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 2irw_1_D DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLYSTSYN MDRF 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.656 176.600 0.094 0.000 1.382 26 E CA 0.000 56.447 56.400 0.078 0.000 0.976 26 E CB 0.000 29.731 29.700 0.052 0.000 0.812 27 F N 3.850 123.801 119.950 0.002 0.000 2.529 27 F HA 0.391 4.918 4.527 -0.000 0.000 0.365 27 F C -0.211 175.589 175.800 0.000 0.000 1.102 27 F CA 0.570 58.569 58.000 -0.002 0.000 1.271 27 F CB 0.485 39.480 39.000 -0.009 0.000 1.120 27 F HN 0.379 nan 8.300 nan 0.000 0.579 28 R N 6.325 126.225 120.500 -1.000 0.000 2.574 28 R HA 0.250 4.590 4.340 -0.000 0.000 0.288 28 R C -2.175 173.463 176.300 -1.103 0.000 1.004 28 R CA -1.672 53.964 56.100 -0.773 0.000 0.895 28 R CB 1.685 31.776 30.300 -0.349 0.000 1.191 28 R HN 0.322 nan 8.270 nan 0.000 0.444 29 P HA -0.125 nan 4.420 nan 0.000 0.226 29 P C 0.235 177.434 177.300 -0.170 0.000 1.146 29 P CA 0.993 63.939 63.100 -0.257 0.000 0.773 29 P CB 0.429 32.140 31.700 0.019 0.000 0.772 30 E N -1.051 119.026 120.200 -0.204 0.000 2.150 30 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 30 E C 1.850 178.388 176.600 -0.104 0.000 0.985 30 E CA 0.980 57.309 56.400 -0.117 0.000 0.814 30 E CB -0.869 28.769 29.700 -0.103 0.000 0.752 30 E HN 0.265 nan 8.360 nan 0.000 0.466 31 M N -0.279 119.216 119.600 -0.175 0.000 2.260 31 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 31 M C 0.951 177.252 176.300 0.001 0.000 1.066 31 M CA 0.931 56.174 55.300 -0.096 0.000 1.082 31 M CB 0.034 32.553 32.600 -0.136 0.000 1.388 31 M HN 0.104 nan 8.290 nan 0.000 0.419 32 L N -0.593 120.648 121.223 0.031 0.000 2.585 32 L HA 0.148 4.488 4.340 -0.000 0.000 0.226 32 L C 0.983 177.883 176.870 0.049 0.000 1.113 32 L CA 0.536 55.423 54.840 0.077 0.000 0.876 32 L CB -0.819 41.323 42.059 0.138 0.000 1.072 32 L HN 0.349 nan 8.230 nan 0.000 0.468 33 Q N 0.107 119.919 119.800 0.020 0.000 2.274 33 Q HA 0.269 4.609 4.340 -0.000 0.000 0.280 33 Q C 1.233 177.245 176.000 0.019 0.000 1.047 33 Q CA 0.991 56.797 55.803 0.006 0.000 0.907 33 Q CB 0.504 29.236 28.738 -0.009 0.000 1.171 33 Q HN 0.478 nan 8.270 nan 0.000 0.381 34 G N 3.466 112.273 108.800 0.012 0.000 2.267 34 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 34 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 34 G C -0.178 174.831 174.900 0.182 0.000 0.998 34 G CA 0.131 45.279 45.100 0.081 0.000 0.620 34 G HN 0.550 nan 8.290 nan 0.000 0.529 35 K N 1.215 121.684 120.400 0.115 0.000 2.448 35 K HA 0.270 4.590 4.320 -0.000 0.000 0.278 35 K C 0.426 177.121 176.600 0.157 0.000 1.009 35 K CA 0.231 56.587 56.287 0.115 0.000 0.995 35 K CB 0.691 33.240 32.500 0.082 0.000 0.917 35 K HN 0.408 nan 8.250 nan 0.000 0.481 36 K N 1.852 122.326 120.400 0.124 0.000 2.262 36 K HA 0.278 4.598 4.320 -0.000 0.000 0.282 36 K C -0.492 176.155 176.600 0.078 0.000 1.066 36 K CA -0.425 55.929 56.287 0.111 0.000 0.901 36 K CB 0.937 33.448 32.500 0.018 0.000 1.089 36 K HN 0.185 nan 8.250 nan 0.000 0.476 37 V N 4.604 124.577 119.914 0.099 0.000 2.656 37 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 37 V C -0.278 175.870 176.094 0.089 0.000 1.051 37 V CA -0.948 61.399 62.300 0.080 0.000 0.893 37 V CB 1.862 33.734 31.823 0.083 0.000 0.999 37 V HN 0.631 nan 8.190 nan 0.000 0.426 38 I N 3.579 124.198 120.570 0.082 0.000 2.377 38 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 38 I C -0.803 175.383 176.117 0.115 0.000 0.987 38 I CA -0.722 60.659 61.300 0.135 0.000 1.185 38 I CB 2.024 40.119 38.000 0.159 0.000 1.341 38 I HN 0.331 nan 8.210 nan 0.000 0.455 39 V N 4.267 124.258 119.914 0.128 0.000 2.487 39 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 39 V C 0.154 176.283 176.094 0.057 0.000 1.028 39 V CA -0.667 61.674 62.300 0.069 0.000 0.860 39 V CB 1.762 33.611 31.823 0.043 0.000 0.991 39 V HN 0.834 nan 8.190 nan 0.000 0.427 40 T N 0.176 114.744 114.554 0.024 0.000 2.928 40 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 40 T C 0.933 175.660 174.700 0.045 0.000 1.008 40 T CA 0.166 62.262 62.100 -0.007 0.000 1.057 40 T CB 1.494 70.390 68.868 0.047 0.000 1.018 40 T HN 2.020 nan 8.240 nan 0.000 0.493 41 G N 0.568 109.388 108.800 0.034 0.000 2.323 41 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.292 41 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.292 41 G C 0.580 175.489 174.900 0.016 0.000 1.040 41 G CA 0.027 45.164 45.100 0.062 0.000 0.942 41 G HN 1.562 nan 8.290 nan 0.000 0.506 42 A N -0.184 122.630 122.820 -0.011 0.000 2.460 42 A HA 0.609 4.929 4.320 -0.000 0.000 0.258 42 A C 2.120 179.662 177.584 -0.071 0.000 1.300 42 A CA 1.347 53.357 52.037 -0.044 0.000 0.913 42 A CB -0.163 18.818 19.000 -0.031 0.000 1.031 42 A HN 1.572 nan 8.150 nan 0.000 0.512 43 S N 0.353 116.024 115.700 -0.048 0.000 2.461 43 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 43 S C 0.894 175.453 174.600 -0.068 0.000 1.005 43 S CA 0.731 58.896 58.200 -0.057 0.000 0.942 43 S CB -0.217 62.958 63.200 -0.040 0.000 0.776 43 S HN 0.725 nan 8.310 nan 0.000 0.514 44 K N -1.208 119.154 120.400 -0.063 0.000 2.308 44 K HA 0.620 4.940 4.320 -0.000 0.000 0.268 44 K C 0.829 177.394 176.600 -0.057 0.000 0.992 44 K CA -0.643 55.608 56.287 -0.060 0.000 0.836 44 K CB -0.163 32.317 32.500 -0.033 0.000 1.507 44 K HN 0.280 nan 8.250 nan 0.000 0.394 45 G N 0.936 109.714 108.800 -0.037 0.000 2.602 45 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.306 45 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.306 45 G C 0.876 175.759 174.900 -0.029 0.000 1.301 45 G CA 0.809 45.897 45.100 -0.021 0.000 0.974 45 G HN 0.648 nan 8.290 nan 0.000 0.547 46 I N 1.682 122.246 120.570 -0.010 0.000 2.286 46 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 46 I C 3.104 179.204 176.117 -0.029 0.000 1.115 46 I CA 1.729 63.023 61.300 -0.010 0.000 1.392 46 I CB -0.858 37.142 38.000 -0.000 0.000 1.065 46 I HN 0.653 nan 8.210 nan 0.000 0.418 47 G N 0.967 109.748 108.800 -0.031 0.000 2.514 47 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 47 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 47 G C 1.754 176.591 174.900 -0.104 0.000 1.198 47 G CA 1.139 46.214 45.100 -0.043 0.000 0.780 47 G HN 0.302 nan 8.290 nan 0.000 0.565 48 R N 0.179 120.576 120.500 -0.172 0.000 2.091 48 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 48 R C 2.471 178.448 176.300 -0.538 0.000 1.136 48 R CA 1.676 57.544 56.100 -0.387 0.000 0.959 48 R CB -0.199 29.868 30.300 -0.388 0.000 0.856 48 R HN 0.293 nan 8.270 nan 0.000 0.437 49 E N 0.307 120.353 120.200 -0.258 0.000 2.110 49 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 49 E C 2.011 178.636 176.600 0.041 0.000 0.988 49 E CA 1.371 57.715 56.400 -0.093 0.000 0.804 49 E CB -0.163 29.552 29.700 0.024 0.000 0.745 49 E HN 0.502 nan 8.360 nan 0.000 0.458 50 M N 0.041 119.662 119.600 0.035 0.000 2.175 50 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 50 M C 2.366 178.713 176.300 0.078 0.000 1.063 50 M CA 1.351 56.705 55.300 0.090 0.000 1.119 50 M CB -0.249 32.364 32.600 0.022 0.000 1.377 50 M HN 0.043 nan 8.290 nan 0.000 0.415 51 A N -0.421 122.388 122.820 -0.020 0.000 1.972 51 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 51 A C 1.742 179.403 177.584 0.129 0.000 1.169 51 A CA 1.386 53.430 52.037 0.012 0.000 0.635 51 A CB -0.825 18.133 19.000 -0.070 0.000 0.810 51 A HN 0.439 nan 8.150 nan 0.000 0.446 52 Y N -0.458 119.861 120.300 0.032 0.000 2.263 52 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 52 Y C 2.570 178.447 175.900 -0.039 0.000 1.130 52 Y CA 0.813 58.907 58.100 -0.010 0.000 1.179 52 Y CB -0.994 37.435 38.460 -0.051 0.000 0.998 52 Y HN 0.458 nan 8.280 nan 0.000 0.532 53 H N -0.369 118.812 119.070 0.186 0.000 2.387 53 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 53 H C 2.290 177.675 175.328 0.095 0.000 1.090 53 H CA 1.525 57.638 56.048 0.110 0.000 1.332 53 H CB -0.315 29.481 29.762 0.056 0.000 1.386 53 H HN 0.307 nan 8.280 nan 0.000 0.516 54 L N -0.150 121.198 121.223 0.209 0.000 2.109 54 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 54 L C 2.877 179.811 176.870 0.107 0.000 1.086 54 L CA 0.757 55.683 54.840 0.143 0.000 0.760 54 L CB -0.375 41.755 42.059 0.118 0.000 0.910 54 L HN 0.161 nan 8.230 nan 0.000 0.437 55 A N 0.161 123.049 122.820 0.113 0.000 1.933 55 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 55 A C 2.335 179.939 177.584 0.033 0.000 1.175 55 A CA 1.617 53.695 52.037 0.068 0.000 0.628 55 A CB -0.321 18.736 19.000 0.095 0.000 0.814 55 A HN 0.286 nan 8.150 nan 0.000 0.444 56 K N -1.036 119.396 120.400 0.053 0.000 2.057 56 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 56 K C 1.770 178.397 176.600 0.045 0.000 1.049 56 K CA 1.728 58.037 56.287 0.036 0.000 0.931 56 K CB -0.226 32.312 32.500 0.064 0.000 0.714 56 K HN 0.496 nan 8.250 nan 0.000 0.440 57 M N -0.487 119.159 119.600 0.076 0.000 2.659 57 M HA 0.047 4.527 4.480 -0.000 0.000 0.243 57 M C 0.609 176.924 176.300 0.025 0.000 1.111 57 M CA 0.679 56.019 55.300 0.067 0.000 1.070 57 M CB 0.604 33.272 32.600 0.112 0.000 1.525 57 M HN 0.394 nan 8.290 nan 0.000 0.517 58 G N 1.059 109.860 108.800 0.002 0.000 2.182 58 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.248 58 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.248 58 G C 0.020 174.873 174.900 -0.077 0.000 1.042 58 G CA 0.031 45.105 45.100 -0.044 0.000 0.775 58 G HN 0.682 nan 8.290 nan 0.000 0.501 59 A N 0.050 122.847 122.820 -0.038 0.000 2.271 