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 3nwy_1_F DATA FIRST_RESID 29 DATA SEQUENCE GYSRVLLKLG GEMFGGGQVG LDPDVVAQVA RQIADVVRGG VQIAVVIGGG DATA SEQUENCE NFFRGAQLQQ LGMERTRSDY MGMLGTVMNS LALQDFLEKE GIVTRVQTAI DATA SEQUENCE TMGQVAEPYL PLRAVRHLEK GRVVIFGAGM GLPYFSTDTT AAQRALEIGA DATA SEQUENCE DVVLMAKAVD GVFAEDXXXX XXXELLTAVS HREVLDRGLR VADATAFSLC DATA SEQUENCE MDNGMPILVF NLLTDGNIAR AVRGEKIGTL VTT 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 29 G C 0.000 174.682 174.900 -0.363 0.000 0.946 29 G CA 0.000 44.949 45.100 -0.252 0.000 0.502 30 Y N 1.044 121.340 120.300 -0.007 0.000 2.352 30 Y HA 0.547 5.097 4.550 -0.000 0.000 0.339 30 Y C 1.480 177.384 175.900 0.007 0.000 0.992 30 Y CA -0.210 57.891 58.100 0.002 0.000 1.100 30 Y CB 2.534 40.996 38.460 0.004 0.000 1.192 30 Y HN 0.562 nan 8.280 nan 0.000 0.458 31 S N 2.761 118.557 115.700 0.159 0.000 2.371 31 S HA 0.027 4.497 4.470 -0.000 0.000 0.221 31 S C 0.350 175.006 174.600 0.094 0.000 1.036 31 S CA 0.547 58.803 58.200 0.094 0.000 0.965 31 S CB 0.120 63.359 63.200 0.065 0.000 0.845 31 S HN 0.753 nan 8.310 nan 0.000 0.475 32 R N 0.407 120.969 120.500 0.103 0.000 2.621 32 R HA 0.664 5.004 4.340 -0.000 0.000 0.284 32 R C -1.082 175.260 176.300 0.070 0.000 0.998 32 R CA -0.881 55.269 56.100 0.082 0.000 0.895 32 R CB 1.711 32.053 30.300 0.070 0.000 1.195 32 R HN 0.106 nan 8.270 nan 0.000 0.450 33 V N 0.654 120.599 119.914 0.052 0.000 2.864 33 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 33 V C -0.917 175.202 176.094 0.042 0.000 1.073 33 V CA -1.222 61.086 62.300 0.013 0.000 0.956 33 V CB 1.864 33.675 31.823 -0.020 0.000 1.023 33 V HN 0.791 nan 8.190 nan 0.000 0.435 34 L N 3.776 125.018 121.223 0.032 0.000 2.265 34 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 34 L C -0.635 176.266 176.870 0.052 0.000 1.033 34 L CA -0.564 54.314 54.840 0.063 0.000 0.814 34 L CB 1.209 43.307 42.059 0.065 0.000 1.203 34 L HN 0.839 nan 8.230 nan 0.000 0.423 35 L N 6.157 127.422 121.223 0.070 0.000 2.264 35 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 35 L C -0.511 176.384 176.870 0.042 0.000 1.044 35 L CA 0.194 55.080 54.840 0.076 0.000 0.807 35 L CB 0.583 42.702 42.059 0.100 0.000 1.192 35 L HN 0.508 nan 8.230 nan 0.000 0.425 36 K N 6.211 126.616 120.400 0.008 0.000 2.182 36 K HA 0.623 4.943 4.320 -0.000 0.000 0.262 36 K C -1.758 174.791 176.600 -0.085 0.000 0.957 36 K CA -0.569 55.697 56.287 -0.035 0.000 0.842 36 K CB 1.108 33.587 32.500 -0.036 0.000 1.099 36 K HN 0.734 nan 8.250 nan 0.000 0.438 37 L N 1.804 122.956 121.223 -0.118 0.000 2.431 37 L HA 0.447 4.786 4.340 -0.000 0.000 0.266 37 L C 0.595 177.357 176.870 -0.179 0.000 0.978 37 L CA -1.405 53.338 54.840 -0.162 0.000 0.822 37 L CB 1.964 43.899 42.059 -0.206 0.000 1.310 37 L HN 0.696 nan 8.230 nan 0.000 0.409 38 G N 0.507 109.214 108.800 -0.155 0.000 2.432 38 G HA2 0.313 4.273 3.960 -0.000 0.000 0.239 38 G HA3 0.313 4.273 3.960 -0.000 0.000 0.239 38 G C 1.018 175.809 174.900 -0.182 0.000 1.291 38 G CA 0.204 45.216 45.100 -0.147 0.000 0.863 38 G HN 0.913 nan 8.290 nan 0.000 0.560 39 G N 1.461 110.155 108.800 -0.176 0.000 2.503 39 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 39 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 39 G C 1.472 176.292 174.900 -0.133 0.000 1.131 39 G CA 1.274 46.268 45.100 -0.178 0.000 0.756 39 G HN 0.708 nan 8.290 nan 0.000 0.572 40 E N 0.511 120.643 120.200 -0.113 0.000 2.265 40 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 40 E C 2.354 178.936 176.600 -0.031 0.000 0.996 40 E CA 0.710 57.062 56.400 -0.080 0.000 0.832 40 E CB -0.533 29.122 29.700 -0.074 0.000 0.756 40 E HN 0.347 nan 8.360 nan 0.000 0.491 41 M N 0.275 119.864 119.600 -0.018 0.000 2.108 41 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 41 M C 1.957 178.372 176.300 0.192 0.000 1.066 41 M CA 1.073 56.407 55.300 0.057 0.000 1.107 41 M CB -1.148 31.481 32.600 0.048 0.000 1.356 41 M HN 0.018 nan 8.290 nan 0.000 0.406 42 F N 0.507 120.401 119.950 -0.094 0.000 2.604 42 F HA 0.085 4.612 4.527 0.000 0.000 0.298 42 F C 2.411 178.132 175.800 -0.132 0.000 1.131 42 F CA 0.571 58.509 58.000 -0.104 0.000 1.457 42 F CB -1.546 37.405 39.000 -0.082 0.000 1.095 42 F HN 0.189 nan 8.300 nan 0.000 0.574 43 G N -0.742 108.074 108.800 0.027 0.000 2.464 43 G HA2 0.109 4.069 3.960 -0.000 0.000 0.217 43 G HA3 0.109 4.069 3.960 -0.000 0.000 0.217 43 G C 1.543 176.418 174.900 -0.043 0.000 1.138 43 G CA 0.388 45.455 45.100 -0.055 0.000 0.793 43 G HN 0.516 nan 8.290 nan 0.000 0.539 44 G N 0.031 108.816 108.800 -0.024 0.000 2.356 44 G HA2 0.063 4.023 3.960 -0.000 0.000 0.296 44 G HA3 0.063 4.023 3.960 -0.000 0.000 0.296 44 G C 0.689 175.573 174.900 -0.027 0.000 1.022 44 G CA 0.512 45.595 45.100 -0.028 0.000 0.961 44 G HN 0.948 nan 8.290 nan 0.000 0.510 45 G N -1.402 107.382 108.800 -0.026 0.000 2.539 45 G HA2 0.646 4.606 3.960 -0.000 0.000 0.258 45 G HA3 0.646 4.606 3.960 -0.000 0.000 0.258 45 G C 0.227 175.114 174.900 -0.023 0.000 1.202 45 G CA 0.469 45.551 45.100 -0.031 0.000 0.851 45 G HN 1.176 nan 8.290 nan 0.000 0.556 46 Q N -2.088 117.700 119.800 -0.021 0.000 3.245 46 Q HA -0.180 4.160 4.340 -0.000 0.000 0.024 46 Q C -0.300 175.677 176.000 -0.038 0.000 1.716 46 Q CA 0.292 56.081 55.803 -0.024 0.000 0.236 46 Q CB -1.263 27.461 28.738 -0.023 0.000 0.624 46 Q HN 0.642 nan 8.270 nan 0.000 0.322 47 V N 0.228 120.122 119.914 -0.034 0.000 2.850 47 V HA 0.874 4.994 4.120 -0.000 0.000 0.315 47 V C 1.249 177.293 176.094 -0.085 0.000 1.064 47 V CA 0.520 62.788 62.300 -0.054 0.000 0.979 47 V CB 1.181 33.000 31.823 -0.006 0.000 1.039 47 V HN 1.435 nan 8.190 nan 0.000 0.452 48 G N 1.705 110.384 108.800 -0.200 0.000 2.542 48 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.235 48 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.235 48 G C -1.062 173.675 174.900 -0.273 0.000 1.286 48 G CA 0.161 45.113 45.100 -0.247 0.000 0.904 48 G HN 1.177 nan 8.290 nan 0.000 0.577 49 L N 0.732 121.918 121.223 -0.062 0.000 2.319 49 L HA 0.698 5.038 4.340 -0.000 0.000 0.281 49 L C -0.615 176.239 176.870 -0.027 0.000 1.005 49 L CA -0.555 54.281 54.840 -0.007 0.000 0.828 49 L CB 1.620 43.781 42.059 0.170 0.000 1.227 49 L HN 0.728 nan 8.230 nan 0.000 0.415 50 D N 6.056 126.403 120.400 -0.088 0.000 2.274 50 D HA 0.404 5.044 4.640 -0.000 0.000 0.239 50 D C -2.011 174.163 176.300 -0.210 0.000 1.104 50 D CA -2.111 51.823 54.000 -0.111 0.000 0.840 50 D CB 2.058 42.796 40.800 -0.104 0.000 1.100 50 D HN 0.305 nan 8.370 nan 0.000 0.477 51 P HA 0.027 nan 4.420 nan 0.000 0.224 51 P C 0.412 177.472 177.300 -0.400 0.000 1.157 51 P CA 0.427 63.355 63.100 -0.286 0.000 0.799 51 P CB 0.436 32.141 31.700 0.009 0.000 0.809 52 D N -0.787 119.483 120.400 -0.217 0.000 2.219 52 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 52 D C 1.914 178.074 176.300 -0.233 0.000 0.970 52 D CA 0.861 54.755 54.000 -0.176 0.000 0.851 52 D CB -0.585 40.162 40.800 -0.089 0.000 0.943 52 D HN 0.028 nan 8.370 nan 0.000 0.488 53 V N 0.523 120.271 119.914 -0.277 0.000 2.346 53 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 53 V C 2.634 178.450 176.094 -0.464 0.000 1.037 53 V CA 0.782 62.916 62.300 -0.277 0.000 1.029 53 V CB -0.362 31.336 31.823 -0.208 0.000 0.663 53 V HN 0.045 nan 8.190 nan 0.000 0.454 54 V N 0.771 120.231 119.914 -0.757 0.000 2.287 54 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 54 V C 2.764 178.385 176.094 -0.789 0.000 1.053 54 V CA 2.083 63.766 62.300 -1.028 0.000 1.027 54 V CB -1.391 29.696 31.823 -1.227 0.000 0.646 54 V HN 0.535 nan 8.190 nan 0.000 0.447 55 A N -0.786 121.504 122.820 -0.884 0.000 1.859 55 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 55 A C 2.233 179.724 177.584 -0.155 0.000 1.198 55 A CA 2.243 54.052 52.037 -0.379 0.000 0.629 55 A CB -0.686 18.207 19.000 -0.178 0.000 0.830 55 A HN 0.579 nan 8.150 nan 0.000 0.446 56 Q N -0.671 119.033 119.800 -0.161 0.000 2.077 56 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 56 Q C 2.265 178.238 176.000 -0.046 0.000 0.989 56 Q CA 2.084 57.842 55.803 -0.076 0.000 0.853 56 Q CB -0.405 28.291 28.738 -0.070 0.000 0.907 56 Q HN 0.530 nan 8.270 nan 0.000 0.418 57 V N 0.517 120.384 119.914 -0.078 0.000 2.427 57 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 57 V C 2.248 178.362 176.094 0.033 0.000 1.051 57 V CA 1.657 63.961 62.300 0.007 0.000 1.048 57 V CB -0.877 30.984 31.823 0.064 0.000 0.666 57 V HN 0.355 nan 8.190 nan 0.000 0.456 58 A N -0.169 122.654 122.820 0.004 0.000 1.969 58 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 58 A C 2.414 180.035 177.584 0.062 0.000 1.169 58 A CA 1.684 53.760 52.037 0.065 0.000 0.635 58 A CB -0.542 18.532 19.000 0.123 0.000 0.810 58 A HN 0.442 nan 8.150 nan 0.000 0.445 59 R N -0.415 120.112 120.500 0.045 0.000 2.081 59 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 59 R C 2.213 178.535 176.300 0.038 0.000 1.131 59 R CA 1.976 58.101 56.100 0.041 0.000 0.960 59 R CB -0.207 30.110 30.300 0.029 0.000 0.856 59 R HN 0.713 nan 8.270 nan 0.000 0.436 60 Q N -0.374 119.449 119.800 0.039 0.000 2.212 60 Q HA -0.004 4.336 4.340 -0.000 0.000 0.199 60 Q C 2.124 178.153 176.000 0.048 0.000 0.950 60 Q CA 0.936 56.764 55.803 0.042 0.000 0.863 60 Q CB 0.158 28.927 28.738 0.050 0.000 0.944 60 Q HN 0.376 nan 8.270 nan 0.000 0.465 61 I N 0.856 121.462 120.570 0.060 0.000 2.315 61 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 61 I C 2.377 178.522 176.117 0.048 0.000 1.117 61 I CA 0.835 62.172 61.300 0.061 0.000 1.404 61 I CB -0.332 37.713 38.000 0.075 0.000 1.071 61 I HN 0.149 nan 8.210 nan 0.000 0.419 62 A N 0.577 123.424 122.820 0.045 0.000 1.940 62 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 62 A C 1.948 179.550 177.584 0.029 0.000 1.176 62 A CA 2.089 54.148 52.037 0.036 0.000 0.631 62 A CB -0.527 18.496 19.000 0.038 0.000 0.814 62 A HN 0.329 nan 8.150 nan 0.000 0.446 63 D N -0.297 120.120 120.400 0.028 0.000 2.097 63 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 63 D C 2.103 178.415 176.300 0.021 0.000 0.984 63 D CA 1.438 55.451 54.000 0.022 0.000 0.826 63 D CB -0.489 40.322 40.800 0.019 0.000 0.973 63 D HN 0.203 nan 8.370 nan 0.000 0.460 64 V N 0.731 120.660 119.914 0.025 0.000 2.392 64 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 64 V C 2.591 178.702 176.094 0.028 0.000 1.059 64 V CA 1.083 63.398 62.300 0.026 0.000 1.051 64 V CB -0.466 31.376 31.823 0.032 0.000 0.658 64 V HN 0.059 nan 8.190 nan 0.000 0.455 65 V N -0.340 119.591 119.914 0.029 0.000 2.323 65 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 65 V C 2.530 178.637 176.094 0.021 0.000 1.041 65 V CA 1.806 64.122 62.300 0.026 0.000 1.025 65 V CB -0.728 31.110 31.823 0.025 0.000 0.656 65 V HN 0.426 nan 8.190 nan 0.000 0.451 66 R N 0.325 120.836 120.500 0.019 0.000 2.200 66 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 66 R C 2.290 178.598 176.300 0.014 0.000 1.127 66 R CA 1.246 57.355 56.100 0.015 0.000 0.989 66 R CB -0.661 29.647 30.300 0.014 0.000 0.869 66 R HN 0.603 nan 8.270 nan 0.000 0.459 67 G N -0.669 108.140 108.800 0.015 0.000 2.509 67 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 67 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 67 G C 0.950 175.859 174.900 0.015 0.000 1.124 67 G CA 0.780 45.888 45.100 0.013 0.000 0.776 67 G HN 0.495 nan 8.290 nan 0.000 0.547 68 G N -1.713 107.098 108.800 0.019 0.000 2.192 68 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.193 68 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.193 68 G C 0.241 175.158 174.900 0.028 0.000 0.999 68 G CA 0.003 45.115 45.100 0.020 0.000 0.659 68 G HN 0.626 nan 8.290 nan 0.000 0.503 69 V N 1.342 121.275 119.914 0.033 0.000 2.811 69 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 69 V C 0.717 176.837 176.094 0.043 0.000 1.063 69 V CA 0.116 62.443 62.300 0.044 0.000 1.088 69 V CB 1.481 33.335 31.823 0.052 0.000 0.982 69 V HN 0.450 nan 8.190 nan 0.000 0.485 70 Q N 3.079 122.909 119.800 0.050 0.000 2.256 70 Q HA 0.671 5.011 4.340 -0.000 0.000 0.257 70 Q C -1.435 174.598 176.000 0.055 0.000 0.936 70 Q CA -0.489 55.344 55.803 0.050 0.000 0.903 70 Q CB 1.913 30.683 28.738 0.053 0.000 1.263 70 Q HN 0.569 nan 8.270 nan 0.000 0.440 71 I N 1.622 122.222 120.570 0.050 0.000 2.500 71 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 71 I C -0.709 175.436 176.117 0.048 0.000 1.063 71 I CA -0.420 60.912 61.300 0.053 0.000 1.062 71 I CB 1.914 39.944 38.000 0.050 0.000 1.223 71 I HN 0.592 nan 8.210 nan 0.000 0.435 72 A N 5.683 128.547 122.820 0.072 0.000 2.303 72 A HA 0.941 5.261 4.320 -0.000 0.000 0.317 72 A C -0.544 177.093 177.584 0.090 0.000 1.149 72 A CA -0.543 51.541 52.037 0.078 0.000 0.822 72 A CB 1.071 20.201 19.000 0.217 0.000 1.131 72 A HN 0.467 nan 8.150 nan 0.000 0.493 73 V N 1.515 121.468 119.914 0.064 0.000 2.823 73 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 73 V C -0.720 175.432 176.094 0.097 0.000 1.072 73 V CA -0.515 61.827 62.300 0.070 0.000 0.937 73 V CB 1.945 33.797 31.823 0.049 0.000 1.013 73 V HN 0.675 nan 8.190 nan 0.000 0.430 74 V N 5.142 125.095 119.914 0.065 0.000 2.524 74 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 74 V C -0.686 175.385 176.094 -0.039 0.000 1.035 74 V CA -0.227 62.105 62.300 0.053 0.000 0.867 74 V CB 1.790 33.653 31.823 0.067 0.000 1.004 74 V HN 0.717 nan 8.190 nan 0.000 0.426 75 I N 3.452 123.977 120.570 -0.075 0.000 2.562 75 I HA 0.717 4.887 4.170 -0.000 0.000 0.301 75 I C 1.020 177.062 176.117 -0.126 0.000 1.003 75 I CA -0.394 60.793 61.300 -0.189 0.000 1.127 75 I CB 1.879 39.679 38.000 -0.334 0.000 1.304 75 I HN 0.649 nan 8.210 nan 0.000 0.446 76 G N 2.144 110.855 108.800 -0.149 0.000 2.563 76 G HA2 0.455 4.415 3.960 -0.000 0.000 0.283 76 G HA3 0.455 4.415 3.960 -0.000 0.000 0.283 76 G C 0.592 175.450 174.900 -0.069 0.000 1.309 76 G CA -0.159 44.878 45.100 -0.105 0.000 1.022 76 G HN 0.858 nan 8.290 nan 0.000 0.501 77 G N -1.664 107.105 108.800 -0.052 0.000 3.596 77 G HA2 0.359 4.319 3.960 -0.000 0.000 0.274 77 G HA3 0.359 4.319 3.960 -0.000 0.000 0.274 77 G C 1.227 176.117 174.900 -0.016 0.000 1.007 77 G CA 1.025 46.168 45.100 0.071 0.000 0.825 77 G HN 0.944 nan 8.290 nan 0.000 0.508 78 G N 2.215 110.902 108.800 -0.188 0.000 2.462 78 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 78 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 78 G C 1.565 176.389 174.900 -0.127 0.000 1.121 78 G CA 1.153 46.084 45.100 -0.281 0.000 0.758 78 G HN 0.529 nan 8.290 nan 0.000 0.559 79 N N 0.408 119.014 118.700 -0.156 0.000 2.573 79 N HA -0.052 4.688 4.740 -0.000 0.000 0.187 79 N C 0.857 176.149 175.510 -0.364 0.000 1.107 79 N CA 0.465 53.348 53.050 -0.278 0.000 0.918 79 N CB -0.519 37.730 38.487 -0.398 0.000 0.966 79 N HN 0.400 nan 8.380 nan 0.000 0.448 80 F N -0.553 119.555 119.950 0.264 0.000 2.639 80 F HA 0.372 4.899 4.527 -0.000 0.000 0.302 80 F C -0.188 175.865 175.800 0.421 0.000 1.097 80 F CA -0.663 57.523 58.000 0.310 0.000 1.294 80 F CB 0.210 39.379 39.000 0.281 0.000 1.027 80 F HN -0.226 nan 8.300 nan 0.000 0.550 81 F N 0.682 120.696 119.950 0.107 0.000 2.482 81 F HA 0.456 4.983 4.527 -0.000 0.000 0.331 81 F C 0.467 176.284 175.800 0.029 0.000 1.115 81 F CA -1.942 56.099 58.000 0.069 0.000 0.955 81 F CB 0.936 39.967 39.000 0.051 0.000 1.136 81 F HN -0.258 nan 8.300 nan 0.000 0.452 82 R N 2.346 122.950 120.500 0.173 0.000 2.357 82 R HA 0.276 4.616 4.340 -0.000 0.000 0.330 82 R C 1.136 177.496 176.300 0.100 0.000 1.102 82 R CA 0.603 56.763 56.100 0.099 0.000 0.974 82 R CB -0.317 30.017 30.300 0.056 0.000 1.002 82 R HN 0.974 nan 8.270 nan 0.000 0.463 83 G N 3.322 112.170 108.800 0.080 0.000 2.752 83 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.349 83 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.349 83 G C 0.226 175.180 174.900 0.090 0.000 1.181 83 G CA 0.822 45.958 45.100 0.059 0.000 0.949 83 G HN 0.783 nan 8.290 nan 0.000 0.562 84 A N -1.553 121.316 122.820 0.083 0.000 3.339 84 A HA 0.664 4.984 4.320 -0.000 0.000 0.219 84 A C 0.756 178.387 177.584 0.078 0.000 0.974 84 A CA 1.137 53.236 52.037 0.103 0.000 1.050 84 A CB 0.567 19.604 19.000 