REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nwy_1_A DATA FIRST_RESID 27 DATA SEQUENCE LSGYSRVLLK LGGEMFGGGQ VGLDPDVVAQ VARQIADVVR GGVQIAVVIG DATA SEQUENCE GGNFXXXAQL QQLGMERTRS DYMGMLGTVM NSLALQDFLE KEGIVTRVQT DATA SEQUENCE AITMGQVAEP YLPLRAVRHL EKGRVVIFGA GMGLPYFSTD TTAAQRALEI DATA SEQUENCE GADVVLMAKA VDGVFAEXXX XXPEAELLTA VSHREVLDRG LRVADATAFS DATA SEQUENCE LCMDNGMPIL VFNLLTDGNI ARAVRGEKIG TLVTT 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.822 176.870 -0.081 0.000 1.165 27 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 27 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 28 S N 1.267 116.897 115.700 -0.117 0.000 2.288 28 S HA 0.678 5.148 4.470 0.001 0.000 0.191 28 S C 0.541 174.999 174.600 -0.237 0.000 1.028 28 S CA 0.895 58.992 58.200 -0.171 0.000 1.030 28 S CB -0.192 62.887 63.200 -0.202 0.000 0.932 28 S HN 1.675 nan 8.310 nan 0.000 0.463 29 G N -0.267 108.287 108.800 -0.411 0.000 2.781 29 G HA2 -0.150 3.810 3.960 0.001 0.000 0.683 29 G HA3 -0.150 3.810 3.960 0.001 0.000 0.683 29 G C -1.282 173.278 174.900 -0.567 0.000 1.390 29 G CA -0.344 44.487 45.100 -0.448 0.000 0.850 29 G HN 0.504 nan 8.290 nan 0.000 0.557 30 Y N 0.151 120.437 120.300 -0.023 0.000 2.364 30 Y HA 0.606 5.157 4.550 0.001 0.000 0.340 30 Y C 1.532 177.427 175.900 -0.008 0.000 0.975 30 Y CA -0.080 58.011 58.100 -0.015 0.000 1.089 30 Y CB 2.281 40.730 38.460 -0.018 0.000 1.192 30 Y HN 0.528 nan 8.280 nan 0.000 0.454 31 S N 1.856 117.627 115.700 0.119 0.000 2.356 31 S HA -0.091 4.380 4.470 0.001 0.000 0.223 31 S C 0.632 175.285 174.600 0.089 0.000 1.032 31 S CA 1.083 59.329 58.200 0.078 0.000 1.005 31 S CB -0.006 63.227 63.200 0.054 0.000 0.867 31 S HN 0.607 nan 8.310 nan 0.000 0.449 32 R N 0.475 121.040 120.500 0.109 0.000 2.564 32 R HA 0.513 4.853 4.340 0.001 0.000 0.284 32 R C -1.524 174.819 176.300 0.070 0.000 1.031 32 R CA -0.449 55.700 56.100 0.083 0.000 0.904 32 R CB 1.676 32.019 30.300 0.072 0.000 1.199 32 R HN 0.151 nan 8.270 nan 0.000 0.443 33 V N 1.597 121.536 119.914 0.042 0.000 3.040 33 V HA 0.698 4.819 4.120 0.001 0.000 0.312 33 V C -1.467 174.645 176.094 0.031 0.000 1.115 33 V CA -1.088 61.209 62.300 -0.006 0.000 0.998 33 V CB 2.085 33.872 31.823 -0.059 0.000 1.042 33 V HN 0.765 nan 8.190 nan 0.000 0.433 34 L N 3.052 124.291 121.223 0.025 0.000 2.325 34 L HA 0.718 5.059 4.340 0.001 0.000 0.281 34 L C -0.983 175.926 176.870 0.065 0.000 1.004 34 L CA -0.735 54.147 54.840 0.071 0.000 0.823 34 L CB 1.478 43.595 42.059 0.096 0.000 1.236 34 L HN 0.874 nan 8.230 nan 0.000 0.415 35 L N 5.758 127.034 121.223 0.088 0.000 2.295 35 L HA 0.502 4.843 4.340 0.001 0.000 0.285 35 L C -0.673 176.258 176.870 0.103 0.000 1.035 35 L CA 0.054 54.963 54.840 0.115 0.000 0.806 35 L CB 1.024 43.163 42.059 0.134 0.000 1.214 35 L HN 0.517 nan 8.230 nan 0.000 0.426 36 K N 6.163 126.621 120.400 0.096 0.000 2.206 36 K HA 0.566 4.886 4.320 0.001 0.000 0.264 36 K C -1.829 174.793 176.600 0.037 0.000 0.967 36 K CA -0.527 55.795 56.287 0.060 0.000 0.844 36 K CB 1.000 33.531 32.500 0.053 0.000 1.099 36 K HN 0.751 nan 8.250 nan 0.000 0.441 37 L N 2.308 123.534 121.223 0.004 0.000 2.386 37 L HA 0.447 4.787 4.340 0.001 0.000 0.271 37 L C 0.613 177.442 176.870 -0.067 0.000 0.993 37 L CA -1.293 53.535 54.840 -0.020 0.000 0.819 37 L CB 2.041 44.100 42.059 0.000 0.000 1.294 37 L HN 0.733 nan 8.230 nan 0.000 0.414 38 G N 0.582 109.351 108.800 -0.052 0.000 2.442 38 G HA2 0.342 4.302 3.960 0.001 0.000 