59 A HA 0.718 5.038 4.320 -0.000 0.000 0.288 59 A C 0.421 177.954 177.584 -0.084 0.000 1.094 59 A CA -0.536 51.486 52.037 -0.024 0.000 0.828 59 A CB 0.454 19.487 19.000 0.055 0.000 1.091 59 A HN 0.468 nan 8.150 nan 0.000 0.493 60 H N -0.075 119.029 119.070 0.056 0.000 2.580 60 H HA 0.452 5.008 4.556 -0.000 0.000 0.322 60 H C -0.714 174.661 175.328 0.079 0.000 1.082 60 H CA 0.214 56.302 56.048 0.068 0.000 1.383 60 H CB 1.094 30.890 29.762 0.057 0.000 1.450 60 H HN 0.330 nan 8.280 nan 0.000 0.505 61 V N 3.776 123.817 119.914 0.212 0.000 2.709 61 V HA 0.261 4.381 4.120 -0.000 0.000 0.308 61 V C -0.210 176.007 176.094 0.206 0.000 1.062 61 V CA -0.855 61.549 62.300 0.174 0.000 0.901 61 V CB 2.342 34.248 31.823 0.138 0.000 1.003 61 V HN 0.434 nan 8.190 nan 0.000 0.425 62 V N 4.580 124.609 119.914 0.190 0.000 2.443 62 V HA 0.526 4.646 4.120 -0.000 0.000 0.293 62 V C -0.200 176.061 176.094 0.280 0.000 1.021 62 V CA -0.597 61.843 62.300 0.234 0.000 0.848 62 V CB 1.916 33.829 31.823 0.150 0.000 0.998 62 V HN 0.794 nan 8.190 nan 0.000 0.424 63 V N 2.022 122.102 119.914 0.277 0.000 2.713 63 V HA 0.945 5.065 4.120 -0.000 0.000 0.307 63 V C -0.139 176.087 176.094 0.220 0.000 1.052 63 V CA -0.258 62.169 62.300 0.213 0.000 0.967 63 V CB 1.784 33.690 31.823 0.138 0.000 1.019 63 V HN 0.829 nan 8.190 nan 0.000 0.459 64 T N 1.774 116.364 114.554 0.060 0.000 2.916 64 T HA 0.871 5.221 4.350 -0.000 0.000 0.305 64 T C -0.604 174.056 174.700 -0.067 0.000 1.119 64 T CA 0.418 62.485 62.100 -0.056 0.000 1.008 64 T CB 1.503 70.057 68.868 -0.522 0.000 1.129 64 T HN 2.104 nan 8.240 nan 0.000 0.480 65 A N 3.257 126.058 122.820 -0.031 0.000 2.438 65 A HA 0.623 4.943 4.320 -0.000 0.000 0.301 65 A C 0.498 178.055 177.584 -0.045 0.000 1.101 65 A CA -0.597 51.414 52.037 -0.043 0.000 0.621 65 A CB 0.563 19.550 19.000 -0.022 0.000 1.350 65 A HN 0.784 nan 8.150 nan 0.000 0.496 66 R N 0.191 120.657 120.500 -0.055 0.000 2.073 66 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 66 R C 0.978 177.253 176.300 -0.042 0.000 1.120 66 R CA 1.341 57.397 56.100 -0.073 0.000 0.967 66 R CB -0.157 30.104 30.300 -0.064 0.000 0.862 66 R HN 0.574 nan 8.270 nan 0.000 0.436 67 S N 1.242 116.923 115.700 -0.031 0.000 2.429 67 S HA 0.013 4.483 4.470 -0.000 0.000 0.292 67 S C 0.959 175.533 174.600 -0.043 0.000 1.183 67 S CA -0.148 58.032 58.200 -0.033 0.000 1.088 67 S CB 0.645 63.823 63.200 -0.037 0.000 1.018 67 S HN 0.179 nan 8.310 nan 0.000 0.511 68 K N 3.675 124.061 120.400 -0.024 0.000 2.097 68 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 68 K C 1.424 177.924 176.600 -0.166 0.000 1.050 68 K CA 1.672 57.944 56.287 -0.026 0.000 0.938 68 K CB 0.034 32.578 32.500 0.073 0.000 0.718 68 K HN 0.600 nan 8.250 nan 0.000 0.442 69 E N -0.472 119.668 120.200 -0.100 0.000 2.046 69 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 69 E C 1.921 178.446 176.600 -0.124 0.000 0.982 69 E CA 1.881 58.222 56.400 -0.098 0.000 0.800 69 E CB -0.309 29.360 29.700 -0.051 0.000 0.756 69 E HN 0.493 nan 8.360 nan 0.000 0.449 70 T N -1.290 113.200 114.554 -0.107 0.000 3.067 70 T HA 0.090 4.440 4.350 -0.000 0.000 0.261 70 T C 1.847 176.473 174.700 -0.124 0.000 1.110 70 T CA 0.240 62.285 62.100 -0.092 0.000 1.113 70 T CB -0.154 68.678 68.868 -0.060 0.000 0.917 70 T HN 0.002 nan 8.240 nan 0.000 0.499 71 L N 0.333 121.434 121.223 -0.204 0.000 2.109 71 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 71 L C 3.123 179.766 176.870 -0.380 0.000 1.086 71 L CA 1.209 55.891 54.840 -0.264 0.000 0.760 71 L CB -0.480 41.404 42.059 -0.292 0.000 0.910 71 L HN 0.281 nan 8.230 nan 0.000 0.437 72 Q N -0.073 119.403 119.800 -0.539 0.000 2.135 72 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 72 Q C 2.149 178.081 176.000 -0.112 0.000 0.981 72 Q CA 1.591 57.180 55.803 -0.356 0.000 0.856 72 Q CB 0.007 28.588 28.738 -0.262 0.000 0.902 72 Q HN 0.425 nan 8.270 nan 0.000 0.425 73 K N -0.311 120.040 120.400 -0.081 0.000 2.103 73 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 73 K C 2.041 178.692 176.600 0.086 0.000 1.052 73 K CA 1.066 57.355 56.287 0.003 0.000 0.945 73 K CB 0.069 32.564 32.500 -0.008 0.000 0.722 73 K HN 0.024 nan 8.250 nan 0.000 0.443 74 V N 0.978 120.936 119.914 0.073 0.000 2.295 74 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 74 V C 2.248 178.470 176.094 0.214 0.000 1.049 74 V CA 1.461 63.866 62.300 0.176 0.000 1.024 74 V CB -0.315 31.524 31.823 0.027 0.000 0.648 74 V HN 0.069 nan 8.190 nan 0.000 0.447 75 V N -0.052 119.930 119.914 0.114 0.000 2.287 75 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 75 V C 2.586 178.738 176.094 0.097 0.000 1.053 75 V CA 2.389 64.760 62.300 0.118 0.000 1.027 75 V CB -0.723 31.181 31.823 0.136 0.000 0.646 75 V HN 0.556 nan 8.190 nan 0.000 0.447 76 S N -1.030 114.721 115.700 0.084 0.000 2.353 76 S HA -0.289 4.181 4.470 -0.000 0.000 0.222 76 S C 1.984 176.624 174.600 0.065 0.000 1.035 76 S CA 2.051 60.287 58.200 0.061 0.000 1.025 76 S CB -0.494 62.739 63.200 0.055 0.000 0.902 76 S HN 0.768 nan 8.310 nan 0.000 0.440 77 H N 0.143 119.221 119.070 0.013 0.000 2.421 77 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 77 H C 2.183 177.470 175.328 -0.068 0.000 1.087 77 H CA 1.375 57.381 56.048 -0.071 0.000 1.330 77 H CB -0.502 29.165 29.762 -0.159 0.000 1.388 77 H HN 0.365 nan 8.280 nan 0.000 0.526 78 C N -0.264 119.107 119.300 0.118 0.000 2.432 78 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 78 C C 2.855 177.831 174.990 -0.024 0.000 1.249 78 C CA 0.927 60.000 59.018 0.092 0.000 1.725 78 C CB -1.095 26.746 27.740 0.169 0.000 2.028 78 C HN 0.546 nan 8.230 nan 0.000 0.477 79 L N 0.456 121.663 121.223 -0.026 0.000 2.012 79 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 79 L C 2.588 179.402 176.870 -0.093 0.000 1.073 79 L CA 1.776 56.585 54.840 -0.052 0.000 0.748 79 L CB -0.857 41.178 42.059 -0.039 0.000 0.891 79 L HN 0.404 nan 8.230 nan 0.000 0.431 80 E N 0.243 120.360 120.200 -0.138 0.000 2.070 80 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 80 E C 2.223 178.689 176.600 -0.224 0.000 1.004 80 E CA 1.283 57.569 56.400 -0.190 0.000 0.805 80 E CB -0.232 29.308 29.700 -0.266 0.000 0.744 80 E HN 0.393 nan 8.360 nan 0.000 0.451 81 L N -0.766 120.279 121.223 -0.296 0.000 2.450 81 L HA -0.051 4.289 4.340 -0.000 0.000 0.224 81 L C 1.203 178.001 176.870 -0.121 0.000 1.149 81 L CA 0.713 55.412 54.840 -0.235 0.000 0.816 81 L CB -0.124 41.786 42.059 -0.248 0.000 0.932 81 L HN 0.401 nan 8.230 nan 0.000 0.449 82 G N -0.624 108.116 108.800 -0.099 0.000 2.173 82 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.174 82 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.174 82 G C 0.243 175.107 174.900 -0.059 0.000 1.025 82 G CA -0.288 44.771 45.100 -0.069 0.000 0.706 82 G HN 0.462 nan 8.290 nan 0.000 0.499 83 A N -0.127 122.660 122.820 -0.054 0.000 2.466 83 A HA 0.774 5.094 4.320 -0.000 0.000 0.238 83 A C 1.846 179.367 177.584 -0.106 0.000 1.074 83 A CA 0.991 52.993 52.037 -0.058 0.000 0.774 83 A CB 0.309 19.296 19.000 -0.021 0.000 1.015 83 A HN 1.863 nan 8.150 nan 0.000 0.498 84 A N 1.286 123.979 122.820 -0.212 0.000 1.902 84 A HA 0.293 4.613 4.320 -0.000 0.000 0.217 84 A C 1.284 178.746 177.584 -0.203 0.000 1.181 84 A CA 1.968 53.788 52.037 -0.361 0.000 0.623 84 A CB -0.614 17.829 19.000 -0.928 0.000 0.818 84 A HN 2.182 nan 8.150 nan 0.000 0.443 85 S N -3.682 111.963 115.700 -0.092 0.000 2.588 85 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 85 S C -0.896 173.750 174.600 0.076 0.000 1.157 85 S CA -0.085 58.176 58.200 0.101 0.000 0.824 85 S CB 1.185 64.619 63.200 0.390 0.000 1.126 85 S HN 1.743 nan 8.310 nan 0.000 0.464 86 A N 1.593 124.379 122.820 -0.057 0.000 2.488 86 A HA 0.793 5.113 4.320 -0.000 0.000 0.295 86 A C -1.224 176.210 177.584 -0.251 0.000 1.045 86 A CA -0.631 51.391 52.037 -0.024 0.000 0.703 86 A CB 0.988 20.000 19.000 0.019 0.000 1.271 86 A HN 0.892 nan 8.150 nan 0.000 0.400 87 H N 0.459 119.621 119.070 0.153 0.000 2.980 87 H HA 0.581 5.137 4.556 -0.000 0.000 0.367 87 H C -1.479 173.991 175.328 0.237 0.000 1.206 87 H CA -0.221 55.922 56.048 0.159 0.000 1.126 87 H CB 2.239 32.040 29.762 0.065 0.000 1.838 87 H HN 0.839 nan 8.280 nan 0.000 0.552 88 Y N -0.492 119.950 120.300 0.236 0.000 2.570 88 Y HA 0.755 5.305 4.550 -0.000 0.000 0.345 88 Y C -1.356 174.682 175.900 0.229 0.000 1.014 88 Y CA -1.110 57.113 58.100 0.205 0.000 1.063 88 Y CB 1.473 40.012 38.460 0.133 0.000 1.272 88 Y HN 0.399 nan 8.280 nan 0.000 0.477 89 I N 2.821 123.548 120.570 0.261 0.000 2.512 89 I HA 0.624 4.794 4.170 -0.000 0.000 0.287 89 I C -0.725 175.592 176.117 0.335 0.000 1.069 89 I CA -1.158 60.277 61.300 0.225 0.000 1.056 89 I CB 2.061 40.323 38.000 0.435 0.000 1.229 89 I HN 0.933 nan 8.210 nan 0.000 0.429 90 A N 4.590 127.564 122.820 0.258 0.000 2.309 90 A HA 0.945 5.265 4.320 -0.000 0.000 0.298 90 A C 0.190 177.665 177.584 -0.182 0.000 1.165 90 A CA -0.005 52.109 52.037 0.128 0.000 0.821 90 A CB 0.760 19.854 19.000 0.158 0.000 1.102 90 A HN 0.969 nan 8.150 nan 0.000 0.500 91 G N -0.459 108.081 108.800 -0.434 0.000 2.316 91 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 91 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 91 G C -0.818 173.645 174.900 -0.729 0.000 1.399 91 G CA 0.117 44.560 45.100 -1.095 0.000 0.833 91 G HN 1.040 nan 8.290 nan 0.000 0.565 92 T N 0.804 114.994 114.554 -0.607 0.000 2.767 92 T HA 0.445 4.795 4.350 -0.000 0.000 0.284 92 T C 1.409 176.099 174.700 -0.018 0.000 