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 1e99_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.304 176.300 0.007 0.000 0.893 4 R CA 0.000 56.105 56.100 0.008 0.000 0.921 4 R CB 0.000 30.307 30.300 0.012 0.000 0.687 5 R N 0.826 121.327 120.500 0.002 0.000 2.738 5 R HA 0.459 4.799 4.340 -0.001 0.000 0.268 5 R C 0.326 176.622 176.300 -0.007 0.000 1.062 5 R CA 0.013 56.112 56.100 -0.003 0.000 1.158 5 R CB 0.470 30.766 30.300 -0.007 0.000 1.046 5 R HN 0.438 nan 8.270 nan 0.000 0.493 6 G N -0.150 108.642 108.800 -0.013 0.000 2.562 6 G HA2 0.476 4.436 3.960 -0.001 0.000 0.275 6 G HA3 0.476 4.436 3.960 -0.001 0.000 0.275 6 G C -0.839 174.035 174.900 -0.044 0.000 1.196 6 G CA -0.567 44.519 45.100 -0.025 0.000 0.908 6 G HN 0.836 nan 8.290 nan 0.000 0.524 7 A N -0.590 122.191 122.820 -0.065 0.000 2.282 7 A HA 0.641 4.961 4.320 -0.001 0.000 0.319 7 A C -0.706 176.822 177.584 -0.094 0.000 1.121 7 A CA -0.526 51.464 52.037 -0.079 0.000 0.836 7 A CB 1.388 20.332 19.000 -0.094 0.000 1.146 7 A HN 0.929 nan 8.150 nan 0.000 0.494 8 L N 2.557 123.714 121.223 -0.111 0.000 2.277 8 L HA 0.585 4.925 4.340 -0.001 0.000 0.284 8 L C -1.015 175.756 176.870 -0.165 0.000 1.028 8 L CA 0.033 54.784 54.840 -0.149 0.000 0.835 8 L CB 0.209 42.163 42.059 -0.175 0.000 1.215 8 L HN 0.531 nan 8.230 nan 0.000 0.425 9 I N 5.603 126.081 120.570 -0.153 0.000 2.378 9 I HA 0.429 4.598 4.170 -0.001 0.000 0.291 9 I C -0.656 175.378 176.117 -0.139 0.000 0.992 9 I CA -0.849 60.368 61.300 -0.138 0.000 1.154 9 I CB 1.898 39.833 38.000 -0.107 0.000 1.315 9 I HN 0.216 nan 8.210 nan 0.000 0.448 10 V N 7.216 127.050 119.914 -0.134 0.000 2.513 10 V HA 0.410 4.530 4.120 -0.001 0.000 0.299 10 V C -0.280 175.802 176.094 -0.020 0.000 1.035 10 V CA -0.659 61.598 62.300 -0.072 0.000 0.889 10 V CB 2.097 33.907 31.823 -0.023 0.000 0.988 10 V HN 0.384 nan 8.190 nan 0.000 0.440 11 L N 5.093 126.332 121.223 0.027 0.000 2.287 11 L HA 0.578 4.918 4.340 -0.001 0.000 0.287 11 L C 0.230 177.152 176.870 0.086 0.000 1.022 11 L CA 0.271 55.128 54.840 0.029 0.000 0.814 11 L CB 1.224 43.286 42.059 0.005 0.000 1.217 11 L HN 0.588 nan 8.230 nan 0.000 0.420 12 E N 1.541 121.787 120.200 0.076 0.000 2.355 12 E HA 0.920 5.269 4.350 -0.001 0.000 0.261 12 E C -0.383 176.012 176.600 -0.342 0.000 0.943 12 E CA -0.821 55.625 56.400 0.077 0.000 0.806 12 E CB 2.469 32.385 29.700 0.361 0.000 1.286 12 E HN 0.616 nan 8.360 nan 0.000 0.424 13 G N -0.633 107.761 108.800 -0.678 0.000 2.328 13 G HA2 0.274 4.234 3.960 -0.001 0.000 0.299 13 G HA3 0.274 4.234 3.960 -0.001 0.000 0.299 13 G C -0.461 174.077 174.900 -0.603 0.000 1.435 13 G CA -0.328 44.094 45.100 -1.130 0.000 0.865 13 G HN 0.399 nan 8.290 nan 0.000 0.601 14 V N -1.324 118.306 119.914 -0.472 0.000 3.441 14 V HA 0.607 4.726 4.120 -0.001 0.000 0.300 14 V C 0.708 176.816 176.094 0.023 0.000 1.091 14 V CA -0.061 62.194 62.300 -0.074 0.000 1.099 14 V CB 1.102 32.931 31.823 0.011 0.000 1.138 14 V HN 0.810 nan 8.190 nan 0.000 0.471 15 D N 0.494 120.981 120.400 0.145 0.000 2.458 15 D HA 0.174 4.814 4.640 -0.001 0.000 0.243 15 D C 1.014 177.348 176.300 0.057 0.000 1.146 15 D CA 0.841 54.939 54.000 0.163 0.000 0.877 15 D CB -0.042 40.931 40.800 0.289 0.000 1.176 15 D HN 0.721 nan 8.370 nan 0.000 0.461 16 R N 1.610 122.131 120.500 0.035 0.000 3.951 16 R HA -0.253 4.087 4.340 -0.001 0.000 0.352 16 R C 1.055 177.339 176.300 -0.026 0.000 1.178 16 R CA 0.774 56.869 56.100 -0.008 0.000 0.949 16 R CB -1.927 28.346 30.300 -0.044 0.000 1.452 16 R HN 0.416 nan 8.270 nan 0.000 0.540 17 A N 0.298 123.094 122.820 -0.039 0.000 2.119 17 A HA 0.322 4.642 4.320 -0.001 0.000 0.217 17 A C 1.623 179.174 177.584 -0.055 0.000 1.153 17 A CA 1.494 53.492 52.037 -0.065 0.000 0.692 17 A CB 0.152 19.075 19.000 -0.129 0.000 0.799 17 A HN 0.993 nan 8.150 nan 0.000 0.458 18 G N -0.879 107.897 108.800 -0.041 0.000 2.151 18 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.156 18 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.156 18 G C 0.649 175.532 174.900 -0.028 0.000 1.017 18 G CA 0.417 45.500 45.100 -0.029 0.000 0.686 18 G HN 0.431 nan 8.290 nan 0.000 0.503 19 K N 0.391 120.771 120.400 -0.032 0.000 2.032 19 K HA -0.078 4.241 4.320 -0.001 0.000 0.209 19 K C 2.588 179.185 176.600 -0.005 0.000 1.048 19 K CA 1.884 58.159 56.287 -0.021 0.000 0.927 19 K CB -0.195 32.302 32.500 -0.005 0.000 0.712 19 K HN 0.347 nan 8.250 nan 0.000 0.441 20 S N 0.255 115.954 115.700 -0.002 0.000 2.377 20 S HA -0.081 4.389 4.470 -0.001 0.000 0.223 20 S C 2.074 176.667 174.600 -0.013 0.000 1.030 20 S CA 1.400 59.597 58.200 -0.004 0.000 0.970 20 S CB -0.255 62.944 63.200 -0.002 0.000 0.830 20 S HN 0.302 nan 8.310 nan 0.000 0.473 21 T N 2.489 117.034 114.554 -0.015 0.000 2.684 21 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 21 T C 1.914 176.600 174.700 -0.023 0.000 1.036 21 T CA 1.136 63.222 62.100 -0.024 0.000 1.148 21 T CB -0.275 68.579 68.868 -0.023 0.000 0.863 21 T HN 0.264 nan 8.240 nan 0.000 0.436 22 Q N 0.981 120.778 119.800 -0.005 0.000 2.172 22 Q HA -0.017 4.322 4.340 -0.001 0.000 0.200 22 Q C 2.758 178.773 176.000 0.025 0.000 0.964 22 Q CA 1.396 57.214 55.803 0.025 0.000 0.855 22 Q CB -0.590 28.168 28.738 0.032 0.000 0.918 22 Q HN 0.713 nan 8.270 nan 0.000 0.444 23 S N 0.419 116.121 115.700 0.004 0.000 2.383 23 S HA -0.075 4.395 4.470 -0.001 0.000 0.227 23 S C 1.933 176.529 174.600 -0.008 0.000 1.026 23 S CA 0.520 58.720 58.200 -0.001 0.000 0.981 23 S CB -0.168 63.026 63.200 -0.009 0.000 0.818 23 S HN 0.266 nan 8.310 nan 0.000 0.472 24 R N 1.470 121.958 120.500 -0.020 0.000 2.066 24 R HA 0.085 4.424 4.340 -0.001 0.000 0.232 24 R C 2.549 178.824 176.300 -0.042 0.000 1.131 24 R CA 1.462 57.543 56.100 -0.031 0.000 0.955 24 R CB -0.277 30.000 30.300 -0.039 0.000 0.851 24 R HN 0.445 nan 8.270 nan 0.000 0.432 25 K N 0.481 120.839 120.400 -0.069 0.000 2.148 25 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 25 K C 2.053 178.636 176.600 -0.029 0.000 1.050 25 K CA 0.842 57.030 56.287 -0.164 0.000 0.942 25 K CB -0.165 32.114 32.500 -0.368 0.000 0.724 25 K HN 0.027 nan 8.250 nan 0.000 0.446 26 L N 0.931 122.209 121.223 0.091 0.000 2.027 26 L HA -0.148 4.192 4.340 -0.001 0.000 0.206 26 L C 1.981 178.898 176.870 0.078 0.000 1.074 26 L CA 1.490 56.424 54.840 0.157 0.000 0.745 26 L CB -0.366 41.743 42.059 0.084 0.000 0.898 26 L HN -0.130 nan 8.230 nan 0.000 0.433 27 V N 0.160 120.091 119.914 0.027 0.000 2.332 27 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 27 V C 2.612 178.720 176.094 0.024 0.000 1.055 27 V CA 2.066 64.373 62.300 0.012 0.000 1.038 27 V CB -0.819 30.999 31.823 -0.008 0.000 0.651 27 V HN 0.661 nan 8.190 nan 0.000 0.450 28 E N 0.517 120.724 120.200 0.012 0.000 2.051 28 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 28 E C 2.215 178.838 176.600 0.039 0.000 0.991 28 E CA 1.541 57.946 56.400 0.007 0.000 0.799 28 E CB -0.254 29.429 29.700 -0.028 0.000 0.748 28 E HN 0.548 nan 8.360 nan 0.000 0.449 29 A N 1.152 124.019 122.820 0.078 0.000 1.898 29 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 29 A C 2.257 179.914 177.584 0.121 0.000 1.181 29 A CA 1.124 53.239 52.037 0.130 0.000 0.620 29 A CB -0.636 18.527 19.000 0.272 0.000 0.819 29 A HN 0.327 nan 8.150 nan 0.000 0.442 30 L N -0.838 120.455 121.223 0.117 0.000 2.046 30 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 30 