165 T C -0.441 174.340 174.700 0.134 0.000 1.014 165 T CA 0.061 62.247 62.100 0.143 0.000 1.051 165 T CB 0.912 69.884 68.868 0.174 0.000 1.028 165 T HN 1.013 nan 8.240 nan 0.000 0.485 166 D N 2.703 123.192 120.400 0.149 0.000 2.608 166 D HA 0.022 4.661 4.640 -0.001 0.000 0.224 166 D C 0.715 177.131 176.300 0.194 0.000 1.123 166 D CA -0.268 53.825 54.000 0.155 0.000 1.030 166 D CB -0.059 40.825 40.800 0.140 0.000 1.093 166 D HN 0.283 nan 8.370 nan 0.000 0.497 167 N N 0.689 119.496 118.700 0.179 0.000 2.061 167 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 167 N C 1.298 176.945 175.510 0.228 0.000 1.030 167 N CA 0.996 54.153 53.050 0.178 0.000 0.856 167 N CB -0.315 38.206 38.487 0.058 0.000 1.023 167 N HN 0.370 nan 8.380 nan 0.000 0.424 168 F N 2.599 122.598 119.950 0.082 0.000 2.060 168 F HA -0.080 4.446 4.527 -0.001 0.000 0.295 168 F C 2.400 178.258 175.800 0.096 0.000 1.120 168 F CA 1.287 59.329 58.000 0.069 0.000 1.205 168 F CB -0.243 38.780 39.000 0.038 0.000 0.986 168 F HN -0.142 nan 8.300 nan 0.000 0.470 169 E N 0.764 121.005 120.200 0.067 0.000 2.085 169 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 169 E C 2.389 178.975 176.600 -0.022 0.000 0.994 169 E CA 1.274 57.649 56.400 -0.040 0.000 0.801 169 E CB -0.965 28.796 29.700 0.102 0.000 0.743 169 E HN 0.499 nan 8.360 nan 0.000 0.453 170 A N 1.327 124.202 122.820 0.092 0.000 1.877 170 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 170 A C 2.419 180.089 177.584 0.144 0.000 1.186 170 A CA 2.203 54.317 52.037 0.128 0.000 0.620 170 A CB -0.619 18.521 19.000 0.234 0.000 0.822 170 A HN 0.275 nan 8.150 nan 0.000 0.443 171 A N -0.188 122.769 122.820 0.230 0.000 1.877 171 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 171 A C 2.164 179.816 177.584 0.112 0.000 1.186 171 A CA 1.984 54.186 52.037 0.275 0.000 0.620 171 A CB -0.525 18.591 19.000 0.193 0.000 0.822 171 A HN 0.535 nan 8.150 nan 0.000 0.443 172 K N -0.210 120.117 120.400 -0.121 0.000 2.044 172 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 172 K C 2.140 178.710 176.600 -0.050 0.000 1.049 172 K CA 1.518 57.688 56.287 -0.194 0.000 0.927 172 K CB -0.364 31.835 32.500 -0.501 0.000 0.713 172 K HN 0.362 nan 8.250 nan 0.000 0.443 173 A N 0.908 123.708 122.820 -0.033 0.000 1.930 173 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 173 A C 2.314 179.922 177.584 0.040 0.000 1.175 173 A CA 1.786 53.822 52.037 -0.001 0.000 0.627 173 A CB -0.679 18.318 19.000 -0.005 0.000 0.815 173 A HN 0.509 nan 8.150 nan 0.000 0.443 174 A N -0.939 121.937 122.820 0.092 0.000 1.902 174 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 174 A C 2.308 180.069 177.584 0.294 0.000 1.181 174 A CA 2.291 54.414 52.037 0.144 0.000 0.623 174 A CB -1.258 17.829 19.000 0.145 0.000 0.818 174 A HN 0.419 nan 8.150 nan 0.000 0.443 175 T N -0.302 114.446 114.554 0.322 0.000 2.746 175 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 175 T C 2.024 176.859 174.700 0.225 0.000 1.039 175 T CA 1.928 64.223 62.100 0.324 0.000 1.142 175 T CB -0.556 68.447 68.868 0.225 0.000 0.866 175 T HN 0.541 nan 8.240 nan 0.000 0.444 176 T N 1.981 116.609 114.554 0.124 0.000 2.720 176 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 176 T C 2.370 177.104 174.700 0.056 0.000 1.037 176 T CA 1.232 63.376 62.100 0.073 0.000 1.144 176 T CB -0.555 68.331 68.868 0.029 0.000 0.864 176 T HN 0.437 nan 8.240 nan 0.000 0.444 177 A N 0.559 123.387 122.820 0.013 0.000 1.933 177 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 177 A C 1.956 179.455 177.584 -0.141 0.000 1.175 177 A CA 1.346 53.321 52.037 -0.103 0.000 0.628 177 A CB -0.901 17.972 19.000 -0.211 0.000 0.814 177 A HN 0.473 nan 8.150 nan 0.000 0.444 178 F N -0.355 119.620 119.950 0.041 0.000 2.206 178 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 178 F C 2.580 178.494 175.800 0.190 0.000 1.090 178 F CA 1.089 59.153 58.000 0.105 0.000 1.323 178 F CB -0.126 38.886 39.000 0.020 0.000 1.028 178 F HN 0.074 nan 8.300 nan 0.000 0.492 179 R N 0.351 121.017 120.500 0.277 0.000 2.081 179 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 179 R C 1.976 178.343 176.300 0.111 0.000 1.131 179 R CA 1.311 57.523 56.100 0.187 0.000 0.960 179 R CB -0.811 29.566 30.300 0.129 0.000 0.856 179 R HN 0.426 nan 8.270 nan 0.000 0.436 180 Q N 0.192 120.036 119.800 0.073 0.000 2.364 180 Q HA -0.123 4.216 4.340 -0.001 0.000 0.209 180 Q C 1.491 177.501 176.000 0.017 0.000 0.977 180 Q CA 0.912 56.731 55.803 0.027 0.000 0.885 180 Q CB 0.107 28.846 28.738 0.001 0.000 0.941 180 Q HN 0.413 nan 8.270 nan 0.000 0.464 181 Q N -1.287 118.546 119.800 0.056 0.000 2.319 181 Q HA 0.115 4.454 4.340 -0.001 0.000 0.202 181 Q C 0.865 176.804 176.000 -0.102 0.000 0.896 181 Q CA 0.587 56.409 55.803 0.031 0.000 0.942 181 Q CB 1.243 30.075 28.738 0.156 0.000 1.083 181 Q HN 0.533 nan 8.270 nan 0.000 0.510 182 G N 0.552 109.307 108.800 -0.076 0.000 2.259 182 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 182 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 182 G C -0.275 174.515 174.900 -0.183 0.000 1.001 182 G CA -0.575 44.417 45.100 -0.180 0.000 0.627 182 G HN 0.313 nan 8.290 nan 0.000 0.501 183 Y N 2.778 123.140 120.300 0.103 0.000 2.680 183 Y HA 0.356 4.905 4.550 -0.001 0.000 0.356 183 Y C 1.841 177.803 175.900 0.103 0.000 1.122 183 Y CA 0.446 58.610 58.100 0.106 0.000 1.509 183 Y CB 0.611 39.156 38.460 0.142 0.000 1.245 183 Y HN 0.196 nan 8.280 nan 0.000 0.513 184 Q N 1.038 120.949 119.800 0.185 0.000 2.391 184 Q HA -0.039 4.301 4.340 -0.001 0.000 0.211 184 Q C 0.268 176.386 176.000 0.197 0.000 0.908 184 Q CA 0.394 56.291 55.803 0.156 0.000 0.920 184 Q CB 0.462 29.259 28.738 0.099 0.000 1.056 184 Q HN 0.708 nan 8.270 nan 0.000 0.523 