0.249 38 G HA3 0.342 4.302 3.960 0.001 0.000 0.249 38 G C 0.937 175.770 174.900 -0.111 0.000 1.263 38 G CA 0.172 45.234 45.100 -0.063 0.000 0.846 38 G HN 0.867 nan 8.290 nan 0.000 0.555 39 G N 1.054 109.771 108.800 -0.137 0.000 2.422 39 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 39 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 39 G C 1.379 176.221 174.900 -0.097 0.000 1.146 39 G CA 1.023 46.010 45.100 -0.189 0.000 0.769 39 G HN 0.680 nan 8.290 nan 0.000 0.547 40 E N -0.422 119.742 120.200 -0.059 0.000 2.171 40 E HA -0.153 4.197 4.350 0.001 0.000 0.197 40 E C 2.275 178.871 176.600 -0.006 0.000 0.997 40 E CA 0.933 57.306 56.400 -0.044 0.000 0.810 40 E CB -0.224 29.453 29.700 -0.037 0.000 0.738 40 E HN 0.496 nan 8.360 nan 0.000 0.467 41 M N -0.203 119.418 119.600 0.034 0.000 2.144 41 M HA -0.206 4.275 4.480 0.001 0.000 0.260 41 M C 1.232 177.621 176.300 0.148 0.000 1.067 41 M CA 1.487 56.835 55.300 0.081 0.000 1.095 41 M CB -0.021 32.645 32.600 0.111 0.000 1.365 41 M HN 0.088 nan 8.290 nan 0.000 0.406 42 F N -0.008 119.871 119.950 -0.117 0.000 2.365 42 F HA 0.025 4.553 4.527 0.001 0.000 0.300 42 F C 2.346 178.046 175.800 -0.168 0.000 1.090 42 F CA 1.327 59.243 58.000 -0.140 0.000 1.408 42 F CB -0.906 38.017 39.000 -0.127 0.000 1.060 42 F HN 0.262 nan 8.300 nan 0.000 0.534 43 G N -1.035 107.751 108.800 -0.023 0.000 3.126 43 G HA2 0.189 4.149 3.960 0.001 0.000 0.224 43 G HA3 0.189 4.149 3.960 0.001 0.000 0.224 43 G C 1.012 175.866 174.900 -0.076 0.000 1.142 43 G CA 0.179 45.219 45.100 -0.099 0.000 0.759 43 G HN 0.435 nan 8.290 nan 0.000 0.550 44 G N 0.545 109.310 108.800 -0.057 0.000 2.138 44 G HA2 0.395 4.355 3.960 0.001 0.000 0.263 44 G HA3 0.395 4.355 3.960 0.001 0.000 0.263 44 G C 0.525 175.397 174.900 -0.047 0.000 1.103 44 G CA 0.385 45.457 45.100 -0.047 0.000 1.014 44 G HN 0.541 nan 8.290 nan 0.000 0.418 45 G N 2.761 111.537 108.800 -0.041 0.000 4.782 45 G HA2 0.529 4.489 3.960 0.001 0.000 0.327 45 G HA3 0.529 4.489 3.960 0.001 0.000 0.327 45 G C -0.000 174.876 174.900 -0.040 0.000 1.466 45 G CA -0.428 44.648 45.100 -0.040 0.000 1.017 45 G HN 0.634 nan 8.290 nan 0.000 0.543 46 Q N -0.042 119.729 119.800 -0.050 0.000 2.528 46 Q HA 0.505 4.846 4.340 0.001 0.000 0.289 46 Q C -0.695 175.263 176.000 -0.069 0.000 1.091 46 Q CA -1.027 54.748 55.803 -0.046 0.000 0.797 46 Q CB 2.664 31.380 28.738 -0.036 0.000 1.466 46 Q HN 0.086 nan 8.270 nan 0.000 0.436 47 V N 0.779 120.659 119.914 -0.057 0.000 2.715 47 V HA 0.468 4.588 4.120 0.001 0.000 0.299 47 V C 0.902 176.924 176.094 -0.120 0.000 1.054 47 V CA 1.326 63.577 62.300 -0.081 0.000 1.077 47 V CB 0.233 32.047 31.823 -0.015 0.000 0.972 47 V HN 1.050 nan 8.190 nan 0.000 0.484 48 G N 3.793 112.409 108.800 -0.308 0.000 2.499 48 G HA2 -0.176 3.784 3.960 0.001 0.000 0.232 48 G HA3 -0.176 3.784 3.960 0.001 0.000 0.232 48 G C -0.874 173.803 174.900 -0.372 0.000 1.251 48 G CA -0.318 44.547 45.100 -0.392 0.000 0.917 48 G HN 0.741 nan 8.290 nan 0.000 0.580 49 L N 1.158 122.314 121.223 -0.110 0.000 2.305 49 L HA 0.442 4.782 4.340 0.001 0.000 0.284 49 L C -0.399 176.440 176.870 -0.052 0.000 1.013 49 L CA -0.717 54.094 54.840 -0.048 0.000 0.819 49 L CB 1.772 43.890 42.059 0.099 0.000 1.227 49 L HN 0.630 nan 8.230 nan 0.000 0.417 50 D N 5.698 126.032 120.400 -0.109 0.000 2.316 50 D HA 0.166 4.807 4.640 0.001 0.000 0.245 50 D C -1.692 174.488 176.300 -0.201 0.000 1.171 50 D CA -1.752 52.175 54.000 -0.122 0.000 0.856 50 D CB 