0.062 0.000 1.271 84 A HN 0.542 nan 8.150 nan 0.000 0.565 85 Q N 0.014 119.857 119.800 0.072 0.000 1.917 85 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 85 Q C 2.588 178.610 176.000 0.036 0.000 0.988 85 Q CA 2.974 58.801 55.803 0.041 0.000 0.851 85 Q CB -0.280 28.474 28.738 0.026 0.000 0.916 85 Q HN 1.118 nan 8.270 nan 0.000 0.424 86 L N -0.133 121.109 121.223 0.031 0.000 2.191 86 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 86 L C 2.396 179.286 176.870 0.033 0.000 1.103 86 L CA 2.603 57.451 54.840 0.013 0.000 0.769 86 L CB -2.544 39.499 42.059 -0.028 0.000 0.908 86 L HN 0.519 nan 8.230 nan 0.000 0.438 87 Q N -0.969 118.871 119.800 0.068 0.000 2.020 87 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 87 Q C 2.383 178.403 176.000 0.034 0.000 0.982 87 Q CA 3.725 59.564 55.803 0.060 0.000 0.838 87 Q CB -1.377 27.409 28.738 0.080 0.000 0.899 87 Q HN 1.120 nan 8.270 nan 0.000 0.423 88 Q N 0.093 119.913 119.800 0.033 0.000 1.985 88 Q HA -0.044 4.296 4.340 -0.000 0.000 0.207 88 Q C 2.397 178.407 176.000 0.017 0.000 0.996 88 Q CA 1.882 57.698 55.803 0.021 0.000 0.851 88 Q CB -1.015 27.735 28.738 0.020 0.000 0.921 88 Q HN 0.724 nan 8.270 nan 0.000 0.418 89 L N -0.673 120.560 121.223 0.016 0.000 2.357 89 L HA 0.049 4.389 4.340 -0.000 0.000 0.220 89 L C 1.752 178.627 176.870 0.008 0.000 1.123 89 L CA 1.884 56.730 54.840 0.010 0.000 0.782 89 L CB 0.067 42.130 42.059 0.006 0.000 0.910 89 L HN 0.831 nan 8.230 nan 0.000 0.442 90 G N -3.029 105.777 108.800 0.011 0.000 2.200 90 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.145 90 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.145 90 G C 0.352 175.258 174.900 0.010 0.000 1.021 90 G CA -0.445 44.661 45.100 0.010 0.000 0.720 90 G HN 0.020 nan 8.290 nan 0.000 0.494 91 M N 1.852 121.458 119.600 0.011 0.000 2.249 91 M HA 0.429 4.909 4.480 -0.000 0.000 0.340 91 M C 1.083 177.388 176.300 0.008 0.000 1.166 91 M CA 0.888 56.195 55.300 0.011 0.000 1.115 91 M CB 0.157 32.766 32.600 0.015 0.000 1.606 91 M HN 0.568 nan 8.290 nan 0.000 0.448 92 E N 3.528 123.734 120.200 0.009 0.000 2.480 92 E HA -0.039 4.311 4.350 -0.000 0.000 0.258 92 E C 0.959 177.540 176.600 -0.031 0.000 0.984 92 E CA -0.154 56.248 56.400 0.002 0.000 0.930 92 E CB 0.035 29.746 29.700 0.018 0.000 0.936 92 E HN 0.695 nan 8.360 nan 0.000 0.466 93 R N 1.871 122.334 120.500 -0.062 0.000 2.134 93 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 93 R C 2.288 178.427 176.300 -0.268 0.000 1.143 93 R CA 2.477 58.482 56.100 -0.158 0.000 0.957 93 R CB -0.900 29.275 30.300 -0.209 0.000 0.867 93 R HN 0.769 nan 8.270 nan 0.000 0.441 94 T N 0.091 114.481 114.554 -0.274 0.000 2.720 94 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 94 T C 1.872 176.412 174.700 -0.266 0.000 1.037 94 T CA 1.650 63.542 62.100 -0.346 0.000 1.144 94 T CB -0.136 68.646 68.868 -0.143 0.000 0.864 94 T HN 0.348 nan 8.240 nan 0.000 0.444 95 R N 0.237 120.710 120.500 -0.045 0.000 2.090 95 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 95 R C 2.694 179.031 176.300 0.062 0.000 1.110 95 R CA 1.284 57.434 56.100 0.082 0.000 0.973 95 R CB -0.169 30.178 30.300 0.079 0.000 0.869 95 R HN 0.242 nan 8.270 nan 0.000 0.440 96 S N 1.057 116.769 115.700 0.021 0.000 2.353 96 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 96 S C 1.244 175.898 174.600 0.089 0.000 1.035 96 S CA 1.567 59.835 58.200 0.113 0.000 1.025 96 S CB -0.370 62.886 63.200 0.095 0.000 0.902 96 S HN 0.387 nan 8.310 nan 0.000 0.440 97 D N 0.492 120.822 120.400 -0.117 0.000 2.133 97 D HA -0.146 4.494 4.640 -0.000 0.000 0.192 97 D C 1.712 177.956 176.300 -0.093 0.000 1.001 97 D CA 1.470 55.347 54.000 -0.205 0.000 0.844 97 D CB -0.461 40.071 40.800 -0.447 0.000 0.944 97 D HN 0.565 nan 8.370 nan 0.000 0.447 98 Y N 0.080 120.399 120.300 0.032 0.000 2.293 98 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 98 Y C 2.681 178.631 175.900 0.084 0.000 1.137 98 Y CA 0.300 58.426 58.100 0.043 0.000 1.202 98 Y CB -0.118 38.355 38.460 0.023 0.000 0.990 98 Y HN -0.071 nan 8.280 nan 0.000 0.537 99 M N -0.520 119.245 119.600 0.275 0.000 2.086 99 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 99 M C 2.576 179.140 176.300 0.440 0.000 1.067 99 M CA 1.742 57.211 55.300 0.281 0.000 1.116 99 M CB -0.841 31.867 32.600 0.180 0.000 1.348 99 M HN 0.409 nan 8.290 nan 0.000 0.407 100 G N 0.233 109.315 108.800 0.471 0.000 2.469 100 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 100 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 100 G C 1.503 176.488 174.900 0.142 0.000 1.150 100 G CA 0.837 46.046 45.100 0.182 0.000 0.763 100 G HN 0.361 nan 8.290 nan 0.000 0.561 101 M N -0.174 119.510 119.600 0.140 0.000 2.175 101 M HA 0.102 4.582 4.480 -0.000 0.000 0.264 101 M C 2.539 178.907 176.300 0.113 0.000 1.063 101 M CA 0.889 56.261 55.300 0.121 0.000 1.119 101 M CB -0.301 32.396 32.600 0.161 0.000 1.377 101 M HN 0.150 nan 8.290 nan 0.000 0.415 102 L N -0.586 120.710 121.223 0.121 0.000 2.131 102 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 102 L C 2.628 179.517 176.870 0.031 0.000 1.092 102 L CA 1.143 56.020 54.840 0.061 0.000 0.759 102 L CB -1.172 40.910 42.059 0.039 0.000 0.903 102 L HN 0.401 nan 8.230 nan 0.000 0.435 103 G N -0.029 108.837 108.800 0.111 0.000 2.421 103 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 103 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 103 G C 1.719 176.734 174.900 0.192 0.000 1.171 103 G CA 1.359 46.561 45.100 0.170 0.000 0.775 103 G HN 0.442 nan 8.290 nan 0.000 0.543 104 T N -0.336 114.300 114.554 0.136 0.000 2.737 104 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 104 T C 2.273 177.029 174.700 0.095 0.000 1.040 104 T CA 1.906 64.061 62.100 0.092 0.000 1.142 104 T CB -0.558 68.342 68.868 0.054 0.000 0.861 104 T HN 0.049 nan 8.240 nan 0.000 0.456 105 V N 1.325 121.287 119.914 0.079 0.000 2.379 105 V HA -0.047 4.073 4.120 -0.000 0.000 0.245 105 V C 2.865 179.005 176.094 0.077 0.000 1.044 105 V CA 1.932 64.274 62.300 0.070 0.000 1.036 105 V CB -0.754 31.099 31.823 0.051 0.000 0.664 105 V HN 0.435 nan 8.190 nan 0.000 0.453 106 M N 0.366 119.993 119.600 0.045 0.000 2.108 106 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 106 M C 2.194 178.621 176.300 0.210 0.000 1.066 106 M CA 1.802 57.130 55.300 0.046 0.000 1.107 106 M CB -0.579 31.905 32.600 -0.193 0.000 1.356 106 M HN 0.400 nan 8.290 nan 0.000 0.406 107 N N -0.019 118.862 118.700 0.301 0.000 2.142 107 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 107 N C 1.769 177.471 175.510 0.320 0.000 1.023 107 N CA 1.528 54.813 53.050 0.392 0.000 0.852 107 N CB -0.418 38.215 38.487 0.244 0.000 0.998 107 N HN 0.258 nan 8.380 nan 0.000 0.424 108 S N 1.575 117.388 115.700 0.187 0.000 2.348 108 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 108 S C 2.169 176.861 174.600 0.154 0.000 1.033 108 S CA 0.671 58.961 58.200 0.149 0.000 1.010 108 S CB -0.392 62.865 63.200 0.095 0.000 0.891 108 S HN 0.246 nan 8.310 nan 0.000 0.442 109 L N 1.252 122.554 121.223 0.132 0.000 2.043 109 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 109 L C 2.833 179.793 176.870 0.149 0.000 1.075 109 L CA 1.337 56.243 54.840 0.111 0.000 0.752 109 L CB -0.945 41.164 42.059 0.083 0.000 0.891 109 L HN 0.344 nan 8.230 nan 0.000 0.432 110 A N 0.239 123.186 122.820 0.211 0.000 1.858 110 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 110 A C 2.211 179.983 177.584 0.313 0.000 1.190 110 A CA 1.733 53.929 52.037 0.266 0.000 0.617 110 A CB -0.802 18.364 19.000 0.277 0.000 0.827 110 A HN 0.315 nan 8.150 nan 0.000 0.443 111 L N 0.000 121.406 121.223 0.304 0.000 2.079 111 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 111 L C 2.517 179.518 176.870 0.218 0.000 1.081 111 L CA 2.697 57.703 54.840 0.277 0.000 0.752 111 L CB -0.866 41.408 42.059 0.359 0.000 0.896 111 L HN 0.638 nan 8.230 nan 0.000 0.433 112 Q N -0.768 119.128 119.800 0.161 0.000 2.077 112 Q HA -0.311 4.029 4.340 -0.000 0.000 0.206 112 Q C 1.959 178.001 176.000 0.070 0.000 0.989 112 Q CA 2.440 58.297 55.803 0.090 