185 H N 0.966 120.094 119.070 0.095 0.000 2.597 185 H HA 0.386 4.941 4.556 -0.001 0.000 0.303 185 H C -1.108 174.263 175.328 0.072 0.000 1.057 185 H CA -0.501 55.589 56.048 0.070 0.000 1.261 185 H CB 0.751 30.543 29.762 0.051 0.000 1.397 185 H HN -0.198 nan 8.280 nan 0.000 0.461 186 V N 6.492 126.351 119.914 -0.092 0.000 2.394 186 V HA 0.140 4.259 4.120 -0.001 0.000 0.282 186 V C 0.047 176.001 176.094 -0.232 0.000 1.031 186 V CA -0.802 61.413 62.300 -0.142 0.000 0.881 186 V CB 1.490 33.332 31.823 0.032 0.000 0.982 186 V HN 0.518 nan 8.190 nan 0.000 0.451 187 V N 5.880 125.648 119.914 -0.243 0.000 2.313 187 V HA 0.288 4.408 4.120 -0.001 0.000 0.278 187 V C 0.012 176.096 176.094 -0.017 0.000 1.017 187 V CA -0.497 61.707 62.300 -0.161 0.000 0.823 187 V CB 1.581 33.282 31.823 -0.204 0.000 1.010 187 V HN 0.654 nan 8.190 nan 0.000 0.443 188 V N 6.612 126.531 119.914 0.008 0.000 2.432 188 V HA 0.326 4.445 4.120 -0.001 0.000 0.271 188 V C -0.076 176.003 176.094 -0.025 0.000 1.046 188 V CA -0.342 61.974 62.300 0.027 0.000 0.945 188 V CB 1.366 33.206 31.823 0.028 0.000 0.992 188 V HN 0.618 nan 8.190 nan 0.000 0.471 189 L N 5.662 126.903 121.223 0.029 0.000 2.305 189 L HA 0.839 5.178 4.340 -0.001 0.000 0.284 189 L C -0.193 176.644 176.870 -0.055 0.000 1.013 189 L CA 0.775 55.572 54.840 -0.073 0.000 0.819 189 L CB 1.674 43.736 42.059 0.005 0.000 1.227 189 L HN 0.829 nan 8.230 nan 0.000 0.417 190 T N 2.300 116.735 114.554 -0.198 0.000 2.792 190 T HA 0.561 4.910 4.350 -0.001 0.000 0.303 190 T C -0.736 173.916 174.700 -0.080 0.000 1.310 190 T CA -0.393 61.681 62.100 -0.042 0.000 1.007 190 T CB 1.256 70.083 68.868 -0.069 0.000 1.335 190 T HN 0.602 nan 8.240 nan 0.000 0.504 191 S N 1.484 117.321 115.700 0.228 0.000 2.617 191 S HA 0.313 4.782 4.470 -0.001 0.000 0.269 191 S C -0.303 174.309 174.600 0.019 0.000 1.292 191 S CA -0.664 57.667 58.200 0.218 0.000 1.010 191 S CB 0.443 63.824 63.200 0.302 0.000 0.944 191 S HN 0.719 nan 8.310 nan 0.000 0.536 192 E N 1.163 121.356 120.200 -0.011 0.000 2.820 192 E HA -0.102 4.247 4.350 -0.001 0.000 0.251 192 E C 0.678 177.245 176.600 -0.056 0.000 0.944 192 E CA -0.024 56.344 56.400 -0.053 0.000 0.955 192 E CB 0.070 29.748 29.700 -0.035 0.000 0.904 192 E HN 0.450 nan 8.360 nan 0.000 0.513 193 L N 3.204 124.368 121.223 -0.099 0.000 2.017 193 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 193 L C 2.509 179.352 176.870 -0.045 0.000 1.073 193 L CA 1.524 56.308 54.840 -0.093 0.000 0.745 193 L CB -0.346 41.617 42.059 -0.161 0.000 0.894 193 L HN 0.666 nan 8.230 nan 0.000 0.432 194 E N 0.338 120.513 120.200 -0.042 0.000 2.118 194 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 194 E C 2.117 178.706 176.600 -0.017 0.000 0.992 194 E CA 1.024 57.410 56.400 -0.023 0.000 0.804 194 E CB -0.003 29.683 29.700 -0.024 0.000 0.741 194 E HN 0.269 nan 8.360 nan 0.000 0.458 195 L N 0.346 121.557 121.223 -0.021 0.000 2.450 195 L HA -0.015 4.324 4.340 -0.001 0.000 0.224 195 L C 0.675 177.546 176.870 0.002 0.000 1.149 195 L CA 0.928 55.758 54.840 -0.016 0.000 0.816 195 L CB 0.040 42.086 42.059 -0.022 0.000 0.932 195 L HN -0.042 nan 8.230 nan 0.000 0.449 196 S N -1.983 113.719 115.700 0.003 0.000 2.562 196 S HA 0.345 4.814 4.470 -0.001 0.000 0.274 196 S C 0.743 175.345 174.600 0.003 0.000 1.160 196 S CA -0.824 57.384 58.200 0.013 0.000 0.933 196 S CB 0.971 64.180 63.200 0.015 0.000 1.100 196 S HN -0.026 nan 8.310 nan 0.000 0.468 197 R N 1.790 122.294 120.500 0.008 0.000 2.148 197 R HA -0.007 4.332 4.340 -0.001 0.000 0.223 197 R C 2.111 178.410 176.300 -0.003 0.000 1.088 197 R CA 1.798 57.900 56.100 0.004 0.000 0.985 197 R CB -1.257 29.046 30.300 0.005 0.000 0.880 197 R HN 0.886 nan 8.270 nan 0.000 0.451 198 T N -1.431 113.109 114.554 -0.022 0.000 2.812 198 T HA -0.033 4.316 4.350 -0.001 0.000 0.264 198 T C 1.950 176.599 174.700 -0.085 0.000 1.042 198 T CA 0.523 62.589 62.100 -0.056 0.000 1.140 198 T CB -0.061 68.750 68.868 -0.095 0.000 0.870 198 T HN 0.168 nan 8.240 nan 0.000 0.445 199 R N 1.281 121.736 120.500 -0.075 0.000 2.070 199 R HA -0.032 4.308 4.340 -0.001 0.000 0.233 199 R C 2.959 179.254 176.300 -0.008 0.000 1.137 199 R CA 1.731 57.785 56.100 -0.076 0.000 0.945 199 R CB -0.476 29.792 30.300 -0.054 0.000 0.845 199 R HN 0.507 nan 8.270 nan 0.000 0.430 200 Q N 0.284 120.097 119.800 0.021 0.000 2.152 200 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 200 Q C 1.984 178.054 176.000 0.117 0.000 0.985 200 Q CA 1.269 57.124 55.803 0.086 0.000 0.863 200 Q CB 0.035 28.806 28.738 0.055 0.000 0.904 200 Q HN 0.311 nan 8.270 nan 0.000 0.422 201 E N 0.337 120.582 120.200 0.075 0.000 2.107 201 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 201 E C 1.940 178.640 176.600 0.166 0.000 0.982 201 E CA 0.836 57.310 56.400 0.124 0.000 0.809 201 E CB 0.002 29.761 29.700 0.097 0.000 0.756 201 E HN 0.334 nan 8.360 nan 0.000 0.459 202 R N -0.325 120.208 120.500 0.056 0.000 2.115 202 R HA -0.128 4.211 4.340 -0.001 0.000 0.230 202 R C 2.281 178.597 176.300 0.027 0.000 1.111 202 R CA 1.023 57.132 56.100 0.016 0.000 0.976 202 R CB -0.322 29.863 30.300 -0.192 0.000 0.870 202 R HN 0.172 nan 8.270 nan 0.000 0.445 203 Y N 1.617 121.873 120.300 -0.074 0.000 2.263 203 Y HA -0.083 4.466 4.550 -0.001 0.000 0.292 203 Y C 2.343 178.242 175.900 -0.002 0.000 1.130 203 Y CA 1.114 59.165 58.100 -0.081 0.000 1.179 203 Y CB -0.136 38.286 38.460 -0.064 0.000 0.998 203 Y HN -0.166 nan 8.280 nan 0.000 0.532 204 R N -0.179 120.334 120.500 0.022 0.000 2.115 204 R HA -0.091 4.248 4.340 -0.001 0.000 0.230 204 R C 2.292 178.718 176.300 0.210 0.000 1.111 204 R CA 1.303 57.439 56.100 0.061 0.000 0.976 204 R CB -0.719 29.687 30.300 0.177 0.000 0.870 204 R HN 0.504 nan 8.270 