1.961 42.685 40.800 -0.127 0.000 1.090 50 D HN 0.238 nan 8.370 nan 0.000 0.476 51 P HA -0.063 nan 4.420 nan 0.000 0.221 51 P C 0.663 177.812 177.300 -0.251 0.000 1.150 51 P CA 0.552 63.563 63.100 -0.150 0.000 0.800 51 P CB 0.726 32.505 31.700 0.131 0.000 0.787 52 D N -0.015 120.289 120.400 -0.160 0.000 2.084 52 D HA -0.091 4.550 4.640 0.001 0.000 0.196 52 D C 2.197 178.356 176.300 -0.235 0.000 0.985 52 D CA 1.016 54.929 54.000 -0.145 0.000 0.826 52 D CB -0.750 39.999 40.800 -0.085 0.000 0.978 52 D HN -0.042 nan 8.370 nan 0.000 0.456 53 V N 1.350 121.107 119.914 -0.262 0.000 2.282 53 V HA -0.237 3.883 4.120 0.001 0.000 0.249 53 V C 2.766 178.563 176.094 -0.494 0.000 1.057 53 V CA 1.263 63.380 62.300 -0.305 0.000 1.032 53 V CB -0.632 31.027 31.823 -0.274 0.000 0.645 53 V HN 0.040 nan 8.190 nan 0.000 0.447 54 V N 0.235 119.699 119.914 -0.750 0.000 2.343 54 V HA -0.262 3.859 4.120 0.001 0.000 0.247 54 V C 2.684 178.298 176.094 -0.799 0.000 1.051 54 V CA 2.011 63.685 62.300 -1.042 0.000 1.036 54 V CB -1.184 29.860 31.823 -1.298 0.000 0.654 54 V HN 0.574 nan 8.190 nan 0.000 0.451 55 A N -0.806 121.581 122.820 -0.723 0.000 1.933 55 A HA -0.266 4.054 4.320 0.001 0.000 0.218 55 A C 2.187 179.695 177.584 -0.127 0.000 1.175 55 A CA 1.788 53.686 52.037 -0.231 0.000 0.628 55 A CB -0.428 18.570 19.000 -0.004 0.000 0.814 55 A HN 0.631 nan 8.150 nan 0.000 0.444 56 Q N -0.534 119.167 119.800 -0.165 0.000 2.084 56 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 56 Q C 2.140 178.092 176.000 -0.080 0.000 0.978 56 Q CA 1.624 57.367 55.803 -0.099 0.000 0.844 56 Q CB -0.358 28.320 28.738 -0.100 0.000 0.898 56 Q HN 0.496 nan 8.270 nan 0.000 0.426 57 V N 1.024 120.856 119.914 -0.137 0.000 2.295 57 V HA -0.286 3.835 4.120 0.001 0.000 0.246 57 V C 2.313 178.400 176.094 -0.011 0.000 1.049 57 V CA 1.789 64.052 62.300 -0.063 0.000 1.024 57 V CB -1.046 30.723 31.823 -0.090 0.000 0.648 57 V HN 0.410 nan 8.190 nan 0.000 0.447 58 A N 0.816 123.615 122.820 -0.036 0.000 1.892 58 A HA -0.328 3.992 4.320 0.001 0.000 0.218 58 A C 2.299 179.907 177.584 0.039 0.000 1.188 58 A CA 2.623 54.679 52.037 0.031 0.000 0.631 58 A CB -0.606 18.439 19.000 0.075 0.000 0.822 58 A HN 0.542 nan 8.150 nan 0.000 0.447 59 R N -0.493 120.023 120.500 0.026 0.000 2.073 59 R HA -0.147 4.194 4.340 0.001 0.000 0.234 59 R C 2.125 178.445 176.300 0.033 0.000 1.134 59 R CA 2.099 58.217 56.100 0.029 0.000 0.952 59 R CB -0.606 29.707 30.300 0.021 0.000 0.850 59 R HN 0.502 nan 8.270 nan 0.000 0.433 60 Q N 0.415 120.237 119.800 0.036 0.000 2.096 60 Q HA -0.124 4.217 4.340 0.001 0.000 0.204 60 Q C 2.316 178.352 176.000 0.060 0.000 0.982 60 Q CA 1.854 57.690 55.803 0.055 0.000 0.850 60 Q CB -0.297 28.488 28.738 0.078 0.000 0.901 60 Q HN 0.493 nan 8.270 nan 0.000 0.422 61 I N 0.490 121.096 120.570 0.060 0.000 2.315 61 I HA -0.223 3.948 4.170 0.001 0.000 0.248 61 I C 2.232 178.376 176.117 0.045 0.000 1.117 61 I CA 0.958 62.294 61.300 0.060 0.000 1.404 61 I CB -0.390 37.649 38.000 0.066 0.000 1.071 61 I HN 0.056 nan 8.210 nan 0.000 0.419 62 A N 0.072 122.916 122.820 0.041 0.000 2.015 62 A HA -0.241 4.079 4.320 0.001 0.000 0.219 62 A C 1.958 179.559 177.584 0.029 0.000 1.163 62 A CA 1.807 53.864 52.037 0.033 0.000 0.646 62 A CB -0.495 18.524 19.000 0.033 0.000 0.806 62 A HN 0.329 nan 8.150 nan 0.000 0.448 63 D N -0.149 120.270 120.400 0.031 0.000 2.097 63 D HA -0.116 4.524 4.640 0.001 0.000 0.195 63 D C 2.028 178.343 176.300 0.025 0.000 0.989 