0.973 92 T CA -0.604 61.371 62.100 -0.208 0.000 0.996 92 T CB 0.645 69.438 68.868 -0.125 0.000 0.927 92 T HN 0.358 nan 8.240 nan 0.000 0.456 93 M N 3.497 123.110 119.600 0.022 0.000 2.682 93 M HA 0.099 4.579 4.480 -0.000 0.000 0.235 93 M C 1.545 177.909 176.300 0.106 0.000 1.114 93 M CA 0.630 55.973 55.300 0.072 0.000 1.053 93 M CB -0.792 31.730 32.600 -0.130 0.000 1.599 93 M HN 0.755 nan 8.290 nan 0.000 0.520 94 E N 0.343 120.588 120.200 0.074 0.000 2.072 94 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 94 E C 0.484 177.127 176.600 0.070 0.000 0.985 94 E CA 0.571 57.010 56.400 0.064 0.000 0.801 94 E CB 0.108 29.834 29.700 0.043 0.000 0.750 94 E HN 0.331 nan 8.360 nan 0.000 0.452 95 D N 0.237 120.688 120.400 0.085 0.000 2.336 95 D HA -0.013 4.627 4.640 -0.000 0.000 0.249 95 D C 0.831 177.215 176.300 0.140 0.000 1.213 95 D CA 0.016 54.078 54.000 0.104 0.000 0.870 95 D CB 0.762 41.626 40.800 0.106 0.000 1.076 95 D HN -0.090 nan 8.370 nan 0.000 0.483 96 M N 2.391 122.046 119.600 0.091 0.000 2.394 96 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 96 M C 1.639 177.979 176.300 0.068 0.000 1.073 96 M CA 0.800 56.141 55.300 0.069 0.000 1.111 96 M CB -0.963 31.658 32.600 0.035 0.000 1.401 96 M HN 0.320 nan 8.290 nan 0.000 0.448 97 T N 0.347 114.953 114.554 0.087 0.000 2.821 97 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 97 T C 1.550 176.317 174.700 0.112 0.000 1.046 97 T CA 0.945 63.093 62.100 0.081 0.000 1.139 97 T CB -0.443 68.475 68.868 0.083 0.000 0.871 97 T HN 0.298 nan 8.240 nan 0.000 0.454 98 F N 2.632 122.598 119.950 0.027 0.000 2.113 98 F HA 0.114 4.641 4.527 -0.000 0.000 0.297 98 F C 2.502 178.344 175.800 0.071 0.000 1.103 98 F CA 0.766 58.789 58.000 0.039 0.000 1.248 98 F CB -0.897 38.109 39.000 0.011 0.000 0.999 98 F HN 0.144 nan 8.300 nan 0.000 0.475 99 A N 0.091 122.842 122.820 -0.115 0.000 1.927 99 A HA -0.330 3.990 4.320 -0.000 0.000 0.220 99 A C 2.288 179.804 177.584 -0.114 0.000 1.185 99 A CA 2.238 54.178 52.037 -0.162 0.000 0.639 99 A CB -1.210 17.788 19.000 -0.003 0.000 0.820 99 A HN 0.630 nan 8.150 nan 0.000 0.451 100 E N -0.936 119.224 120.200 -0.068 0.000 2.072 100 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 100 E C 2.280 178.829 176.600 -0.085 0.000 0.985 100 E CA 1.100 57.470 56.400 -0.050 0.000 0.801 100 E CB -0.202 29.486 29.700 -0.020 0.000 0.750 100 E HN 0.763 nan 8.360 nan 0.000 0.452 101 Q N -0.071 119.671 119.800 -0.097 0.000 2.061 101 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 101 Q C 2.129 178.036 176.000 -0.155 0.000 0.984 101 Q CA 1.795 57.545 55.803 -0.088 0.000 0.846 101 Q CB -0.315 28.422 28.738 -0.000 0.000 0.902 101 Q HN 0.370 nan 8.270 nan 0.000 0.421 102 F N 0.777 120.434 119.950 -0.487 0.000 2.069 102 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 102 F C 1.996 177.641 175.800 -0.258 0.000 1.113 102 F CA 1.599 59.309 58.000 -0.484 0.000 1.214 102 F CB -0.618 37.866 39.000 -0.859 0.000 0.978 102 F HN -0.089 nan 8.300 nan 0.000 0.474 103 V N 0.997 120.646 119.914 -0.442 0.000 2.380 103 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 103 V C 2.793 178.668 176.094 -0.364 0.000 1.063 103 V CA 1.890 63.921 62.300 -0.448 0.000 1.055 103 V CB -1.740 29.985 31.823 -0.163 0.000 0.657 103 V HN 0.573 nan 8.190 nan 0.000 0.455 104 A N -0.945 121.723 122.820 -0.254 0.000 1.858 104 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 104 A C 2.181 179.636 177.584 -0.215 0.000 1.190 104 A CA 2.010 53.935 52.037 -0.187 0.000 0.617 104 A CB -0.545 18.381 19.000 -0.123 0.000 0.827 104 A HN 0.585 nan 8.150 nan 0.000 0.443 105 Q N -0.667 118.991 119.800 -0.236 0.000 2.061 105 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 105 Q C 2.445 178.267 176.000 -0.295 0.000 0.984 105 Q CA 1.595 57.267 55.803 -0.219 0.000 0.846 105 Q CB -0.427 28.217 28.738 -0.157 0.000 0.902 105 Q HN 0.685 nan 8.270 nan 0.000 0.421 106 A N 0.723 123.256 122.820 -0.478 0.000 1.883 106 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 106 A C 2.282 179.681 177.584 -0.309 0.000 1.186 106 A CA 1.820 53.568 52.037 -0.482 0.000 0.624 106 A CB -1.381 17.103 19.000 -0.861 0.000 0.822 106 A HN 0.514 nan 8.150 nan 0.000 0.444 107 G N -0.680 107.950 108.800 -0.284 0.000 2.418 107 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 107 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 107 G C 1.669 176.468 174.900 -0.169 0.000 1.158 107 G CA 1.225 46.209 45.100 -0.193 0.000 0.771 107 G HN 0.572 nan 8.290 nan 0.000 0.545 108 K N -0.552 119.745 120.400 -0.172 0.000 2.097 108 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 108 K C 2.459 178.958 176.600 -0.168 0.000 1.049 108 K CA 0.681 56.879 56.287 -0.148 0.000 0.933 108 K CB -0.195 32.225 32.500 -0.133 0.000 0.717 108 K HN 0.202 nan 8.250 nan 0.000 0.442 109 L N 0.697 121.792 121.223 -0.214 0.000 2.046 109 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 109 L C 2.137 178.869 176.870 -0.230 0.000 1.077 109 L CA 1.720 56.393 54.840 -0.280 0.000 0.747 109 L CB -0.233 41.589 42.059 -0.395 0.000 0.896 109 L HN 0.260 nan 8.230 nan 0.000 0.432 110 M N -1.804 117.683 119.600 -0.188 0.000 2.441 110 M HA 0.247 4.727 4.480 -0.000 0.000 0.244 110 M C 1.038 177.216 176.300 -0.204 0.000 1.122 110 M CA 0.547 55.730 55.300 -0.195 0.000 1.041 110 M CB 0.134 32.651 32.600 -0.139 0.000 1.438 110 M HN 0.317 nan 8.290 nan 0.000 0.484 111 G N 2.023 110.728 108.800 -0.158 0.000 2.338 111 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.296 111 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.296 111 G C 0.253 175.086 174.900 -0.111 0.000 1.040 111 G CA 0.162 45.186 45.100 -0.126 0.000 1.004 111 G HN 0.851 nan 8.290 nan 0.000 0.509 112 G N -1.820 106.916 108.800 -0.106 0.000 2.361 112 G HA2 0.525 4.485 3.960 -0.000 0.000 0.331 112 G HA3 0.525 4.485 3.960 -0.000 0.000 0.331 112 G C -1.421 173.433 174.900 -0.076 0.000 1.324 112 G CA -0.131 44.920 45.100 -0.082 0.000 0.984 112 G HN 1.743 nan 8.290 nan 0.000 0.586 113 L N -0.060 121.133 121.223 -0.050 0.000 2.543 113 L HA 0.687 5.027 4.340 -0.000 0.000 0.265 113 L C -0.215 176.650 176.870 -0.009 0.000 0.945 113 L CA -0.486 54.334 54.840 -0.033 0.000 0.869 113 L CB 1.998 44.030 42.059 -0.045 0.000 1.294 113 L HN 0.633 nan 8.230 nan 0.000 0.405 114 D N 3.723 124.129 120.400 0.010 0.000 2.394 114 D HA 0.193 4.833 4.640 -0.000 0.000 0.226 114 D C 0.026 176.343 176.300 0.028 0.000 0.990 114 D CA 0.710 54.723 54.000 0.022 0.000 0.902 114 D CB 0.819 41.641 40.800 0.036 0.000 1.038 114 D HN 0.447 nan 8.370 nan 0.000 0.499 115 M N 1.054 120.672 119.600 0.031 0.000 2.378 115 M HA 0.356 4.836 4.480 -0.000 0.000 0.289 115 M C -2.229 174.086 176.300 0.025 0.000 1.136 115 M CA -0.829 54.489 55.300 0.030 0.000 0.917 115 M CB 2.835 35.456 32.600 0.036 0.000 1.669 115 M HN -0.159 nan 8.290 nan 0.000 0.461 116 L N 6.675 127.908 121.223 0.016 0.000 2.345 116 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 116 L C -1.783 175.070 176.870 -0.029 0.000 0.999 116 L CA -0.094 54.752 54.840 0.010 0.000 0.849 116 L CB 1.207 43.277 42.059 0.019 0.000 1.220 116 L HN 0.686 nan 8.230 nan 0.000 0.422 117 I N 6.432 126.986 120.570 -0.027 0.000 2.306 117 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 117 I C -0.628 175.416 176.117 -0.121 0.000 1.036 117 I CA -0.437 60.822 61.300 -0.069 0.000 1.221 117 I CB 0.905 38.883 38.000 -0.036 0.000 1.385 117 I HN 0.459 nan 8.210 nan 0.000 0.472 118 L N 6.709 127.782 121.223 -0.251 0.000 2.259 118 L HA 0.352 4.692 4.340 -0.000 0.000 0.288 118 L C 1.022 177.659 176.870 -0.389 0.000 1.051 118 L CA 0.029 54.559 54.840 -0.517 0.000 0.824 118 L CB 0.360 41.787 42.059 -1.054 0.000 1.206 118 L HN 0.675 nan 8.230 nan 0.000 0.429 119 N N 1.259 119.855 118.700 -0.174 0.000 2.266 119 N HA -0.034 4.706 4.740 -0.000 0.000 0.217 119 N C 0.407 175.972 175.510 0.093 0.000 1.211 119 N CA -0.290 52.760 53.050 -0.001 0.000 0.881 119 N CB 0.579 39.070 38.487 0.007 0.000 1.153 119 N HN 0.790 nan 8.380 nan 0.000 0.489 120 H N 1.116 120.249 119.070 0.105 0.000 2.771 120 H HA 0.436 4.992 4.556 -0.000 0.000 0.364 120 H C 0.298 175.765 175.328 0.231 0.000 1.133 120 H CA -0.134 55.999 56.048 0.143 0.000 1.423 120 H CB 0.525 30.343 29.762 0.093 0.000 1.425 120 H HN 0.145 nan 8.280 nan 0.000 0.606 121 I N -1.702 118.987 120.570 0.199 0.000 2.994 121 I HA 0.412 4.582 4.170 -0.000 0.000 0.306 121 I C -0.174 176.048 176.117 0.174 0.000 1.195 121 I CA -1.348 60.041 61.300 0.148 0.000 1.001 121 I CB 2.273 40.367 38.000 0.158 0.000 1.244 121 I HN 0.713 nan 8.210 nan 0.000 0.437 122 T N 1.758 116.400 114.554 0.147 0.000 2.898 122 T HA 0.187 4.537 4.350 -0.000 0.000 0.301 122 T C 0.247 175.032 174.700 0.140 0.000 1.049 122 T CA -0.253 61.927 62.100 0.134 0.000 1.095 122 T CB -0.024 68.906 68.868 0.104 0.000 0.976 122 T HN 0.649 nan 8.240 nan 0.000 0.539 123 N N 3.079 121.852 118.700 0.122 0.000 2.359 123 N HA 0.089 4.829 4.740 -0.000 0.000 0.261 123 N C -0.125 175.472 175.510 0.144 0.000 1.267 123 N CA 0.459 53.569 53.050 0.100 0.000 0.864 123 N CB 0.560 39.090 38.487 0.071 0.000 1.063 123 N HN 0.664 nan 8.380 nan 0.000 0.474 124 T N -0.740 113.869 114.554 0.091 0.000 2.916 124 T HA 0.584 4.934 4.350 -0.000 0.000 0.305 124 T C -0.503 174.177 174.700 -0.033 0.000 1.119 124 T CA -0.705 61.447 62.100 0.086 0.000 1.008 124 T CB 0.873 69.835 68.868 0.157 0.000 1.129 124 T HN 0.479 nan 8.240 nan 0.000 0.480 125 S N 3.486 119.148 115.700 -0.063 0.000 2.745 125 S HA 