nan 0.000 0.445 205 G N 0.808 109.687 108.800 0.132 0.000 2.403 205 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.216 205 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.216 205 G C 1.449 176.218 174.900 -0.219 0.000 1.154 205 G CA 0.450 45.364 45.100 -0.310 0.000 0.784 205 G HN 0.227 nan 8.290 nan 0.000 0.538 206 I N 0.561 121.033 120.570 -0.163 0.000 2.163 206 I HA -0.126 4.044 4.170 -0.001 0.000 0.240 206 I C 2.663 178.704 176.117 -0.127 0.000 1.081 206 I CA 0.783 62.000 61.300 -0.138 0.000 1.353 206 I CB -0.285 37.598 38.000 -0.195 0.000 1.054 206 I HN 0.101 nan 8.210 nan 0.000 0.407 207 L N 0.765 121.852 121.223 -0.225 0.000 2.129 207 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 207 L C 2.569 179.397 176.870 -0.070 0.000 1.087 207 L CA 1.215 55.947 54.840 -0.181 0.000 0.757 207 L CB -0.848 41.035 42.059 -0.294 0.000 0.896 207 L HN 0.259 nan 8.230 nan 0.000 0.434 208 A N -0.556 122.243 122.820 -0.035 0.000 2.239 208 A HA 0.253 4.572 4.320 -0.001 0.000 0.209 208 A C 1.984 179.564 177.584 -0.006 0.000 1.171 208 A CA 1.294 53.346 52.037 0.025 0.000 0.768 208 A CB -0.342 18.733 19.000 0.125 0.000 0.790 208 A HN 0.424 nan 8.150 nan 0.000 0.478 209 A N -2.143 120.665 122.820 -0.020 0.000 2.548 209 A HA 0.711 5.030 4.320 -0.001 0.000 0.236 209 A C 0.744 178.349 177.584 0.035 0.000 1.246 209 A CA 0.777 52.818 52.037 0.006 0.000 0.993 209 A CB 0.071 19.073 19.000 0.004 0.000 1.209 209 A HN 1.113 nan 8.150 nan 0.000 0.570 210 A N -1.541 121.296 122.820 0.028 0.000 2.435 210 A HA 0.679 4.998 4.320 -0.001 0.000 0.304 210 A C 0.550 178.159 177.584 0.042 0.000 1.064 210 A CA 0.471 52.539 52.037 0.052 0.000 0.727 210 A CB 0.780 19.823 19.000 0.071 0.000 1.284 210 A HN 0.685 nan 8.150 nan 0.000 0.415 211 Q N 0.465 120.299 119.800 0.057 0.000 1.967 211 Q HA 0.061 4.401 4.340 -0.001 0.000 0.196 211 Q C 0.587 176.626 176.000 0.064 0.000 0.978 211 Q CA 1.649 57.481 55.803 0.049 0.000 0.833 211 Q CB -0.622 28.143 28.738 0.046 0.000 0.898 211 Q HN 0.834 nan 8.270 nan 0.000 0.446 212 D N 0.813 121.270 120.400 0.095 0.000 2.344 212 D HA 0.380 5.019 4.640 -0.001 0.000 0.253 212 D C -1.431 174.994 176.300 0.208 0.000 1.255 212 D CA 0.004 54.087 54.000 0.139 0.000 0.894 212 D CB 0.435 41.319 40.800 0.140 0.000 1.067 212 D HN 0.151 nan 8.370 nan 0.000 0.492 213 V N 4.769 124.776 119.914 0.156 0.000 2.525 213 V HA 0.329 4.449 4.120 -0.001 0.000 0.299 213 V C -0.232 175.951 176.094 0.149 0.000 1.034 213 V CA -0.946 61.436 62.300 0.137 0.000 0.863 213 V CB 2.090 33.963 31.823 0.083 0.000 0.999 213 V HN 0.420 nan 8.190 nan 0.000 0.423 214 D N 2.322 122.803 120.400 0.136 0.000 2.340 214 D HA 0.620 5.259 4.640 -0.001 0.000 0.240 214 D C -0.974 175.360 176.300 0.056 0.000 1.001 214 D CA -0.260 53.804 54.000 0.107 0.000 0.888 214 D CB 3.144 44.026 40.800 0.137 0.000 1.310 214 D HN 0.366 nan 8.370 nan 0.000 0.474 215 V N 2.156 122.074 119.914 0.008 0.000 2.656 215 V HA 0.491 4.610 4.120 -0.001 0.000 0.307 215 V C -1.607 174.410 176.094 -0.129 0.000 1.051 215 V CA -0.716 61.535 62.300 -0.083 0.000 0.893 215 V CB 1.907 33.611 31.823 -0.198 0.000 0.999 215 V HN 0.312 nan 8.190 nan 0.000 0.426 216 L N 6.135 127.256 121.223 -0.170 0.000 2.366 216 L HA 0.612 4.951 4.340 -0.001 0.000 0.266 216 L C -0.137 176.564 176.870 -0.281 0.000 1.010 216 L CA 0.058 54.770 54.840 -0.213 0.000 0.879 216 L CB 1.234 43.155 42.059 -0.231 0.000 1.228 216 L HN 0.748 nan 8.230 nan 0.000 0.439 217 E N 3.172 123.220 120.200 -0.253 0.000 2.313 217 E HA 0.448 4.798 4.350 -0.001 0.000 0.276 217 E C -0.925 175.493 176.600 -0.304 0.000 1.031 217 E CA -0.427 55.818 56.400 -0.258 0.000 0.857 217 E CB 1.858 31.444 29.700 -0.190 0.000 1.040 217 E HN 0.410 nan 8.360 nan 0.000 0.408 218 V N 2.362 122.042 119.914 -0.390 0.000 2.555 218 V HA 0.197 4.317 4.120 -0.001 0.000 0.302 218 V C -0.243 175.733 176.094 -0.197 0.000 1.038 218 V CA -0.807 61.207 62.300 -0.476 0.000 0.887 218 V CB 2.089 33.206 31.823 -1.176 0.000 0.991 218 V HN 0.595 nan 8.190 nan 0.000 0.434 219 S N 2.918 118.587 115.700 -0.052 0.000 2.404 219 S HA 0.218 4.687 4.470 -0.001 0.000 0.309 219 S C 1.016 175.767 174.600 0.250 0.000 1.076 219 S CA -0.517 57.735 58.200 0.087 0.000 1.095 219 S CB 0.687 63.942 63.200 0.092 0.000 0.972 219 S HN 0.818 nan 8.310 nan 0.000 0.484 220 E N 1.979 122.339 120.200 0.266 0.000 2.209 220 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 220 E C 1.938 178.750 176.600 0.353 0.000 0.993 220 E CA 1.418 58.041 56.400 0.372 0.000 0.819 220 E CB -0.013 29.831 29.700 0.241 0.000 0.745 220 E HN 0.760 nan 8.360 nan 0.000 0.477 221 S N 0.292 116.126 115.700 0.225 0.000 2.371 221 S HA -0.068 4.401 4.470 -0.001 0.000 0.224 221 S C 1.202 175.894 174.600 0.154 0.000 1.029 221 S CA 0.609 58.899 58.200 0.150 0.000 0.978 221 S CB 0.138 63.386 63.200 0.079 0.000 0.833 221 S HN 0.120 nan 8.310 nan 0.000 0.466 222 S N 0.620 116.432 115.700 0.187 0.000 2.511 222 S HA 0.625 5.094 4.470 -0.001 0.000 0.233 222 S C -0.933 173.781 174.600 0.190 0.000 1.104 222 S CA -1.036 57.238 58.200 0.123 0.000 1.129 222 S CB 0.264 63.502 63.200 0.064 0.000 1.159 222 S HN 0.717 nan 8.310 nan 0.000 0.451 223 Y N 0.221 120.573 120.300 0.087 0.000 2.562 223 Y HA 0.829 5.378 4.550 -0.002 0.000 0.345 223 Y C -0.960 175.008 175.900 0.113 0.000 1.045 223 Y CA -1.233 56.913 58.100 0.076 0.000 1.028 223 Y CB 0.894 39.399 38.460 0.075 0.000 1.297 223 Y HN 0.539 nan 8.280 nan 0.000 0.463 224 N N 0.502 119.288 118.700 0.145 0.000 2.405 224 N HA 0.195 4.934 4.740 -0.001 0.000 0.299 224 N C 0.450 176.144 175.510 0.306 0.000 1.075 224 N CA -0.359 52.747 53.050 0.094 0.000 0.884 224 N CB 0.968 39.504 38.487 0.081 0.000 1.194 224 N HN 0.910 nan 8.380 nan 