63 D CA 1.529 55.546 54.000 0.027 0.000 0.827 63 D CB -0.131 40.687 40.800 0.031 0.000 0.966 63 D HN 0.193 nan 8.370 nan 0.000 0.456 64 V N 0.773 120.704 119.914 0.028 0.000 2.343 64 V HA -0.210 3.911 4.120 0.001 0.000 0.247 64 V C 2.693 178.802 176.094 0.025 0.000 1.051 64 V CA 1.783 64.098 62.300 0.025 0.000 1.036 64 V CB -0.780 31.059 31.823 0.028 0.000 0.654 64 V HN 0.250 nan 8.190 nan 0.000 0.451 65 V N -1.239 118.690 119.914 0.025 0.000 2.548 65 V HA -0.093 4.027 4.120 0.001 0.000 0.249 65 V C 2.502 178.608 176.094 0.019 0.000 1.055 65 V CA 1.438 63.751 62.300 0.022 0.000 1.065 65 V CB -0.736 31.099 31.823 0.021 0.000 0.681 65 V HN 0.337 nan 8.190 nan 0.000 0.462 66 R N 1.193 121.704 120.500 0.018 0.000 2.091 66 R HA -0.080 4.261 4.340 0.001 0.000 0.238 66 R C 2.281 178.590 176.300 0.014 0.000 1.136 66 R CA 1.719 57.828 56.100 0.015 0.000 0.959 66 R CB -1.203 29.107 30.300 0.015 0.000 0.856 66 R HN 0.657 nan 8.270 nan 0.000 0.437 67 G N -0.937 107.872 108.800 0.015 0.000 2.776 67 G HA2 0.050 4.010 3.960 0.001 0.000 0.209 67 G HA3 0.050 4.010 3.960 0.001 0.000 0.209 67 G C 0.793 175.702 174.900 0.015 0.000 1.145 67 G CA 0.609 45.717 45.100 0.014 0.000 0.791 67 G HN 0.524 nan 8.290 nan 0.000 0.530 68 G N -1.473 107.337 108.800 0.017 0.000 2.137 68 G HA2 -0.204 3.756 3.960 0.001 0.000 0.237 68 G HA3 -0.204 3.756 3.960 0.001 0.000 0.237 68 G C 0.061 174.976 174.900 0.024 0.000 1.002 68 G CA 0.104 45.215 45.100 0.018 0.000 0.702 68 G HN 0.709 nan 8.290 nan 0.000 0.515 69 V N 0.533 120.464 119.914 0.029 0.000 2.472 69 V HA 0.461 4.582 4.120 0.001 0.000 0.290 69 V C 0.612 176.728 176.094 0.038 0.000 1.037 69 V CA -0.651 61.673 62.300 0.039 0.000 0.908 69 V CB 1.782 33.633 31.823 0.048 0.000 0.985 69 V HN 0.422 nan 8.190 nan 0.000 0.454 70 Q N 3.566 123.392 119.800 0.044 0.000 2.286 70 Q HA 0.606 4.947 4.340 0.001 0.000 0.257 70 Q C -0.678 175.348 176.000 0.044 0.000 0.941 70 Q CA -0.024 55.805 55.803 0.043 0.000 0.912 70 Q CB 1.952 30.719 28.738 0.048 0.000 1.192 70 Q HN 0.687 nan 8.270 nan 0.000 0.410 71 I N 1.195 121.787 120.570 0.037 0.000 2.534 71 I HA 0.643 4.814 4.170 0.001 0.000 0.288 71 I C -1.531 174.602 176.117 0.026 0.000 1.077 71 I CA -0.575 60.748 61.300 0.037 0.000 1.051 71 I CB 1.329 39.350 38.000 0.036 0.000 1.234 71 I HN 0.686 nan 8.210 nan 0.000 0.425 72 A N 6.807 129.654 122.820 0.046 0.000 2.340 72 A HA 0.868 5.188 4.320 0.001 0.000 0.331 72 A C -1.316 176.305 177.584 0.061 0.000 1.140 72 A CA -0.525 51.523 52.037 0.017 0.000 0.801 72 A CB 1.682 20.747 19.000 0.108 0.000 1.234 72 A HN 0.490 nan 8.150 nan 0.000 0.469 73 V N 1.268 121.199 119.914 0.027 0.000 2.680 73 V HA 0.594 4.714 4.120 0.001 0.000 0.309 73 V C -0.626 175.532 176.094 0.107 0.000 1.052 73 V CA -0.608 61.735 62.300 0.071 0.000 0.908 73 V CB 1.747 33.605 31.823 0.058 0.000 1.001 73 V HN 0.634 nan 8.190 nan 0.000 0.431 74 V N 5.494 125.470 119.914 0.103 0.000 2.409 74 V HA 0.526 4.646 4.120 0.001 0.000 0.290 74 V C -0.424 175.675 176.094 0.008 0.000 1.017 74 V CA -0.199 62.155 62.300 0.090 0.000 0.841 74 V CB 1.526 33.410 31.823 0.101 0.000 1.003 74 V HN 0.716 nan 8.190 nan 0.000 0.426 75 I N 3.436 123.978 120.570 -0.047 0.000 2.525 75 I HA 0.709 4.880 4.170 0.001 0.000 0.301 75 I C 1.108 177.155 176.117 -0.117 0.000 0.992 75 I CA -0.262 60.942 61.300 -0.160 0.000 1.162 75 I CB 1.661 39.437 38.000 -0.374 0.000 1.332 75 I HN 0.626 nan 8.210 nan 0.000 0.458 76 G N 1.881 110.604 108.800 -0.129 0.000 2.508 76 G HA2 0.480 4.440 3.960 0.001 0.000 0.278 76 G HA3 0.480 4.440 3.960 0.001 0.000 0.278 76 G C 0.479 175.333 174.900 -0.076 0.000 1.389 76 G CA -0.158 44.896 45.100 -0.077 0.000 1.050 76 G HN 0.863 nan 8.290 nan 0.000 0.522 77 G N -1.785 107.005 108.800 -0.017 0.000 4.165 77 G HA2 0.381 4.341 3.960 0.001 0.000 0.287 77 G HA3 0.381 4.341 3.960 0.001 0.000 0.287 77 G C 0.998 175.943 174.900 0.075 0.000 1.019 77 G CA 0.950 46.087 45.100 0.061 0.000 0.806 77 G HN 0.974 nan 8.290 nan 0.000 0.447 78 G N 1.634 110.435 108.800 0.002 0.000 2.679 78 G HA2 -0.126 3.834 3.960 0.001 0.000 0.212 78 G HA3 -0.126 3.834 3.960 0.001 0.000 0.212 78 G C 1.434 176.311 174.900 -0.037 0.000 1.137 78 G CA 0.919 46.017 45.100 -0.004 0.000 0.787 78 G HN 0.488 nan 8.290 nan 0.000 0.534 79 N N 0.010 118.637 118.700 -0.122 0.000 2.494 79 N HA 0.041 4.781 4.740 0.001 0.000 0.182 79 N C 0.217 175.487 175.510 -0.400 0.000 1.076 79 N CA 0.100 52.981 53.050 -0.281 0.000 0.908 79 N CB -0.166 38.097 38.487 -0.373 0.000 0.967 79 N HN 0.293 nan 8.380 nan 0.000 0.449 85 Q N 0.107 119.903 119.800 -0.005 0.000 2.424 85 Q HA 0.162 4.503 4.340 0.001 0.000 0.204 85 Q C 1.070 177.068 176.000 -0.003 0.000 0.933 85 Q CA 0.684 56.484 55.803 -0.004 0.000 0.929 85 Q CB -0.185 28.553 28.738 -0.000 0.000 1.037 85 Q HN 0.675 nan 8.270 nan 0.000 0.511 86 L N 0.683 121.904 121.223 -0.003 0.000 2.141 86 L HA -0.175 4.166 4.340 0.001 0.000 0.209 86 L C 2.561 179.426 176.870 -0.008 0.000 1.094 86 L CA 1.233 56.072 54.840 -0.003 0.000 0.763 86 L CB -0.350 41.708 42.059 -0.001 0.000 0.908 86 L HN 0.316 nan 8.230 nan 0.000 0.437 87 Q N -0.586 119.206 119.800 -0.015 0.000 2.079 87 Q HA -0.233 4.107 4.340 0.001 0.000 0.200 87 Q C 2.184 178.178 176.000 -0.010 0.000 0.974 87 Q CA 0.974 56.767 55.803 -0.018 0.000 0.840 87 Q CB -0.233 28.489 28.738 -0.026 0.000 0.898 87 Q HN 0.462 nan 8.270 nan 0.000 0.430 88 Q N 1.056 120.851 119.800 -0.008 0.000 2.112 88 Q HA -0.159 4.181 4.340 0.001 0.000 0.206 88 Q C 1.176 177.175 176.000 -0.003 0.000 0.987 88 Q CA 1.218 57.018 55.803 -0.005 0.000 0.858 88 Q CB -0.008 28.728 28.738 -0.004 0.000 0.905 88 Q HN 0.431 nan 8.270 nan 0.000 0.420 89 L N -3.830 117.392 121.223 -0.002 0.000 2.959 89 L HA 0.615 4.956 4.340 0.001 0.000 0.236 89 L C 0.670 177.540 176.870 0.000 0.000 1.296 89 L CA 0.141 54.980 54.840 -0.000 0.000 1.047 89 L CB 0.856 42.915 42.059 0.001 0.000 1.395 89 L HN 0.171 nan 8.230 nan 0.000 0.492 90 G N 0.552 109.352 108.800 -0.001 0.000 2.424 90 G HA2 -0.266 3.694 3.960 0.001 0.000 0.207 90 G HA3 -0.266 3.694 3.960 0.001 0.000 0.207 90 G C 0.183 175.082 174.900 -0.001 0.000 1.061 90 G CA 0.037 45.137 45.100 0.000 0.000 0.657 90 G HN 0.428 nan 8.290 nan 0.000 0.508 91 M N 2.412 122.009 119.600 -0.004 0.000 2.248 91 M HA 0.356 4.837 4.480 0.001 0.000 0.345 91 M C 0.324 176.614 176.300 -0.016 0.000 1.243 91 M CA 0.010 55.306 55.300 -0.007 0.000 1.090 91 M CB 0.433 33.028 32.600 -0.009 0.000 1.683 91 M HN 0.227 nan 8.290 nan 0.000 0.450 92 E N 3.580 123.771 120.200 -0.015 0.000 2.413 92 E HA -0.059 4.292 4.350 0.001 0.000 0.263 92 E C 0.684 177.242 176.600 -0.070 0.000 1.015 92 E CA 0.140 56.525 56.400 -0.024 0.000 0.916 92 E CB 0.595 30.290 29.700 -0.009 0.000 0.947 92 E HN 0.643 nan 8.360 nan 0.000 0.440 93 R N 2.259 122.704 120.500 -0.091 0.000 2.091 93 R HA -0.150 4.190 4.340 0.001 0.000 0.238 93 R C 1.864 177.964 176.300 -0.333 0.000 1.136 93 R CA 1.844 57.828 56.100 -0.194 0.000 0.959 93 R CB -0.451 29.727 30.300 -0.204 0.000 0.856 93 R HN 0.508 nan 8.270 nan 0.000 0.437 94 T N 0.341 114.700 114.554 -0.325 0.000 2.665 94 T HA -0.195 4.156 4.350 0.001 0.000 0.268 94 T C 1.880 176.306 174.700 -0.457 0.000 1.035 94 T CA 1.904 63.741 62.100 -0.440 0.000 1.151 94 T CB -0.133 68.611 68.868 -0.206 0.000 0.862 94 T HN 0.366 nan 8.240 nan 0.000 0.438 95 R N 0.010 120.405 120.500 -0.174 0.000 2.115 95 R HA 0.015 4.355 4.340 0.001 0.000 0.226 95 R C 2.731 179.003 176.300 -0.046 0.000 1.100 95 R CA 1.514 57.605 56.100 -0.014 0.000 0.980 95 R CB -0.470 29.856 30.300 0.043 0.000 0.875 95 R HN 0.268 nan 8.270 nan 0.000 0.445 96 S N 0.388 116.025 115.700 -0.105 0.000 2.382 96 S HA -0.132 4.338 4.470 0.001 0.000 0.228 96 S C 1.174 175.704 174.600 -0.117 0.000 1.027 96 S CA 1.619 59.767 58.200 -0.086 0.000 0.991 96 S CB -0.231 62.912 63.200 -0.094 0.000 0.823 96 S HN 0.377 nan 8.310 nan 0.000 0.469 97 D N 0.067 120.322 120.400 -0.242 0.000 2.117 97 D HA -0.056 4.584 4.640 0.001 0.000 0.197 97 D C 1.639 177.847 176.300 -0.154 0.000 0.987 97 D CA 1.293 55.134 54.000 -0.266 0.000 0.829 97 D CB -0.454 40.073 40.800 -0.456 0.000 0.961 97 D HN 0.614 nan 8.370 nan 0.000 0.460 98 Y N 0.282 120.550 120.300 -0.053 0.000 2.224 98 Y HA -0.166 4.384 4.550 0.001 0.000 0.289 98 Y C 2.611 178.496 175.900 -0.025 0.000 1.146 98 Y CA 0.434 58.516 58.100 -0.031 0.000 1.182 98 Y CB -0.220 38.226 38.460 -0.024 0.000 0.983 98 Y HN -0.073 nan 8.280 nan 0.000 0.524 99 M N -0.230 119.438 119.600 0.113 0.000 2.073 99 M HA -0.219 4.262 4.480 0.001 0.000 0.258 99 M C 2.604 178.933 176.300 0.049 0.000 1.070 99 M CA 1.928 57.265 55.300 0.061 0.000 1.103 99 M CB -1.033 31.589 32.600 0.038 0.000 1.321 99 M HN 0.429 nan 8.290 nan 0.000 0.405 100 G N 0.023 108.845 108.800 0.035 0.000 2.469 100 G HA2 -0.247 3.714 3.960 0.001 0.000 0.219 100 G HA3 -0.247 3.714 3.960 0.001 0.000 0.219 100 G C 1.512 176.441 174.900 0.047 0.000 1.150 100 G CA 0.938 46.062 45.100 0.040 0.000 0.763 100 G HN 0.353 nan 8.290 nan 0.000 0.561 101 M N -0.204 119.429 119.600 0.055 0.000 2.080 101 M HA -0.029 4.452 4.480 0.001 0.000 0.260 101 M C 2.588 178.917 176.300 0.048 0.000 1.068 101 M CA 1.238 56.577 55.300 0.064 0.000 1.109 101 M CB -0.365 32.304 32.600 0.115 0.000 1.342 101 M HN 0.189 nan 8.290 nan 0.000 0.405 102 L N -0.924 120.322 121.223 0.039 0.000 2.083 102 L HA -0.114 4.227 4.340 0.001 0.000 0.209 102 L C 2.655 179.506 176.870 -0.032 0.000 1.083 102 L CA 1.294 56.133 54.840 -0.003 0.000 0.752 102 L CB -1.283 40.762 42.059 -0.023 0.000 0.899 102 L HN 0.406 nan 8.230 nan 0.000 0.433 103 G N -0.187 108.611 108.800 -0.004 0.000 2.442 103 G HA2 -0.312 3.648 3.960 0.001 0.000 0.219 103 G HA3 -0.312 3.648 3.960 0.001 0.000 0.219 103 G C 1.727 176.699 174.900 0.119 0.000 1.141 103 G CA 1.414 46.550 45.100 0.059 0.000 0.763 103 G HN 0.466 nan 8.290 nan 0.000 0.554 104 T N -1.112 113.482 114.554 0.067 0.000 2.915 104 T HA -0.040 4.310 4.350 0.001 0.000 0.269 104 T C 2.219 176.942 174.700 0.038 0.000 1.071 104 T CA 1.424 63.544 62.100 0.034 0.000 1.132 104 T CB -0.213 68.664 68.868 0.014 0.000 0.878 104 T HN 0.042 nan 8.240 nan 0.000 0.479 105 V N 0.903 120.839 119.914 0.036 0.000 2.535 105 V HA 0.074 4.195 4.120 0.001 0.000 0.246 105 V C 2.761 178.883 176.094 0.046 0.000 1.045 105 V CA 1.392 63.715 62.300 0.038 0.000 1.058 105 V CB -0.631 31.206 31.823 0.024 0.000 0.689 105 V HN 0.417 nan 8.190 nan 0.000 