0.764 5.234 4.470 -0.000 0.000 0.306 125 S C -0.741 173.815 174.600 -0.073 0.000 1.137 125 S CA -1.079 57.075 58.200 -0.077 0.000 0.900 125 S CB 0.858 64.019 63.200 -0.065 0.000 1.176 125 S HN 0.760 nan 8.310 nan 0.000 0.520 126 L N 2.094 123.278 121.223 -0.066 0.000 2.260 126 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 126 L C -0.109 176.749 176.870 -0.020 0.000 1.057 126 L CA -0.342 54.473 54.840 -0.043 0.000 0.811 126 L CB -0.060 41.971 42.059 -0.046 0.000 1.184 126 L HN 0.637 nan 8.230 nan 0.000 0.429 127 N N 3.260 121.958 118.700 -0.002 0.000 2.484 127 N HA 0.462 5.202 4.740 -0.000 0.000 0.269 127 N C -0.915 174.611 175.510 0.027 0.000 1.237 127 N CA -0.694 52.359 53.050 0.005 0.000 0.838 127 N CB 2.720 41.190 38.487 -0.029 0.000 1.593 127 N HN 0.348 nan 8.380 nan 0.000 0.485 128 L N 1.008 122.255 121.223 0.039 0.000 2.467 128 L HA 0.236 4.576 4.340 -0.000 0.000 0.270 128 L C 0.328 177.208 176.870 0.017 0.000 1.205 128 L CA -0.195 54.683 54.840 0.064 0.000 0.828 128 L CB 0.144 42.248 42.059 0.075 0.000 1.101 128 L HN 0.482 nan 8.230 nan 0.000 0.479 129 F N 2.016 121.920 119.950 -0.077 0.000 2.438 129 F HA 0.172 4.699 4.527 -0.000 0.000 0.360 129 F C 0.960 176.702 175.800 -0.097 0.000 1.118 129 F CA -0.375 57.543 58.000 -0.138 0.000 1.164 129 F CB 0.211 39.178 39.000 -0.054 0.000 1.131 129 F HN 0.508 nan 8.300 nan 0.000 0.527 130 H N 2.234 120.998 119.070 -0.510 0.000 2.279 130 H HA 0.210 4.766 4.556 -0.000 0.000 0.327 130 H C 0.356 175.260 175.328 -0.706 0.000 1.122 130 H CA 0.785 56.569 56.048 -0.440 0.000 1.618 130 H CB -0.161 29.467 29.762 -0.223 0.000 1.495 130 H HN 0.412 nan 8.280 nan 0.000 0.592 131 D N -1.274 118.881 120.400 -0.408 0.000 2.740 131 D HA 0.043 4.683 4.640 -0.000 0.000 0.305 131 D C -0.524 175.663 176.300 -0.188 0.000 1.583 131 D CA -0.385 53.411 54.000 -0.339 0.000 0.790 131 D CB -0.637 40.112 40.800 -0.085 0.000 1.187 131 D HN 0.260 nan 8.370 nan 0.000 0.447 132 D N 1.148 121.368 120.400 -0.300 0.000 2.608 132 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 132 D C 1.321 177.780 176.300 0.265 0.000 1.123 132 D CA -0.171 53.855 54.000 0.044 0.000 1.030 132 D CB -0.053 40.764 40.800 0.028 0.000 1.093 132 D HN 0.280 nan 8.370 nan 0.000 0.497 133 I N 0.667 121.379 120.570 0.236 0.000 2.315 133 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 133 I C 2.163 178.407 176.117 0.211 0.000 1.117 133 I CA 0.722 62.172 61.300 0.249 0.000 1.404 133 I CB -0.300 37.808 38.000 0.181 0.000 1.071 133 I HN 0.371 nan 8.210 nan 0.000 0.419 134 H N 0.226 119.374 119.070 0.131 0.000 2.357 134 H HA -0.317 4.239 4.556 -0.000 0.000 0.296 134 H C 2.296 177.715 175.328 0.152 0.000 1.108 134 H CA 2.422 58.541 56.048 0.117 0.000 1.273 134 H CB -0.149 29.674 29.762 0.101 0.000 1.367 134 H HN 0.421 nan 8.280 nan 0.000 0.498 135 H N -0.683 118.428 119.070 0.068 0.000 2.363 135 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 135 H C 2.299 177.633 175.328 0.010 0.000 1.074 135 H CA 1.683 57.745 56.048 0.023 0.000 1.354 135 H CB -0.356 29.472 29.762 0.110 0.000 1.397 135 H HN 0.242 nan 8.280 nan 0.000 0.516 136 V N 0.846 120.772 119.914 0.020 0.000 2.332 136 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 136 V C 2.691 178.714 176.094 -0.118 0.000 1.055 136 V CA 2.201 64.451 62.300 -0.083 0.000 1.038 136 V CB -0.540 31.275 31.823 -0.013 0.000 0.651 136 V HN 0.389 nan 8.190 nan 0.000 0.450 137 R N 0.077 120.529 120.500 -0.080 0.000 2.066 137 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 137 R C 2.506 178.735 176.300 -0.117 0.000 1.131 137 R CA 1.883 57.935 56.100 -0.081 0.000 0.955 137 R CB -0.228 30.039 30.300 -0.054 0.000 0.851 137 R HN 0.456 nan 8.270 nan 0.000 0.432 138 K N -0.134 120.150 120.400 -0.192 0.000 2.057 138 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 138 K C 2.006 178.527 176.600 -0.131 0.000 1.049 138 K CA 1.706 57.892 56.287 -0.170 0.000 0.931 138 K CB 0.019 32.383 32.500 -0.225 0.000 0.714 138 K HN 0.068 nan 8.250 nan 0.000 0.440 139 S N 0.786 116.353 115.700 -0.222 0.000 2.359 139 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 139 S C 1.880 176.412 174.600 -0.114 0.000 1.035 139 S CA 1.440 59.519 58.200 -0.202 0.000 1.018 139 S CB -0.150 62.859 63.200 -0.318 0.000 0.876 139 S HN 0.276 nan 8.310 nan 0.000 0.448 140 M N 1.367 120.909 119.600 -0.096 0.000 2.086 140 M HA -0.031 4.449 4.480 -0.000 0.000 0.261 140 M C 2.128 178.458 176.300 0.050 0.000 1.067 140 M CA 1.334 56.626 55.300 -0.014 0.000 1.116 140 M CB -1.509 31.079 32.600 -0.020 0.000 1.348 140 M HN 0.231 nan 8.290 nan 0.000 0.407 141 E N 0.005 120.209 120.200 0.007 0.000 2.038 141 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 141 E C 2.274 178.893 176.600 0.031 0.000 1.000 141 E CA 1.452 57.861 56.400 0.015 0.000 0.803 141 E CB -0.452 29.249 29.700 0.002 0.000 0.750 141 E HN 0.352 nan 8.360 nan 0.000 0.448 142 V N 2.114 122.049 119.914 0.034 0.000 2.331 142 V HA -0.150 3.970 4.120 -0.000 0.000 0.242 142 V C 1.780 177.900 176.094 0.044 0.000 1.034 142 V CA 1.508 63.872 62.300 0.106 0.000 1.027 142 V CB -0.544 31.352 31.823 0.122 0.000 0.667 142 V HN 0.135 nan 8.190 nan 0.000 0.457 143 N N -0.501 118.141 118.700 -0.097 0.000 2.381 143 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 143 N C 1.325 176.452 175.510 -0.638 0.000 1.025 143 N CA 1.382 54.219 53.050 -0.355 0.000 0.888 143 N CB -0.121 38.212 38.487 -0.256 0.000 0.965 143 N HN 0.596 nan 8.380 nan 0.000 0.438 144 F N -0.158 119.531 119.950 -0.436 0.000 2.362 144 F HA 0.286 4.813 4.527 -0.000 0.000 0.264 144 F C 1.794 177.498 175.800 -0.160 0.000 0.905 144 F CA -0.337 57.453 58.000 -0.350 0.000 1.142 144 F CB -0.740 38.114 39.000 -0.244 0.000 1.250 144 F HN -0.171 nan 8.300 nan 0.000 0.771 145 L N 1.056 122.040 121.223 -0.398 0.000 2.079 145 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 145 L C 2.509 179.219 176.870 -0.268 0.000 1.081 145 L CA 2.367 56.900 54.840 -0.513 0.000 0.752 145 L CB -0.740 41.208 42.059 -0.185 0.000 0.896 145 L HN 0.461 nan 8.230 nan 0.000 0.433 146 S N -2.366 113.318 115.700 -0.027 0.000 2.428 146 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 146 S C 1.964 176.703 174.600 0.231 0.000 1.014 146 S CA 0.627 58.905 58.200 0.130 0.000 0.957 146 S CB -0.839 62.526 63.200 0.274 0.000 0.784 146 S HN 0.427 nan 8.310 nan 0.000 0.499 147 Y N 2.230 122.517 120.300 -0.022 0.000 2.242 147 Y HA 0.015 4.565 4.550 -0.000 0.000 0.291 147 Y C 2.725 178.680 175.900 0.092 0.000 1.137 147 Y CA -0.008 58.134 58.100 0.070 0.000 1.181 147 Y CB -1.009 37.510 38.460 0.097 0.000 0.989 147 Y HN 0.142 nan 8.280 nan 0.000 0.527 148 V N -1.261 118.631 119.914 -0.036 0.000 2.307 148 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 148 V C 2.361 178.415 176.094 -0.067 0.000 1.045 148 V CA 1.538 63.698 62.300 -0.234 0.000 1.024 148 V CB -1.131 30.228 31.823 -0.773 0.000 0.651 148 V HN 0.179 nan 8.190 nan 0.000 0.449 149 V N 0.011 119.883 119.914 -0.071 0.000 2.282 149 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 149 V C 2.363 178.476 176.094 0.033 0.000 1.057 149 V CA 2.236 64.526 62.300 -0.017 0.000 1.032 149 V CB -0.641 31.175 31.823 -0.011 0.000 0.645 149 V HN 0.444 nan 8.190 nan 0.000 0.447 150 L N -0.602 120.663 121.223 0.069 0.000 2.083 150 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 150 L C 2.617 179.543 176.870 0.095 0.000 1.083 150 L CA 1.886 56.775 54.840 0.081 0.000 0.752 150 L CB -0.920 41.195 42.059 0.093 0.000 0.899 150 L HN 0.346 nan 8.230 nan 0.000 0.433 151 T N -0.603 114.039 114.554 0.148 0.000 2.674 151 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 151 T C 2.012 176.794 174.700 0.137 0.000 1.039 151 T CA 1.543 63.761 62.100 0.196 0.000 1.150 151 T CB -0.247 68.827 68.868 0.344 0.000 0.864 151 T HN 0.043 nan 8.240 nan 0.000 0.427 152 V N 1.794 121.771 119.914 0.105 0.000 2.324 152 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 152 V C 2.826 178.945 176.094 0.042 0.000 1.060 152 V CA 1.913 64.257 62.300 0.073 0.000 1.042 152 V CB -1.170 30.681 31.823 0.047 0.000 0.650 152 V HN 0.557 nan 8.190 nan 0.000 0.450 153 A N -0.545 122.292 122.820 0.028 0.000 1.968 153 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 153 A C 2.320 179.899 177.584 -0.009 0.000 1.169 153 A CA 1.749 53.786 52.037 -0.001 0.000 0.638 153 A CB -0.508 18.483 19.000 -0.015 0.000 0.812 153 A HN 0.571 nan 8.150 nan 0.000 0.446 154 A N -0.893 121.935 122.820 0.013 0.000 1.975 154 A HA 0.193 4.513 4.320 -0.000 0.000 0.215 154 A C 1.962 179.551 177.584 0.009 0.000 1.170 154 A CA 1.135 53.173 52.037 0.002 0.000 0.656 154 A CB -0.472 18.542 19.000 0.022 0.000 0.821 154 A HN 0.460 nan 8.150 nan 0.000 0.449 155 L N 0.602 121.845 121.223 0.032 0.000 2.051 155 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 155 L C -0.740 176.117 176.870 -0.020 0.000 1.076 155 L CA 2.492 57.344 54.840 0.021 0.000 0.758 155 L CB -1.115 40.967 42.059 0.038 0.000 0.890 155 L HN 0.176 nan 8.230 nan 0.000 0.433 156 P HA -0.199 nan 4.420 nan 0.000 0.215 156 P C 2.005 179.284 177.300 -0.036 0.000 1.157 156 P CA 1.812 64.892 63.100 -0.034 0.000 0.874 156 P CB -0.094 31.588 31.700 -0.031 0.000 0.790 157 M N -1.897 117.682 119.600 -0.035 0.000 2.229 157 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 157 M C 2.015 178.299 176.300 -0.027 0.000 1.063 157 M CA 1.536 56.814 55.300 -0.037 0.000 1.114 157 M CB -0.705 31.866 32.600 -0.048 0.000 1.387 157 M HN -0.065 nan 8.290 nan 0.000 0.420 158 L