0.000 0.491 225 H N 1.573 120.774 119.070 0.218 0.000 2.253 225 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 225 H C 1.754 177.334 175.328 0.420 0.000 1.064 225 H CA 2.906 59.200 56.048 0.409 0.000 1.264 225 H CB -0.279 29.607 29.762 0.207 0.000 1.371 225 H HN 0.612 nan 8.280 nan 0.000 0.493 226 S N -0.447 115.338 115.700 0.143 0.000 2.442 226 S HA -0.209 4.261 4.470 -0.001 0.000 0.236 226 S C 2.099 176.755 174.600 0.094 0.000 1.007 226 S CA 1.352 59.596 58.200 0.073 0.000 0.965 226 S CB -0.265 63.000 63.200 0.108 0.000 0.773 226 S HN 0.661 nan 8.310 nan 0.000 0.504 227 E N 1.759 122.012 120.200 0.089 0.000 2.028 227 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 227 E C 1.843 178.430 176.600 -0.022 0.000 0.988 227 E CA 1.668 58.094 56.400 0.042 0.000 0.799 227 E CB -0.767 28.964 29.700 0.052 0.000 0.755 227 E HN 0.317 nan 8.360 nan 0.000 0.447 228 V N 0.666 120.552 119.914 -0.048 0.000 2.343 228 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 228 V C 2.396 178.268 176.094 -0.371 0.000 1.051 228 V CA 2.258 64.376 62.300 -0.302 0.000 1.036 228 V CB -0.918 30.577 31.823 -0.547 0.000 0.654 228 V HN 0.492 nan 8.190 nan 0.000 0.451 229 H N 0.305 119.197 119.070 -0.297 0.000 2.265 229 H HA -0.208 4.348 4.556 -0.001 0.000 0.295 229 H C 2.401 177.666 175.328 -0.106 0.000 1.084 229 H CA 2.301 58.258 56.048 -0.151 0.000 1.261 229 H CB -0.121 29.601 29.762 -0.066 0.000 1.360 229 H HN 0.286 nan 8.280 nan 0.000 0.487 230 Q N -0.069 119.710 119.800 -0.036 0.000 2.152 230 Q HA -0.192 4.147 4.340 -0.001 0.000 0.206 230 Q C 2.562 178.482 176.000 -0.134 0.000 0.985 230 Q CA 1.728 57.486 55.803 -0.075 0.000 0.863 230 Q CB -0.350 28.400 28.738 0.020 0.000 0.904 230 Q HN 0.362 nan 8.270 nan 0.000 0.422 231 R N 0.901 121.315 120.500 -0.143 0.000 2.075 231 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 231 R C 2.141 178.342 176.300 -0.166 0.000 1.126 231 R CA 0.873 56.889 56.100 -0.141 0.000 0.963 231 R CB -0.860 29.349 30.300 -0.150 0.000 0.858 231 R HN 0.240 nan 8.270 nan 0.000 0.435 232 L N 0.278 121.362 121.223 -0.231 0.000 2.042 232 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 232 L C 1.814 178.580 176.870 -0.173 0.000 1.076 232 L CA 2.340 57.056 54.840 -0.207 0.000 0.749 232 L CB -0.999 40.917 42.059 -0.238 0.000 0.893 232 L HN 0.258 nan 8.230 nan 0.000 0.432 233 T N -0.984 113.431 114.554 -0.232 0.000 2.881 233 T HA -0.216 4.133 4.350 -0.001 0.000 0.270 233 T C 1.742 176.380 174.700 -0.103 0.000 1.068 233 T CA 1.531 63.518 62.100 -0.187 0.000 1.131 233 T CB -0.095 68.618 68.868 -0.258 0.000 0.871 233 T HN 0.516 nan 8.240 nan 0.000 0.479 234 Q N 0.207 119.950 119.800 -0.095 0.000 2.049 234 Q HA 0.030 4.369 4.340 -0.001 0.000 0.198 234 Q C 2.242 178.227 176.000 -0.025 0.000 0.971 234 Q CA 0.963 56.734 55.803 -0.053 0.000 0.833 234 Q CB -0.147 28.559 28.738 -0.054 0.000 0.896 234 Q HN 0.459 nan 8.270 nan 0.000 0.434 235 L N 0.386 121.593 121.223 -0.027 0.000 2.093 235 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 235 L C 2.378 179.316 176.870 0.112 0.000 1.085 235 L CA 0.796 55.656 54.840 0.032 0.000 0.755 235 L CB -0.272 41.788 42.059 0.002 0.000 0.904 235 L HN 0.310 nan 8.230 nan 0.000 0.435 236 I N -0.857 119.732 120.570 0.031 0.000 2.286 236 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 236 I C 2.290 178.461 176.117 0.090 0.000 1.115 236 I CA 1.519 62.845 61.300 0.043 0.000 1.392 236 I CB -0.212 37.758 38.000 -0.050 0.000 1.065 236 I HN 0.180 nan 8.210 nan 0.000 0.418 237 T N 0.449 115.025 114.554 0.037 0.000 3.107 237 T HA -0.011 4.338 4.350 -0.001 0.000 0.249 237 T C 1.696 176.402 174.700 0.010 0.000 1.096 237 T CA 0.116 62.230 62.100 0.022 0.000 1.012 237 T CB -0.027 68.839 68.868 -0.002 0.000 0.977 237 T HN 0.492 nan 8.240 nan 0.000 0.527 238 Q N 1.249 121.055 119.800 0.010 0.000 2.124 238 Q HA -0.051 4.289 4.340 -0.001 0.000 0.202 238 Q C 0.700 176.666 176.000 -0.056 0.000 0.977 238 Q CA 1.117 56.902 55.803 -0.030 0.000 0.850 238 Q CB -0.349 28.363 28.738 -0.043 0.000 0.901 238 Q HN 0.598 nan 8.270 nan 0.000 0.429 239 N N -0.801 117.849 118.700 -0.083 0.000 3.038 239 N HA 0.180 4.919 4.740 -0.001 0.000 0.307 239 N C -0.731 174.755 175.510 -0.041 0.000 1.441 239 N CA -0.547 52.453 53.050 -0.083 0.000 0.772 239 N CB 0.474 38.876 38.487 -0.143 0.000 1.651 239 N HN -0.196 nan 8.380 nan 0.000 0.593 240 D N -0.994 119.385 120.400 -0.034 0.000 2.349 240 D HA 0.002 4.641 4.640 -0.001 0.000 0.215 240 D C -0.246 176.057 176.300 0.004 0.000 1.016 240 D CA 0.444 54.438 54.000 -0.010 0.000 0.870 240 D CB 0.003 40.795 40.800 -0.014 0.000 0.917 240 D HN 0.476 nan 8.370 nan 0.000 0.524 241 Q N 1.199 120.998 119.800 -0.001 0.000 2.315 241 Q HA 0.033 4.372 4.340 -0.001 0.000 0.289 241 Q C 0.194 176.252 176.000 0.097 0.000 1.044 241 Q CA 0.481 56.306 55.803 0.036 0.000 0.920 241 Q CB 0.913 29.675 28.738 0.040 0.000 1.214 241 Q HN -0.009 nan 8.270 nan 0.000 0.392 242 K N 1.702 122.139 120.400 0.063 0.000 2.485 242 K HA 0.056 4.375 4.320 -0.001 0.000 0.277 242 K C -0.461 176.298 176.600 0.265 0.000 0.990 242 K CA 0.521 56.861 56.287 0.088 0.000 0.994 242 K CB 0.505 32.889 32.500 -0.193 0.000 0.906 242 K HN 0.480 nan 8.250 nan 0.000 0.488 243 T N 1.316 116.067 114.554 0.329 0.000 2.876 243 T HA 0.395 4.744 4.350 -0.001 0.000 0.289 243 T C -0.816 173.890 174.700 0.009 0.000 1.014 243 T CA -0.845 61.359 62.100 0.173 0.000 0.986 243 T CB 1.584 70.505 68.868 0.088 0.000 1.021 243 T HN 0.236 nan 8.240 nan 0.000 0.458 244 V N 1.334 121.138 119.914 -0.182 0.000 2.409 244 V HA 0.772 4.891 4.120 -0.001 0.000 0.291 244 V C 0.168 176.066 176.094 -0.326 0.000 1.020 244 V CA -1.271 60.767 62.300 -0.436 0.000 0.848 244 V CB 1.130 32.583 