0.000 0.853 112 Q CB -0.201 28.572 28.738 0.058 0.000 0.907 112 Q HN 0.704 nan 8.270 nan 0.000 0.418 113 D N -1.112 119.332 120.400 0.072 0.000 2.084 113 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 113 D C 1.386 177.631 176.300 -0.092 0.000 0.990 113 D CA 1.374 55.349 54.000 -0.042 0.000 0.826 113 D CB -0.103 40.634 40.800 -0.105 0.000 0.971 113 D HN 0.278 nan 8.370 nan 0.000 0.453 114 F N 0.059 120.006 119.950 -0.006 0.000 2.333 114 F HA -0.005 4.522 4.527 0.000 0.000 0.300 114 F C 1.983 177.778 175.800 -0.008 0.000 1.083 114 F CA 0.515 58.505 58.000 -0.017 0.000 1.395 114 F CB -0.051 38.925 39.000 -0.041 0.000 1.056 114 F HN 0.060 nan 8.300 nan 0.000 0.529 115 L N -0.731 120.580 121.223 0.147 0.000 2.102 115 L HA -0.106 4.234 4.340 -0.000 0.000 0.202 115 L C 2.314 179.204 176.870 0.035 0.000 1.076 115 L CA 1.039 55.930 54.840 0.086 0.000 0.761 115 L CB -0.508 41.596 42.059 0.074 0.000 0.921 115 L HN 0.053 nan 8.230 nan 0.000 0.444 116 E N 0.202 120.408 120.200 0.009 0.000 2.118 116 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 116 E C 2.058 178.641 176.600 -0.029 0.000 0.992 116 E CA 1.162 57.552 56.400 -0.018 0.000 0.804 116 E CB 0.075 29.755 29.700 -0.033 0.000 0.741 116 E HN 0.200 nan 8.360 nan 0.000 0.458 117 K N 0.910 121.281 120.400 -0.048 0.000 2.097 117 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 117 K C 1.731 178.323 176.600 -0.014 0.000 1.049 117 K CA 0.885 57.137 56.287 -0.058 0.000 0.933 117 K CB -0.026 32.399 32.500 -0.125 0.000 0.717 117 K HN -0.082 nan 8.250 nan 0.000 0.442 118 E N -0.854 119.355 120.200 0.015 0.000 2.511 118 E HA 0.032 4.382 4.350 -0.000 0.000 0.196 118 E C 0.628 177.237 176.600 0.015 0.000 1.066 118 E CA 0.721 57.138 56.400 0.029 0.000 0.871 118 E CB -0.069 29.663 29.700 0.053 0.000 0.863 118 E HN 0.373 nan 8.360 nan 0.000 0.520 119 G N -0.214 108.588 108.800 0.004 0.000 2.176 119 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.232 119 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.232 119 G C 0.050 174.950 174.900 -0.001 0.000 0.986 119 G CA 0.108 45.207 45.100 -0.001 0.000 0.643 119 G HN 0.186 nan 8.290 nan 0.000 0.522 120 I N 1.866 122.438 120.570 0.003 0.000 2.339 120 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 120 I C 0.856 176.966 176.117 -0.011 0.000 0.994 120 I CA -1.054 60.247 61.300 0.001 0.000 1.191 120 I CB 1.401 39.409 38.000 0.013 0.000 1.343 120 I HN -0.130 nan 8.210 nan 0.000 0.458 121 V N 6.713 126.613 119.914 -0.023 0.000 2.479 121 V HA 0.160 4.280 4.120 -0.000 0.000 0.281 121 V C 0.582 176.637 176.094 -0.065 0.000 1.031 121 V CA 0.416 62.688 62.300 -0.047 0.000 1.038 121 V CB 0.712 32.502 31.823 -0.055 0.000 0.981 121 V HN 0.803 nan 8.190 nan 0.000 0.478 122 T N 6.420 120.930 114.554 -0.073 0.000 2.848 122 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 122 T C -0.404 174.228 174.700 -0.114 0.000 0.995 122 T CA -0.765 61.289 62.100 -0.076 0.000 0.970 122 T CB 1.370 70.223 68.868 -0.025 0.000 0.976 122 T HN 0.472 nan 8.240 nan 0.000 0.441 123 R N 1.744 122.151 120.500 -0.155 0.000 2.711 123 R HA 0.721 5.061 4.340 -0.000 0.000 0.284 123 R C -1.105 175.139 176.300 -0.094 0.000 0.968 123 R CA -0.815 55.194 56.100 -0.153 0.000 0.924 123 R CB 1.955 32.089 30.300 -0.278 0.000 1.162 123 R HN 0.399 nan 8.270 nan 0.000 0.465 124 V N 3.277 123.166 119.914 -0.041 0.000 2.409 124 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 124 V C -0.141 175.976 176.094 0.037 0.000 1.020 124 V CA -0.687 61.605 62.300 -0.013 0.000 0.848 124 V CB 1.699 33.535 31.823 0.022 0.000 0.990 124 V HN 0.535 nan 8.190 nan 0.000 0.430 125 Q N 2.835 122.671 119.800 0.061 0.000 2.325 125 Q HA 0.484 4.824 4.340 -0.000 0.000 0.262 125 Q C -0.147 176.018 176.000 0.274 0.000 0.968 125 Q CA -0.484 55.444 55.803 0.208 0.000 0.877 125 Q CB 2.197 31.146 28.738 0.352 0.000 1.253 125 Q HN 0.884 nan 8.270 nan 0.000 0.448 126 T N -1.554 113.126 114.554 0.209 0.000 2.795 126 T HA 0.471 4.821 4.350 -0.000 0.000 0.282 126 T C 1.035 175.831 174.700 0.159 0.000 0.980 126 T CA -0.435 61.764 62.100 0.164 0.000 1.012 126 T CB 1.678 70.610 68.868 0.107 0.000 0.936 126 T HN 0.576 nan 8.240 nan 0.000 0.457 127 A N 3.442 126.310 122.820 0.080 0.000 1.972 127 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 127 A C 1.041 178.652 177.584 0.046 0.000 1.169 127 A CA 0.664 52.697 52.037 -0.006 0.000 0.635 127 A CB -0.681 18.259 19.000 -0.100 0.000 0.810 127 A HN 0.878 nan 8.150 nan 0.000 0.446 128 I N 1.034 121.639 120.570 0.058 0.000 2.315 128 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 128 I C -0.320 175.830 176.117 0.055 0.000 1.006 128 I CA -0.372 60.957 61.300 0.049 0.000 1.265 128 I CB 1.629 39.648 38.000 0.033 0.000 1.387 128 I HN -0.087 nan 8.210 nan 0.000 0.475 129 T N 8.035 122.620 114.554 0.052 0.000 2.817 129 T HA 0.255 4.605 4.350 -0.000 0.000 0.295 129 T C 0.161 174.882 174.700 0.035 0.000 0.958 129 T CA 0.254 62.386 62.100 0.054 0.000 1.157 129 T CB 0.019 68.917 68.868 0.050 0.000 0.898 129 T HN 0.422 nan 8.240 nan 0.000 0.536 130 M N 3.449 123.073 119.600 0.039 0.000 2.236 130 M HA 0.284 4.764 4.480 -0.000 0.000 0.228 130 M C 1.570 177.886 176.300 0.027 0.000 0.906 130 M CA -0.613 54.703 55.300 0.026 0.000 0.761 130 M CB 0.920 33.535 32.600 0.025 0.000 1.439 130 M HN 0.845 nan 8.290 nan 0.000 0.394 131 G N 1.414 110.228 108.800 0.023 0.000 2.913 131 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.269 131 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.269 131 G C 1.148 176.062 174.900 0.023 0.000 1.091 131 G CA 1.422 46.535 45.100 0.023 0.000 0.753 131 G HN 0.654 nan 8.290 nan 0.000 0.776 132 Q N -0.167 119.643 119.800 0.017 0.000 2.331 132 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 132 Q C 2.966 178.977 176.000 0.017 0.000 0.944 132 Q CA 0.924 56.736 55.803 0.015 0.000 0.892 132 Q CB -0.032 28.712 28.738 0.010 0.000 0.983 132 Q HN 0.485 nan 8.270 nan 0.000 0.482 133 V N 0.750 120.676 119.914 0.020 0.000 2.427 133 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 133 V C 1.085 177.197 176.094 0.029 0.000 1.051 133 V CA 1.494 63.807 62.300 0.022 0.000 1.048 133 V CB -0.388 31.448 31.823 0.022 0.000 0.666 133 V HN 0.354 nan 8.190 nan 0.000 0.456 134 A N -1.345 121.497 122.820 0.037 0.000 2.564 134 A HA 0.569 4.889 4.320 -0.000 0.000 0.291 134 A C -0.894 176.724 177.584 0.057 0.000 1.102 134 A CA -0.763 51.301 52.037 0.045 0.000 0.660 134 A CB 0.717 19.751 19.000 0.057 0.000 1.283 134 A HN 0.228 nan 8.150 nan 0.000 0.430 135 E N 0.808 121.050 120.200 0.069 0.000 2.392 135 E HA 0.369 4.719 4.350 -0.000 0.000 0.259 135 E C -2.212 174.455 176.600 0.110 0.000 1.108 135 E CA -1.371 55.081 56.400 0.087 0.000 0.916 135 E CB 0.246 30.012 29.700 0.110 0.000 0.989 135 E HN 0.373 nan 8.360 nan 0.000 0.432 136 P HA -0.081 nan 4.420 nan 0.000 0.275 136 P C -1.036 176.385 177.300 0.202 0.000 1.270 136 P CA -0.054 63.127 63.100 0.135 0.000 0.791 136 P CB 0.251 32.008 31.700 0.096 0.000 1.089 137 Y N 1.124 121.481 120.300 0.096 0.000 2.539 137 Y HA 0.387 4.937 4.550 -0.000 0.000 0.352 137 Y C -1.097 174.855 175.900 0.086 0.000 1.004 137 Y CA -0.192 57.981 58.100 0.122 0.000 1.278 137 Y CB -0.524 37.983 38.460 0.077 0.000 1.136 137 Y HN 0.026 nan 8.280 nan 0.000 0.528 138 L N 10.606 131.653 121.223 -0.293 0.000 2.485 138 L HA 0.385 4.725 4.340 -0.000 0.000 0.260 138 L C -1.930 174.722 176.870 -0.364 0.000 0.998 138 L CA -2.327 52.322 54.840 -0.317 0.000 0.883 138 L CB 1.693 43.677 42.059 -0.125 0.000 1.196 138 L HN 0.433 nan 8.230 nan 0.000 0.443 139 P HA -0.068 nan 4.420 nan 0.000 0.216 139 P C 1.766 178.985 177.300 -0.136 0.000 1.150 139 P CA 1.297 64.206 63.100 -0.319 0.000 0.837 139 P CB 0.487 31.999 31.700 -0.313 0.000 0.786 140 L N -1.552 119.584 121.223 -0.146 0.000 2.072 140 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 140 L C 2.774 179.563 176.870 -0.135 0.000 1.079 140 L CA 1.143 55.919 54.840 -0.106 0.000 0.752 140 L CB -0.689 41.316 42.059 -0.091 0.000 0.906 140 L HN -0.119 nan 8.230 nan 0.000 0.436 141 R