L C 2.710 179.688 176.870 0.181 0.000 1.077 30 L CA 1.371 56.313 54.840 0.170 0.000 0.747 30 L CB -0.713 41.378 42.059 0.053 0.000 0.896 30 L HN 0.480 nan 8.230 nan 0.000 0.432 31 C N -0.283 119.077 119.300 0.100 0.000 2.422 31 C HA -0.105 4.355 4.460 -0.001 0.000 0.279 31 C C 3.070 178.087 174.990 0.044 0.000 1.305 31 C CA 0.651 59.711 59.018 0.069 0.000 1.757 31 C CB -1.044 26.719 27.740 0.038 0.000 1.962 31 C HN 0.604 nan 8.230 nan 0.000 0.499 32 A N -0.014 122.834 122.820 0.045 0.000 2.067 32 A HA 0.261 4.580 4.320 -0.001 0.000 0.219 32 A C 1.965 179.559 177.584 0.016 0.000 1.158 32 A CA 1.563 53.616 52.037 0.027 0.000 0.661 32 A CB -0.398 18.619 19.000 0.029 0.000 0.801 32 A HN 0.582 nan 8.150 nan 0.000 0.452 33 A N -1.551 121.286 122.820 0.029 0.000 2.532 33 A HA 0.468 4.788 4.320 -0.001 0.000 0.273 33 A C 1.531 179.035 177.584 -0.133 0.000 1.342 33 A CA 0.844 52.870 52.037 -0.018 0.000 0.929 33 A CB -1.095 17.926 19.000 0.034 0.000 1.051 33 A HN 1.742 nan 8.150 nan 0.000 0.521 34 G N -0.807 107.940 108.800 -0.089 0.000 2.179 34 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 34 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 34 G C 0.231 175.039 174.900 -0.152 0.000 0.977 34 G CA 0.379 45.403 45.100 -0.127 0.000 0.641 34 G HN 0.668 nan 8.290 nan 0.000 0.533 35 H N 0.196 119.264 119.070 -0.003 0.000 2.547 35 H HA 0.471 5.027 4.556 -0.000 0.000 0.362 35 H C 0.771 176.095 175.328 -0.006 0.000 1.181 35 H CA -0.086 55.958 56.048 -0.006 0.000 1.376 35 H CB 0.627 30.385 29.762 -0.006 0.000 1.488 35 H HN 0.252 nan 8.280 nan 0.000 0.583 36 R N 0.836 121.417 120.500 0.136 0.000 2.198 36 R HA 0.573 4.913 4.340 -0.001 0.000 0.339 36 R C -0.678 175.652 176.300 0.051 0.000 1.020 36 R CA -0.444 55.697 56.100 0.067 0.000 0.864 36 R CB 0.998 31.321 30.300 0.040 0.000 1.105 36 R HN 0.567 nan 8.270 nan 0.000 0.463 37 A N 3.050 125.891 122.820 0.035 0.000 2.475 37 A HA 0.611 4.931 4.320 -0.001 0.000 0.301 37 A C -1.047 176.534 177.584 -0.005 0.000 1.059 37 A CA -0.767 51.272 52.037 0.003 0.000 0.710 37 A CB 1.677 20.675 19.000 -0.004 0.000 1.288 37 A HN 0.679 nan 8.150 nan 0.000 0.408 38 E N 0.065 120.252 120.200 -0.021 0.000 2.383 38 E HA 0.464 4.814 4.350 -0.001 0.000 0.275 38 E C -1.695 174.882 176.600 -0.038 0.000 0.918 38 E CA -0.886 55.499 56.400 -0.025 0.000 0.764 38 E CB 2.598 32.284 29.700 -0.024 0.000 1.252 38 E HN 0.510 nan 8.360 nan 0.000 0.449 39 L N 2.705 123.903 121.223 -0.042 0.000 2.312 39 L HA 0.519 4.859 4.340 -0.001 0.000 0.281 39 L C -1.501 175.320 176.870 -0.082 0.000 1.070 39 L CA -0.032 54.775 54.840 -0.055 0.000 0.805 39 L CB 0.550 42.580 42.059 -0.048 0.000 1.174 39 L HN 0.474 nan 8.230 nan 0.000 0.434 40 L N 4.842 126.000 121.223 -0.107 0.000 2.327 40 L HA 0.751 5.091 4.340 -0.001 0.000 0.258 40 L C -0.786 175.945 176.870 -0.232 0.000 1.024 40 L CA -1.087 53.636 54.840 -0.195 0.000 0.825 40 L CB 2.094 44.028 42.059 -0.208 0.000 1.386 40 L HN 0.672 nan 8.230 nan 0.000 0.417 41 R N 0.712 120.962 120.500 -0.416 0.000 2.739 41 R HA 0.604 4.944 4.340 -0.001 0.000 0.271 41 R C -2.323 173.619 176.300 -0.597 0.000 1.010 41 R CA -0.586 55.332 56.100 -0.304 0.000 0.897 41 R CB 1.574 31.794 30.300 -0.134 0.000 1.236 41 R HN 0.324 nan 8.270 nan 0.000 0.466 42 F N 1.387 121.396 119.950 0.099 0.000 2.556 42 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 42 F C -1.963 173.919 175.800 0.137 0.000 1.106 42 F CA -2.125 55.949 58.000 0.123 0.000 0.911 42 F CB 2.350 41.430 39.000 0.134 0.000 1.190 42 F HN 0.369 nan 8.300 nan 0.000 0.448 43 P HA 0.065 nan 4.420 nan 0.000 0.271 43 P C -0.802 176.596 177.300 0.163 0.000 1.218 43 P CA -0.232 63.102 63.100 0.391 0.000 0.780 43 P CB 1.152 33.074 31.700 0.370 0.000 0.901 44 E N 2.315 122.598 120.200 0.138 0.000 2.001 44 E HA 0.093 4.443 4.350 -0.001 0.000 0.279 44 E C 0.556 177.173 176.600 0.027 0.000 1.045 44 E CA -0.115 56.270 56.400 -0.024 0.000 0.833 44 E CB -0.041 29.605 29.700 -0.090 0.000 1.077 44 E HN 0.195 nan 8.360 nan 0.000 0.397 45 R N 2.324 122.832 120.500 0.012 0.000 2.323 45 R HA 0.007 4.347 4.340 -0.001 0.000 0.198 45 R C 1.367 177.669 176.300 0.002 0.000 0.988 45 R CA 0.843 56.950 56.100 0.012 0.000 1.041 45 R CB 0.072 30.379 30.300 0.012 0.000 0.926 45 R HN 0.534 nan 8.270 nan 0.000 0.476 46 S N -0.300 115.399 115.700 -0.002 0.000 2.470 46 S HA -0.062 4.408 4.470 -0.001 0.000 0.225 46 S C 1.297 175.899 174.600 0.003 0.000 1.006 46 S CA 0.299 58.497 58.200 -0.003 0.000 0.934 46 S CB -0.129 63.065 63.200 -0.010 0.000 0.778 46 S HN 0.286 nan 8.310 nan 0.000 0.517 47 T N -0.219 114.342 114.554 0.012 0.000 2.810 47 T HA 0.408 4.757 4.350 -0.001 0.000 0.277 47 T C 0.819 175.524 174.700 0.008 0.000 0.973 47 T CA -0.527 61.582 62.100 0.016 0.000 0.949 47 T CB 0.666 69.553 68.868 0.033 0.000 1.075 47 T HN 0.213 nan 8.240 nan 0.000 0.537 48 E N -0.085 120.120 120.200 0.008 0.000 2.038 48 E HA -0.096 4.253 4.350 -0.001 0.000 0.195 48 E C 2.060 178.655 176.600 -0.008 0.000 1.000 48 E CA 1.350 57.751 56.400 0.001 0.000 0.803 48 E CB -0.370 29.331 29.700 0.003 0.000 0.750 48 E HN 0.598 nan 8.360 nan 0.000 0.448 49 I N 0.856 121.423 120.570 -0.006 0.000 2.226 49 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 49 I C 2.555 178.643 176.117 -0.049 0.000 1.100 49 I CA 1.182 62.465 61.300 -0.028 0.000 1.374 49 I CB -0.593 37.400 38.000 -0.012 0.000 1.057 49 I HN 0.201 nan 8.210 nan 0.000 0.413 50 G N 0.870 109.659 108.800 -0.018 0.000 2.442 50 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.219 50 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.219 50 G C 1.731 176.614 174.900 -0.028 0.000 1.141 50 G CA 0.718 45.808 45.100 -0.016 0.000 0.763 50 G HN 0.349 nan 8.290 nan 0.000 0.554 51 K N -0.183 120.205 120.400 -0.021 0.000 2.155 51 K HA 0.152 4.472 4.320 -0.001 0.000 0.203 51 K C 2.459 179.044 176.600 -0.024 0.000 1.052 51 K CA 0.459 56.736 56.287 -0.017 0.000 0.948 51 K CB -0.203 32.291 32.500 -0.010 0.000 0.728 51 K HN 0.276 nan 8.250 nan 0.000 0.448 52 L N 0.780 121.979 121.223 -0.040 0.000 2.046 52 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 52 L C 2.271 179.103 176.870 -0.063 0.000 1.077 52 L CA 1.124 55.936 54.840 -0.047 0.000 0.747 52 L CB -0.516 41.502 42.059 -0.069 0.000 0.896 52 L HN 0.174 nan 8.230 nan 0.000 0.432 53 L N -1.070 120.075 121.223 -0.131 0.000 2.056 53 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 53 L C 2.855 179.709 176.870 -0.027 0.000 1.078 53 L CA 1.095 55.810 54.840 -0.209 0.000 0.749 53 L CB -0.501 41.307 42.059 -0.420 0.000 0.901 53 L HN 0.213 nan 8.230 nan 0.000 0.433 54 S N -0.783 114.908 115.700 -0.015 0.000 2.356 54 S HA -0.226 4.243 4.470 -0.001 0.000 0.223 54 S C 2.325 176.930 174.600 0.008 0.000 1.032 54 S CA 1.762 59.968 58.200 0.010 0.000 1.005 54 S CB -0.194 63.008 63.200 0.003 0.000 0.867 54 S HN 0.449 nan 8.310 nan 0.000 0.449 55 S N -0.422 115.285 115.700 0.011 0.000 2.370 55 S HA -0.186 4.283 4.470 -0.001 0.000 0.226 55 S C 1.750 176.364 174.600 0.025 0.000 1.033 55 S CA 1.641 59.847 58.200 0.011 0.000 1.011 55 S CB -0.816 62.392 63.200 0.015 0.000 0.852 55 S HN 0.728 nan 8.310 nan 0.000 0.457 56 Y N 1.881 122.135 120.300 -0.077 0.000 2.128 56 Y HA -0.066 4.484 4.550 -0.001 0.000 0.284 56 Y C 1.957 177.789 175.900 -0.113 0.000 1.154 56 Y CA 1.898 59.946 58.100 -0.086 0.000 1.149 56 Y CB -0.590 37.814 38.460 -0.094 0.000 0.976 56 Y HN 0.280 nan 8.280 nan 0.000 0.505 57 L N -0.086 121.052 121.223 -0.142 0.000 2.141 57 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 57 L C 2.145 178.864 176.870 -0.252 0.000 1.094 57 L CA 1.372 56.047 54.840 -0.274 0.000 0.763 57 L CB -0.493 41.539 42.059 -0.044 0.000 0.908 57 L HN 0.302 nan 8.230 nan 0.000 0.437 58 Q N 0.203 119.912 119.800 -0.152 0.000 2.444 58 Q HA -0.051 4.289 4.340 -0.001 0.000 0.206 58 Q C 0.100 176.017 176.000 -0.139 0.000 0.948 58 Q CA 0.032 55.765 55.803 -0.117 0.000 0.946 58 Q CB 0.237 28.937 28.738 -0.063 0.000 1.027 58 Q HN 0.312 nan 8.270 nan 0.000 0.513 59 K N -0.656 119.619 120.400 -0.208 0.000 3.160 59 K HA -0.252 4.068 4.320 -0.001 0.000 0.280 59 K C 0.349 176.891 176.600 -0.098 0.000 1.154 59 K CA 0.831 57.005 56.287 -0.187 0.000 0.822 59 K CB -1.041 31.358 32.500 -0.169 0.000 1.239 59 K HN 0.188 nan 8.250 nan 0.000 0.489 60 K N 0.714 121.074 120.400 -0.067 0.000 2.418 60 K HA -0.002 4.318 4.320 -0.001 0.000 0.195 60 K C 0.612 177.206 176.600 -0.010 0.000 1.035 60 K CA 0.969 57.237 56.287 -0.032 0.000 1.003 60 K CB 0.337 32.823 32.500 -0.023 0.000 0.793 60 K HN 0.434 nan 8.250 nan 0.000 0.494 61 S N -0.315 115.387 115.700 0.005 0.000 2.570 61 S HA 0.358 4.828 4.470 -0.001 0.000 0.270 61 S C -1.601 173.055 174.600 0.094 0.000 1.149 61 S CA -1.218 57.010 58.200 0.045 0.000 0.837 61 S CB 2.293 65.528 63.200 0.059 0.000 1.124 61 S HN -0.126 nan 8.310 nan 0.000 0.465 62 D N 0.539 121.008 120.400 0.115 0.000 2.252 62 D HA 0.695 5.334 4.640 -0.001 0.000 0.245 62 D C -0.980 175.430 176.300 0.183 0.000 1.009 62 D CA -0.293 53.816 54.000 0.181 0.000 0.870 62 D CB 2.128 42.994 40.800 0.110 0.000 1.251 62 D HN 0.434 nan 8.370 nan 0.000 0.460 63 V N 1.503 121.547 119.914 0.218 0.000 2.733 63 V HA 0.102 4.222 4.120 -0.001 0.000 0.306 63 V C 0.196 176.312 176.094 0.036 0.000 1.084 63 V CA -0.956 61.360 62.300 0.027 0.000 0.905 63 V CB 2.315 34.012 31.823 -0.211 0.000 1.010 63 V HN 0.440 nan 8.190 nan 0.000 0.424 64 E N 2.631 122.869 120.200 0.064 0.000 2.452 64 E HA -0.057 4.293 4.350 -0.001 0.000 0.261 64 E C 0.400 177.081 176.600 0.134 0.000 0.987 64 E CA 0.141 56.614 56.400 0.122 0.000 0.926 64 E CB 0.970 30.753 29.700 0.137 0.000 0.934 64 E HN 0.668 nan 8.360 nan 0.000 0.452 65 D N 3.522 124.030 120.400 0.180 0.000 2.123 65 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 65 D C 1.518 177.911 176.300 0.154 0.000 0.992 65 D CA 1.530 55.601 54.000 0.119 0.000 0.833 65 D CB -0.139 40.716 40.800 0.093 0.000 0.954 65 D HN 0.580 nan 8.370 nan 0.000 0.455 66 H N -0.125 119.161 119.070 0.361 0.000 2.357 66 H HA -0.021 4.534 4.556 -0.001 0.000 0.301 66 H C 2.262 177.834 175.328 0.408 0.000 1.082 66 H CA 1.427 57.755 56.048 0.466 0.000 1.342 66 H CB -0.344 29.591 29.762 0.288 0.000 1.389 66 H HN -0.027 nan 8.280 nan 0.000 0.511 67 S N -0.146 115.765 115.700 0.352 0.000 2.359 67 S HA -0.176 4.294 4.470 -0.001 0.000 0.224 67 S C 2.374 177.052 174.600 0.129 0.000 1.035 67 S CA 1.271 59.594 58.200 0.205 0.000 1.018 67 S CB -0.669 62.597 63.200 0.110 0.000 0.876 67 S HN 0.269 nan 8.310 nan 0.000 0.448 68 V N 1.199 121.142 119.914 0.048 0.000 2.407 68 V HA -0.128 3.992 4.120 -0.001 0.000 0.248 68 V C 2.260 178.455 176.094 0.170 0.000 1.055 68 V CA 2.644 64.892 62.300 -0.087 0.000 1.049 68 V CB -0.774 30.776 31.823 -0.456 0.000 0.662 68 V HN 0.776 nan 8.190 nan 0.000 0.455 69 H N -0.276 118.928 119.070 0.224 0.000 2.352 69 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 69 H C 1.988 177.472 175.328 0.261 0.000 1.097 69 H CA 2.392 58.623 56.048 0.305 0.000 1.311 69 H CB -0.166 29.801 29.762 0.342 0.000 1.377 69 H HN 0.421 nan 8.280 nan 0.000 0.504 70 L N -0.327 121.032 121.223 0.227 0.000 2.141 70 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 70 L C 2.417 179.314 176.870 0.046 0.000 1.094 70 L CA 0.678 55.586 54.840 0.113 0.000 0.763 70 L CB -0.325 41.844 42.059 0.184 0.000 0.908 70 L HN 0.319 nan 8.230 nan 0.000 0.437 71 L N -1.403 119.832 121.223 0.020 0.000 2.056 71 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 71 L C 2.557 179.390 176.870 -0.061 0.000 1.078 71 L CA 1.219 56.024 54.840 -0.058 0.000 0.749 71 L CB -0.498 41.462 42.059 -0.165 0.000 0.901 71 L HN 0.102 nan 8.230 nan 0.000 0.433 72 F N -0.184 119.728 119.950 -0.065 0.000 2.126 72 F HA -0.273 4.254 4.527 -0.001 0.000 0.299 72 F C 3.008 178.724 175.800 -0.140 0.000 1.096 72 F CA 1.828 59.782 58.000 -0.078 0.000 1.255 72 F CB -0.724 38.218 39.000 -0.097 0.000 0.997 72 F HN 0.020 nan 8.300 nan 0.000 0.479 73 S N -0.346 115.356 115.700 0.003 0.000 2.368 73 S HA -0.148 4.321 4.470 -0.001 0.000 0.224 73 S C 2.323 176.972 174.600 0.082 0.000 1.029 73 S CA 1.084 59.254 58.200 -0.050 0.000 0.988 73 S CB -0.589 62.592 63.200 -0.032 0.000 0.838 73 S HN 0.293 nan 8.310 nan 0.000 0.462 74 A N 1.927 124.816 122.820 0.115 0.000 1.978 74 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 74 A C 2.066 179.728 177.584 0.131 0.000 1.170 74 A CA 1.710 53.842 52.037 0.158 0.000 0.636 74 A CB -1.088 17.959 19.000 0.077 0.000 0.810 74 A HN 0.778 nan 8.150 nan 0.000 0.448 75 N N -0.602 118.145 118.700 0.078 0.000 2.289 75 N HA -0.157 4.583 4.740 -0.001 0.000 0.184 75 N C 1.935 177.517 175.510 0.120 0.000 1.016 75 N CA 1.080 54.202 53.050 0.120 0.000 0.872 75 N CB -0.065 38.506 38.487 0.140 0.000 0.973 75 N HN 0.545 nan 8.380 nan 0.000 0.433 76 R N -0.707 119.698 120.500 -0.159 0.000 2.062 76 R HA -0.050 4.289 4.340 -0.001 0.000 0.226 76 R C 1.999 178.138 176.300 -0.268 0.000 1.125 76 R CA 1.273 57.047 56.100 -0.543 0.000 0.966 76 R CB -0.321 29.370 30.300 -1.015 0.000 0.861 76 R HN 0.302 nan 8.270 nan 0.000 0.433 77 W N 2.151 123.373 121.300 -0.129 0.000 2.342 77 W HA -0.199 4.461 4.660 -0.001 0.000 0.297 77 W C 2.174 178.691 176.519 -0.004 0.000 1.213 77 W CA 1.473 58.779 57.345 -0.065 0.000 1.251 77 W CB -0.081 29.338 29.460 -0.067 0.000 1.136 77 W HN 0.290 nan 8.180 nan 0.000 0.526 78 E N -0.450 119.890 120.200 0.233 0.000 2.338 78 E HA -0.213 4.137 4.350 -0.001 0.000 0.197 78 E C 1.528 178.223 176.600 0.157 0.000 1.007 78 E CA 0.949 57.452 56.400 0.172 0.000 0.849 78 E CB -0.389 29.390 29.700 0.132 0.000 0.774 78 E HN 0.269 nan 8.360 nan 0.000 0.506 79 Q N 0.488 120.396 119.800 0.180 0.000 2.319 79 Q HA 0.118 4.458 4.340 -0.001 0.000 0.202 79 Q C 2.072 178.156 176.000 0.140 0.000 0.896 79 Q CA 0.113 56.026 55.803 0.183 0.000 0.942 79 Q CB 0.866 29.804 28.738 0.333 0.000 1.083 79 Q HN 0.233 nan 8.270 nan 0.000 0.510 80 V N 1.778 121.760 119.914 0.114 0.000 2.343 80 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 80 V C -0.748 175.399 176.094 0.088 0.000 1.051 80 V CA 1.844 64.191 62.300 0.077 0.000 1.036 80 V CB -1.347 30.527 31.823 0.086 0.000 0.654 80 V HN 0.217 nan 8.190 nan 0.000 0.451 81 P HA -0.145 nan 4.420 nan 0.000 0.216 81 P C 1.905 179.239 177.300 0.057 0.000 1.153 81 P CA 1.160 64.306 63.100 0.076 0.000 0.848 81 P CB -0.066 31.678 31.700 0.074 0.000 0.787 82 L N -0.685 120.574 121.223 0.060 0.000 2.017 82 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 82 L C 2.250 179.143 176.870 0.038 0.000 1.073 82 L CA 1.751 56.618 54.840 0.046 0.000 0.745 82 L CB -1.284 40.804 42.059 0.048 0.000 0.894 82 L HN -0.158 nan 8.230 nan 0.000 0.432 83 I N -0.412 120.188 120.570 0.050 0.000 2.163 83 I HA -0.363 3.807 4.170 -0.001 