31.823 -0.618 0.000 0.990 244 V HN 1.094 nan 8.190 nan 0.000 0.430 245 A N 5.101 127.707 122.820 -0.356 0.000 2.302 245 A HA 0.678 4.997 4.320 -0.001 0.000 0.295 245 A C -0.783 176.805 177.584 0.006 0.000 1.235 245 A CA -0.178 51.733 52.037 -0.210 0.000 0.876 245 A CB -0.027 18.697 19.000 -0.460 0.000 1.133 245 A HN 0.877 nan 8.150 nan 0.000 0.533 246 F N 3.526 123.476 119.950 -0.001 0.000 2.347 246 F HA 0.540 5.066 4.527 -0.001 0.000 0.366 246 F C 0.550 176.467 175.800 0.196 0.000 1.107 246 F CA -0.853 57.190 58.000 0.072 0.000 1.058 246 F CB 0.867 39.860 39.000 -0.011 0.000 1.236 246 F HN 0.679 nan 8.300 nan 0.000 0.456 247 A N 5.931 129.139 122.820 0.645 0.000 2.320 247 A HA 0.362 4.681 4.320 -0.001 0.000 0.287 247 A C 0.173 178.063 177.584 0.509 0.000 1.181 247 A CA -0.432 51.849 52.037 0.407 0.000 0.831 247 A CB 0.778 19.826 19.000 0.081 0.000 1.102 247 A HN 0.870 nan 8.150 nan 0.000 0.513 248 L N 1.186 122.612 121.223 0.338 0.000 2.492 248 L HA 0.219 4.559 4.340 -0.001 0.000 0.223 248 L C 1.017 177.964 176.870 0.128 0.000 1.132 248 L CA 1.468 56.440 54.840 0.221 0.000 0.850 248 L CB -0.589 41.491 42.059 0.034 0.000 0.966 248 L HN 0.740 nan 8.230 nan 0.000 0.454 249 K N -0.867 119.638 120.400 0.175 0.000 2.464 249 K HA 0.124 4.444 4.320 -0.001 0.000 0.253 249 K C 0.742 177.326 176.600 -0.028 0.000 0.933 249 K CA -0.374 55.917 56.287 0.006 0.000 0.801 249 K CB 1.924 34.339 32.500 -0.142 0.000 1.271 249 K HN -0.105 nan 8.250 nan 0.000 0.430 250 E N 3.031 123.203 120.200 -0.046 0.000 2.070 250 E HA -0.275 4.074 4.350 -0.001 0.000 0.197 250 E C 1.546 178.063 176.600 -0.139 0.000 1.004 250 E CA 2.136 58.505 56.400 -0.053 0.000 0.805 250 E CB 0.130 29.828 29.700 -0.003 0.000 0.744 250 E HN 0.635 nan 8.360 nan 0.000 0.451 251 R N -0.283 120.051 120.500 -0.276 0.000 2.103 251 R HA -0.182 4.157 4.340 -0.001 0.000 0.242 251 R C 2.139 178.311 176.300 -0.214 0.000 1.142 251 R CA 1.839 57.731 56.100 -0.347 0.000 0.960 251 R CB -1.135 28.788 30.300 -0.628 0.000 0.858 251 R HN 0.344 nan 8.270 nan 0.000 0.439 252 W N 1.178 122.462 121.300 -0.027 0.000 2.388 252 W HA -0.014 4.646 4.660 -0.000 0.000 0.294 252 W C 2.298 178.707 176.519 -0.183 0.000 1.212 252 W CA -0.209 57.152 57.345 0.027 0.000 1.271 252 W CB -0.149 29.309 29.460 -0.003 0.000 1.126 252 W HN 0.090 nan 8.180 nan 0.000 0.535 253 L N 0.325 121.431 121.223 -0.195 0.000 2.056 253 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 253 L C 2.152 178.856 176.870 -0.276 0.000 1.078 253 L CA 1.409 55.837 54.840 -0.685 0.000 0.749 253 L CB -0.362 41.448 42.059 -0.415 0.000 0.901 253 L HN 0.023 nan 8.230 nan 0.000 0.433 254 L N -0.704 120.462 121.223 -0.094 0.000 2.156 254 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 254 L C 2.452 179.335 176.870 0.022 0.000 1.095 254 L CA 1.244 56.087 54.840 0.005 0.000 0.770 254 L CB -0.463 41.610 42.059 0.024 0.000 0.914 254 L HN 0.366 nan 8.230 nan 0.000 0.439 255 E N 0.010 120.200 120.200 -0.017 0.000 2.086 255 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 255 E C 1.789 178.261 176.600 -0.213 0.000 0.975 255 E CA 0.917 57.217 56.400 -0.165 0.000 0.813 255 E CB 0.186 29.709 29.700 -0.295 0.000 0.768 255 E HN 0.412 nan 8.360 nan 0.000 0.457 256 F N -1.220 118.902 119.950 0.286 0.000 2.717 256 F HA 0.154 4.681 4.527 -0.001 0.000 0.297 256 F C 1.384 177.494 175.800 0.516 0.000 1.113 256 F CA -0.182 58.047 58.000 0.381 0.000 1.319 256 F CB 0.290 39.487 39.000 0.327 0.000 1.097 256 F HN 0.031 nan 8.300 nan 0.000 0.595 257 F N 0.686 120.808 119.950 0.288 0.000 2.270 257 F HA 0.148 4.675 4.527 -0.001 0.000 0.295 257 F C -0.428 175.459 175.800 0.145 0.000 1.087 257 F CA -0.440 57.671 58.000 0.186 0.000 1.365 257 F CB -2.414 36.665 39.000 0.132 0.000 1.056 257 F HN -0.092 nan 8.300 nan 0.000 0.506 258 P HA -0.169 nan 4.420 nan 0.000 0.216 258 P C 1.317 178.721 177.300 0.174 0.000 1.153 258 P CA 1.747 64.971 63.100 0.206 0.000 0.858 258 P CB -0.069 31.726 31.700 0.159 0.000 0.789 259 N N -1.108 117.713 118.700 0.202 0.000 2.331 259 N HA -0.075 4.664 4.740 -0.001 0.000 0.180 259 N C 1.206 176.827 175.510 0.185 0.000 1.019 259 N CA 0.621 53.779 53.050 0.180 0.000 0.881 259 N CB -0.290 38.312 38.487 0.192 0.000 0.972 259 N HN 0.072 nan 8.380 nan 0.000 0.435 260 L N 0.825 122.171 121.223 0.205 0.000 2.395 260 L HA 0.054 4.394 4.340 -0.001 0.000 0.218 260 L C 1.877 178.786 176.870 0.065 0.000 1.130 260 L CA 0.814 55.728 54.840 0.124 0.000 0.826 260 L CB -0.108 41.994 42.059 0.071 0.000 0.941 260 L HN 0.166 nan 8.230 nan 0.000 0.451 261 I N -1.687 118.931 120.570 0.081 0.000 2.703 261 I HA -0.141 4.028 4.170 -0.001 0.000 0.259 261 I C 2.031 178.183 176.117 0.059 0.000 1.151 261 I CA 0.783 62.117 61.300 0.056 0.000 1.470 261 I CB 0.098 38.139 38.000 0.070 0.000 1.112 261 I HN 0.104 nan 8.210 nan 0.000 0.437 262 I N 0.457 121.071 120.570 0.074 0.000 2.584 262 I HA -0.171 3.998 4.170 -0.001 0.000 0.255 262 I C 2.494 178.647 176.117 0.060 0.000 1.145 262 I CA 1.070 62.408 61.300 0.063 0.000 1.462 262 I CB -0.069 37.970 38.000 0.066 0.000 1.102 262 I HN 0.220 nan 8.210 nan 0.000 0.433 263 S N 0.015 115.758 115.700 0.073 0.000 2.527 263 S HA 0.141 4.610 4.470 -0.001 0.000 0.222 263 S C 1.710 176.341 174.600 0.051 0.000 0.985 263 S CA 0.568 58.809 58.200 0.069 0.000 0.921 263 S CB 0.374 63.631 63.200 0.095 0.000 0.772 263 S HN 0.571 nan 8.310 nan 0.000 0.529 264 G N 0.661 109.488 108.800 0.044 0.000 2.194 264 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.236 264 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.236 264 G C 0.506 175.420 174.900 0.023 0.000 0.987 264 G CA 0.280 45.398 45.100 0.032 0.000 0.635 264 G HN 0.528 nan 8.290 nan 0.000 0.520 265 L N 1.035 