N -0.336 120.877 121.223 -0.018 0.000 2.109 158 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 158 L C 2.383 179.241 176.870 -0.019 0.000 1.086 158 L CA 1.118 55.954 54.840 -0.006 0.000 0.760 158 L CB -0.513 41.558 42.059 0.020 0.000 0.910 158 L HN 0.232 nan 8.230 nan 0.000 0.437 159 K N -0.168 120.207 120.400 -0.041 0.000 2.057 159 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 159 K C 2.176 178.754 176.600 -0.038 0.000 1.049 159 K CA 1.461 57.714 56.287 -0.057 0.000 0.931 159 K CB -0.115 32.339 32.500 -0.076 0.000 0.714 159 K HN 0.136 nan 8.250 nan 0.000 0.440 160 Q N 0.457 120.237 119.800 -0.033 0.000 2.152 160 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 160 Q C 1.624 177.612 176.000 -0.020 0.000 0.985 160 Q CA 2.080 57.867 55.803 -0.028 0.000 0.863 160 Q CB 0.117 28.837 28.738 -0.030 0.000 0.904 160 Q HN 0.333 nan 8.270 nan 0.000 0.422 161 S N -1.628 114.062 115.700 -0.016 0.000 2.559 161 S HA 0.166 4.636 4.470 -0.000 0.000 0.226 161 S C -0.012 174.588 174.600 -0.000 0.000 1.000 161 S CA -0.170 58.026 58.200 -0.007 0.000 0.948 161 S CB 0.247 63.444 63.200 -0.005 0.000 0.870 161 S HN 0.402 nan 8.310 nan 0.000 0.497 162 N N 1.867 120.565 118.700 -0.003 0.000 2.725 162 N HA -0.112 4.628 4.740 -0.000 0.000 0.251 162 N C 0.502 176.023 175.510 0.018 0.000 1.031 162 N CA 0.878 53.931 53.050 0.005 0.000 0.720 162 N CB -1.562 36.930 38.487 0.007 0.000 0.930 162 N HN 0.710 nan 8.380 nan 0.000 0.543 163 G N -0.734 108.078 108.800 0.019 0.000 2.489 163 G HA2 0.493 4.453 3.960 -0.000 0.000 0.271 163 G HA3 0.493 4.453 3.960 -0.000 0.000 0.271 163 G C -0.230 174.697 174.900 0.044 0.000 1.427 163 G CA -0.024 45.094 45.100 0.029 0.000 1.057 163 G HN 0.212 nan 8.290 nan 0.000 0.532 164 S N -1.234 114.493 115.700 0.044 0.000 2.536 164 S HA 0.544 5.014 4.470 -0.000 0.000 0.287 164 S C -0.734 173.891 174.600 0.041 0.000 1.101 164 S CA -0.326 57.902 58.200 0.047 0.000 0.950 164 S CB 1.425 64.645 63.200 0.033 0.000 1.056 164 S HN 0.411 nan 8.310 nan 0.000 0.481 165 I N 2.646 123.244 120.570 0.046 0.000 2.362 165 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 165 I C -0.879 175.204 176.117 -0.057 0.000 0.994 165 I CA -0.746 60.560 61.300 0.010 0.000 1.158 165 I CB 1.691 39.732 38.000 0.069 0.000 1.315 165 I HN 0.223 nan 8.210 nan 0.000 0.451 166 V N 7.437 127.294 119.914 -0.095 0.000 2.334 166 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 166 V C -0.020 175.960 176.094 -0.189 0.000 1.016 166 V CA -0.664 61.563 62.300 -0.122 0.000 0.832 166 V CB 1.559 33.329 31.823 -0.089 0.000 0.999 166 V HN 0.391 nan 8.190 nan 0.000 0.439 167 V N 6.057 125.833 119.914 -0.231 0.000 2.350 167 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 167 V C 0.132 176.157 176.094 -0.115 0.000 1.028 167 V CA -0.552 61.600 62.300 -0.246 0.000 0.860 167 V CB 1.797 33.342 31.823 -0.463 0.000 0.990 167 V HN 0.615 nan 8.190 nan 0.000 0.453 168 V N 5.023 124.915 119.914 -0.036 0.000 2.408 168 V HA 0.379 4.499 4.120 -0.000 0.000 0.267 168 V C 0.534 176.636 176.094 0.014 0.000 1.047 168 V CA 0.531 62.824 62.300 -0.012 0.000 0.937 168 V CB 1.074 32.897 31.823 0.001 0.000 0.999 168 V HN 0.932 nan 8.190 nan 0.000 0.472 169 S N 3.426 119.111 115.700 -0.025 0.000 2.855 169 S HA 0.828 5.298 4.470 -0.000 0.000 0.308 169 S C -0.256 174.338 174.600 -0.009 0.000 1.077 169 S CA -0.164 58.008 58.200 -0.046 0.000 0.896 169 S CB 2.032 65.183 63.200 -0.081 0.000 1.339 169 S HN 0.804 nan 8.310 nan 0.000 0.602 170 S N -0.698 114.991 115.700 -0.018 0.000 2.651 170 S HA 0.499 4.969 4.470 -0.000 0.000 0.279 170 S C 0.548 175.186 174.600 0.063 0.000 1.148 170 S CA -0.673 57.557 58.200 0.050 0.000 0.837 170 S CB 0.718 63.987 63.200 0.115 0.000 1.138 170 S HN 0.610 nan 8.310 nan 0.000 0.478 171 L N 1.844 123.139 121.223 0.120 0.000 2.265 171 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 171 L C 2.530 179.589 176.870 0.314 0.000 1.117 171 L CA 1.451 56.421 54.840 0.217 0.000 0.782 171 L CB -0.569 41.678 42.059 0.313 0.000 0.914 171 L HN 0.819 nan 8.230 nan 0.000 0.441 172 A N -0.227 122.737 122.820 0.240 0.000 2.206 172 A HA 0.072 4.392 4.320 -0.000 0.000 0.211 172 A C 1.993 179.728 177.584 0.252 0.000 1.158 172 A CA 1.031 53.280 52.037 0.355 0.000 0.761 172 A CB -0.508 18.671 19.000 0.298 0.000 0.801 172 A HN 0.401 nan 8.150 nan 0.000 0.473 173 G N -1.603 107.188 108.800 -0.015 0.000 3.371 173 G HA2 0.290 4.250 3.960 -0.000 0.000 0.248 173 G HA3 0.290 4.250 3.960 -0.000 0.000 0.248 173 G C 1.050 175.451 174.900 -0.831 0.000 1.161 173 G CA 0.031 44.922 45.100 -0.348 0.000 0.796 173 G HN 0.244 nan 8.290 nan 0.000 0.539 174 K N -0.635 119.459 120.400 -0.509 0.000 2.665 174 K HA 0.187 4.507 4.320 -0.000 0.000 0.197 174 K C 0.493 177.068 176.600 -0.041 0.000 1.463 174 K CA 0.454 56.505 56.287 -0.394 0.000 1.107 174 K CB 0.941 33.384 32.500 -0.096 0.000 1.584 174 K HN 0.280 nan 8.250 nan 0.000 0.558 175 V N -1.052 118.962 119.914 0.168 0.000 2.960 175 V HA 0.858 4.978 4.120 -0.000 0.000 0.315 175 V C -0.555 175.729 176.094 0.316 0.000 1.087 175 V CA -1.334 61.103 62.300 0.227 0.000 0.982 175 V CB 1.706 33.560 31.823 0.051 0.000 1.039 175 V HN 0.106 nan 8.190 nan 0.000 0.437 176 A N 2.418 125.335 122.820 0.163 0.000 2.362 176 A HA 0.735 5.055 4.320 -0.000 0.000 0.276 176 A C -1.010 176.579 177.584 0.009 0.000 1.153 176 A CA -0.157 51.951 52.037 0.119 0.000 0.813 176 A CB -0.236 18.771 19.000 0.013 0.000 1.081 176 A HN 0.894 nan 8.150 nan 0.000 0.507 177 Y N 2.939 123.300 120.300 0.102 0.000 2.393 177 Y HA 0.477 5.027 4.550 -0.000 0.000 0.341 177 Y C -1.724 174.213 175.900 0.063 0.000 0.988 177 Y CA -1.957 56.193 58.100 0.084 0.000 1.078 177 Y CB 1.694 40.217 38.460 0.104 0.000 1.203 177 Y HN 0.571 nan 8.280 nan 0.000 0.453 178 P HA 0.161 nan 4.420 nan 0.000 0.272 178 P C -0.038 177.344 177.300 0.137 0.000 1.240 178 P CA -0.035 63.142 63.100 0.128 0.000 0.791 178 P CB 0.961 32.716 31.700 0.091 0.000 0.978 179 M N -2.058 117.604 119.600 0.104 0.000 2.961 179 M HA -0.191 4.289 4.480 -0.000 0.000 0.198 179 M C 0.327 176.678 176.300 0.084 0.000 0.610 179 M CA 1.229 56.579 55.300 0.083 0.000 0.755 179 M CB -2.221 30.414 32.600 0.059 0.000 2.707 179 M HN 0.268 nan 8.290 nan 0.000 0.299 180 V N -3.798 116.188 119.914 0.120 0.000 2.925 180 V HA 0.709 4.829 4.120 -0.000 0.000 0.361 180 V C 1.457 177.659 176.094 0.180 0.000 1.361 180 V CA 0.230 62.623 62.300 0.155 0.000 1.184 180 V CB -0.013 31.909 31.823 0.164 0.000 1.245 180 V HN 0.359 nan 8.190 nan 0.000 0.575 181 A N 1.870 124.749 122.820 0.099 0.000 1.859 181 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 181 A C 2.481 180.038 177.584 -0.045 0.000 1.209 181 A CA 3.099 55.128 52.037 -0.012 0.000 0.639 181 A CB -1.023 17.906 19.000 -0.119 0.000 0.835 181 A HN 1.277 nan 8.150 nan 0.000 0.450 182 A N -1.749 121.058 122.820 -0.021 0.000 1.883 182 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 182 A C 2.213 179.778 177.584 -0.031 0.000 1.186 182 A CA 1.987 53.986 52.037 -0.064 0.000 0.624 182 A CB -0.927 18.053 19.000 -0.034 0.000 0.822 182 A HN 0.916 nan 8.150 nan 0.000 0.444 183 Y N 0.471 120.742 120.300 -0.049 0.000 2.163 183 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 183 Y C 2.877 178.773 175.900 -0.007 0.000 1.136 183 Y CA 1.867 59.947 58.100 -0.033 0.000 1.147 183 Y CB -0.594 37.876 38.460 0.017 0.000 0.987 183 Y HN 0.303 nan 8.280 nan 0.000 0.509 184 S N 0.279 116.024 115.700 0.074 0.000 2.359 184 S HA -0.284 4.186 4.470 -0.000 0.000 0.223 184 S C 2.313 176.931 174.600 0.031 0.000 1.039 184 S CA 1.749 59.992 58.200 0.070 0.000 1.042 184 S CB -1.060 62.247 63.200 0.178 0.000 0.915 184 S HN 0.697 nan 8.310 nan 0.000 0.439 185 A N 1.213 123.985 122.820 -0.080 0.000 1.917 185 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 185 A C 2.503 180.001 177.584 -0.143 0.000 1.182 185 A CA 2.709 54.658 52.037 -0.147 0.000 0.633 185 A CB -1.399 17.482 19.000 -0.199 0.000 0.819 185 A HN 0.898 nan 8.150 nan 0.000 0.448 186 S N -0.739 114.847 115.700 -0.190 0.000 2.383 186 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 186 S C 1.818 176.283 174.600 -0.226 0.000 1.026 186 S CA 1.292 59.351 58.200 -0.233 0.000 0.981 186 S CB -0.215 62.856 63.200 -0.215 0.000 0.818 186 S HN 0.489 nan 8.310 nan 0.000 0.472 187 K N 0.291 120.550 120.400 -0.235 0.000 2.228 187 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 187 K C 1.627 178.163 176.600 -0.106 0.000 1.051 187 K CA 0.549 56.704 56.287 -0.220 0.000 0.960 187 K CB -0.507 31.784 32.500 -0.348 0.000 0.743 187 K HN 0.472 nan 8.250 nan 0.000 0.458 188 F N 1.685 121.530 119.950 -0.175 0.000 2.075 188 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 188 F C 2.560 178.272 175.800 -0.146 0.000 1.113 188 F CA 1.373 59.299 58.000 -0.123 0.000 1.218 188 F CB -0.509 38.419 39.000 -0.120 0.000 0.984 188 F HN 0.011 nan 8.300 nan 0.000 0.472 189 A N 0.386 123.162 122.820 -0.075 0.000 1.940 189 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 189 A C 2.222 179.715 177.584 -0.151 0.000 1.190 189 A CA 1.965 53.787 52.037 -0.357 0.000 0.647 189 A CB -1.293 17.145 19.000 -0.936 0.000 0.821 189 A HN 0.442 nan 8.150 nan 0.000 0.457 190 L N -0.894 120.347 121.223 0.031 0.000 2.042 190 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 190 L C 2.508 179.604 176.870 0.377 0.000 1.076 190 L CA 1.835 56.901 54.840 0.376 0.000 0.749 190 L CB -0.632 41.545 42.059 0.195 0.000 0.893 190 L HN 0.466 nan 8.230 nan 0.000 0.432 191 D