0.000 0.243 83 I C 2.458 178.585 176.117 0.015 0.000 1.085 83 I CA 1.741 63.061 61.300 0.033 0.000 1.347 83 I CB -0.331 37.697 38.000 0.046 0.000 1.044 83 I HN 0.285 nan 8.210 nan 0.000 0.408 84 K N 0.140 120.554 120.400 0.023 0.000 2.057 84 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 84 K C 2.061 178.671 176.600 0.015 0.000 1.050 84 K CA 1.330 57.628 56.287 0.018 0.000 0.935 84 K CB -0.181 32.336 32.500 0.029 0.000 0.715 84 K HN 0.319 nan 8.250 nan 0.000 0.439 85 E N 1.334 121.546 120.200 0.021 0.000 2.038 85 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 85 E C 1.778 178.384 176.600 0.010 0.000 1.000 85 E CA 1.268 57.678 56.400 0.017 0.000 0.803 85 E CB 0.254 29.966 29.700 0.020 0.000 0.750 85 E HN 0.071 nan 8.360 nan 0.000 0.448 86 K N 0.369 120.774 120.400 0.008 0.000 2.026 86 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 86 K C 2.363 178.961 176.600 -0.003 0.000 1.048 86 K CA 1.000 57.288 56.287 0.002 0.000 0.929 86 K CB -0.457 32.042 32.500 -0.002 0.000 0.713 86 K HN 0.287 nan 8.250 nan 0.000 0.439 87 L N 1.527 122.745 121.223 -0.008 0.000 2.083 87 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 87 L C 2.648 179.514 176.870 -0.006 0.000 1.083 87 L CA 1.571 56.403 54.840 -0.014 0.000 0.752 87 L CB -0.700 41.346 42.059 -0.022 0.000 0.899 87 L HN 0.240 nan 8.230 nan 0.000 0.433 88 S N -0.760 114.940 115.700 -0.001 0.000 2.423 88 S HA -0.219 4.250 4.470 -0.001 0.000 0.231 88 S C 1.703 176.306 174.600 0.004 0.000 1.014 88 S CA 0.797 58.999 58.200 0.003 0.000 0.965 88 S CB -0.328 62.877 63.200 0.007 0.000 0.785 88 S HN 0.522 nan 8.310 nan 0.000 0.495 89 Q N 0.638 120.440 119.800 0.004 0.000 2.403 89 Q HA 0.334 4.673 4.340 -0.001 0.000 0.203 89 Q C 1.212 177.216 176.000 0.007 0.000 0.932 89 Q CA 0.257 56.063 55.803 0.006 0.000 0.945 89 Q CB 0.046 28.787 28.738 0.006 0.000 1.045 89 Q HN 0.793 nan 8.270 nan 0.000 0.511 90 G N 0.226 109.030 108.800 0.005 0.000 2.141 90 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.231 90 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.231 90 G C 0.024 174.931 174.900 0.012 0.000 0.984 90 G CA -0.118 44.988 45.100 0.010 0.000 0.660 90 G HN 0.212 nan 8.290 nan 0.000 0.525 91 V N 1.776 121.692 119.914 0.003 0.000 2.406 91 V HA 0.505 4.625 4.120 -0.001 0.000 0.272 91 V C 0.986 177.070 176.094 -0.017 0.000 1.043 91 V CA 0.054 62.354 62.300 -0.000 0.000 0.915 91 V CB 1.365 33.187 31.823 -0.002 0.000 0.988 91 V HN 0.281 nan 8.190 nan 0.000 0.466 92 T N 7.186 121.724 114.554 -0.027 0.000 2.884 92 T HA 0.484 4.834 4.350 -0.001 0.000 0.298 92 T C -0.144 174.522 174.700 -0.057 0.000 0.998 92 T CA 0.023 62.088 62.100 -0.058 0.000 1.124 92 T CB 0.216 69.025 68.868 -0.099 0.000 0.931 92 T HN 0.363 nan 8.240 nan 0.000 0.531 93 L N 3.708 124.889 121.223 -0.069 0.000 2.313 93 L HA 0.562 4.901 4.340 -0.001 0.000 0.283 93 L C -0.483 176.336 176.870 -0.085 0.000 1.013 93 L CA -1.041 53.758 54.840 -0.069 0.000 0.816 93 L CB 1.711 43.730 42.059 -0.068 0.000 1.236 93 L HN 0.309 nan 8.230 nan 0.000 0.419 94 V N 4.531 124.402 119.914 -0.071 0.000 2.347 94 V HA 0.370 4.490 4.120 -0.001 0.000 0.280 94 V C -0.061 175.997 176.094 -0.059 0.000 1.021 94 V CA -0.547 61.714 62.300 -0.066 0.000 0.847 94 V CB 1.947 33.741 31.823 -0.047 0.000 0.990 94 V HN 0.427 nan 8.190 nan 0.000 0.444 95 V N 3.735 123.615 119.914 -0.056 0.000 2.409 95 V HA 0.357 4.476 4.120 -0.001 0.000 0.291 95 V C -0.201 175.918 176.094 0.043 0.000 1.020 95 V CA -0.643 61.647 62.300 -0.017 0.000 0.848 95 V CB 1.886 33.688 31.823 -0.034 0.000 0.990 95 V HN 0.844 nan 8.190 nan 0.000 0.430 96 D N 6.279 126.704 120.400 0.043 0.000 2.435 96 D HA 0.358 4.998 4.640 -0.001 0.000 0.230 96 D C 0.310 176.708 176.300 0.163 0.000 1.215 96 D CA 0.134 54.176 54.000 0.071 0.000 0.947 96 D CB -0.192 40.621 40.800 0.023 0.000 1.048 96 D HN 0.597 nan 8.370 nan 0.000 0.512 97 R N 0.981 121.618 120.500 0.229 0.000 0.926 97 R HA -0.220 4.120 4.340 -0.001 0.000 0.433 97 R C -1.400 175.190 176.300 0.483 0.000 1.365 97 R CA 0.047 56.348 56.100 0.335 0.000 1.133 97 R CB -1.004 29.468 30.300 0.287 0.000 3.323 97 R HN 0.529 nan 8.270 nan 0.000 0.520 98 Y N -0.086 120.359 120.300 0.241 0.000 3.221 98 Y HA 0.568 5.118 4.550 -0.000 0.000 0.267 98 Y C 0.727 176.525 175.900 -0.170 0.000 2.095 98 Y CA 0.377 58.479 58.100 0.005 0.000 1.020 98 Y CB 0.019 38.460 38.460 -0.032 0.000 1.887 98 Y HN 0.584 nan 8.280 nan 0.000 0.454 99 A N 0.280 122.596 122.820 -0.841 0.000 2.019 99 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 99 A C 1.681 179.085 177.584 -0.299 0.000 1.164 99 A CA 1.802 53.383 52.037 -0.760 0.000 0.644 99 A CB -1.231 17.071 19.000 -1.164 0.000 0.805 99 A HN 0.540 nan 8.150 nan 0.000 0.449 100 F N 0.279 120.380 119.950 0.253 0.000 2.146 100 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 100 F C 2.751 178.758 175.800 0.345 0.000 1.096 100 F CA 1.360 59.644 58.000 0.473 0.000 1.275 100 F CB -0.910 38.524 39.000 0.723 0.000 1.008 100 F HN 0.100 nan 8.300 nan 0.000 0.480 101 S N 0.212 116.253 115.700 0.568 0.000 2.382 101 S HA -0.109 4.361 4.470 -0.001 0.000 0.228 101 S C 2.524 177.255 174.600 0.218 0.000 1.027 101 S CA 1.114 59.615 58.200 0.502 0.000 0.991 101 S CB -1.099 62.358 63.200 0.429 0.000 0.823 101 S HN 0.506 nan 8.310 nan 0.000 0.469 102 G N 1.432 110.266 108.800 0.056 0.000 2.529 102 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 102 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 102 G C 1.456 176.430 174.900 0.123 0.000 1.177 102 G CA 1.385 46.459 45.100 -0.042 0.000 0.773 102 G HN 0.440 nan 8.290 nan 0.000 0.573 103 V N 1.399 121.406 119.914 0.155 0.000 2.358 103 V HA -0.042 4.078 4.120 -0.001 0.000 0.246 103 V C 3.311 179.370 176.094 -0.059 0.000 1.047 103 V CA 1.939 64.314 62.300 0.124 0.000 1.035 103 V CB -0.820 31.072 31.823 0.115 0.000 0.658 103 V HN 0.501 nan 8.190 nan 0.000 0.452 104 A N -0.527 122.160 122.820 -0.220 0.000 1.933 104 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 104 A C 2.034 179.305 177.584 -0.521 0.000 1.175 104 A CA 1.764 53.464 52.037 -0.562 0.000 0.628 104 A CB -0.650 17.505 19.000 -1.409 0.000 0.814 104 A HN 0.469 nan 8.150 nan 0.000 0.444 105 F N 0.134 119.914 119.950 -0.284 0.000 2.163 105 F HA -0.069 4.457 4.527 -0.000 0.000 0.297 105 F C 2.750 178.408 175.800 -0.236 0.000 1.094 105 F CA 1.872 59.718 58.000 -0.256 0.000 1.290 105 F CB -0.645 38.184 39.000 -0.285 0.000 1.017 105 F HN 0.113 nan 8.300 nan 0.000 0.483 106 T N -0.948 113.586 114.554 -0.033 0.000 2.857 106 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 106 T C 2.270 176.778 174.700 -0.320 0.000 1.048 106 T CA 1.244 63.218 62.100 -0.211 0.000 1.139 106 T CB -0.831 67.946 68.868 -0.152 0.000 0.874 106 T HN 0.403 nan 8.240 nan 0.000 0.455 107 G N 0.844 109.518 108.800 -0.210 0.000 2.509 107 G HA2 0.048 4.008 3.960 -0.001 0.000 0.218 107 G HA3 0.048 4.008 3.960 -0.001 0.000 0.218 107 G C 1.551 176.307 174.900 -0.240 0.000 1.124 107 G CA 0.687 45.690 45.100 -0.162 0.000 0.776 107 G HN 0.564 nan 8.290 nan 0.000 0.547 108 A N -0.256 122.320 122.820 -0.407 0.000 2.206 108 A HA 0.288 4.608 4.320 -0.001 0.000 0.211 108 A C 1.305 178.624 177.584 -0.442 0.000 1.158 108 A CA 0.349 52.016 52.037 -0.617 0.000 0.761 108 A CB 0.033 18.263 19.000 -1.284 0.000 0.801 108 A HN 0.360 nan 8.150 nan 0.000 0.473 109 K N 1.173 121.464 