0.461 106 M N 0.223 119.838 119.600 0.025 0.000 2.117 106 M HA -0.166 4.315 4.480 0.001 0.000 0.262 106 M C 2.167 178.578 176.300 0.187 0.000 1.065 106 M CA 1.657 56.983 55.300 0.043 0.000 1.114 106 M CB -0.459 32.050 32.600 -0.151 0.000 1.361 106 M HN 0.368 nan 8.290 nan 0.000 0.408 107 N N -0.019 118.815 118.700 0.224 0.000 2.142 107 N HA -0.089 4.651 4.740 0.001 0.000 0.186 107 N C 1.738 177.365 175.510 0.195 0.000 1.023 107 N CA 1.482 54.667 53.050 0.226 0.000 0.852 107 N CB -0.404 38.051 38.487 -0.054 0.000 0.998 107 N HN 0.223 nan 8.380 nan 0.000 0.424 108 S N 1.222 116.986 115.700 0.107 0.000 2.356 108 S HA -0.003 4.468 4.470 0.001 0.000 0.223 108 S C 2.128 176.809 174.600 0.135 0.000 1.032 108 S CA 0.689 58.950 58.200 0.102 0.000 1.005 108 S CB -0.299 62.941 63.200 0.065 0.000 0.867 108 S HN 0.257 nan 8.310 nan 0.000 0.449 109 L N 1.106 122.404 121.223 0.125 0.000 2.046 109 L HA -0.147 4.193 4.340 0.001 0.000 0.208 109 L C 2.822 179.796 176.870 0.172 0.000 1.077 109 L CA 1.189 56.100 54.840 0.118 0.000 0.747 109 L CB -0.772 41.339 42.059 0.087 0.000 0.896 109 L HN 0.335 nan 8.230 nan 0.000 0.432 110 A N -0.005 122.961 122.820 0.244 0.000 1.877 110 A HA -0.227 4.093 4.320 0.001 0.000 0.216 110 A C 2.200 180.027 177.584 0.405 0.000 1.186 110 A CA 1.647 53.888 52.037 0.338 0.000 0.620 110 A CB -0.671 18.546 19.000 0.362 0.000 0.822 110 A HN 0.311 nan 8.150 nan 0.000 0.443 111 L N -0.029 121.404 121.223 0.350 0.000 2.093 111 L HA -0.182 4.158 4.340 0.001 0.000 0.208 111 L C 2.580 179.590 176.870 0.232 0.000 1.085 111 L CA 2.588 57.605 54.840 0.294 0.000 0.755 111 L CB -0.803 41.463 42.059 0.344 0.000 0.904 111 L HN 0.653 nan 8.230 nan 0.000 0.435 112 Q N -0.692 119.212 119.800 0.174 0.000 2.077 112 Q HA -0.313 4.028 4.340 0.001 0.000 0.206 112 Q C 1.957 178.012 176.000 0.093 0.000 0.989 112 Q CA 2.477 58.341 55.803 0.101 0.000 0.853 112 Q CB -0.311 28.466 28.738 0.065 0.000 0.907 112 Q HN 0.650 nan 8.270 nan 0.000 0.418 113 D N -0.981 119.482 120.400 0.106 0.000 2.104 113 D HA -0.175 4.466 4.640 0.001 0.000 0.194 113 D C 1.484 177.762 176.300 -0.035 0.000 0.994 113 D CA 1.538 55.544 54.000 0.011 0.000 0.830 113 D CB -0.152 40.632 40.800 -0.026 0.000 0.959 113 D HN 0.328 nan 8.370 nan 0.000 0.452 114 F N -0.054 119.901 119.950 0.008 0.000 2.234 114 F HA 0.017 4.544 4.527 0.001 0.000 0.299 114 F C 2.089 177.887 175.800 -0.005 0.000 1.087 114 F CA 0.550 58.546 58.000 -0.007 0.000 1.340 114 F CB -0.160 38.824 39.000 -0.027 0.000 1.031 114 F HN 0.024 nan 8.300 nan 0.000 0.500 115 L N -0.429 120.894 121.223 0.166 0.000 2.072 115 L HA -0.174 4.167 4.340 0.001 0.000 0.205 115 L C 2.284 179.180 176.870 0.043 0.000 1.079 115 L CA 1.309 56.204 54.840 0.092 0.000 0.752 115 L CB -0.590 41.513 42.059 0.074 0.000 0.906 115 L HN 0.092 nan 8.230 nan 0.000 0.436 116 E N 0.097 120.310 120.200 0.022 0.000 2.118 116 E HA -0.264 4.086 4.350 0.001 0.000 0.195 116 E C 2.160 178.750 176.600 -0.018 0.000 0.992 116 E CA 1.188 57.584 56.400 -0.007 0.000 0.804 116 E CB -0.012 29.675 29.700 -0.022 0.000 0.741 116 E HN 0.376 nan 8.360 nan 0.000 0.458 117 K N 0.593 120.974 120.400 -0.032 0.000 2.103 117 K HA -0.184 4.136 4.320 0.001 0.000 0.207 117 K C 1.759 178.355 176.600 -0.006 0.000 1.048 117 K CA 1.043 57.306 56.287 -0.040 0.000 0.930 117 K CB -0.021 32.431 32.500 -0.080 0.000 0.716 117 K HN -0.030 nan 8.250 nan 0.000 0.444 118 E N -0.449 119.763 120.200 0.019 0.000 2.463 118 E HA -0.003 4.348 