N 0.029 120.509 120.400 0.134 0.000 2.084 191 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 191 D C 2.091 178.459 176.300 0.112 0.000 0.990 191 D CA 1.556 55.602 54.000 0.077 0.000 0.826 191 D CB -0.210 40.544 40.800 -0.075 0.000 0.971 191 D HN 0.206 nan 8.370 nan 0.000 0.453 192 G N -0.643 108.213 108.800 0.093 0.000 2.446 192 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 192 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 192 G C 1.677 176.637 174.900 0.099 0.000 1.168 192 G CA 0.828 45.973 45.100 0.075 0.000 0.771 192 G HN 0.384 nan 8.290 nan 0.000 0.551 193 F N 0.196 120.170 119.950 0.040 0.000 2.098 193 F HA 0.144 4.671 4.527 -0.000 0.000 0.294 193 F C 2.350 178.064 175.800 -0.144 0.000 1.107 193 F CA 1.302 59.280 58.000 -0.036 0.000 1.234 193 F CB -0.043 38.992 39.000 0.058 0.000 1.002 193 F HN 0.110 nan 8.300 nan 0.000 0.472 194 F N -0.095 119.947 119.950 0.154 0.000 2.259 194 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 194 F C 2.575 178.301 175.800 -0.124 0.000 1.088 194 F CA 1.254 59.251 58.000 -0.005 0.000 1.358 194 F CB -0.840 38.227 39.000 0.112 0.000 1.040 194 F HN -0.138 nan 8.300 nan 0.000 0.505 195 S N -0.852 114.900 115.700 0.087 0.000 2.382 195 S HA -0.205 4.265 4.470 -0.000 0.000 0.228 195 S C 2.256 176.804 174.600 -0.087 0.000 1.027 195 S CA 1.373 59.576 58.200 0.005 0.000 0.991 195 S CB -0.486 62.727 63.200 0.020 0.000 0.823 195 S HN 0.379 nan 8.310 nan 0.000 0.469 196 S N 1.883 117.486 115.700 -0.162 0.000 2.371 196 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 196 S C 1.929 176.323 174.600 -0.344 0.000 1.029 196 S CA 1.160 59.217 58.200 -0.238 0.000 0.978 196 S CB -0.462 62.580 63.200 -0.263 0.000 0.833 196 S HN 0.625 nan 8.310 nan 0.000 0.466 197 I N -0.565 119.688 120.570 -0.529 0.000 2.830 197 I HA 0.118 4.288 4.170 -0.000 0.000 0.263 197 I C 2.366 178.079 176.117 -0.673 0.000 1.230 197 I CA 0.874 61.783 61.300 -0.651 0.000 1.480 197 I CB -0.349 37.123 38.000 -0.880 0.000 1.095 197 I HN 0.150 nan 8.210 nan 0.000 0.455 198 R N 1.933 122.189 120.500 -0.406 0.000 2.081 198 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 198 R C 2.170 178.408 176.300 -0.103 0.000 1.131 198 R CA 1.715 57.677 56.100 -0.230 0.000 0.960 198 R CB -0.091 30.163 30.300 -0.077 0.000 0.856 198 R HN 0.420 nan 8.270 nan 0.000 0.436 199 K N 0.120 120.465 120.400 -0.092 0.000 2.097 199 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 199 K C 2.017 178.614 176.600 -0.005 0.000 1.050 199 K CA 1.524 57.801 56.287 -0.016 0.000 0.938 199 K CB -0.003 32.492 32.500 -0.010 0.000 0.718 199 K HN 0.327 nan 8.250 nan 0.000 0.442 200 E N 0.011 120.167 120.200 -0.074 0.000 2.058 200 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 200 E C 1.879 178.585 176.600 0.177 0.000 0.997 200 E CA 1.245 57.644 56.400 -0.001 0.000 0.801 200 E CB -0.136 29.524 29.700 -0.066 0.000 0.746 200 E HN 0.300 nan 8.360 nan 0.000 0.450 201 Y N 0.832 121.120 120.300 -0.020 0.000 2.274 201 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 201 Y C 2.694 178.605 175.900 0.019 0.000 1.145 201 Y CA 0.651 58.754 58.100 0.004 0.000 1.203 201 Y CB -1.015 37.453 38.460 0.012 0.000 0.984 201 Y HN 0.000 nan 8.280 nan 0.000 0.533 202 S N -0.175 115.638 115.700 0.188 0.000 2.353 202 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 202 S C 2.349 177.013 174.600 0.106 0.000 1.035 202 S CA 1.798 60.073 58.200 0.125 0.000 1.025 202 S CB -0.796 62.467 63.200 0.105 0.000 0.902 202 S HN 0.345 nan 8.310 nan 0.000 0.440 203 V N 0.371 120.349 119.914 0.106 0.000 2.358 203 V HA -0.014 4.106 4.120 -0.000 0.000 0.246 203 V C 1.970 178.116 176.094 0.088 0.000 1.047 203 V CA 2.292 64.650 62.300 0.098 0.000 1.035 203 V CB -1.310 30.578 31.823 0.108 0.000 0.658 203 V HN 0.479 nan 8.190 nan 0.000 0.452 204 S N -0.100 115.657 115.700 0.094 0.000 2.500 204 S HA 0.013 4.483 4.470 -0.000 0.000 0.239 204 S C 1.041 175.664 174.600 0.037 0.000 0.989 204 S CA 0.839 59.080 58.200 0.068 0.000 0.951 204 S CB -0.578 62.661 63.200 0.065 0.000 0.759 204 S HN 0.749 nan 8.310 nan 0.000 0.523 205 R N 0.171 120.701 120.500 0.050 0.000 3.416 205 R HA -0.131 4.209 4.340 -0.000 0.000 0.263 205 R C -1.074 175.222 176.300 -0.008 0.000 1.053 205 R CA 0.103 56.222 56.100 0.031 0.000 0.705 205 R CB -2.246 28.070 30.300 0.027 0.000 1.124 205 R HN 0.197 nan 8.270 nan 0.000 0.444 206 V N 1.308 121.197 119.914 -0.041 0.000 2.432 206 V HA 0.044 4.164 4.120 -0.000 0.000 0.271 206 V C 0.947 176.995 176.094 -0.078 0.000 1.046 206 V CA -0.174 62.033 62.300 -0.155 0.000 0.945 206 V CB 1.406 32.947 31.823 -0.470 0.000 0.992 206 V HN 0.230 nan 8.190 nan 0.000 0.471 207 N N 4.544 123.212 118.700 -0.054 0.000 3.209 207 N HA 0.234 4.974 4.740 -0.000 0.000 0.309 207 N C -0.857 174.663 175.510 0.018 0.000 1.384 207 N CA 0.054 53.106 53.050 0.003 0.000 1.173 207 N CB 0.285 38.774 38.487 0.004 0.000 1.460 207 N HN 0.464 nan 8.380 nan 0.000 0.534 208 V N 1.121 121.064 119.914 0.048 0.000 2.444 208 V HA 0.370 4.490 4.120 -0.000 0.000 0.294 208 V C 0.052 176.257 176.094 0.186 0.000 1.022 208 V CA -0.983 61.377 62.300 0.100 0.000 0.850 208 V CB 1.376 33.251 31.823 0.086 0.000 0.992 208 V HN 0.477 nan 8.190 nan 0.000 0.426 209 S N 5.660 121.434 115.700 0.124 0.000 2.592 209 S HA 0.706 5.175 4.470 -0.000 0.000 0.271 209 S C -0.506 174.157 174.600 0.104 0.000 1.326 209 S CA -0.483 57.781 58.200 0.108 0.000 1.024 209 S CB 1.002 64.242 63.200 0.067 0.000 0.921 209 S HN 0.512 nan 8.310 nan 0.000 0.527 210 I N 2.122 122.739 120.570 0.079 0.000 2.420 210 I HA 0.230 4.400 4.170 -0.000 0.000 0.282 210 I C -0.427 175.689 176.117 -0.002 0.000 1.019 210 I CA -0.353 60.977 61.300 0.050 0.000 1.130 210 I CB 1.814 39.864 38.000 0.083 0.000 1.262 210 I HN 0.639 nan 8.210 nan 0.000 0.454 211 T N 7.041 121.570 114.554 -0.041 0.000 2.738 211 T HA 0.378 4.728 4.350 -0.000 0.000 0.298 211 T C -0.331 174.300 174.700 -0.115 0.000 0.962 211 T CA -0.309 61.746 62.100 -0.073 0.000 0.972 211 T CB 0.892 69.716 68.868 -0.074 0.000 0.928 211 T HN 0.205 nan 8.240 nan 0.000 0.474 212 L N 4.507 125.659 121.223 -0.119 0.000 2.265 212 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 212 L C -0.590 176.169 176.870 -0.186 0.000 1.058 212 L CA -0.395 54.362 54.840 -0.139 0.000 0.809 212 L CB 0.153 42.149 42.059 -0.104 0.000 1.179 212 L HN 0.730 nan 8.230 nan 0.000 0.429 213 C N 5.358 124.565 119.300 -0.156 0.000 2.203 213 C HA 0.414 4.874 4.460 -0.000 0.000 0.325 213 C C 0.251 175.172 174.990 -0.114 0.000 1.156 213 C CA -1.207 57.717 59.018 -0.155 0.000 1.597 213 C CB -0.158 27.518 27.740 -0.107 0.000 2.148 213 C HN 0.527 nan 8.230 nan 0.000 0.472 214 V N 6.036 125.858 119.914 -0.153 0.000 2.427 214 V HA 0.243 4.363 4.120 -0.000 0.000 0.268 214 V C 0.229 176.372 176.094 0.082 0.000 1.046 214 V CA 0.333 62.624 62.300 -0.016 0.000 0.970 214 V CB 0.273 32.143 31.823 0.077 0.000 1.001 214 V HN 0.678 nan 8.190 nan 0.000 0.476 215 L N 4.633 125.910 121.223 0.091 0.000 2.329 215 L HA 0.728 5.068 4.340 -0.000 0.000 0.279 215 L C 0.886 177.826 176.870 0.118 0.000 1.014 215 L CA -0.346 54.574 54.840 0.133 0.000 0.814 215 L CB 1.810 43.940 42.059 0.119 0.000 1.257 215 L HN 0.704 nan 8.230 nan 0.000 0.424 216 G N 1.456 110.324 108.800 0.114 0.000 2.532 216 G HA2 0.414 4.374 3.960 -0.000 0.000 0.291 216 G HA3 0.414 4.374 3.960 -0.000 0.000 0.291 216 G C -0.737 174.193 174.900 0.050 0.000 1.349 216 G CA -0.770 44.372 45.100 0.070 0.000 1.038 216 G HN 0.414 nan 8.290 nan 0.000 0.518 217 L N 0.456 121.690 121.223 0.018 0.000 2.584 217 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 217 L C -0.307 176.585 176.870 0.038 0.000 1.195 217 L CA 0.144 54.988 54.840 0.007 0.000 0.920 217 L CB -0.098 41.957 42.059 -0.008 0.000 1.173 217 L HN 0.112 nan 8.230 nan 0.000 0.489 218 I N 4.263 124.863 120.570 0.050 0.000 2.493 218 I HA 0.208 4.378 4.170 -0.000 0.000 0.298 218 I C 0.305 176.451 176.117 0.049 0.000 0.998 218 I CA -0.729 60.620 61.300 0.081 0.000 1.137 218 I CB 1.490 39.553 38.000 0.104 0.000 1.310 218 I HN 0.616 nan 8.210 nan 0.000 0.445 219 D N 1.968 122.401 120.400 0.055 0.000 2.652 219 D HA -0.028 4.612 4.640 -0.000 0.000 0.247 219 D C 0.623 176.940 176.300 0.027 0.000 1.232 219 D CA -0.331 53.690 54.000 0.035 0.000 0.863 219 D CB -0.665 40.157 40.800 0.038 0.000 1.023 219 D HN 0.561 nan 8.370 nan 0.000 0.474 220 T N -3.877 110.691 114.554 0.023 0.000 2.900 220 T HA 0.046 4.396 4.350 -0.000 0.000 0.307 220 T C 1.113 175.815 174.700 0.002 0.000 1.065 220 T CA -0.624 61.484 62.100 0.013 0.000 1.105 220 T CB 1.851 70.726 68.868 0.011 0.000 0.979 220 T HN 0.204 nan 8.240 nan 0.000 0.544 221 E N 1.057 121.257 120.200 -0.001 0.000 2.058 221 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 221 E C 1.984 178.577 176.600 -0.012 0.000 0.997 221 E CA 1.745 58.142 56.400 -0.006 0.000 0.801 221 E CB -0.431 29.265 29.700 -0.006 0.000 0.746 221 E HN 0.836 nan 8.360 nan 0.000 0.450 222 T N 0.461 115.007 114.554 -0.013 0.000 2.759 222 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 222 T C 1.747 176.427 174.700 -0.033 0.000 1.042 222 T CA 1.272 63.360 62.100 -0.020 0.000 1.140 222 T CB -0.250 68.609 68.868 -0.014 0.000 0.864 222 T HN 0.338 nan 8.240 nan 0.000 0.455 223 A N 1.776 124.577 122.820 -0.031 0.000 1.855 223 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 223 A C 2.325 179.882 177.584 -0.044 0.000 1.191 223 A CA 1.306 53.316 52.037 -0.045 0.000 0.613 223 A CB -0.539 18.442 19.000 -0.031 0.000 0.829 223 A HN 0.298 nan 8.150 nan 0.000 0.442 224 M N 0.059 119.643 119.600 -0.028 0.000 2.108 224 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 224 M C 1.891 178.172 176.300 -0.031 0.000 1.066 224 M CA 1.554 56.839 55.300 -0.025 0.000 1.107 224 M CB -1.222 31.370 32.600 -0.012 0.000 1.356 224 M HN 0.393 nan 8.290 nan 0.000 0.406 225 K N -0.084 120.298 120.400 -0.029 0.000 2.147 225 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 225 K C 2.075 178.650 176.600 -0.041 0.000 1.049 225 K CA 1.342 57.611 56.287 -0.031 0.000 0.936 225 K CB -0.144 32.341 32.500 -0.025 0.000 0.722 225 K HN 0.303 nan 8.250 nan 0.000 0.446 226 A N 1.116 123.905 122.820 -0.052 0.000 1.898 226 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 226 A C 2.287 179.828 177.584 -0.073 0.000 1.183 226 A CA 1.408 53.406 52.037 -0.066 0.000 0.622 226 A CB -0.400 18.549 19.000 -0.085 0.000 0.824 226 A HN 0.177 nan 8.150 nan 0.000 0.444 227 V N -1.344 118.523 119.914 -0.077 0.000 2.878 227 V HA 0.066 4.186 4.120 -0.000 0.000 0.250 227 V C 1.247 177.274 176.094 -0.111 0.000 1.075 227 V CA 0.640 62.885 62.300 -0.092 0.000 1.096 227 V CB -1.412 30.358 31.823 -0.089 0.000 0.724 227 V HN 0.558 nan 8.190 nan 0.000 0.467 228 S N 1.033 116.681 115.700 -0.087 0.000 2.537 228 S HA 0.475 4.945 4.470 -0.000 0.000 0.286 228 S C 1.323 175.867 174.600 -0.094 0.000 1.299 228 S CA 0.506 58.652 58.200 -0.090 0.000 1.067 228 S CB 0.318 63.490 63.200 -0.046 0.000 0.864 228 S HN 2.084 nan 8.310 nan 0.000 0.494 229 G N 2.690 111.417 108.800 -0.123 0.000 2.199 229 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 229 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 229 G C 0.378 175.209 174.900 -0.115 0.000 0.982 229 G CA 0.481 45.532 45.100 -0.083 0.000 0.632 229 G HN 0.755 nan 8.290 nan 0.000 0.529 230 I N -1.060 119.399 120.570 -0.185 0.000 3.650 230 I HA 0.295 4.465 4.170 -0.000 0.000 0.261 230 I C 0.775 176.760 176.117 -0.221 0.000 1.154 230 I CA 0.179 61.394 61.300 -0.141 0.000 1.418 230 I CB 0.578 38.529 38.000 -0.082 0.000 1.539 230 I HN 0.013 nan 8.210 nan 0.000 0.449 231 V N 1.410 121.162 119.914 -0.269 0.000 2.769 231 V HA 0.333 4.453 4.120 -0.000 0.000 0.312 231 V C 0.290 176.129 176.094 -0.426 0.000 1.058 231 V CA -0.610 61.556 62.300 -0.224 0.000 0.952 231 V CB 1.688 33.459 31.823 -0.087 0.000 1.019 231 V HN 0.205 nan 8.190 nan 0.000 0.445 232 H N 2.424 121.504 119.070 0.016 0.000 2.587 232 H HA 0.458 5.014 4.556 -0.000 0.000 0.312 232 H C 0.408 175.741 175.328 0.007 0.000 1.314 232 H CA 0.387 56.440 56.048 0.009 0.000 1.962 232 H CB 0.087 29.852 29.762 0.006 0.000 1.536 232 H HN 0.535 nan 8.280 nan 0.000 0.619 233 M N 0.709 120.392 119.600 0.139 0.000 7.127 233 M HA -0.244 4.236 4.480 -0.000 0.000 0.157 233 M C 0.047 176.373 176.300 0.043 0.000 0.623 233 M CA 0.565 55.906 55.300 0.069 0.000 1.296 233 M CB -0.128 32.505 32.600 0.054 0.000 0.547 233 M HN 0.449 nan 8.290 nan 0.000 0.190 234 Q N 0.843 120.657 119.800 0.022 0.000 2.299 234 Q HA 0.676 5.016 4.340 -0.000 0.000 0.246 234 Q C -0.605 175.399 176.000 0.008 0.000 0.935 234 Q CA 0.082 55.890 55.803 0.009 0.000 0.887 234 Q CB 1.356 30.089 28.738 -0.007 0.000 1.223 234 Q HN 0.636 nan 8.270 nan 0.000 0.439 235 A N 1.994 124.820 122.820 0.010 0.000 2.330 235 A HA 0.718 5.038 4.320 -0.000 0.000 0.313 235 A C -0.793 176.804 177.584 0.023 0.000 1.124 235 A CA -0.419 51.627 52.037 0.015 0.000 0.774 235 A CB 1.272 20.283 19.000 0.019 0.000 1.198 235 A HN 0.815 nan 8.150 nan 0.000 0.465 236 A N 3.930 126.765 122.820 0.025 0.000 2.366 236 A HA 0.672 4.992 4.320 -0.000 0.000 0.249 236 A C -2.329 175.341 177.584 0.143 0.000 1.084 236 A CA -1.290 50.783 52.037 0.060 0.000 0.794 236 A CB -0.317 18.670 19.000 -0.023 0.000 1.034 236 A HN 0.606 nan 8.150 nan 0.000 0.491 237 P HA 0.105 nan 4.420 nan 0.000 0.276 237 P C 0.237 177.623 177.300 0.143 0.000 1.230 237 P CA -0.298 62.885 63.100 0.138 0.000 0.776 237 P CB 0.928 32.702 31.700 0.123 0.000 0.888 238 K N 2.988 123.446 120.400 0.096 0.000 2.074 238 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 238 K C 1.677 178.319 176.600 0.069 0.000 1.048 238 K CA 1.487 57.817 56.287 0.071 0.000 0.926 238 K CB -0.506 32.024 32.500 0.050 0.000 0.713 238 K HN 0.363 nan 8.250 nan 0.000 0.444 239 E N 1.109 121.368 120.200 0.097 0.000 2.031 239 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 239 E C 2.256 178.946 176.600 0.150 0.000 0.994 239 E CA 1.247 57.748 56.400 0.167 0.000 0.800 239 E CB 0.051 29.841 29.700 0.149 0.000 0.752 239 E HN 0.420 nan 8.360 nan 0.000 0.447 240 E N 0.081 120.316 120.200 0.058 0.000 2.047 240 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 240 E C 2.281 178.672 176.600 -0.347 0.000 0.987 240 E CA 1.039 57.405 56.400 -0.056 0.000 0.799 240 E CB -0.233 29.510 29.700 0.072 0.000 0.752 240 E HN 0.368 nan 8.360 nan 0.000 0.449 241 C N 0.690 119.707 119.300 -0.472 0.000 2.393 241 C HA -0.213 4.247 4.460 -0.000 0.000 0.276 241 C C 2.903 177.623 174.990 -0.449 0.000 1.215 241 C CA 1.688 60.204 59.018 -0.836 0.000 1.743 241 C CB -1.188 26.369 27.740 -0.305 0.000 2.044 241 C HN 0.556 nan 8.230 nan 0.000 0.464 242 A N 0.102 122.796 122.820 -0.209 0.000 1.903 242 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 242 A C 2.133 179.557 177.584 -0.266 0.000 1.191 242 A CA 2.217 54.180 52.037 -0.122 0.000 0.638 242 A CB -0.989 18.066 19.000 0.092 0.000 0.823 242 A HN 0.745 nan 8.150 nan 0.000 0.451 243 L N -0.584 120.358 121.223 -0.468 0.000 2.093 243 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 243 L C 2.109 178.691 176.870 -0.481 0.000 1.085 243 L CA 2.183 56.634 54.840 -0.649 0.000 0.755 243 L CB -0.582 41.003 42.059 -0.791 0.000 0.904 243 L HN 0.331 nan 8.230 nan 0.000 0.435 244 E N 0.079 120.014 120.200 -0.441 0.000 2.110 244 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 244 E C 2.295 178.714 176.600 -0.302 0.000 0.988 244 E CA 1.751 57.926 56.400 -0.376 0.000 0.804 244 E CB -0.320 29.110 29.700 -0.450 0.000 0.745 244 E HN 0.610 nan 8.360 nan 0.000 0.458 245 I N 0.718 121.119 120.570 -0.280 0.000 2.179 245 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 245 I C 2.420 178.424 176.117 -0.190 0.000 1.088 245 I CA 0.930 62.111 61.300 -0.198 0.000 1.357 245 I CB -0.277 37.629 38.000 -0.157 0.000 1.051 245 I HN 0.029 nan 8.210 nan 0.000 0.409 246 I N 0.567 121.006 120.570 -0.218 0.000 2.208 246 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 246 I C 2.524 178.478 176.117 -0.273 0.000 1.097 246 I CA 1.490 62.675 61.300 -0.191 0.000 1.363 246 I CB -0.473 37.426 38.000 -0.168 0.000 1.051 246 I HN 0.179 nan 8.210 nan 0.000 0.413 247 K N 0.851 120.954 120.400 -0.494 0.000 2.032 247 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 247 K C 2.206 178.659 176.600 -0.244 0.000 1.048 247 K CA 1.674 57.567 56.287 -0.657 0.000 0.927 247 K CB -0.566 31.513 32.500 -0.702 0.000 0.712 247 K HN 0.465 nan 8.250 nan 0.000 0.441 248 G N 0.420 109.109 108.800 -0.185 0.000 2.418 248 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 248 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 248 G C 1.533 176.400 174.900 -0.056 0.000 1.158 248 G CA 1.030 46.071 45.100 -0.099 0.000 0.771 248 G HN 0.439 nan 8.290 nan 0.000 0.545 249 G N 1.023 109.786 108.800 -0.061 0.000 2.402 249 G HA2 0.082 4.042 3.960 -0.000 0.000 0.216 249 G HA3 0.082 4.042 3.960 -0.000 0.000 0.216 249 G C 2.054 176.967 174.900 0.022 0.000 1.162 249 G CA 1.439 46.525 45.100 -0.024 0.000 0.777 249 G HN 0.621 nan 8.290 nan 0.000 0.539 250 A N 0.423 123.274 122.820 0.052 0.000 1.972 250 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 250 A C 2.135 179.794 177.584 0.124 0.000 1.169 250 A CA 0.884 53.001 52.037 0.132 0.000 0.635 250 A CB -0.273 18.909 19.000 0.304 0.000 0.810 250 A HN 0.344 nan 8.150 nan 0.000 0.446 251 L N -1.397 119.889 121.223 0.105 0.000 2.629 251 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 251 L C 0.392 177.293 176.870 0.052 0.000 1.151 251 L CA -0.057 54.836 54.840 0.088 0.000 0.924 251 L CB -0.313 41.801 42.059 0.091 0.000 1.137 251 L HN 0.418 nan 8.230 nan 0.000 0.457 252 R N 0.050 120.575 120.500 0.042 0.000 3.610 252 R HA -0.210 4.130 4.340 -0.000 0.000 0.274 252 R C 0.056 176.370 176.300 0.023 0.000 1.123 252 R CA 0.449 56.569 56.100 0.033 0.000 0.747 252 R CB -1.823 28.502 30.300 0.041 0.000 1.149 252 R HN 0.547 nan 8.270 nan 0.000 0.471 253 Q N 0.428 120.233 119.800 0.010 0.000 2.392 253 Q HA 0.021 4.361 4.340 -0.000 0.000 0.262 253 Q C 1.024 177.016 176.000 -0.014 0.000 1.003 253 Q CA 0.003 55.806 55.803 0.000 0.000 0.888 253 Q CB 0.645 29.375 28.738 -0.013 0.000 1.260 253 Q HN 0.259 nan 8.270 nan 0.000 0.435 254 E N 1.180 121.375 120.200 -0.009 0.000 2.046 254 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 254 E C -0.218 176.342 176.600 -0.067 0.000 0.982 254 E CA 0.972 57.363 56.400 -0.016 0.000 0.800 254 E CB 0.348 30.053 29.700 0.008 0.000 0.756 254 E HN 0.517 nan 8.360 nan 0.000 0.449 255 E N 0.259 120.395 120.200 -0.106 0.000 2.312 255 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 255 E C -1.200 175.197 176.600 -0.339 0.000 0.894 255 E CA -0.595 55.642 56.400 -0.271 0.000 0.773 255 E CB 3.113 32.599 29.700 -0.357 0.000 1.241 255 E HN -0.173 nan 8.360 nan 0.000 0.432 256 V N 2.369 122.001 119.914 -0.470 0.000 2.577 256 V HA 0.309 4.429 4.120 -0.000 0.000 0.303 256 V C -1.532 174.305 176.094 -0.430 0.000 1.042 256 V CA -0.795 61.309 62.300 -0.325 