N 0.528 120.919 120.500 -0.181 0.000 2.094 141 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 141 R C 2.317 178.362 176.300 -0.425 0.000 1.137 141 R CA 1.877 57.789 56.100 -0.314 0.000 0.943 141 R CB -0.671 29.465 30.300 -0.272 0.000 0.850 141 R HN 0.383 nan 8.270 nan 0.000 0.433 142 A N 0.274 122.984 122.820 -0.183 0.000 1.883 142 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 142 A C 2.475 180.068 177.584 0.015 0.000 1.186 142 A CA 1.802 53.832 52.037 -0.013 0.000 0.624 142 A CB -0.692 18.439 19.000 0.219 0.000 0.822 142 A HN 0.167 nan 8.150 nan 0.000 0.444 143 V N -0.043 119.874 119.914 0.005 0.000 2.287 143 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 143 V C 3.305 179.397 176.094 -0.002 0.000 1.053 143 V CA 2.730 65.041 62.300 0.019 0.000 1.027 143 V CB -1.540 30.286 31.823 0.006 0.000 0.646 143 V HN 0.746 nan 8.190 nan 0.000 0.447 144 R N -0.881 119.580 120.500 -0.065 0.000 2.096 144 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 144 R C 2.083 178.393 176.300 0.015 0.000 1.127 144 R CA 1.913 57.981 56.100 -0.054 0.000 0.968 144 R CB -1.445 28.793 30.300 -0.103 0.000 0.861 144 R HN 0.721 nan 8.270 nan 0.000 0.440 145 H N 0.712 119.781 119.070 -0.002 0.000 2.321 145 H HA 0.050 4.606 4.556 -0.000 0.000 0.300 145 H C 2.230 177.555 175.328 -0.005 0.000 1.087 145 H CA 1.611 57.653 56.048 -0.009 0.000 1.319 145 H CB -0.433 29.314 29.762 -0.025 0.000 1.379 145 H HN 0.337 nan 8.280 nan 0.000 0.501 146 L N 0.834 122.141 121.223 0.139 0.000 1.989 146 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 146 L C 2.549 179.456 176.870 0.062 0.000 1.071 146 L CA 1.928 56.817 54.840 0.082 0.000 0.749 146 L CB -0.479 41.624 42.059 0.073 0.000 0.890 146 L HN 0.455 nan 8.230 nan 0.000 0.431 147 E N 0.153 120.385 120.200 0.053 0.000 2.338 147 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 147 E C 1.553 178.177 176.600 0.039 0.000 1.007 147 E CA 0.809 57.232 56.400 0.039 0.000 0.849 147 E CB -0.172 29.545 29.700 0.028 0.000 0.774 147 E HN 0.456 nan 8.360 nan 0.000 0.506 148 K N 0.370 120.803 120.400 0.054 0.000 2.487 148 K HA 0.057 4.377 4.320 -0.000 0.000 0.192 148 K C 0.643 177.264 176.600 0.036 0.000 1.027 148 K CA 0.475 56.791 56.287 0.048 0.000 1.054 148 K CB 0.276 32.818 32.500 0.070 0.000 0.824 148 K HN 0.357 nan 8.250 nan 0.000 0.510 149 G N 2.289 111.110 108.800 0.036 0.000 2.204 149 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 149 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 149 G C -0.369 174.540 174.900 0.015 0.000 1.062 149 G CA -0.075 45.040 45.100 0.025 0.000 0.798 149 G HN 0.272 nan 8.290 nan 0.000 0.496 150 R N -1.276 119.234 120.500 0.016 0.000 2.828 150 R HA 0.727 5.067 4.340 -0.000 0.000 0.264 150 R C 0.034 176.330 176.300 -0.007 0.000 1.022 150 R CA -0.951 55.141 56.100 -0.014 0.000 1.021 150 R CB 1.794 32.057 30.300 -0.060 0.000 1.163 150 R HN 0.075 nan 8.270 nan 0.000 0.494 151 V N 1.605 121.504 119.914 -0.026 0.000 2.539 151 V HA 0.301 4.421 4.120 -0.000 0.000 0.292 151 V C -0.253 175.797 176.094 -0.073 0.000 1.045 151 V CA -0.612 61.673 62.300 -0.026 0.000 0.945 151 V CB 1.784 33.603 31.823 -0.007 0.000 0.993 151 V HN 0.398 nan 8.190 nan 0.000 0.464 152 V N 5.796 125.646 119.914 -0.108 0.000 2.409 152 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 152 V C -0.225 175.665 176.094 -0.340 0.000 1.020 152 V CA -0.364 61.788 62.300 -0.247 0.000 0.848 152 V CB 1.586 33.207 31.823 -0.337 0.000 0.990 152 V HN 0.644 nan 8.190 nan 0.000 0.430 153 I N 5.088 125.492 120.570 -0.277 0.000 2.336 153 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 153 I C -0.790 175.184 176.117 -0.239 0.000 0.991 153 I CA -0.228 60.967 61.300 -0.174 0.000 1.227 153 I CB 1.154 39.135 38.000 -0.031 0.000 1.366 153 I HN 0.389 nan 8.210 nan 0.000 0.466 154 F N 4.173 124.165 119.950 0.070 0.000 2.405 154 F HA 0.588 5.115 4.527 0.000 0.000 0.355 154 F C 0.895 176.714 175.800 0.031 0.000 1.121 154 F CA -0.479 57.562 58.000 0.069 0.000 1.112 154 F CB 1.472 40.509 39.000 0.062 0.000 1.126 154 F HN 0.396 nan 8.300 nan 0.000 0.481 155 G N 0.972 109.906 108.800 0.224 0.000 2.568 155 G HA2 0.552 4.512 3.960 -0.000 0.000 0.313 155 G HA3 0.552 4.512 3.960 -0.000 0.000 0.313 155 G C 0.014 174.971 174.900 0.096 0.000 1.227 155 G CA -0.537 44.639 45.100 0.127 0.000 0.979 155 G HN 1.182 nan 8.290 nan 0.000 0.486 156 A N -1.433 121.431 122.820 0.074 0.000 2.847 156 A HA 0.220 4.540 4.320 -0.000 0.000 0.263 156 A C 2.282 179.893 177.584 0.045 0.000 1.391 156 A CA 1.803 53.881 52.037 0.068 0.000 0.866 156 A CB -1.549 17.494 19.000 0.072 0.000 1.057 156 A HN 3.052 nan 8.150 nan 0.000 0.673 157 G N -1.674 107.138 108.800 0.020 0.000 2.591 157 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.298 157 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.298 157 G C 0.714 175.564 174.900 -0.083 0.000 1.195 157 G CA 1.015 46.104 45.100 -0.019 0.000 0.989 157 G HN 1.300 nan 8.290 nan 0.000 0.551 158 M N 1.513 121.067 119.600 -0.076 0.000 2.346 158 M HA 0.406 4.886 4.480 -0.000 0.000 0.280 158 M C 1.774 178.057 176.300 -0.029 0.000 1.075 158 M CA 1.008 56.226 55.300 -0.137 0.000 0.989 158 M CB 0.863 33.348 32.600 -0.191 0.000 1.447 158 M HN 2.075 nan 8.290 nan 0.000 0.511 159 G N 1.790 110.622 108.800 0.053 0.000 2.168 159 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 159 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 159 G C -0.114 174.914 174.900 0.213 0.000 0.977 159 G CA 0.055 45.240 45.100 0.142 0.000 0.659 159 G HN 0.426 nan 8.290 nan 0.000 0.533 160 L N 1.099 122.427 121.223 0.175 0.000 2.325 160 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 160 L C -1.897 175.050 176.870 0.129 0.000 1.004 160 L CA -2.364 52.600 54.840 0.207 0.000 0.823 160 L CB 2.027 44.275 42.059 0.316 0.000 1.236 160 L HN -0.154 nan 8.230 nan 0.000 0.415 161 P HA 0.015 nan 4.420 nan 0.000 0.271 161 P C -0.535 176.674 177.300 -0.150 0.000 1.238 161 P CA 0.100 63.038 63.100 -0.270 0.000 0.794 161 P CB 0.119 31.549 31.700 -0.449 0.000 0.959 162 Y N -4.334 115.826 120.300 -0.233 0.000 4.538 162 Y HA -0.224 4.326 4.550 -0.000 0.000 0.225 162 Y C 0.094 175.721 175.900 -0.454 0.000 1.074 162 Y CA 0.489 58.396 58.100 -0.322 0.000 1.942 162 Y CB -2.738 35.494 38.460 -0.380 0.000 1.618 162 Y HN 0.173 nan 8.280 nan 0.000 0.642 163 F N -0.420 119.534 119.950 0.006 0.000 2.551 163 F HA 0.543 5.070 4.527 -0.000 0.000 0.316 163 F C 0.541 176.314 175.800 -0.045 0.000 1.089 163 F CA -0.755 57.240 58.000 -0.007 0.000 0.915 163 F CB 1.652 40.645 39.000 -0.012 0.000 1.186 163 F HN -0.080 nan 8.300 nan 0.000 0.456 164 S N 0.195 116.011 115.700 0.193 0.000 2.681 164 S HA 0.252 4.722 4.470 -0.000 0.000 0.270 164 S C 0.799 175.419 174.600 0.033 0.000 1.209 164 S CA -0.485 57.754 58.200 0.065 0.000 0.988 164 S CB 1.364 64.591 63.200 0.044 0.000 1.006 164 S HN 0.631 nan 8.310 nan 0.000 0.558 165 T N 1.168 115.716 114.554 -0.011 0.000 2.833 165 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 165 T C 0.838 175.522 174.700 -0.027 0.000 1.054 165 T CA 1.947 64.030 62.100 -0.029 0.000 1.135 165 T CB -0.766 68.071 68.868 -0.053 0.000 0.869 165 T HN 0.720 nan 8.240 nan 0.000 0.466 166 D N 0.857 121.248 120.400 -0.013 0.000 2.178 166 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 166 D C 2.162 178.456 176.300 -0.009 0.000 0.974 166 D CA 1.032 55.029 54.000 -0.006 0.000 0.841 166 D CB -0.433 40.376 40.800 0.016 0.000 0.953 166 D HN 0.312 nan 8.370 nan 0.000 0.478 167 T N -0.466 114.085 114.554 -0.006 0.000 2.851 167 T HA -0.082 4.268 4.350 -0.000 0.000 0.262 167 T C 2.024 176.635 174.700 -0.148 0.000 1.043 167 T CA 1.263 63.329 62.100 -0.056 0.000 1.140 167 T CB -0.466 68.401 68.868 -0.001 0.000 0.872 167 T HN 0.125 nan 8.240 nan 0.000 0.446 168 T N 2.217 116.695 114.554 -0.128 0.000 2.684 168 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 168 T C 2.407 177.025 174.700 -0.136 0.000 1.036 168 T CA 1.273 63.277 62.100 -0.161 0.000 1.148 168 T CB -0.563 68.241 68.868 -0.107 0.000 0.863 168 T HN 0.431 nan 8.240 