120.400 -0.183 0.000 2.098 109 K HA 0.306 4.625 4.320 -0.001 0.000 0.257 109 K C -0.369 176.306 176.600 0.125 0.000 0.999 109 K CA -0.617 55.698 56.287 0.046 0.000 0.924 109 K CB 0.635 33.161 32.500 0.043 0.000 1.028 109 K HN 0.207 nan 8.250 nan 0.000 0.466 110 E N 2.174 122.462 120.200 0.147 0.000 2.392 110 E HA -0.052 4.298 4.350 -0.001 0.000 0.264 110 E C -0.128 176.544 176.600 0.121 0.000 1.024 110 E CA 0.218 56.678 56.400 0.100 0.000 0.903 110 E CB 0.270 30.008 29.700 0.063 0.000 0.963 110 E HN 0.575 nan 8.360 nan 0.000 0.432 111 N N 1.149 119.852 118.700 0.005 0.000 2.776 111 N HA -0.224 4.515 4.740 -0.001 0.000 0.249 111 N C -1.040 174.270 175.510 -0.334 0.000 1.111 111 N CA 0.737 53.701 53.050 -0.143 0.000 0.711 111 N CB -1.404 36.963 38.487 -0.201 0.000 1.065 111 N HN 0.300 nan 8.380 nan 0.000 0.556 112 F N 1.276 121.141 119.950 -0.143 0.000 2.445 112 F HA 0.267 4.794 4.527 -0.000 0.000 0.348 112 F C 0.929 176.678 175.800 -0.085 0.000 1.125 112 F CA -0.681 57.222 58.000 -0.162 0.000 0.983 112 F CB 1.208 40.099 39.000 -0.182 0.000 1.198 112 F HN -0.047 nan 8.300 nan 0.000 0.436 113 S N 3.003 118.744 115.700 0.069 0.000 2.585 113 S HA 0.179 4.648 4.470 -0.001 0.000 0.273 113 S C 1.036 175.694 174.600 0.097 0.000 1.339 113 S CA -0.730 57.508 58.200 0.064 0.000 1.028 113 S CB 1.179 64.409 63.200 0.049 0.000 0.906 113 S HN 0.684 nan 8.310 nan 0.000 0.528 114 L N 1.395 122.627 121.223 0.015 0.000 2.083 114 L HA -0.034 4.306 4.340 -0.001 0.000 0.209 114 L C 2.189 179.031 176.870 -0.047 0.000 1.083 114 L CA 2.224 57.043 54.840 -0.034 0.000 0.752 114 L CB -0.909 41.099 42.059 -0.085 0.000 0.899 114 L HN 1.019 nan 8.230 nan 0.000 0.433 115 D N -1.774 118.612 120.400 -0.022 0.000 2.092 115 D HA -0.330 4.310 4.640 -0.001 0.000 0.193 115 D C 1.976 178.292 176.300 0.027 0.000 0.994 115 D CA 1.768 55.748 54.000 -0.033 0.000 0.828 115 D CB -0.372 40.429 40.800 0.001 0.000 0.963 115 D HN 0.426 nan 8.370 nan 0.000 0.450 116 W N 0.404 121.680 121.300 -0.041 0.000 2.338 116 W HA -0.224 4.436 4.660 -0.000 0.000 0.304 116 W C 2.403 178.929 176.519 0.013 0.000 1.212 116 W CA 1.484 58.829 57.345 0.001 0.000 1.264 116 W CB -0.498 28.970 29.460 0.013 0.000 1.142 116 W HN 0.124 nan 8.180 nan 0.000 0.512 117 C N 0.373 119.806 119.300 0.222 0.000 2.425 117 C HA -0.153 4.306 4.460 -0.001 0.000 0.277 117 C C 2.515 177.541 174.990 0.060 0.000 1.280 117 C CA 1.459 60.500 59.018 0.038 0.000 1.744 117 C CB -1.215 26.545 27.740 0.033 0.000 1.989 117 C HN 0.312 nan 8.230 nan 0.000 0.491 118 K N 0.165 120.507 120.400 -0.096 0.000 2.155 118 K HA -0.110 4.210 4.320 -0.001 0.000 0.203 118 K C 2.295 178.886 176.600 -0.014 0.000 1.052 118 K CA 0.851 57.022 56.287 -0.193 0.000 0.948 118 K CB -0.142 31.973 32.500 -0.641 0.000 0.728 118 K HN 0.476 nan 8.250 nan 0.000 0.448 119 Q N 0.306 120.042 119.800 -0.106 0.000 2.077 119 Q HA -0.146 4.194 4.340 -0.001 0.000 0.206 119 Q C -0.774 175.224 176.000 -0.003 0.000 0.989 119 Q CA 1.663 57.420 55.803 -0.076 0.000 0.853 119 Q CB -1.657 26.977 28.738 -0.174 0.000 0.907 119 Q HN 0.310 nan 8.270 nan 0.000 0.418 120 P HA -0.097 nan 4.420 nan 0.000 0.218 120 P C 0.500 177.964 177.300 0.274 0.000 1.148 120 P CA 1.251 64.384 63.100 0.055 0.000 0.822 120 P CB -0.048 31.652 31.700 0.000 0.000 0.784 121 D N -1.224 119.299 120.400 0.205 0.000 2.340 121 D HA 0.023 4.663 4.640 -0.001 0.000 0.220 121 D C 0.285 176.697 176.300 0.187 0.000 1.039 121 D CA 0.165 54.234 54.000 0.115 0.000 0.866 121 D CB -0.025 40.746 40.800 -0.049 0.000 0.913 121 D HN -0.007 nan 8.370 nan 0.000 0.523 122 V N 0.488 120.590 119.914 0.314 0.000 2.540 122 V HA 0.278 4.397 4.120 -0.001 0.000 0.297 122 V C 1.623 177.901 176.094 0.306 0.000 1.024 122 V CA 1.361 63.844 62.300 0.304 0.000 1.105 122 V CB 0.777 32.744 31.823 0.240 0.000 0.938 122 V HN 0.502 nan 8.190 nan 0.000 0.482 123 G N 3.985 112.907 108.800 0.203 0.000 2.194 123 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.236 123 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.236 123 G C 0.174 175.146 174.900 0.121 0.000 0.987 123 G CA -0.004 45.241 45.100 0.242 0.000 0.635 123 G HN 0.551 nan 8.290 nan 0.000 0.520 124 L N 1.468 122.544 121.223 -0.244 0.000 2.479 124 L HA 0.269 4.609 4.340 -0.001 0.000 0.270 124 L C -1.486 175.226 176.870 -0.263 0.000 1.236 124 L CA -1.495 52.962 54.840 -0.637 0.000 0.823 124 L CB 0.200 41.776 42.059 -0.806 0.000 1.098 124 L HN -0.066 nan 8.230 nan 0.000 0.500 125 P HA -0.048 nan 4.420 nan 0.000 0.261 125 P C -0.990 176.269 177.300 -0.068 0.000 1.183 125 P CA 0.323 63.373 63.100 -0.082 0.000 0.761 125 P CB 0.292 31.956 31.700 -0.060 0.000 0.785 126 K N 5.940 126.292 120.400 -0.080 0.000 2.297 126 K HA 0.273 4.593 4.320 -0.001 0.000 0.286 126 K C -2.343 174.193 176.600 -0.106 0.000 1.053 126 K CA -2.093 54.139 56.287 -0.092 0.000 0.940 126 K CB 0.093 32.549 32.500 -0.074 0.000 1.019 126 K HN 0.256 nan 8.250 nan 0.000 0.475 127 P HA -0.001 nan 4.420 nan 0.000 0.269 127 P C -0.481 176.737 177.300 -0.137 0.000 1.209 127 P CA -0.073 62.924 63.100 -0.171 0.000 0.776 127 P CB 0.619 32.217 31.700 -0.170 0.000 0.876 128 D N 0.815 121.137 120.400 -0.129 0.000 2.333 128 D HA 0.059 4.698 4.640 -0.001 0.000 0.208 128 D C 0.258 176.490 176.300 -0.113 0.000 0.984 128 D CA 1.031 54.970 54.000 -0.102 0.000 0.873 128 D CB 0.300 41.048 40.800 -0.086 0.000 0.935 128 D HN 0.125 nan 8.370 nan 0.000 0.521 129 L N 0.467 121.604 121.223 -0.144 0.000 2.543 129 L HA 0.292 4.632 4.340 -0.001 0.000 0.265 129 L C -1.686 175.060 176.870 -0.206 0.000 0.945 129 L CA -0.679 54.072 54.840 -0.148 0.000 0.869 129 L CB 2.339 44.336 42.059 -0.104 0.000 1.294 129 L HN -0.357 nan 8.230 nan 0.000 0.405 130 V N 6.255 125.991 119.914 -0.297 0.000 2.326 130 V HA 0.457 4.577 4.120 -0.001 0.000 0.281 130 V C -0.036 175.955 176.094 -0.173 0.000 1.015 130 V CA -0.459 61.589 62.300 -0.420 0.000 0.823 130 V CB 1.250 32.382 31.823 -1.152 0.000 1.009 130 V HN 0.634 nan 8.190 nan 0.000 0.436 131 L N 4.958 126.153 121.223 -0.047 0.000 2.326 131 L HA 0.521 4.861 4.340 -0.001 0.000 0.278 131 L C -0.602 176.370 176.870 0.170 0.000 1.092 131 L CA -0.139 54.740 54.840 0.064 0.000 0.810 131 L CB 0.995 43.061 42.059 0.013 0.000 1.153 131 L HN 0.561 nan 8.230 nan 0.000 0.439 132 F N 4.230 124.242 119.950 0.102 0.000 2.434 132 F HA 0.460 4.987 4.527 -0.000 0.000 0.355 132 F C -0.819 174.994 175.800 0.021 0.000 1.115 132 F CA -0.776 57.274 58.000 0.084 0.000 1.010 132 F CB 0.990 40.076 39.000 0.143 0.000 1.234 132 F HN 0.154 nan 8.300 nan 0.000 0.439 133 L N 6.171 127.104 121.223 -0.483 0.000 2.295 133 L HA 0.307 4.647 4.340 -0.001 0.000 0.288 133 L C -0.044 176.603 176.870 -0.371 0.000 1.079 133 L CA 0.325 54.982 54.840 -0.306 0.000 0.830 133 L CB 0.757 42.674 42.059 -0.237 0.000 1.200 133 L HN 0.568 nan 8.230 nan 0.000 0.438 134 Q N 3.124 122.865 119.800 -0.100 0.000 2.222 134 Q HA 0.765 5.105 4.340 -0.001 0.000 0.252 134 Q C -1.168 174.832 176.000 0.000 0.000 0.926 134 Q CA -0.878 54.934 55.803 0.016 0.000 0.899 134 Q CB 2.593 31.420 28.738 0.148 0.000 1.250 134 Q HN 0.365 nan 8.270 nan 0.000 0.441 135 L N 1.277 122.512 121.223 0.021 0.000 2.565 135 L HA 0.210 4.549 4.340 -0.001 0.000 0.261 135 L C -1.480 175.410 176.870 0.034 0.000 0.932 135 L CA -0.484 54.364 54.840 0.013 0.000 0.878 135 L CB 2.180 44.231 42.059 -0.013 0.000 1.333 135 L HN 