122.271 121.223 0.021 0.000 1.989 265 L HA 0.309 4.648 4.340 -0.001 0.000 0.211 265 L C 1.536 178.396 176.870 -0.017 0.000 1.071 265 L CA 1.706 56.547 54.840 0.002 0.000 0.749 265 L CB -0.223 41.831 42.059 -0.008 0.000 0.890 265 L HN 0.409 nan 8.230 nan 0.000 0.431 266 I N 1.271 121.821 120.570 -0.034 0.000 2.347 266 I HA 0.061 4.230 4.170 -0.001 0.000 0.294 266 I C 0.132 176.240 176.117 -0.014 0.000 1.090 266 I CA 0.142 61.407 61.300 -0.060 0.000 1.314 266 I CB 0.210 38.142 38.000 -0.113 0.000 1.423 266 I HN 0.336 nan 8.210 nan 0.000 0.503 267 D N 3.638 124.044 120.400 0.010 0.000 2.500 267 D HA 0.024 4.664 4.640 -0.001 0.000 0.217 267 D C 0.379 176.714 176.300 0.057 0.000 1.159 267 D CA -0.371 53.648 54.000 0.032 0.000 0.828 267 D CB -0.030 40.791 40.800 0.035 0.000 1.039 267 D HN 0.358 nan 8.370 nan 0.000 0.512 268 N N 0.180 118.927 118.700 0.079 0.000 2.747 268 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 268 N C 0.331 175.961 175.510 0.201 0.000 1.107 268 N CA 1.145 54.282 53.050 0.145 0.000 0.707 268 N CB -0.891 37.652 38.487 0.092 0.000 1.054 268 N HN 0.510 nan 8.380 nan 0.000 0.555 269 Q N -3.834 116.075 119.800 0.181 0.000 2.427 269 Q HA 0.171 4.511 4.340 -0.001 0.000 0.249 269 Q C 1.231 177.273 176.000 0.070 0.000 0.783 269 Q CA 0.921 56.785 55.803 0.101 0.000 0.978 269 Q CB 0.500 29.270 28.738 0.053 0.000 1.273 269 Q HN 0.287 nan 8.270 nan 0.000 0.524 270 T N -0.420 114.207 114.554 0.121 0.000 2.964 270 T HA 0.276 4.625 4.350 -0.001 0.000 0.250 270 T C -0.343 174.482 174.700 0.208 0.000 0.982 270 T CA 0.184 62.345 62.100 0.102 0.000 0.959 270 T CB 0.781 69.682 68.868 0.054 0.000 1.141 270 T HN -0.059 nan 8.240 nan 0.000 0.494 271 V N 1.604 121.641 119.914 0.205 0.000 2.612 271 V HA 0.624 4.743 4.120 -0.001 0.000 0.301 271 V C -0.233 175.862 176.094 0.002 0.000 1.059 271 V CA -0.783 61.584 62.300 0.111 0.000 0.886 271 V CB 1.507 33.334 31.823 0.007 0.000 1.007 271 V HN 0.294 nan 8.190 nan 0.000 0.426 272 T N 2.680 117.101 114.554 -0.222 0.000 2.724 272 T HA 0.961 5.310 4.350 -0.001 0.000 0.274 272 T C -0.944 173.470 174.700 -0.476 0.000 0.984 272 T CA 0.145 62.028 62.100 -0.361 0.000 1.024 272 T CB 2.021 70.546 68.868 -0.572 0.000 1.320 272 T HN 1.276 nan 8.240 nan 0.000 0.555 273 A N 0.505 123.056 122.820 -0.449 0.000 2.589 273 A HA 0.748 5.067 4.320 -0.001 0.000 0.296 273 A C -0.432 176.956 177.584 -0.326 0.000 1.062 273 A CA -0.383 51.362 52.037 -0.487 0.000 0.686 273 A CB 1.687 20.285 19.000 -0.670 0.000 1.282 273 A HN 0.920 nan 8.150 nan 0.000 0.404 274 T N -0.843 113.529 114.554 -0.304 0.000 2.645 274 T HA 0.897 5.247 4.350 -0.001 0.000 0.300 274 T C -0.198 174.400 174.700 -0.170 0.000 1.210 274 T CA 0.581 62.507 62.100 -0.290 0.000 1.034 274 T CB 1.432 69.923 68.868 -0.628 0.000 1.537 274 T HN 2.683 nan 8.240 nan 0.000 0.492 275 G N 0.113 108.752 108.800 -0.268 0.000 2.337 275 G HA2 0.373 4.333 3.960 -0.001 0.000 0.298 275 G HA3 0.373 4.333 3.960 -0.001 0.000 0.298 275 G C -1.952 172.961 174.900 0.022 0.000 1.335 275 G CA -0.910 44.224 45.100 0.056 0.000 0.875 275 G HN 0.615 nan 8.290 nan 0.000 0.579 276 F N 1.330 121.384 119.950 0.173 0.000 2.413 276 F HA 0.646 5.172 4.527 -0.001 0.000 0.359 276 F C 0.856 176.690 175.800 0.057 0.000 1.122 276 F CA 0.655 58.726 58.000 0.118 0.000 1.160 276 F CB 1.665 40.734 39.000 0.114 0.000 1.146 276 F HN 0.805 nan 8.300 nan 0.000 0.514 277 A N 3.075 125.984 122.820 0.148 0.000 2.540 277 A HA 0.442 4.762 4.320 -0.001 0.000 0.297 277 A C -0.435 177.184 177.584 0.060 0.000 1.056 277 A CA -0.731 51.351 52.037 0.074 0.000 0.700 277 A CB 1.224 20.215 19.000 -0.015 0.000 1.280 277 A HN 0.657 nan 8.150 nan 0.000 0.398 278 D N 0.637 121.086 120.400 0.083 0.000 2.454 278 D HA 0.069 4.708 4.640 -0.001 0.000 0.214 278 D C 0.155 176.355 176.300 -0.167 0.000 1.088 278 D CA 0.660 54.728 54.000 0.114 0.000 0.855 278 D CB 0.667 41.705 40.800 0.397 0.000 1.025 278 D HN 0.535 nan 8.370 nan 0.000 0.502 279 T N 2.138 116.369 114.554 -0.538 0.000 2.928 279 T HA -0.017 4.333 4.350 -0.001 0.000 0.305 279 T C 1.067 175.355 174.700 -0.687 0.000 1.035 279 T CA 0.170 61.668 62.100 -1.004 0.000 1.145 279 T CB 1.342 69.492 68.868 -1.197 0.000 0.963 279 T HN 0.024 nan 8.240 nan 0.000 0.545 280 D N 2.675 122.743 120.400 -0.554 0.000 2.103 280 D HA -0.078 4.561 4.640 -0.001 0.000 0.199 280 D C 2.053 178.209 176.300 -0.241 0.000 0.978 280 D CA 1.066 54.901 54.000 -0.275 0.000 0.829 280 D CB -0.219 40.525 40.800 -0.094 0.000 0.981 280 D HN 0.755 nan 8.370 nan 0.000 0.464 281 F N 1.606 121.503 119.950 -0.089 0.000 2.287 281 F HA -0.114 4.412 4.527 -0.001 0.000 0.301 281 F C 2.094 177.873 175.800 -0.035 0.000 1.069 281 F CA 0.598 58.566 58.000 -0.053 0.000 1.372 281 F CB -1.189 37.781 39.000 -0.050 0.000 1.056 281 F HN -0.080 nan 8.300 nan 0.000 0.523 282 I N 0.513 120.942 120.570 -0.234 0.000 2.617 282 I HA 0.005 4.174 4.170 -0.001 0.000 0.256 282 I C 2.898 178.998 176.117 -0.028 0.000 1.167 282 I CA 0.965 62.236 61.300 -0.048 0.000 1.469 282 I CB -1.209 36.719 38.000 -0.120 0.000 1.098 282 I HN 0.177 nan 8.210 nan 0.000 0.436 283 R N 2.444 122.894 120.500 -0.083 0.000 2.112 283 R HA -0.094 4.245 4.340 -0.001 0.000 0.242 283 R C 1.759 178.059 176.300 0.000 0.000 1.137 283 R CA 1.780 57.854 56.100 -0.043 0.000 0.944 283 R CB -1.804 28.462 30.300 -0.056 0.000 0.857 283 R HN 0.513 nan 8.270 nan 0.000 0.435 284 R N 0.782 121.294 120.500 0.020 0.000 3.688 284 R HA 0.343 4.682 4.340 -0.001 0.000 0.194 284 R C -0.196 176.137 176.300 0.056 0.000 1.677 284 R CA 0.035 56.158 56.100 0.040 0.000 1.351 284 R CB -0.297 30.036 30.300 0.055 0.000 1.338 284 R HN 0.389 nan 8.270 nan 0.000 0.731 289 L N 1.916 123.150 121.223 0.019 0.000 2.418 