0.000 0.872 256 V CB 0.964 32.688 31.823 -0.165 0.000 0.998 256 V HN 0.554 nan 8.190 nan 0.000 0.423 257 Y N 4.181 124.516 120.300 0.058 0.000 2.331 257 Y HA 0.631 5.181 4.550 -0.000 0.000 0.338 257 Y C -0.610 175.386 175.900 0.161 0.000 0.992 257 Y CA -0.661 57.488 58.100 0.082 0.000 1.121 257 Y CB 1.620 40.109 38.460 0.050 0.000 1.184 257 Y HN 0.648 nan 8.280 nan 0.000 0.469 258 Y N 2.924 123.305 120.300 0.136 0.000 2.322 258 Y HA 0.440 4.990 4.550 -0.000 0.000 0.324 258 Y C -1.409 174.542 175.900 0.085 0.000 1.027 258 Y CA -0.739 57.411 58.100 0.083 0.000 1.179 258 Y CB 1.210 39.688 38.460 0.030 0.000 1.136 258 Y HN 0.788 nan 8.280 nan 0.000 0.449 259 D N 1.168 121.367 120.400 -0.336 0.000 2.596 259 D HA 0.389 5.029 4.640 -0.000 0.000 0.262 259 D C 0.137 176.235 176.300 -0.336 0.000 1.210 259 D CA -0.329 53.518 54.000 -0.255 0.000 0.873 259 D CB 2.212 42.985 40.800 -0.045 0.000 1.408 259 D HN 0.355 nan 8.370 nan 0.000 0.441 260 S N -0.498 115.087 115.700 -0.193 0.000 2.345 260 S HA -0.040 4.430 4.470 -0.000 0.000 0.220 260 S C 0.962 175.512 174.600 -0.082 0.000 1.031 260 S CA 0.584 58.701 58.200 -0.137 0.000 0.996 260 S CB -0.252 62.905 63.200 -0.072 0.000 0.882 260 S HN 0.419 nan 8.310 nan 0.000 0.445 261 S N 0.922 116.600 115.700 -0.037 0.000 2.474 261 S HA 0.311 4.781 4.470 -0.000 0.000 0.276 261 S C 0.989 175.624 174.600 0.058 0.000 1.227 261 S CA -0.522 57.684 58.200 0.010 0.000 1.050 261 S CB 0.139 63.357 63.200 0.029 0.000 0.939 261 S HN 0.273 nan 8.310 nan 0.000 0.490 262 L N 4.670 125.947 121.223 0.090 0.000 2.083 262 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 262 L C 1.863 178.844 176.870 0.185 0.000 1.083 262 L CA 1.131 56.040 54.840 0.116 0.000 0.752 262 L CB -0.487 41.648 42.059 0.125 0.000 0.899 262 L HN 0.671 nan 8.230 nan 0.000 0.433 263 W N 0.775 122.055 121.300 -0.033 0.000 2.304 263 W HA -0.234 4.426 4.660 -0.000 0.000 0.315 263 W C 2.807 179.303 176.519 -0.039 0.000 1.233 263 W CA 1.995 59.320 57.345 -0.032 0.000 1.261 263 W CB -1.329 28.118 29.460 -0.023 0.000 1.150 263 W HN 0.114 nan 8.180 nan 0.000 0.494 264 T N -0.815 113.859 114.554 0.201 0.000 2.674 264 T HA -0.230 4.120 4.350 -0.000 0.000 0.265 264 T C 1.773 176.484 174.700 0.019 0.000 1.039 264 T CA 2.759 64.918 62.100 0.098 0.000 1.150 264 T CB -1.197 67.726 68.868 0.092 0.000 0.864 264 T HN 0.300 nan 8.240 nan 0.000 0.427 265 T N 1.224 115.785 114.554 0.011 0.000 2.897 265 T HA 0.005 4.355 4.350 -0.000 0.000 0.271 265 T C 1.472 176.083 174.700 -0.148 0.000 1.084 265 T CA 0.827 62.893 62.100 -0.056 0.000 1.123 265 T CB -0.580 68.289 68.868 0.003 0.000 0.865 265 T HN 0.338 nan 8.240 nan 0.000 0.496 266 L N -0.340 120.825 121.223 -0.096 0.000 2.818 266 L HA 0.478 4.818 4.340 -0.000 0.000 0.243 266 L C 1.375 178.157 176.870 -0.147 0.000 1.185 266 L CA 0.054 54.812 54.840 -0.137 0.000 0.988 266 L CB 0.046 42.032 42.059 -0.122 0.000 1.292 266 L HN 0.251 nan 8.230 nan 0.000 0.519 267 L N -1.233 119.916 121.223 -0.123 0.000 2.993 267 L HA 0.144 4.484 4.340 -0.000 0.000 0.264 267 L C 1.734 178.544 176.870 -0.099 0.000 1.154 267 L CA 0.077 54.857 54.840 -0.100 0.000 0.972 267 L CB 1.009 43.038 42.059 -0.051 0.000 1.373 267 L HN 0.120 nan 8.230 nan 0.000 0.564 268 I N 0.224 120.707 120.570 -0.145 0.000 2.716 268 I HA 0.022 4.192 4.170 -0.000 0.000 0.259 268 I C 1.323 177.317 176.117 -0.206 0.000 1.172 268 I CA 0.582 61.800 61.300 -0.136 0.000 1.478 268 I CB 0.045 37.981 38.000 -0.106 0.000 1.104 268 I HN 0.007 nan 8.210 nan 0.000 0.439 269 R N 1.387 121.677 120.500 -0.349 0.000 2.537 269 R HA 0.050 4.390 4.340 -0.000 0.000 0.280 269 R C 0.163 176.400 176.300 -0.104 0.000 1.058 269 R CA 0.244 56.178 56.100 -0.277 0.000 1.057 269 R CB -0.153 29.967 30.300 -0.301 0.000 0.973 269 R HN 0.270 nan 8.270 nan 0.000 0.438 270 N N 3.834 122.516 118.700 -0.030 0.000 2.800 270 N HA 0.166 4.906 4.740 -0.000 0.000 0.240 270 N C -1.801 173.714 175.510 0.009 0.000 1.096 270 N CA -1.717 51.330 53.050 -0.004 0.000 0.877 270 N CB 1.017 39.515 38.487 0.019 0.000 1.138 270 N HN 0.382 nan 8.380 nan 0.000 0.509 271 P HA -0.034 nan 4.420 nan 0.000 0.222 271 P C 1.024 178.334 177.300 0.016 0.000 1.153 271 P CA 0.761 63.861 63.100 0.000 0.000 0.798 271 P CB 0.421 32.110 31.700 -0.019 0.000 0.796 272 S N 0.762 116.472 115.700 0.017 0.000 2.365 272 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 272 S C 2.156 176.789 174.600 0.055 0.000 1.039 272 S CA 1.524 59.743 58.200 0.031 0.000 1.033 272 S CB -0.813 62.403 63.200 0.027 0.000 0.887 272 S HN 0.229 nan 8.310 nan 0.000 0.447 273 R N 1.347 121.881 120.500 0.056 0.000 2.083 273 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 273 R C 1.874 178.227 176.300 0.089 0.000 1.137 273 R CA 1.310 57.454 56.100 0.074 0.000 0.951 273 R CB -0.105 30.234 30.300 0.064 0.000 0.851 273 R HN 0.103 nan 8.270 nan 0.000 0.434 274 K N 0.659 121.103 120.400 0.073 0.000 2.103 274 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 274 K C 2.065 178.731 176.600 0.111 0.000 1.048 274 K CA 1.319 57.654 56.287 0.080 0.000 0.930 274 K CB -0.394 32.133 32.500 0.045 0.000 0.716 274 K HN 0.345 nan 8.250 nan 0.000 0.444 275 I N 0.637 121.263 120.570 0.094 0.000 2.163 275 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 275 I C 2.377 178.592 176.117 0.163 0.000 1.081 275 I CA 0.834 62.207 61.300 0.123 0.000 1.353 275 I CB -0.195 37.847 38.000 0.070 0.000 1.054 275 I HN 0.041 nan 8.210 nan 0.000 0.407 276 L N 0.462 121.764 121.223 0.133 0.000 2.013 276 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 276 L C 2.552 179.562 176.870 0.233 0.000 1.073 276 L CA 1.808 56.743 54.840 0.158 0.000 0.753 276 L CB -0.498 41.681 42.059 0.200 0.000 0.890 276 L HN 0.321 nan 8.230 nan 0.000 0.432 277 E N -0.937 119.402 120.200 0.231 0.000 2.153 277 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 277 E C 1.922 178.662 176.600 0.233 0.000 0.988 277 E CA 1.255 57.801 56.400 0.244 0.000 0.811 277 E CB -0.137 29.675 29.700 0.187 0.000 0.746 277 E HN 0.409 nan 8.360 nan 0.000 0.466 278 F N 1.374 121.364 119.950 0.067 0.000 2.128 278 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 278 F C 1.855 177.644 175.800 -0.018 0.000 1.100 278 F CA 1.072 59.086 58.000 0.024 0.000 1.260 278 F CB -0.088 38.917 39.000 0.009 0.000 1.009 278 F HN -0.104 nan 8.300 nan 0.000 0.476 279 L N -1.002 120.171 121.223 -0.083 0.000 2.042 279 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 279 L C 2.177 178.842 176.870 -0.343 0.000 1.076 279 L CA 1.428 56.101 54.840 -0.279 0.000 0.749 279 L CB -0.947 40.972 42.059 -0.234 0.000 0.893 279 L HN 0.171 nan 8.230 nan 0.000 0.432 280 Y N 0.007 120.241 120.300 -0.109 0.000 2.561 280 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 280 Y C 2.934 178.636 175.900 -0.331 0.000 1.141 280 Y CA 0.777 58.816 58.100 -0.101 0.000 1.303 280 Y CB -0.441 38.063 38.460 0.073 0.000 1.015 280 Y HN 0.273 nan 8.280 nan 0.000 0.547 281 S N -1.003 114.564 115.700 -0.221 0.000 2.368 281 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 281 S C 2.119 176.305 174.600 -0.690 0.000 1.030 281 S CA 1.738 59.680 58.200 -0.431 0.000 0.999 281 S CB -1.186 61.900 63.200 -0.189 0.000 0.844 281 S HN 0.549 nan 8.310 nan 0.000 0.459 282 T N -1.405 112.855 114.554 -0.490 0.000 2.951 282 T HA 0.078 4.428 4.350 -0.000 0.000 0.268 282 T C 1.878 176.369 174.700 -0.349 0.000 1.073 282 T CA 1.326 63.202 62.100 -0.373 0.000 1.134 282 T CB -0.824 67.865 68.868 -0.298 0.000 0.884 282 T HN 0.345 nan 8.240 nan 0.000 0.479 283 S N 0.928 116.411 115.700 -0.362 0.000 2.603 283 S HA 0.199 4.669 4.470 -0.000 0.000 0.229 283 S C -0.068 174.500 174.600 -0.053 0.000 0.972 283 S CA -0.340 57.773 58.200 -0.145 0.000 0.935 283 S CB -0.473 62.765 63.200 0.063 0.000 0.769 283 S HN 0.826 nan 8.310 nan 0.000 0.536 284 Y N -1.327 118.994 120.300 0.035 0.000 2.634 284 Y HA 0.695 5.245 4.550 -0.000 0.000 0.340 284 Y C -0.390 175.529 175.900 0.031 0.000 1.058 284 Y CA -1.647 56.470 58.100 0.028 0.000 1.081 284 Y CB 0.768 39.234 38.460 0.010 0.000 1.295 284 Y HN -0.271 nan 8.280 nan 0.000 0.487 285 N N 1.862 120.732 118.700 0.284 0.000 2.531 285 N HA 0.229 4.969 4.740 -0.000 0.000 0.268 285 N C -0.100 175.559 175.510 0.249 0.000 1.023 285 N CA -0.335 52.837 53.050 0.203 0.000 0.896 285 N CB 1.410 39.975 38.487 0.131 0.000 1.233 285 N HN 0.812 nan 8.380 nan 0.000 0.512 286 M N 0.598 120.346 119.600 0.247 0.000 2.506 286 M HA -0.026 4.454 4.480 -0.000 0.000 0.260 286 M C 0.531 177.018 176.300 0.311 0.000 1.104 286 M CA 0.574 56.042 55.300 0.282 0.000 1.112 286 M CB -0.320 32.401 32.600 0.201 0.000 1.401 286 M HN 0.342 nan 8.290 nan 0.000 0.473 287 D N 1.681 122.188 120.400 0.177 0.000 2.191 287 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 287 D C 1.845 178.159 176.300 0.023 0.000 1.003 287 D CA 1.320 55.375 54.000 0.091 0.000 0.867 287 D CB -0.397 40.434 40.800 0.052 0.000 0.926 287 D HN 0.533 nan 8.370 nan 0.000 0.450 288 R N -0.443 120.021 120.500 -0.060 0.000 2.328 288 R HA 0.042 4.382 4.340 -0.000 0.000 0.207 288 R C 0.321 176.279 176.300 -0.570 0.000 1.056 288 R CA 0.415 56.303 56.100 -0.353 0.000 1.016 288 R CB -0.268 29.718 30.300 -0.522 0.000 0.872 288 R HN 0.155 nan 8.270 nan 0.000 0.471 289 F N 0.000 119.958 119.950 0.013 0.000 2.286 289 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 289 F CA 0.000 58.006 58.000 0.010 0.000 1.383 289 F CB 0.000 39.004 39.000 0.006 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574