0.489 nan 8.230 nan 0.000 0.409 136 Q N 3.062 122.880 119.800 0.031 0.000 2.392 136 Q HA 0.183 4.523 4.340 -0.001 0.000 0.262 136 Q C 0.989 177.007 176.000 0.029 0.000 1.003 136 Q CA 0.082 55.907 55.803 0.037 0.000 0.888 136 Q CB 1.068 29.823 28.738 0.028 0.000 1.260 136 Q HN 0.750 nan 8.270 nan 0.000 0.435 137 L N 1.854 123.102 121.223 0.041 0.000 2.127 137 L HA -0.258 4.082 4.340 -0.001 0.000 0.211 137 L C 2.041 178.918 176.870 0.011 0.000 1.089 137 L CA 2.026 56.887 54.840 0.036 0.000 0.757 137 L CB -0.592 41.507 42.059 0.066 0.000 0.899 137 L HN 0.830 nan 8.230 nan 0.000 0.434 138 A N -0.661 122.168 122.820 0.015 0.000 1.902 138 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 138 A C 2.028 179.607 177.584 -0.009 0.000 1.181 138 A CA 2.026 54.065 52.037 0.004 0.000 0.623 138 A CB -0.546 18.460 19.000 0.009 0.000 0.818 138 A HN 0.396 nan 8.150 nan 0.000 0.443 139 D N -0.080 120.316 120.400 -0.006 0.000 2.144 139 D HA 0.003 4.643 4.640 -0.001 0.000 0.200 139 D C 2.224 178.506 176.300 -0.029 0.000 0.978 139 D CA 1.334 55.326 54.000 -0.014 0.000 0.833 139 D CB -0.370 40.426 40.800 -0.007 0.000 0.961 139 D HN 0.426 nan 8.370 nan 0.000 0.470 140 A N 1.247 124.047 122.820 -0.034 0.000 1.933 140 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 140 A C 2.328 179.849 177.584 -0.105 0.000 1.175 140 A CA 1.966 53.966 52.037 -0.062 0.000 0.628 140 A CB -0.627 18.339 19.000 -0.056 0.000 0.814 140 A HN 0.222 nan 8.150 nan 0.000 0.444 141 A N 0.149 122.909 122.820 -0.100 0.000 2.024 141 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 141 A C 1.954 179.487 177.584 -0.086 0.000 1.164 141 A CA 1.813 53.779 52.037 -0.118 0.000 0.643 141 A CB -0.431 18.527 19.000 -0.071 0.000 0.806 141 A HN 0.603 nan 8.150 nan 0.000 0.451 142 K N -0.778 119.587 120.400 -0.059 0.000 2.486 142 K HA 0.048 4.367 4.320 -0.001 0.000 0.194 142 K C 1.540 178.113 176.600 -0.046 0.000 1.033 142 K CA 0.594 56.856 56.287 -0.043 0.000 1.004 142 K CB 0.040 32.523 32.500 -0.029 0.000 0.798 142 K HN 0.361 nan 8.250 nan 0.000 0.495 143 R N 0.376 120.840 120.500 -0.061 0.000 2.317 143 R HA 0.122 4.462 4.340 -0.001 0.000 0.208 143 R C 0.344 176.608 176.300 -0.059 0.000 0.914 143 R CA 0.131 56.199 56.100 -0.053 0.000 1.060 143 R CB 0.811 31.080 30.300 -0.052 0.000 1.015 143 R HN 0.258 nan 8.270 nan 0.000 0.498 144 G N -0.508 108.247 108.800 -0.075 0.000 2.357 144 G HA2 0.272 4.231 3.960 -0.001 0.000 0.289 144 G HA3 0.272 4.231 3.960 -0.001 0.000 0.289 144 G C -1.612 173.224 174.900 -0.106 0.000 1.302 144 G CA -0.507 44.552 45.100 -0.068 0.000 0.936 144 G HN 0.160 nan 8.290 nan 0.000 0.513 145 A N -0.866 121.911 122.820 -0.073 0.000 2.248 145 A HA 0.863 5.183 4.320 -0.001 0.000 0.316 145 A C -0.214 177.325 177.584 -0.076 0.000 1.101 145 A CA -0.467 51.528 52.037 -0.070 0.000 0.875 145 A CB 0.457 19.464 19.000 0.010 0.000 1.207 145 A HN 1.068 nan 8.150 nan 0.000 0.504 146 F N 0.028 119.998 119.950 0.032 0.000 2.490 146 F HA 0.416 4.942 4.527 -0.001 0.000 0.336 146 F C 1.474 177.292 175.800 0.029 0.000 1.178 146 F CA 1.035 59.059 58.000 0.041 0.000 1.301 146 F CB 0.548 39.577 39.000 0.049 0.000 1.175 146 F HN 0.658 nan 8.300 nan 0.000 0.593 147 G N -1.109 107.871 108.800 0.299 0.000 2.557 147 G HA2 0.405 4.365 3.960 -0.001 0.000 0.292 147 G HA3 0.405 4.365 3.960 -0.001 0.000 0.292 147 G C 0.283 175.246 174.900 0.105 0.000 1.237 147 G CA 0.133 45.322 45.100 0.147 0.000 0.978 147 G HN 0.950 nan 8.290 nan 0.000 0.498 148 H N -1.106 117.990 119.070 0.044 0.000 2.586 148 H HA 0.396 4.952 4.556 -0.001 0.000 0.273 148 H C 1.041 176.344 175.328 -0.041 0.000 0.997 148 H CA 0.509 56.560 56.048 0.004 0.000 1.177 148 H CB -0.152 29.608 29.762 -0.002 0.000 1.471 148 H HN 0.572 nan 8.280 nan 0.000 0.538 149 E N 0.411 120.587 120.200 -0.040 0.000 2.391 149 E HA 0.170 4.520 4.350 -0.001 0.000 0.255 149 E C -0.034 176.465 176.600 -0.169 0.000 1.187 149 E CA -0.693 55.646 56.400 -0.101 0.000 0.941 149 E CB 1.164 30.821 29.700 -0.073 0.000 1.010 149 E HN 0.496 nan 8.360 nan 0.000 0.458 150 R N 0.325 120.628 120.500 -0.329 0.000 2.679 150 R HA -0.085 4.254 4.340 -0.001 0.000 0.268 150 R C -0.417 175.653 176.300 -0.383 0.000 1.044 150 R CA 0.415 56.199 56.100 -0.526 0.000 1.105 150 R CB 0.146 29.834 30.300 -1.019 0.000 0.989 150 R HN 0.576 nan 8.270 nan 0.000 0.447 151 Y N -1.523 118.602 120.300 -0.293 0.000 4.936 151 Y HA -0.257 4.292 4.550 -0.001 0.000 0.260 151 Y C -0.323 175.547 175.900 -0.050 0.000 0.928 151 Y CA 0.743 58.658 58.100 -0.309 0.000 1.869 151 Y CB -1.670 36.740 38.460 -0.084 0.000 1.344 151 Y HN 0.712 nan 8.280 nan 0.000 0.521 152 E N 2.096 122.319 120.200 0.039 0.000 1.979 152 E HA 0.314 4.663 4.350 -0.001 0.000 0.285 152 E C 0.093 176.424 176.600 -0.449 0.000 1.188 152 E CA 0.094 56.498 56.400 0.006 0.000 1.214 152 E CB -0.474 29.302 29.700 0.127 0.000 1.210 152 E HN 0.639 nan 8.360 nan 0.000 0.477 153 N N -2.135 116.232 118.700 -0.556 0.000 2.331 153 N HA 0.201 4.941 4.740 -0.001 0.000 0.280 153 N C 0.722 175.930 175.510 -0.503 0.000 1.155 153 N CA -0.844 51.730 53.050 -0.794 0.000 0.822 153 N CB 1.072 39.367 38.487 -0.320 0.000 1.619 153 N HN -0.007 nan 8.380 nan 0.000 0.476 154 G N 0.252 108.796 108.800 -0.426 0.000 2.422 154 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.218 154 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.218 154 G C 1.250 176.186 174.900 0.060 0.000 1.146 154 G CA 0.973 46.100 45.100 0.045 0.000 0.769 154 G HN 0.810 nan 8.290 nan 0.000 0.547 155 A N 0.235 123.076 122.820 0.034 0.000 1.902 155 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 155 A C 2.179 179.791 177.584 0.047 0.000 1.181 155 A CA 1.472 53.535 52.037 0.043 0.000 0.623 155 A CB -0.515 18.512 19.000 0.046 0.000 0.818 155 A HN 0.375 nan 8.150 nan 0.000 0.443 156 F N 0.286 120.206 119.950 -0.049 0.000 2.206 156 F HA -0.128 4.399 4.527 -0.001 0.000 0.298 156 F C 2.553 178.294 175.800 -0.097 0.000 1.090 156 F CA 1.697 59.661 58.000 -0.061 0.000 1.323 156 F CB -0.019 38.978 39.000 -0.006 0.000 1.028 156 F HN 0.181 nan 8.300 nan 0.000 0.492 157 Q N 0.319 120.217 119.800 0.164 0.000 2.124 157 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 157 Q C 2.220 178.201 176.000 -0.032 0.000 0.977 157 Q CA 1.409 57.279 55.803 0.112 0.000 0.850 157 Q CB -0.599 28.293 28.738 0.257 0.000 0.901 157 Q HN 0.495 nan 8.270 nan 0.000 0.429 158 E N 1.161 121.346 120.200 -0.024 0.000 2.106 158 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 158 E C 1.819 178.326 176.600 -0.155 0.000 0.984 158 E CA 0.775 57.144 56.400 -0.051 0.000 0.806 158 E CB 0.159 29.853 29.700 -0.010 0.000 0.750 158 E HN 0.309 nan 8.360 nan 0.000 0.458 159 R N -0.059 120.281 120.500 -0.267 0.000 2.090 159 R HA 0.020 4.360 4.340 -0.001 0.000 0.228 159 R C 2.455 178.485 176.300 -0.450 0.000 1.110 159 R CA 0.973 56.862 56.100 -0.351 0.000 0.973 159 R CB -0.267 29.762 30.300 -0.451 0.000 0.869 159 R HN 0.084 nan 8.270 nan 0.000 0.440 160 A N 1.496 123.962 122.820 -0.590 0.000 1.902 160 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 160 A C 2.090 179.459 177.584 -0.359 0.000 1.181 160 A CA 1.027 52.658 52.037 -0.676 0.000 0.623 160 A CB -0.451 17.911 19.000 -1.063 0.000 0.818 160 A HN 0.225 nan 8.150 nan 0.000 0.443 161 L N 0.136 121.264 121.223 -0.158 0.000 2.079 161 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 