289 L HA 0.430 4.769 4.340 -0.001 0.000 0.265 289 L C 0.363 177.243 176.870 0.017 0.000 1.143 289 L CA -0.516 54.337 54.840 0.023 0.000 0.809 289 L CB 1.646 43.725 42.059 0.033 0.000 1.124 289 L HN 0.467 nan 8.230 nan 0.000 0.456 290 T N 3.723 118.302 114.554 0.042 0.000 2.743 290 T HA 0.612 4.962 4.350 -0.001 0.000 0.292 290 T C -0.236 174.472 174.700 0.014 0.000 0.972 290 T CA -0.306 61.805 62.100 0.019 0.000 0.967 290 T CB 0.239 69.098 68.868 -0.015 0.000 0.926 290 T HN 0.244 nan 8.240 nan 0.000 0.459 291 L N 3.612 124.814 121.223 -0.035 0.000 2.301 291 L HA 0.694 5.034 4.340 -0.001 0.000 0.264 291 L C -0.474 176.328 176.870 -0.113 0.000 1.016 291 L CA -1.318 53.476 54.840 -0.076 0.000 0.821 291 L CB 1.822 43.848 42.059 -0.055 0.000 1.346 291 L HN 0.470 nan 8.230 nan 0.000 0.429 292 I N 0.727 121.183 120.570 -0.192 0.000 2.321 292 I HA 0.308 4.478 4.170 -0.001 0.000 0.291 292 I C 0.065 176.121 176.117 -0.101 0.000 0.998 292 I CA -0.283 60.876 61.300 -0.237 0.000 1.227 292 I CB 1.670 39.316 38.000 -0.590 0.000 1.368 292 I HN 0.613 nan 8.210 nan 0.000 0.466 293 T N 1.430 115.979 114.554 -0.007 0.000 2.824 293 T HA 0.319 4.668 4.350 -0.001 0.000 0.280 293 T C 0.341 175.138 174.700 0.161 0.000 0.995 293 T CA -0.688 61.468 62.100 0.094 0.000 1.009 293 T CB 2.000 70.917 68.868 0.082 0.000 0.955 293 T HN 0.605 nan 8.240 nan 0.000 0.452 294 Q N 1.265 121.225 119.800 0.267 0.000 2.424 294 Q HA 0.157 4.496 4.340 -0.001 0.000 0.204 294 Q C -0.049 176.105 176.000 0.256 0.000 0.933 294 Q CA -0.010 55.984 55.803 0.317 0.000 0.929 294 Q CB -0.118 28.906 28.738 0.476 0.000 1.037 294 Q HN 0.936 nan 8.270 nan 0.000 0.511 295 N N 0.051 118.873 118.700 0.203 0.000 2.746 295 N HA -0.139 4.600 4.740 -0.001 0.000 0.250 295 N C -2.302 173.269 175.510 0.101 0.000 1.055 295 N CA -0.005 53.133 53.050 0.146 0.000 0.699 295 N CB -0.290 38.272 38.487 0.125 0.000 0.919 295 N HN 0.293 nan 8.380 nan 0.000 0.548 296 P HA -0.242 nan 4.420 nan 0.000 0.216 296 P C 1.246 178.419 177.300 -0.212 0.000 1.150 296 P CA 1.156 64.076 63.100 -0.301 0.000 0.843 296 P CB -0.020 31.319 31.700 -0.602 0.000 0.787 297 F N 0.666 120.502 119.950 -0.191 0.000 2.134 297 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 297 F C 2.256 177.990 175.800 -0.110 0.000 1.097 297 F CA 1.093 59.001 58.000 -0.153 0.000 1.264 297 F CB -0.836 38.103 39.000 -0.102 0.000 1.001 297 F HN -0.240 nan 8.300 nan 0.000 0.479 298 L N 0.170 121.484 121.223 0.153 0.000 2.093 298 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 298 L C 2.188 179.041 176.870 -0.029 0.000 1.085 298 L CA 1.780 56.671 54.840 0.084 0.000 0.755 298 L CB -0.635 41.494 42.059 0.117 0.000 0.904 298 L HN 0.217 nan 8.230 nan 0.000 0.435 299 M N -1.254 118.322 119.600 -0.040 0.000 2.175 299 M HA -0.100 4.379 4.480 -0.001 0.000 0.264 299 M C 2.124 178.351 176.300 -0.120 0.000 1.063 299 M CA 1.642 56.916 55.300 -0.043 0.000 1.119 299 M CB -0.957 31.644 32.600 0.001 0.000 1.377 299 M HN 0.444 nan 8.290 nan 0.000 0.415 300 G N -0.154 108.510 108.800 -0.227 0.000 2.402 300 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.216 300 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.216 300 G C 1.607 176.327 174.900 -0.300 0.000 1.162 300 G CA 0.880 45.811 45.100 -0.282 0.000 0.777 300 G HN 0.530 nan 8.290 nan 0.000 0.539 301 A N 0.687 123.290 122.820 -0.361 0.000 1.969 301 A HA 0.101 4.420 4.320 -0.001 0.000 0.218 301 A C 2.667 180.160 177.584 -0.152 0.000 1.169 301 A CA 2.065 53.924 52.037 -0.296 0.000 0.635 301 A CB -0.393 18.437 19.000 -0.284 0.000 0.810 301 A HN 0.293 nan 8.150 nan 0.000 0.445 302 S N 0.443 116.080 115.700 -0.105 0.000 2.383 302 S HA -0.137 4.333 4.470 -0.001 0.000 0.227 302 S C 2.322 176.887 174.600 -0.059 0.000 1.026 302 S CA 1.539 59.706 58.200 -0.055 0.000 0.981 302 S CB -0.363 62.824 63.200 -0.021 0.000 0.818 302 S HN 0.892 nan 8.310 nan 0.000 0.472 303 S N 2.167 117.822 115.700 -0.075 0.000 2.423 303 S HA 0.096 4.565 4.470 -0.001 0.000 0.231 303 S C 1.938 176.484 174.600 -0.091 0.000 1.014 303 S CA 0.749 58.909 58.200 -0.067 0.000 0.965 303 S CB -0.405 62.755 63.200 -0.066 0.000 0.785 303 S HN 0.477 nan 8.310 nan 0.000 0.495 304 A N 1.744 124.492 122.820 -0.120 0.000 1.968 304 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 304 A C 2.253 179.772 177.584 -0.108 0.000 1.169 304 A CA 1.023 52.982 52.037 -0.130 0.000 0.638 304 A CB -0.431 18.471 19.000 -0.162 0.000 0.812 304 A HN 0.474 nan 8.150 nan 0.000 0.446 305 E N 0.135 120.284 120.200 -0.086 0.000 2.106 305 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 305 E C 1.941 178.507 176.600 -0.057 0.000 0.984 305 E CA 1.032 57.394 56.400 -0.062 0.000 0.806 305 E CB -0.314 29.361 29.700 -0.042 0.000 0.750 305 E HN 0.730 nan 8.360 nan 0.000 0.458 306 I N 0.619 121.158 120.570 -0.053 0.000 2.252 306 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 306 I C 2.569 178.649 176.117 -0.063 0.000 1.102 306 I CA 0.813 62.088 61.300 -0.041 0.000 1.385 306 I CB -0.218 37.768 38.000 -0.023 0.000 1.064 306 I HN 0.115 nan 8.210 nan 0.000 0.414 307 M N 1.210 120.755 119.600 -0.092 0.000 2.080 307 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 307 M C 2.102 178.303 176.300 -0.165 0.000 1.068 307 M CA 1.962 57.184 55.300 -0.129 0.000 1.109 307 M CB -0.600 31.907 32.600 -0.155 0.000 1.342 307 M HN 0.102 nan 8.290 nan 0.000 0.405 308 L N -0.874 120.249 121.223 -0.168 0.000 2.127 308 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 308 L C 2.515 179.324 176.870 -0.102 0.000 1.089 308 L CA 1.244 55.979 54.840 -0.175 0.000 0.757 308 L CB -0.661 41.330 42.059 -0.113 0.000 0.899 308 L HN 0.339 nan 8.230 nan 0.000 0.434 309 R N -0.425 120.033 120.500 -0.070 0.000 2.090 309 