nan 0.000 0.436 169 A N 1.359 124.133 122.820 -0.076 0.000 1.902 169 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 169 A C 2.629 180.181 177.584 -0.053 0.000 1.181 169 A CA 1.944 53.955 52.037 -0.042 0.000 0.623 169 A CB -1.110 17.878 19.000 -0.020 0.000 0.818 169 A HN 0.518 nan 8.150 nan 0.000 0.443 170 A N -1.296 121.485 122.820 -0.065 0.000 1.858 170 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 170 A C 2.234 179.761 177.584 -0.095 0.000 1.190 170 A CA 1.766 53.763 52.037 -0.066 0.000 0.617 170 A CB -0.588 18.374 19.000 -0.063 0.000 0.827 170 A HN 0.511 nan 8.150 nan 0.000 0.443 171 Q N -0.537 119.177 119.800 -0.143 0.000 2.050 171 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 171 Q C 2.316 178.226 176.000 -0.150 0.000 0.980 171 Q CA 1.780 57.485 55.803 -0.163 0.000 0.840 171 Q CB -0.238 28.357 28.738 -0.237 0.000 0.898 171 Q HN 0.464 nan 8.270 nan 0.000 0.424 172 R N 0.342 120.723 120.500 -0.199 0.000 2.083 172 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 172 R C 2.196 178.440 176.300 -0.094 0.000 1.137 172 R CA 1.650 57.601 56.100 -0.249 0.000 0.951 172 R CB -1.155 28.924 30.300 -0.368 0.000 0.851 172 R HN 0.375 nan 8.270 nan 0.000 0.434 173 A N 0.246 123.041 122.820 -0.042 0.000 1.940 173 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 173 A C 2.203 179.783 177.584 -0.007 0.000 1.176 173 A CA 1.419 53.458 52.037 0.003 0.000 0.631 173 A CB -0.599 18.400 19.000 -0.001 0.000 0.814 173 A HN 0.258 nan 8.150 nan 0.000 0.446 174 L N -0.907 120.296 121.223 -0.033 0.000 2.056 174 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 174 L C 2.685 179.542 176.870 -0.021 0.000 1.078 174 L CA 1.285 56.106 54.840 -0.031 0.000 0.749 174 L CB -0.556 41.473 42.059 -0.050 0.000 0.901 174 L HN 0.401 nan 8.230 nan 0.000 0.433 175 E N 0.666 120.851 120.200 -0.026 0.000 2.058 175 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 175 E C 2.063 178.666 176.600 0.005 0.000 0.997 175 E CA 1.851 58.245 56.400 -0.010 0.000 0.801 175 E CB -0.160 29.543 29.700 0.006 0.000 0.746 175 E HN 0.651 nan 8.360 nan 0.000 0.450 176 I N -2.535 118.053 120.570 0.030 0.000 3.564 176 I HA 0.249 4.419 4.170 -0.000 0.000 0.294 176 I C 1.017 177.164 176.117 0.051 0.000 1.289 176 I CA 0.595 61.935 61.300 0.067 0.000 1.325 176 I CB -0.210 37.886 38.000 0.159 0.000 1.039 176 I HN 0.043 nan 8.210 nan 0.000 0.474 177 G N 1.771 110.589 108.800 0.029 0.000 2.295 177 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.287 177 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.287 177 G C 0.346 175.268 174.900 0.036 0.000 1.055 177 G CA 0.124 45.239 45.100 0.025 0.000 0.922 177 G HN 0.980 nan 8.290 nan 0.000 0.503 178 A N -0.535 122.308 122.820 0.039 0.000 2.386 178 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 178 A C 1.284 178.891 177.584 0.038 0.000 1.082 178 A CA 0.537 52.600 52.037 0.044 0.000 0.789 178 A CB 0.428 19.454 19.000 0.043 0.000 1.025 178 A HN 0.267 nan 8.150 nan 0.000 0.490 179 D N -0.393 120.039 120.400 0.054 0.000 2.194 179 D HA 0.082 4.722 4.640 -0.000 0.000 0.204 179 D C 0.331 176.654 176.300 0.039 0.000 0.964 179 D CA 1.453 55.506 54.000 0.089 0.000 0.846 179 D CB 0.400 41.319 40.800 0.199 0.000 0.962 179 D HN 0.258 nan 8.370 nan 0.000 0.490 180 V N 0.055 119.934 119.914 -0.058 0.000 3.204 180 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 180 V C -1.534 174.503 176.094 -0.095 0.000 1.328 180 V CA -0.801 61.415 62.300 -0.139 0.000 1.035 180 V CB 2.668 34.213 31.823 -0.463 0.000 1.095 180 V HN -0.275 nan 8.190 nan 0.000 0.442 181 V N 6.384 126.262 119.914 -0.059 0.000 2.348 181 V HA 0.421 4.541 4.120 -0.000 0.000 0.270 181 V C 0.082 176.166 176.094 -0.017 0.000 1.037 181 V CA -0.331 61.955 62.300 -0.024 0.000 0.872 181 V CB 1.139 32.961 31.823 -0.002 0.000 1.002 181 V HN 0.624 nan 8.190 nan 0.000 0.464 182 L N 6.438 127.669 121.223 0.013 0.000 2.281 182 L HA 0.470 4.809 4.340 -0.000 0.000 0.285 182 L C 0.111 177.027 176.870 0.076 0.000 1.074 182 L CA 0.046 54.962 54.840 0.128 0.000 0.817 182 L CB 1.017 43.219 42.059 0.238 0.000 1.168 182 L HN 0.518 nan 8.230 nan 0.000 0.434 183 M N 4.018 123.614 119.600 -0.007 0.000 2.131 183 M HA 0.296 4.776 4.480 -0.000 0.000 0.345 183 M C 0.036 176.037 176.300 -0.499 0.000 1.060 183 M CA -0.461 54.736 55.300 -0.173 0.000 1.011 183 M CB 1.390 33.923 32.600 -0.111 0.000 1.328 183 M HN 0.629 nan 8.290 nan 0.000 0.396 184 A N 4.729 127.198 122.820 -0.585 0.000 2.475 184 A HA 0.315 4.635 4.320 -0.000 0.000 0.293 184 A C 0.201 177.517 177.584 -0.446 0.000 1.252 184 A CA 0.051 51.585 52.037 -0.838 0.000 0.920 184 A CB 0.031 18.758 19.000 -0.455 0.000 1.125 184 A HN 0.663 nan 8.150 nan 0.000 0.528 185 K N 1.300 121.445 120.400 -0.425 0.000 2.288 185 K HA 0.647 4.967 4.320 -0.000 0.000 0.234 185 K C 0.432 176.946 176.600 -0.142 0.000 1.037 185 K CA -0.269 55.888 56.287 -0.215 0.000 0.914 185 K CB 1.753 34.155 32.500 -0.164 0.000 1.197 185 K HN 0.527 nan 8.250 nan 0.000 0.471 186 A N 0.703 123.479 122.820 -0.073 0.000 2.610 186 A HA 0.316 4.636 4.320 -0.000 0.000 0.286 186 A C -0.217 177.368 177.584 0.003 0.000 1.306 186 A CA -0.336 51.683 52.037 -0.029 0.000 0.942 186 A CB -0.276 18.711 19.000 -0.020 0.000 1.112 186 A HN 0.249 nan 8.150 nan 0.000 0.527 187 V N -2.227 117.689 119.914 0.003 0.000 3.040 187 V HA 0.353 4.473 4.120 -0.000 0.000 0.312 187 V C 0.299 176.415 176.094 0.036 0.000 1.115 187 V CA -0.743 61.596 62.300 0.064 0.000 0.998 187 V CB 1.705 33.600 31.823 0.120 0.000 1.042 187 V HN 0.206 nan 8.190 nan 0.000 0.433 188 D N 1.300 121.744 120.400 0.074 0.000 2.178 188 D HA 0.272 4.912 4.640 -0.000 0.000 0.201 188 D C 0.949 177.195 176.300 -0.090 0.000 0.980 188 D CA 2.255 56.267 54.000 0.021 0.000 0.842 188 D CB 0.253 41.088 40.800 0.058 0.000 0.948 188 D HN 0.972 nan 8.370 nan 0.000 0.472 189 G N -1.761 106.892 108.800 -0.244 0.000 2.498 189 G HA2 0.282 4.242 3.960 -0.000 0.000 0.181 189 G HA3 0.282 4.242 3.960 -0.000 0.000 0.181 189 G C -1.593 173.028 174.900 -0.466 0.000 1.169 189 G CA -0.403 44.511 45.100 -0.310 0.000 0.992 189 G HN -0.041 nan 8.290 nan 0.000 0.490 190 V N 1.248 120.886 119.914 -0.459 0.000 2.547 190 V HA 0.683 4.803 4.120 -0.000 0.000 0.299 190 V C 0.045 175.845 176.094 -0.491 0.000 1.040 190 V CA -0.207 61.881 62.300 -0.353 0.000 0.913 190 V CB 1.352 33.071 31.823 -0.174 0.000 0.992 190 V HN 0.587 nan 8.190 nan 0.000 0.449 191 F N 1.875 121.808 119.950 -0.028 0.000 2.376 191 F HA 0.685 5.212 4.527 -0.000 0.000 0.234 191 F C 1.119 176.904 175.800 -0.024 0.000 1.010 191 F CA 0.408 58.395 58.000 -0.021 0.000 1.100 191 F CB -0.318 38.671 39.000 -0.020 0.000 1.360 191 F HN 0.560 nan 8.300 nan 0.000 0.649 192 A N 0.456 123.402 122.820 0.209 0.000 2.798 192 A HA 0.372 4.692 4.320 -0.000 0.000 0.267 192 A C -0.289 177.357 177.584 0.104 0.000 1.338 192 A CA 0.481 52.581 52.037 0.105 0.000 0.722 192 A CB -2.132 16.906 19.000 0.064 0.000 1.112 192 A HN 1.294 nan 8.150 nan 0.000 0.368 193 E N -0.840 119.394 120.200 0.056 0.000 2.683 193 E HA 0.664 5.014 4.350 -0.000 0.000 0.339 193 E C -0.790 175.787 176.600 -0.039 0.000 0.921 193 E CA 1.059 57.483 56.400 0.039 0.000 0.786 193 E CB -0.302 29.412 29.700 0.023 0.000 1.363 193 E HN 2.306 nan 8.360 nan 0.000 0.401 203 L N 1.505 122.975 121.223 0.411 0.000 2.747 203 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 203 L C 1.028 177.864 176.870 -0.056 0.000 1.216 203 L CA 0.689 55.514 54.840 -0.027 0.000 0.930 203 L CB -1.139 40.820 42.059 -0.166 0.000 1.216 203 L HN 0.587 nan 8.230 nan 0.000 0.486 204 L N 3.091 124.249 121.223 -0.108 0.000 2.479 204 L HA 0.543 4.883 4.340 -0.000 0.000 0.248 204 L C 1.335 178.160 176.870 -0.075 0.000 1.205 204 L CA -0.043 54.760 54.840 -0.062 0.000 0.817 204 L CB 0.593 42.621 42.059 -0.051 0.000 1.162 204 L HN 0.840 nan 8.230 nan 0.000 0.486 205 T N -0.998 113.532 114.554 -0.039 0.000 3.057 205 T HA 0.320 4.670 4.350 -0.000 0.000 0.254 205 T C 0.004 174.698 174.700 -0.011 0.000 0.965 205 T CA 0.285 62.370 62.100 -0.025 0.000 0.978 205 T CB 0.885 