161 L C 2.454 179.106 176.870 -0.363 0.000 1.081 161 L CA 1.914 56.695 54.840 -0.098 0.000 0.752 161 L CB -0.501 41.497 42.059 -0.102 0.000 0.896 161 L HN 0.354 nan 8.230 nan 0.000 0.433 162 R N -1.594 118.744 120.500 -0.271 0.000 2.096 162 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 162 R C 2.291 178.480 176.300 -0.185 0.000 1.127 162 R CA 1.540 57.523 56.100 -0.195 0.000 0.968 162 R CB -1.023 29.202 30.300 -0.126 0.000 0.861 162 R HN 0.453 nan 8.270 nan 0.000 0.440 163 C N 0.068 119.221 119.300 -0.245 0.000 2.446 163 C HA -0.036 4.424 4.460 -0.001 0.000 0.277 163 C C 2.392 177.266 174.990 -0.194 0.000 1.275 163 C CA 0.197 59.073 59.018 -0.237 0.000 1.727 163 C CB -1.010 26.527 27.740 -0.338 0.000 2.010 163 C HN 0.328 nan 8.230 nan 0.000 0.486 164 F N 1.006 120.832 119.950 -0.205 0.000 2.091 164 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 164 F C 2.413 177.996 175.800 -0.363 0.000 1.103 164 F CA 2.139 59.994 58.000 -0.241 0.000 1.228 164 F CB -1.249 37.579 39.000 -0.287 0.000 0.984 164 F HN 0.457 nan 8.300 nan 0.000 0.477 165 H N -1.277 117.695 119.070 -0.163 0.000 2.387 165 H HA -0.168 4.388 4.556 -0.001 0.000 0.299 165 H C 2.182 177.370 175.328 -0.232 0.000 1.099 165 H CA 0.947 56.836 56.048 -0.265 0.000 1.315 165 H CB 0.015 29.667 29.762 -0.183 0.000 1.380 165 H HN 0.222 nan 8.280 nan 0.000 0.513 166 Q N 0.637 120.410 119.800 -0.044 0.000 2.119 166 Q HA -0.083 4.257 4.340 -0.001 0.000 0.201 166 Q C 2.478 178.440 176.000 -0.064 0.000 0.972 166 Q CA 0.809 56.574 55.803 -0.062 0.000 0.847 166 Q CB -0.155 28.547 28.738 -0.061 0.000 0.903 166 Q HN 0.547 nan 8.270 nan 0.000 0.433 167 L N -0.288 120.915 121.223 -0.033 0.000 2.201 167 L HA -0.060 4.280 4.340 -0.001 0.000 0.212 167 L C 2.259 179.093 176.870 -0.059 0.000 1.105 167 L CA 0.606 55.521 54.840 0.125 0.000 0.775 167 L CB -0.291 42.002 42.059 0.390 0.000 0.913 167 L HN 0.207 nan 8.230 nan 0.000 0.440 168 M N -0.769 118.505 119.600 -0.543 0.000 2.562 168 M HA -0.110 4.370 4.480 -0.001 0.000 0.257 168 M C 1.690 177.677 176.300 -0.521 0.000 1.099 168 M CA 1.170 55.789 55.300 -1.134 0.000 1.099 168 M CB -0.063 31.842 32.600 -1.157 0.000 1.427 168 M HN 0.085 nan 8.290 nan 0.000 0.489 169 K N -0.053 120.209 120.400 -0.230 0.000 2.486 169 K HA -0.040 4.280 4.320 -0.001 0.000 0.194 169 K C 0.310 176.916 176.600 0.010 0.000 1.033 169 K CA 0.254 56.480 56.287 -0.102 0.000 1.004 169 K CB -0.082 32.376 32.500 -0.071 0.000 0.798 169 K HN 0.137 nan 8.250 nan 0.000 0.495 170 D N 1.766 122.229 120.400 0.106 0.000 2.342 170 D HA -0.039 4.601 4.640 -0.001 0.000 0.260 170 D C 0.837 177.310 176.300 0.288 0.000 1.278 170 D CA 0.263 54.414 54.000 0.252 0.000 0.910 170 D CB 1.129 42.206 40.800 0.461 0.000 1.079 170 D HN 0.181 nan 8.370 nan 0.000 0.496 171 T N -0.539 114.130 114.554 0.192 0.000 3.160 171 T HA -0.117 4.233 4.350 -0.001 0.000 0.257 171 T C 1.594 176.397 174.700 0.172 0.000 1.147 171 T CA 0.928 63.130 62.100 0.170 0.000 1.064 171 T CB -0.301 68.629 68.868 0.103 0.000 0.949 171 T HN 0.362 nan 8.240 nan 0.000 0.526 172 T N -0.058 114.617 114.554 0.202 0.000 3.072 172 T HA 0.288 4.637 4.350 -0.001 0.000 0.266 172 T C 0.508 175.290 174.700 0.137 0.000 1.127 172 T CA -0.001 62.196 62.100 0.163 0.000 1.107 172 T CB -0.430 68.550 68.868 0.187 0.000 0.910 172 T HN 0.390 nan 8.240 nan 0.000 0.513 173 L N 1.749 123.082 121.223 0.182 0.000 2.334 173 L HA 0.492 4.832 4.340 -0.001 0.000 0.276 173 L C 0.115 176.992 176.870 0.013 0.000 1.014 173 L CA -1.101 53.761 54.840 0.036 0.000 0.815 173 L CB 1.494 43.500 42.059 -0.088 0.000 1.268 173 L HN -0.052 nan 8.230 nan 0.000 0.428 174 N N 2.062 120.699 118.700 -0.105 0.000 2.895 174 N HA 0.081 4.821 4.740 -0.001 0.000 0.277 174 N C -1.272 174.184 175.510 -0.089 0.000 1.185 174 N CA -0.313 52.707 53.050 -0.050 0.000 1.106 174 N CB -0.029 38.425 38.487 -0.056 0.000 1.422 174 N HN 0.280 nan 8.380 nan 0.000 0.521 175 W N 2.752 124.031 121.300 -0.035 0.000 2.272 175 W HA 0.365 5.025 4.660 -0.000 0.000 0.318 175 W C 0.392 176.898 176.519 -0.022 0.000 1.255 175 W CA -0.530 56.786 57.345 -0.049 0.000 1.200 175 W CB 0.889 30.313 29.460 -0.061 0.000 1.170 175 W HN -0.057 nan 8.180 nan 0.000 0.549 176 K N 4.498 125.044 120.400 0.243 0.000 2.471 176 K HA 0.388 4.708 4.320 -0.001 0.000 0.252 176 K C -0.465 176.248 176.600 0.188 0.000 0.938 176 K CA -0.981 55.402 56.287 0.160 0.000 0.796 176 K CB 1.767 34.314 32.500 0.079 0.000 1.161 176 K HN 0.266 nan 8.250 nan 0.000 0.425 177 M N 2.270 121.960 119.600 0.150 0.000 2.235 177 M HA 0.298 4.778 4.480 -0.001 0.000 0.351 177 M C 0.046 176.409 176.300 0.104 0.000 1.178 177 M CA -0.744 54.651 55.300 0.159 0.000 1.143 177 M CB 0.685 33.353 32.600 0.113 0.000 1.530 177 M HN 0.172 nan 8.290 nan 0.000 0.461 178 V N 2.066 122.037 119.914 0.096 0.000 2.540 178 V HA 0.207 4.327 4.120 -0.001 0.000 0.302 178 V C -0.379 175.733 176.094 0.030 0.000 1.035 178 V CA -1.008 61.317 62.300 0.042 0.000 0.873 178 V CB 2.063 33.895 31.823 0.016 0.000 0.992 178 V HN 0.747 nan 8.190 nan 0.000 0.428 179 D N 4.042 124.454 120.400 0.021 0.000 2.402 179 D HA 0.325 4.964 4.640 -0.001 0.000 0.235 179 D C 0.820 177.121 176.300 0.002 0.000 1.226 179 D CA -0.054 53.955 54.000 0.015 0.000 0.918 179 D CB 1.466 42.275 40.800 0.014 0.000 1.043 179 D HN 0.646 nan 8.370 nan 0.000 0.506 180 A N 2.880 125.694 122.820 -0.010 0.000 2.259 180 A HA 0.008 4.327 4.320 -0.001 0.000 0.208 180 A C 1.864 179.440 177.584 -0.013 0.000 1.201 180 A CA 0.545 52.570 52.037 -0.020 0.000 0.824 180 A CB -0.349 18.623 19.000 -0.048 0.000 0.838 180 A HN 0.516 nan 8.150 nan 0.000 0.485 181 S N -0.476 115.221 115.700 -0.005 0.000 2.527 181 S HA 0.061 4.531 4.470 -0.001 0.000 0.222 181 S C 0.886 175.485 174.600 -0.002 0.000 0.985 181 S CA 0.108 58.306 58.200 -0.003 0.000 0.921 181 S CB -0.093 63.108 63.200 0.002 0.000 0.772 181 S HN 0.545 nan 8.310 nan 0.000 0.529 182 K N 2.191 122.591 120.400 0.001 0.000 2.332 182 K HA 0.325 4.645 4.320 -0.001 0.000 0.246 182 K C 0.686 177.289 176.600 0.004 0.000 1.066 182 K CA 0.082 56.371 56.287 0.004 0.000 0.898 182 K CB 0.119 32.623 32.500 0.006 0.000 1.192 182 K HN 0.377 nan 8.250 nan 0.000 0.509 183 S N -0.385 115.320 115.700 0.007 0.000 2.584 183 S HA 0.069 4.539 4.470 -0.001 0.000 0.270 183 S C 1.424 176.033 174.600 0.016 0.000 1.346 183 S CA -0.479 57.726 58.200 0.008 0.000 1.018 183 S CB 0.218 63.424 63.200 0.010 0.000 0.899 183 S HN 0.505 nan 8.310 nan 0.000 0.542 184 I N 0.919 121.495 120.570 0.011 0.000 2.151 184 I HA -0.185 3.985 4.170 -0.001 0.000 0.243 184 I C 2.594 178.740 176.117 0.048 0.000 1.080 184 I CA 1.584 62.893 61.300 0.016 0.000 1.339 184 I CB -0.380 37.616 38.000 -0.006 0.000 1.039 184 I HN 0.685 nan 8.210 nan 0.000 0.409 185 E N 0.712 120.939 120.200 0.045 0.000 2.072 185 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 185 E C 2.284 178.945 176.600 0.101 0.000 0.985 185 E CA 1.432 57.884 56.400 0.087 0.000 0.801 185 E CB -0.307 29.425 29.700 0.055 0.000 0.750 185 E HN 0.514 nan 8.360 nan 0.000 0.452 186 A N 0.861 123.714 122.820 0.054 0.000 1.898 186 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 186 A C 2.618 180.220 177.584 0.029 0.000 1.181 186 A CA 1.356 53.413 52.037 0.033 0.000 0.620 186 A CB -0.668 18.343 19.000 0.018 0.000 0.819 186 A HN 0.132 nan 8.150 nan 0.000 0.442 187 V N -0.079 119.858 119.914 