R HA -0.132 4.208 4.340 -0.001 0.000 0.228 309 R C 2.327 178.605 176.300 -0.037 0.000 1.110 309 R CA 1.098 57.175 56.100 -0.039 0.000 0.973 309 R CB -0.127 30.158 30.300 -0.024 0.000 0.869 309 R HN 0.478 nan 8.270 nan 0.000 0.440 310 Q N 0.305 120.074 119.800 -0.052 0.000 2.123 310 Q HA -0.063 4.276 4.340 -0.001 0.000 0.199 310 Q C 2.086 178.058 176.000 -0.048 0.000 0.966 310 Q CA 1.005 56.784 55.803 -0.040 0.000 0.845 310 Q CB 0.024 28.736 28.738 -0.044 0.000 0.907 310 Q HN 0.318 nan 8.270 nan 0.000 0.439 311 L N 0.155 121.322 121.223 -0.093 0.000 2.201 311 L HA -0.089 4.250 4.340 -0.001 0.000 0.212 311 L C 2.040 178.898 176.870 -0.019 0.000 1.105 311 L CA 0.621 55.406 54.840 -0.091 0.000 0.775 311 L CB -0.287 41.615 42.059 -0.261 0.000 0.913 311 L HN 0.167 nan 8.230 nan 0.000 0.440 312 A N -0.457 122.352 122.820 -0.019 0.000 2.259 312 A HA 0.324 4.643 4.320 -0.001 0.000 0.208 312 A C 1.647 179.237 177.584 0.010 0.000 1.201 312 A CA 0.629 52.673 52.037 0.010 0.000 0.824 312 A CB -0.464 18.540 19.000 0.007 0.000 0.838 312 A HN 0.493 nan 8.150 nan 0.000 0.485 313 G N -0.601 108.202 108.800 0.005 0.000 2.137 313 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.237 313 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.237 313 G C -0.073 174.832 174.900 0.008 0.000 1.002 313 G CA 0.345 45.450 45.100 0.009 0.000 0.702 313 G HN 0.708 nan 8.290 nan 0.000 0.515 314 E N 0.535 120.737 120.200 0.003 0.000 2.259 314 E HA 0.381 4.730 4.350 -0.001 0.000 0.281 314 E C 0.106 176.711 176.600 0.009 0.000 1.027 314 E CA -0.826 55.578 56.400 0.005 0.000 0.838 314 E CB 0.349 30.050 29.700 0.002 0.000 1.066 314 E HN -0.018 nan 8.360 nan 0.000 0.401 315 K N 3.820 124.228 120.400 0.012 0.000 2.127 315 K HA 0.151 4.470 4.320 -0.001 0.000 0.261 315 K C -0.782 175.830 176.600 0.018 0.000 1.129 315 K CA -0.208 56.089 56.287 0.017 0.000 0.993 315 K CB 0.142 32.653 32.500 0.017 0.000 1.410 315 K HN 0.270 nan 8.250 nan 0.000 0.380 316 V N 2.662 122.588 119.914 0.021 0.000 2.439 316 V HA 0.068 4.188 4.120 -0.001 0.000 0.271 316 V C 0.977 177.090 176.094 0.032 0.000 1.040 316 V CA -0.833 61.481 62.300 0.023 0.000 1.002 316 V CB 0.261 32.097 31.823 0.022 0.000 1.000 316 V HN 0.664 nan 8.190 nan 0.000 0.477 317 A N 8.850 131.685 122.820 0.025 0.000 2.561 317 A HA 0.281 4.601 4.320 -0.001 0.000 0.234 317 A C -1.339 176.265 177.584 0.032 0.000 1.055 317 A CA -0.714 51.338 52.037 0.024 0.000 0.756 317 A CB -0.174 18.836 19.000 0.016 0.000 0.986 317 A HN 0.749 nan 8.150 nan 0.000 0.505 318 P HA 0.108 nan 4.420 nan 0.000 0.230 318 P C -0.526 176.783 177.300 0.014 0.000 1.791 318 P CA 0.155 63.274 63.100 0.031 0.000 1.020 318 P CB -0.397 31.304 31.700 0.002 0.000 1.977 319 E N 1.436 121.651 120.200 0.025 0.000 2.264 319 E HA 0.461 4.810 4.350 -0.001 0.000 0.260 319 E C -0.581 176.038 176.600 0.032 0.000 0.961 319 E CA -1.279 55.132 56.400 0.019 0.000 0.834 319 E CB 1.492 31.202 29.700 0.017 0.000 1.230 319 E HN 0.120 nan 8.360 nan 0.000 0.412 320 K N 0.983 121.401 120.400 0.029 0.000 2.156 320 K HA 0.345 4.664 4.320 -0.001 0.000 0.271 320 K C -0.396 176.228 176.600 0.041 0.000 0.995 320 K CA -0.479 55.832 56.287 0.040 0.000 0.890 320 K CB 1.460 33.982 32.500 0.037 0.000 1.073 320 K HN 0.503 nan 8.250 nan 0.000 0.454 321 M N 3.769 123.397 119.600 0.046 0.000 2.101 321 M HA 0.163 4.642 4.480 -0.001 0.000 0.340 321 M C -1.201 175.131 176.300 0.053 0.000 1.057 321 M CA -0.792 54.534 55.300 0.044 0.000 0.984 321 M CB 1.332 33.954 32.600 0.037 0.000 1.560 321 M HN 0.449 nan 8.290 nan 0.000 0.435 322 V N 7.552 127.499 119.914 0.055 0.000 2.406 322 V HA 0.386 4.505 4.120 -0.001 0.000 0.272 322 V C -0.496 175.640 176.094 0.070 0.000 1.043 322 V CA -0.531 61.809 62.300 0.067 0.000 0.915 322 V CB 1.041 32.905 31.823 0.069 0.000 0.988 322 V HN 0.732 nan 8.190 nan 0.000 0.466 323 I N 10.238 130.858 120.570 0.084 0.000 2.347 323 I HA 0.371 4.540 4.170 -0.001 0.000 0.283 323 I C -2.108 174.071 176.117 0.104 0.000 1.058 323 I CA -2.482 58.870 61.300 0.087 0.000 1.202 323 I CB 1.231 39.287 38.000 0.093 0.000 1.386 323 I HN 0.481 nan 8.210 nan 0.000 0.475 324 P HA 0.082 nan 4.420 nan 0.000 0.264 324 P C -0.151 177.213 177.300 0.107 0.000 1.193 324 P CA -0.115 63.043 63.100 0.097 0.000 0.763 324 P CB 1.097 32.842 31.700 0.074 0.000 0.810 325 A N 4.643 127.541 122.820 0.129 0.000 2.366 325 A HA 0.389 4.708 4.320 -0.001 0.000 0.249 325 A C 0.272 177.898 177.584 0.070 0.000 1.084 325 A CA -0.073 52.042 52.037 0.130 0.000 0.794 325 A CB 0.159 19.268 19.000 0.182 0.000 1.034 325 A HN 0.406 nan 8.150 nan 0.000 0.491 326 K N 0.834 121.261 120.400 0.045 0.000 2.376 326 K HA 0.395 4.714 4.320 -0.001 0.000 0.257 326 K C -1.349 175.235 176.600 -0.026 0.000 0.939 326 K CA -0.699 55.596 56.287 0.013 0.000 0.809 326 K CB 1.641 34.153 32.500 0.020 0.000 1.121 326 K HN 0.518 nan 8.250 nan 0.000 0.425 327 L N 4.152 125.348 121.223 -0.045 0.000 2.342 327 L HA 0.164 4.503 4.340 -0.001 0.000 0.285 327 L C -0.223 176.609 176.870 -0.064 0.000 1.095 327 L CA 0.345 55.140 54.840 -0.076 0.000 0.843 327 L CB 0.160 42.169 42.059 -0.083 0.000 1.201 327 L HN 0.549 nan 8.230 nan 0.000 0.445 328 Q N 2.853 122.617 119.800 -0.059 0.000 2.341 328 Q HA 0.553 4.892 4.340 -0.001 0.000 0.268 328 Q C -0.513 175.457 176.000 -0.050 0.000 1.013 328 Q CA -0.781 54.994 55.803 -0.047 0.000 0.798 328 Q CB 1.754 30.475 28.738 -0.029 0.000 1.253 328 Q HN 0.561 nan 8.270 nan 0.000 0.457 329 E N 0.000 120.167 120.200 -0.054 0.000 2.725 329 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 329 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 329 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 329 E HN 0.000 nan 8.360 nan 0.000 0.440