69.746 68.868 -0.010 0.000 1.169 205 T HN 0.651 nan 8.240 nan 0.000 0.489 206 A N 1.626 124.443 122.820 -0.006 0.000 2.427 206 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 206 A C -1.088 176.498 177.584 0.003 0.000 1.036 206 A CA -0.706 51.334 52.037 0.005 0.000 0.701 206 A CB 1.415 20.424 19.000 0.016 0.000 1.250 206 A HN 0.471 nan 8.150 nan 0.000 0.412 207 V N -0.156 119.760 119.914 0.003 0.000 3.114 207 V HA 0.927 5.047 4.120 -0.000 0.000 0.308 207 V C 0.127 176.236 176.094 0.026 0.000 1.168 207 V CA -0.186 62.120 62.300 0.010 0.000 1.015 207 V CB 1.242 33.061 31.823 -0.006 0.000 1.050 207 V HN 1.667 nan 8.190 nan 0.000 0.433 208 S N 0.008 115.741 115.700 0.055 0.000 2.645 208 S HA 0.424 4.894 4.470 -0.000 0.000 0.266 208 S C 0.779 175.463 174.600 0.139 0.000 1.258 208 S CA 0.369 58.634 58.200 0.108 0.000 0.990 208 S CB 0.722 63.992 63.200 0.115 0.000 0.967 208 S HN 0.881 nan 8.310 nan 0.000 0.556 209 H N 0.995 120.150 119.070 0.141 0.000 2.299 209 H HA 0.093 4.649 4.556 -0.000 0.000 0.302 209 H C 2.489 177.976 175.328 0.266 0.000 1.078 209 H CA 1.951 58.153 56.048 0.258 0.000 1.323 209 H CB -0.103 29.677 29.762 0.032 0.000 1.381 209 H HN 0.418 nan 8.280 nan 0.000 0.498 210 R N 0.967 121.634 120.500 0.279 0.000 2.133 210 R HA -0.201 4.139 4.340 -0.000 0.000 0.245 210 R C 2.059 178.440 176.300 0.135 0.000 1.137 210 R CA 1.668 57.873 56.100 0.175 0.000 0.947 210 R CB -0.511 29.856 30.300 0.112 0.000 0.865 210 R HN 0.568 nan 8.270 nan 0.000 0.437 211 E N -0.019 120.247 120.200 0.109 0.000 2.209 211 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 211 E C 1.880 178.500 176.600 0.032 0.000 0.993 211 E CA 1.163 57.599 56.400 0.061 0.000 0.819 211 E CB 0.120 29.849 29.700 0.047 0.000 0.745 211 E HN 0.138 nan 8.360 nan 0.000 0.477 212 V N 0.776 120.714 119.914 0.039 0.000 2.488 212 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 212 V C 2.553 178.586 176.094 -0.101 0.000 1.046 212 V CA 1.578 63.824 62.300 -0.090 0.000 1.053 212 V CB -0.770 30.888 31.823 -0.276 0.000 0.679 212 V HN 0.321 nan 8.190 nan 0.000 0.458 213 L N -0.429 120.799 121.223 0.008 0.000 1.982 213 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 213 L C 2.385 179.261 176.870 0.011 0.000 1.078 213 L CA 2.709 57.561 54.840 0.021 0.000 0.749 213 L CB -1.802 40.320 42.059 0.105 0.000 0.894 213 L HN 0.331 nan 8.230 nan 0.000 0.436 214 D N 0.394 120.812 120.400 0.030 0.000 2.191 214 D HA 0.036 4.676 4.640 -0.000 0.000 0.195 214 D C 1.113 177.418 176.300 0.008 0.000 1.003 214 D CA 2.084 56.098 54.000 0.022 0.000 0.867 214 D CB -0.235 40.582 40.800 0.028 0.000 0.926 214 D HN 0.880 nan 8.370 nan 0.000 0.450 215 R N -1.400 119.099 120.500 -0.001 0.000 3.321 215 R HA 0.556 4.896 4.340 -0.000 0.000 0.285 215 R C 0.014 176.304 176.300 -0.018 0.000 1.149 215 R CA -0.026 56.068 56.100 -0.009 0.000 1.191 215 R CB -0.225 30.075 30.300 -0.001 0.000 1.276 215 R HN 0.194 nan 8.270 nan 0.000 0.429 216 G N 1.902 110.681 108.800 -0.034 0.000 5.569 216 G HA2 0.467 4.427 3.960 -0.000 0.000 0.192 216 G HA3 0.467 4.427 3.960 -0.000 0.000 0.192 216 G C -0.858 174.004 174.900 -0.064 0.000 0.708 216 G CA -0.174 44.901 45.100 -0.042 0.000 0.628 216 G HN 0.440 nan 8.290 nan 0.000 0.345 217 L N 0.103 121.266 121.223 -0.100 0.000 2.431 217 L HA 0.654 4.994 4.340 -0.000 0.000 0.260 217 L C 0.651 177.424 176.870 -0.162 0.000 1.098 217 L CA -0.899 53.876 54.840 -0.109 0.000 0.800 217 L CB 0.843 42.832 42.059 -0.117 0.000 1.210 217 L HN 0.113 nan 8.230 nan 0.000 0.465 218 R N 0.206 120.629 120.500 -0.129 0.000 2.310 218 R HA 0.361 4.701 4.340 -0.000 0.000 0.316 218 R C 0.090 176.304 176.300 -0.143 0.000 1.004 218 R CA -0.148 55.865 56.100 -0.145 0.000 0.900 218 R CB 1.195 31.447 30.300 -0.080 0.000 1.152 218 R HN 0.475 nan 8.270 nan 0.000 0.513 219 V N 2.282 122.063 119.914 -0.222 0.000 2.500 219 V HA 0.165 4.285 4.120 -0.000 0.000 0.243 219 V C 0.767 176.825 176.094 -0.059 0.000 1.039 219 V CA 1.783 63.999 62.300 -0.140 0.000 1.053 219 V CB 0.319 32.054 31.823 -0.146 0.000 0.695 219 V HN 0.827 nan 8.190 nan 0.000 0.463 220 A N -0.957 121.834 122.820 -0.048 0.000 2.594 220 A HA 0.505 4.825 4.320 -0.000 0.000 0.307 220 A C -1.441 176.156 177.584 0.022 0.000 1.203 220 A CA -0.272 51.775 52.037 0.017 0.000 0.644 220 A CB 0.327 19.382 19.000 0.091 0.000 1.349 220 A HN 0.144 nan 8.150 nan 0.000 0.510 221 D N 0.237 120.666 120.400 0.048 0.000 2.506 221 D HA 0.370 5.010 4.640 -0.000 0.000 0.234 221 D C 1.378 177.740 176.300 0.103 0.000 1.143 221 D CA 1.010 55.045 54.000 0.059 0.000 0.871 221 D CB 1.155 41.995 40.800 0.067 0.000 1.190 221 D HN 0.820 nan 8.370 nan 0.000 0.459 222 A N 3.021 125.890 122.820 0.081 0.000 1.865 222 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 222 A C 2.173 179.850 177.584 0.155 0.000 1.191 222 A CA 2.248 54.350 52.037 0.107 0.000 0.623 222 A CB -0.982 18.057 19.000 0.066 0.000 0.826 222 A HN 0.709 nan 8.150 nan 0.000 0.444 223 T N 0.162 114.795 114.554 0.133 0.000 2.788 223 T HA 0.016 4.366 4.350 -0.000 0.000 0.268 223 T C 2.184 176.971 174.700 0.144 0.000 1.044 223 T CA 1.532 63.722 62.100 0.150 0.000 1.139 223 T CB -0.436 68.547 68.868 0.193 0.000 0.867 223 T HN 0.613 nan 8.240 nan 0.000 0.454 224 A N 0.928 123.833 122.820 0.141 0.000 1.902 224 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 224 A C 1.997 179.655 177.584 0.123 0.000 1.181 224 A CA 1.206 53.306 52.037 0.104 0.000 0.623 224 A CB -0.945 18.111 19.000 0.094 0.000 0.818 224 A HN 0.458 nan 8.150 nan 0.000 0.443 225 F N 1.562 121.534 119.950 0.037 0.000 2.134 225 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 225 F C 2.601 178.443 175.800 0.070 0.000 1.097 225 F CA 1.704 59.736 58.000 0.053 0.000 1.264 225 F CB -0.340 38.686 39.000 0.043 0.000 1.001 225 F HN 0.216 nan 8.300 nan 0.000 0.479 226 S N 0.887 116.646 115.700 0.098 0.000 2.359 226 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 226 S C 2.229 176.786 174.600 -0.073 0.000 1.035 226 S CA 1.400 59.608 58.200 0.013 0.000 1.018 226 S CB -0.781 62.464 63.200 0.075 0.000 0.876 226 S HN 0.412 nan 8.310 nan 0.000 0.448 227 L N 0.832 122.026 121.223 -0.047 0.000 2.012 227 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 227 L C 2.487 179.286 176.870 -0.119 0.000 1.073 227 L CA 1.430 56.227 54.840 -0.071 0.000 0.748 227 L CB -0.558 41.464 42.059 -0.062 0.000 0.891 227 L HN 0.451 nan 8.230 nan 0.000 0.431 228 C N -0.786 118.425 119.300 -0.148 0.000 2.436 228 C HA -0.256 4.204 4.460 -0.000 0.000 0.277 228 C C 2.783 177.595 174.990 -0.296 0.000 1.241 228 C CA 1.186 60.099 59.018 -0.176 0.000 1.721 228 C CB -0.592 27.060 27.740 -0.146 0.000 2.043 228 C HN 0.562 nan 8.230 nan 0.000 0.472 229 M N 0.902 120.259 119.600 -0.406 0.000 2.067 229 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 229 M C 1.622 177.735 176.300 -0.310 0.000 1.069 229 M CA 1.894 56.904 55.300 -0.484 0.000 1.117 229 M CB -0.462 31.919 32.600 -0.366 0.000 1.334 229 M HN 0.293 nan 8.290 nan 0.000 0.407 230 D N 0.471 120.757 120.400 -0.190 0.000 2.311 230 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 230 D C 0.902 177.125 176.300 -0.128 0.000 0.972 230 D CA 0.971 54.897 54.000 -0.124 0.000 0.887 230 D CB -0.395 40.359 40.800 -0.077 0.000 0.915 230 D HN 0.542 nan 8.370 nan 0.000 0.497 231 N N -0.864 117.740 118.700 -0.160 0.000 2.171 231 N HA 0.107 4.847 4.740 -0.000 0.000 0.212 231 N C 0.983 176.397 175.510 -0.160 0.000 1.184 231 N CA 0.458 53.428 53.050 -0.132 0.000 0.888 231 N CB 1.759 40.185 38.487 -0.101 0.000 1.038 231 N HN 0.095 nan 8.380 nan 0.000 0.517 232 G N 2.134 110.775 108.800 -0.264 0.000 2.179 232 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 232 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 232 G C 0.068 174.851 174.900 -0.197 0.000 1.010 232 G CA 0.509 45.433 45.100 -0.294 0.000 0.736 232 G HN 0.290 nan 8.290 nan 0.000 0.513 233 M N 1.336 120.838 119.600 -0.163 0.000 2.146 233 M HA 0.591 5.071 4.480 -0.000 0.000 0.352 233 M C -2.109 174.253 176.300 0.102 0.000 1.343 233 M CA -2.782 52.501 