0.039 0.000 2.287 187 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 187 V C 2.524 178.645 176.094 0.044 0.000 1.053 187 V CA 2.610 64.928 62.300 0.031 0.000 1.027 187 V CB -1.070 30.769 31.823 0.027 0.000 0.646 187 V HN 0.880 nan 8.190 nan 0.000 0.447 188 H N 0.731 119.793 119.070 -0.012 0.000 2.319 188 H HA -0.225 4.331 4.556 -0.001 0.000 0.299 188 H C 2.188 177.511 175.328 -0.009 0.000 1.092 188 H CA 2.379 58.420 56.048 -0.012 0.000 1.302 188 H CB -0.126 29.630 29.762 -0.011 0.000 1.373 188 H HN 0.474 nan 8.280 nan 0.000 0.497 189 E N 0.161 120.236 120.200 -0.207 0.000 2.110 189 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 189 E C 1.698 178.196 176.600 -0.170 0.000 0.988 189 E CA 1.649 57.903 56.400 -0.243 0.000 0.804 189 E CB -0.270 29.379 29.700 -0.085 0.000 0.745 189 E HN 0.568 nan 8.360 nan 0.000 0.458 190 D N 0.010 120.353 120.400 -0.095 0.000 2.117 190 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 190 D C 2.034 178.288 176.300 -0.076 0.000 0.987 190 D CA 1.181 55.143 54.000 -0.064 0.000 0.829 190 D CB -0.209 40.573 40.800 -0.030 0.000 0.961 190 D HN 0.323 nan 8.370 nan 0.000 0.460 191 I N 0.462 120.980 120.570 -0.087 0.000 2.252 191 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 191 I C 2.630 178.679 176.117 -0.113 0.000 1.102 191 I CA 0.754 62.009 61.300 -0.075 0.000 1.385 191 I CB -0.123 37.856 38.000 -0.035 0.000 1.064 191 I HN -0.074 nan 8.210 nan 0.000 0.414 192 R N 0.714 121.083 120.500 -0.218 0.000 2.081 192 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 192 R C 2.316 178.543 176.300 -0.122 0.000 1.131 192 R CA 1.454 57.428 56.100 -0.209 0.000 0.960 192 R CB -0.130 29.933 30.300 -0.396 0.000 0.856 192 R HN 0.149 nan 8.270 nan 0.000 0.436 193 V N 1.456 121.303 119.914 -0.112 0.000 2.295 193 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 193 V C 2.388 178.451 176.094 -0.051 0.000 1.049 193 V CA 1.663 63.925 62.300 -0.064 0.000 1.024 193 V CB -0.367 31.423 31.823 -0.055 0.000 0.648 193 V HN 0.342 nan 8.190 nan 0.000 0.447 194 L N -0.274 120.918 121.223 -0.052 0.000 2.079 194 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 194 L C 2.603 179.442 176.870 -0.052 0.000 1.081 194 L CA 1.713 56.528 54.840 -0.041 0.000 0.752 194 L CB -0.607 41.432 42.059 -0.032 0.000 0.896 194 L HN 0.315 nan 8.230 nan 0.000 0.433 195 S N -0.732 114.927 115.700 -0.068 0.000 2.355 195 S HA -0.150 4.320 4.470 -0.001 0.000 0.222 195 S C 1.841 176.379 174.600 -0.103 0.000 1.031 195 S CA 0.976 59.123 58.200 -0.088 0.000 0.993 195 S CB -0.176 62.967 63.200 -0.095 0.000 0.859 195 S HN 0.402 nan 8.310 nan 0.000 0.453 196 E N 0.985 121.136 120.200 -0.081 0.000 2.118 196 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 196 E C 1.777 178.359 176.600 -0.031 0.000 0.992 196 E CA 1.258 57.627 56.400 -0.050 0.000 0.804 196 E CB -0.366 29.345 29.700 0.018 0.000 0.741 196 E HN 0.467 nan 8.360 nan 0.000 0.458 197 D N 0.391 120.773 120.400 -0.029 0.000 2.097 197 D HA -0.110 4.530 4.640 -0.001 0.000 0.195 197 D C 1.892 178.174 176.300 -0.029 0.000 0.989 197 D CA 1.690 55.678 54.000 -0.020 0.000 0.827 197 D CB -0.063 40.726 40.800 -0.018 0.000 0.966 197 D HN 0.120 nan 8.370 nan 0.000 0.456 198 A N -0.046 122.747 122.820 -0.046 0.000 1.972 198 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 198 A C 2.411 179.959 177.584 -0.060 0.000 1.169 198 A CA 1.027 53.032 52.037 -0.053 0.000 0.635 198 A CB -0.740 18.221 19.000 -0.066 0.000 0.810 198 A HN 0.381 nan 8.150 nan 0.000 0.446 199 I N -0.309 120.211 120.570 -0.083 0.000 2.179 199 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 199 I C 3.001 179.100 176.117 -0.030 0.000 1.088 199 I CA 1.014 62.260 61.300 -0.090 0.000 1.357 199 I CB -0.378 37.505 38.000 -0.196 0.000 1.051 199 I HN 0.359 nan 8.210 nan 0.000 0.409 200 A N 0.865 123.681 122.820 -0.006 0.000 1.865 200 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 200 A C 2.466 180.051 177.584 0.002 0.000 1.191 200 A CA 2.841 54.888 52.037 0.015 0.000 0.623 200 A CB -1.369 17.644 19.000 0.021 0.000 0.826 200 A HN 0.526 nan 8.150 nan 0.000 0.444 201 T N -2.497 112.053 114.554 -0.008 0.000 2.951 201 T HA 0.164 4.514 4.350 -0.001 0.000 0.268 201 T C 1.862 176.554 174.700 -0.014 0.000 1.073 201 T CA 1.526 63.621 62.100 -0.009 0.000 1.134 201 T CB -0.504 68.357 68.868 -0.011 0.000 0.884 201 T HN 0.632 nan 8.240 nan 0.000 0.479 202 A N 2.283 125.089 122.820 -0.023 0.000 1.978 202 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 202 A C 2.696 180.271 177.584 -0.016 0.000 1.170 202 A CA 2.340 54.362 52.037 -0.026 0.000 0.636 202 A CB -1.658 17.319 19.000 -0.040 0.000 0.810 202 A HN 0.791 nan 8.150 nan 0.000 0.448 203 T N -2.405 112.144 114.554 -0.009 0.000 3.077 203 T HA -0.069 4.281 4.350 -0.001 0.000 0.269 203 T C 1.261 175.961 174.700 -0.001 0.000 1.146 203 T CA 1.518 63.617 62.100 -0.002 0.000 1.091 203 T CB -0.293 68.579 68.868 0.006 0.000 0.892 203 T HN 0.671 nan 8.240 nan 0.000 0.533 204 E N 0.665 120.864 120.200 -0.003 0.000 2.276 204 E HA 0.215 4.565 4.350 -0.001 0.000 0.193 204 E C 1.033 177.632 176.600 -0.001 0.000 0.983 204 E CA 0.581 56.981 56.400 -0.000 0.000 0.861 204 E CB 0.283 29.983 29.700 0.000 0.000 0.817 204 E HN 0.706 nan 8.360 nan 0.000 0.485 205 K N 2.037 122.435 120.400 -0.003 0.000 2.328 205 K HA 0.462 4.782 4.320 -0.001 0.000 0.246 205 K C -2.942 173.656 176.600 -0.004 0.000 0.955 205 K CA -2.124 54.162 56.287 -0.002 0.000 0.817 205 K CB 0.443 32.942 32.500 -0.002 0.000 1.208 205 K HN -0.223 nan 8.250 nan 0.000 0.432 206 P HA 0.184 nan 4.420 nan 0.000 0.272 206 P C -0.206 177.091 177.300 -0.006 0.000 1.223 206 P CA -0.736 62.363 63.100 -0.001 0.000 0.784 206 P CB 0.352 32.055 31.700 0.005 0.000 0.923 207 L N 1.945 123.162 121.223 -0.009 0.000 2.559 207 L HA 0.273 4.613 4.340 -0.001 0.000 0.274 207 L C 0.764 177.627 176.870 -0.011 0.000 1.205 207 L CA 0.792 55.621 54.840 -0.018 0.000 0.907 207 L CB -0.745 41.304 42.059 -0.017 0.000 1.153 207 L HN 0.496 nan 8.230 nan 0.000 0.490 208 G N 4.181 112.970 108.800 -0.018 0.000 2.557 208 G HA2 0.385 4.345 3.960 -0.001 0.000 0.292 208 G HA3 0.385 4.345 3.960 -0.001 0.000 0.292 208 G C -0.896 173.996 174.900 -0.013 0.000 1.237 208 G CA -0.597 44.498 45.100 -0.009 0.000 0.978 208 G HN 0.721 nan 8.290 nan 0.000 0.498 209 E N -0.804 119.396 120.200 0.001 0.000 2.171 209 E HA 0.290 4.640 4.350 -0.001 0.000 0.271 209 E C -0.870 175.720 176.600 -0.017 0.000 0.916 209 E CA -0.777 55.625 56.400 0.004 0.000 0.774 209 E CB 2.460 32.188 29.700 0.047 0.000 1.128 209 E HN 0.253 nan 8.360 nan 0.000 0.403 210 L N 3.662 124.830 121.223 -0.092 0.000 2.416 210 L HA 0.062 4.402 4.340 -0.001 0.000 0.272 210 L C -0.323 176.552 176.870 0.008 0.000 1.161 210 L CA 0.342 55.055 54.840 -0.213 0.000 0.845 210 L CB -0.110 41.650 42.059 -0.497 0.000 1.119 210 L HN 0.714 nan 8.230 nan 0.000 0.464 211 W N 4.246 125.585 121.300 0.065 0.000 5.271 211 W HA -0.281 4.379 4.660 -0.000 0.000 0.364 211 W C 0.431 176.984 176.519 0.056 0.000 1.342 211 W CA 1.007 58.393 57.345 0.068 0.000 0.899 211 W CB -1.795 27.698 29.460 0.055 0.000 2.450 211 W HN 0.743 nan 8.180 nan 0.000 1.508 212 K N 0.000 120.536 120.400 0.227 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.378 56.287 0.152 0.000 0.838 212 K CB 0.000 32.578 32.500 0.131 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543