55.300 -0.029 0.000 1.115 233 M CB 0.715 33.292 32.600 -0.038 0.000 1.657 233 M HN -0.044 nan 8.290 nan 0.000 0.471 234 P HA 0.282 nan 4.420 nan 0.000 0.269 234 P C -1.150 176.189 177.300 0.066 0.000 1.215 234 P CA 0.191 63.375 63.100 0.140 0.000 0.780 234 P CB 0.398 32.165 31.700 0.111 0.000 0.898 235 I N 1.831 122.424 120.570 0.037 0.000 2.512 235 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 235 I C -0.903 175.225 176.117 0.017 0.000 1.069 235 I CA -0.768 60.545 61.300 0.021 0.000 1.056 235 I CB 1.836 39.865 38.000 0.048 0.000 1.229 235 I HN 0.092 nan 8.210 nan 0.000 0.429 236 L N 8.432 129.669 121.223 0.023 0.000 2.298 236 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 236 L C -0.803 176.157 176.870 0.150 0.000 1.013 236 L CA -0.419 54.467 54.840 0.077 0.000 0.824 236 L CB 1.576 43.673 42.059 0.064 0.000 1.221 236 L HN 0.318 nan 8.230 nan 0.000 0.418 237 V N 6.662 126.635 119.914 0.098 0.000 2.370 237 V HA 0.564 4.684 4.120 -0.000 0.000 0.279 237 V C -0.137 176.019 176.094 0.103 0.000 1.029 237 V CA -0.391 61.922 62.300 0.020 0.000 0.870 237 V CB 0.474 32.267 31.823 -0.049 0.000 0.984 237 V HN 0.691 nan 8.190 nan 0.000 0.451 238 F N 1.988 121.913 119.950 -0.041 0.000 2.692 238 F HA 0.668 5.194 4.527 -0.000 0.000 0.320 238 F C -0.654 175.134 175.800 -0.020 0.000 1.123 238 F CA -1.297 56.683 58.000 -0.033 0.000 0.961 238 F CB 1.754 40.744 39.000 -0.018 0.000 1.383 238 F HN 0.255 nan 8.300 nan 0.000 0.483 239 N N 1.804 120.609 118.700 0.176 0.000 2.426 239 N HA 0.240 4.980 4.740 -0.000 0.000 0.257 239 N C 0.299 175.933 175.510 0.208 0.000 1.002 239 N CA -0.527 52.567 53.050 0.073 0.000 0.942 239 N CB 1.600 40.139 38.487 0.087 0.000 1.112 239 N HN 0.901 nan 8.380 nan 0.000 0.499 240 L N 3.230 124.488 121.223 0.058 0.000 2.492 240 L HA 0.212 4.552 4.340 -0.000 0.000 0.223 240 L C 1.124 178.062 176.870 0.113 0.000 1.132 240 L CA 1.073 56.018 54.840 0.174 0.000 0.850 240 L CB -0.269 41.847 42.059 0.095 0.000 0.966 240 L HN 0.359 nan 8.230 nan 0.000 0.454 241 L N 0.399 121.663 121.223 0.067 0.000 2.201 241 L HA 0.023 4.363 4.340 -0.000 0.000 0.212 241 L C 1.005 177.906 176.870 0.053 0.000 1.105 241 L CA 1.312 56.181 54.840 0.047 0.000 0.775 241 L CB -0.999 41.077 42.059 0.030 0.000 0.913 241 L HN 0.535 nan 8.230 nan 0.000 0.440 242 T N -2.009 112.587 114.554 0.071 0.000 2.771 242 T HA 0.166 4.516 4.350 -0.000 0.000 0.291 242 T C 0.002 174.739 174.700 0.063 0.000 0.954 242 T CA -0.938 61.198 62.100 0.060 0.000 1.045 242 T CB 1.206 70.110 68.868 0.059 0.000 0.917 242 T HN -0.042 nan 8.240 nan 0.000 0.484 243 D N 1.712 122.138 120.400 0.043 0.000 2.419 243 D HA 0.213 4.853 4.640 -0.000 0.000 0.236 243 D C 1.578 177.896 176.300 0.031 0.000 1.165 243 D CA 1.717 55.740 54.000 0.037 0.000 0.882 243 D CB 0.431 41.245 40.800 0.024 0.000 1.201 243 D HN 0.983 nan 8.370 nan 0.000 0.443 244 G N 3.015 111.830 108.800 0.025 0.000 2.189 244 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 244 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 244 G C 1.158 176.049 174.900 -0.015 0.000 0.975 244 G CA 0.776 45.880 45.100 0.006 0.000 0.644 244 G HN 0.572 nan 8.290 nan 0.000 0.537 245 N N -0.004 118.700 118.700 0.006 0.000 2.270 245 N HA 0.105 4.845 4.740 -0.000 0.000 0.181 245 N C 2.294 177.649 175.510 -0.259 0.000 1.016 245 N CA 1.377 54.398 53.050 -0.049 0.000 0.870 245 N CB -0.203 38.352 38.487 0.113 0.000 0.979 245 N HN 0.604 nan 8.380 nan 0.000 0.431 246 I N 0.023 120.512 120.570 -0.137 0.000 2.286 246 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 246 I C 2.206 178.221 176.117 -0.170 0.000 1.104 246 I CA 0.795 61.971 61.300 -0.208 0.000 1.397 246 I CB -0.323 37.700 38.000 0.038 0.000 1.072 246 I HN 0.086 nan 8.210 nan 0.000 0.417 247 A N 0.905 123.675 122.820 -0.084 0.000 1.877 247 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 247 A C 2.346 179.885 177.584 -0.075 0.000 1.186 247 A CA 1.715 53.720 52.037 -0.053 0.000 0.620 247 A CB -0.561 18.424 19.000 -0.025 0.000 0.822 247 A HN 0.208 nan 8.150 nan 0.000 0.443 248 R N -0.215 120.225 120.500 -0.100 0.000 2.113 248 R HA -0.158 4.182 4.340 -0.000 0.000 0.244 248 R C 2.356 178.581 176.300 -0.125 0.000 1.142 248 R CA 1.869 57.909 56.100 -0.100 0.000 0.953 248 R CB -0.765 29.474 30.300 -0.101 0.000 0.860 248 R HN 0.532 nan 8.270 nan 0.000 0.438 249 A N -0.243 122.424 122.820 -0.256 0.000 1.873 249 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 249 A C 2.256 179.839 177.584 -0.001 0.000 1.186 249 A CA 1.884 53.761 52.037 -0.266 0.000 0.616 249 A CB -0.858 17.704 19.000 -0.729 0.000 0.823 249 A HN 0.264 nan 8.150 nan 0.000 0.442 250 V N -0.597 119.320 119.914 0.005 0.000 2.488 250 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 250 V C 2.234 178.425 176.094 0.161 0.000 1.046 250 V CA 1.750 64.154 62.300 0.174 0.000 1.053 250 V CB -1.020 30.853 31.823 0.083 0.000 0.679 250 V HN 0.700 nan 8.190 nan 0.000 0.458 251 R N 1.456 121.980 120.500 0.041 0.000 2.316 251 R HA 0.244 4.584 4.340 -0.000 0.000 0.202 251 R C 1.671 177.937 176.300 -0.057 0.000 1.029 251 R CA 1.232 57.326 56.100 -0.010 0.000 1.018 251 R CB -0.281 30.009 30.300 -0.017 0.000 0.888 251 R HN 0.888 nan 8.270 nan 0.000 0.471 252 G N 0.502 109.272 108.800 -0.051 0.000 2.184 252 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 252 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 252 G C -0.365 174.502 174.900 -0.054 0.000 0.995 252 G CA -0.093 44.934 45.100 -0.122 0.000 0.651 252 G HN 0.443 nan 8.290 nan 0.000 0.511 253 E N 1.141 121.322 120.200 -0.032 0.000 2.437 253 E HA 0.437 4.787 4.350 -0.000 0.000 0.263 253 E C 0.651 177.243 176.600 -0.013 0.000 1.030 253 E CA 0.822 57.206 56.400 -0.026 0.000 0.934 253 E CB 0.343 30.026 29.700 -0.030 0.000 0.943 253 E HN 0.582 nan 8.360 nan 0.000 0.444 254 K N 3.222 123.616 120.400 -0.010 0.000 2.264 254 K HA 0.552 4.872 4.320 -0.000 0.000 0.277 254 K C -0.441 176.158 176.600 -0.001 0.000 1.067 254 K CA -0.171 56.116 56.287 0.001 0.000 0.900 254 K CB 0.476 32.977 32.500 0.001 0.000 1.124 254 K HN 0.608 nan 8.250 nan 0.000 0.469 255 I N -0.114 120.457 120.570 0.003 0.000 1.843 255 I HA 0.407 4.577 4.170 -0.000 0.000 0.313 255 I C 0.594 176.727 176.117 0.026 0.000 2.890 255 I CA -0.049 61.259 61.300 0.013 0.000 1.012 255 I CB 0.877 38.890 38.000 0.021 0.000 2.209 255 I HN 0.627 nan 8.210 nan 0.000 0.688 256 G N -0.131 108.700 108.800 0.051 0.000 2.487 256 G HA2 0.491 4.451 3.960 -0.000 0.000 0.212 256 G HA3 0.491 4.451 3.960 -0.000 0.000 0.212 256 G C -0.761 174.134 174.900 -0.008 0.000 1.988 256 G CA 0.470 45.602 45.100 0.053 0.000 0.724 256 G HN 0.555 nan 8.290 nan 0.000 0.755 257 T N 1.045 115.598 114.554 -0.002 0.000 2.949 257 T HA 0.490 4.840 4.350 -0.000 0.000 0.300 257 T C -1.432 173.272 174.700 0.006 0.000 0.988 257 T CA -0.322 61.761 62.100 -0.029 0.000 0.993 257 T CB 2.160 70.977 68.868 -0.085 0.000 0.984 257 T HN 0.309 nan 8.240 nan 0.000 0.442 258 L N 4.434 125.668 121.223 0.018 0.000 2.325 258 L HA 0.769 5.109 4.340 -0.000 0.000 0.279 258 L C -0.921 175.954 176.870 0.008 0.000 1.054 258 L CA -0.463 54.399 54.840 0.036 0.000 0.804 258 L CB 1.205 43.308 42.059 0.072 0.000 1.200 258 L HN 0.482 nan 8.230 nan 0.000 0.436 259 V N 4.418 124.324 119.914 -0.014 0.000 2.380 259 V HA 0.590 4.710 4.120 -0.000 0.000 0.286 259 V C -0.262 175.791 176.094 -0.069 0.000 1.015 259 V CA -0.366 61.873 62.300 -0.102 0.000 0.834 259 V CB 1.267 32.962 31.823 -0.212 0.000 1.009 259 V HN 0.960 nan 8.190 nan 0.000 0.428 260 T N 1.737 116.336 114.554 0.074 0.000 2.916 260 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 260 T C -0.248 174.639 174.700 0.311 0.000 1.064 260 T CA -0.655 61.587 62.100 0.238 0.000 1.011 260 T CB 2.449 71.405 68.868 0.147 0.000 1.152 260 T HN 0.487 nan 8.240 nan 0.000 0.510 261 T N 0.000 114.708 114.554 0.257 0.000 3.816 261 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 261 T CA 0.000 62.184 62.100 0.140 0.000 1.349 261 T CB 0.000 68.882 68.868 0.023 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658