4.350 0.001 0.000 0.191 118 E C 0.523 177.132 176.600 0.015 0.000 1.083 118 E CA 0.448 56.863 56.400 0.025 0.000 0.872 118 E CB 0.083 29.810 29.700 0.044 0.000 0.966 118 E HN 0.427 nan 8.360 nan 0.000 0.491 119 G N 0.493 109.296 108.800 0.005 0.000 2.155 119 G HA2 -0.242 3.719 3.960 0.001 0.000 0.257 119 G HA3 -0.242 3.719 3.960 0.001 0.000 0.257 119 G C 0.084 174.985 174.900 0.002 0.000 0.983 119 G CA 0.305 45.405 45.100 0.001 0.000 0.676 119 G HN 0.224 nan 8.290 nan 0.000 0.528 120 I N 1.286 121.860 120.570 0.007 0.000 2.315 120 I HA 0.355 4.526 4.170 0.001 0.000 0.291 120 I C 0.909 177.022 176.117 -0.006 0.000 1.006 120 I CA -1.289 60.014 61.300 0.005 0.000 1.265 120 I CB 1.182 39.191 38.000 0.015 0.000 1.387 120 I HN -0.135 nan 8.210 nan 0.000 0.475 121 V N 6.169 126.073 119.914 -0.017 0.000 2.470 121 V HA 0.268 4.388 4.120 0.001 0.000 0.276 121 V C 0.667 176.728 176.094 -0.054 0.000 1.040 121 V CA 0.061 62.338 62.300 -0.038 0.000 1.008 121 V CB 1.009 32.806 31.823 -0.044 0.000 0.990 121 V HN 0.932 nan 8.190 nan 0.000 0.477 122 T N 6.136 120.651 114.554 -0.064 0.000 2.886 122 T HA 0.612 4.962 4.350 0.001 0.000 0.292 122 T C -0.702 173.931 174.700 -0.113 0.000 1.012 122 T CA -1.008 61.045 62.100 -0.078 0.000 0.982 122 T CB 1.600 70.450 68.868 -0.031 0.000 1.018 122 T HN 0.511 nan 8.240 nan 0.000 0.451 123 R N 2.710 123.114 120.500 -0.159 0.000 2.589 123 R HA 0.680 5.020 4.340 0.001 0.000 0.293 123 R C -0.970 175.275 176.300 -0.091 0.000 0.963 123 R CA -0.787 55.218 56.100 -0.158 0.000 0.905 123 R CB 1.944 32.056 30.300 -0.314 0.000 1.144 123 R HN 0.584 nan 8.270 nan 0.000 0.459 124 V N 3.206 123.098 119.914 -0.036 0.000 2.417 124 V HA 0.360 4.480 4.120 0.001 0.000 0.291 124 V C -0.024 176.103 176.094 0.055 0.000 1.024 124 V CA -0.775 61.522 62.300 -0.005 0.000 0.861 124 V CB 1.648 33.486 31.823 0.025 0.000 0.985 124 V HN 0.556 nan 8.190 nan 0.000 0.436 125 Q N 2.433 122.296 119.800 0.105 0.000 2.333 125 Q HA 0.609 4.950 4.340 0.001 0.000 0.267 125 Q C -0.258 175.921 176.000 0.299 0.000 1.012 125 Q CA -0.608 55.343 55.803 0.247 0.000 0.824 125 Q CB 2.581 31.562 28.738 0.406 0.000 1.290 125 Q HN 0.903 nan 8.270 nan 0.000 0.449 126 T N -1.978 112.712 114.554 0.227 0.000 2.859 126 T HA 0.580 4.930 4.350 0.001 0.000 0.281 126 T C 0.838 175.627 174.700 0.148 0.000 1.005 126 T CA -0.325 61.872 62.100 0.162 0.000 1.025 126 T CB 1.712 70.640 68.868 0.099 0.000 0.977 126 T HN 0.594 nan 8.240 nan 0.000 0.458 127 A N 2.983 125.831 122.820 0.047 0.000 1.858 127 A HA 0.191 4.512 4.320 0.001 0.000 0.216 127 A C 1.037 178.641 177.584 0.033 0.000 1.190 127 A CA 0.713 52.727 52.037 -0.038 0.000 0.617 127 A CB -0.869 18.053 19.000 -0.130 0.000 0.827 127 A HN 0.863 nan 8.150 nan 0.000 0.443 128 I N 1.271 121.860 120.570 0.032 0.000 2.396 128 I HA 0.118 4.288 4.170 0.001 0.000 0.289 128 I C 0.087 176.229 176.117 0.042 0.000 1.056 128 I CA -0.189 61.128 61.300 0.029 0.000 1.365 128 I CB 1.161 39.164 38.000 0.005 0.000 1.407 128 I HN -0.033 nan 8.210 nan 0.000 0.509 129 T N 7.962 122.544 114.554 0.046 0.000 2.908 129 T HA 0.125 4.475 4.350 0.001 0.000 0.301 129 T C 0.502 175.219 174.700 0.028 0.000 1.019 129 T CA 0.523 62.651 62.100 0.048 0.000 1.152 129 T CB 0.101 68.994 68.868 0.042 0.000 0.966 129 T HN 0.492 nan 8.240 nan 0.000 0.540 130 M N 3.292 122.911 119.600 0.033 0.000 3.200 130 M HA 0.259 4.740 4.480 0.001 0.000 0.335 130 M C 1.397 177.710 176.300 0.022 0.000 1.446 130 M CA -0.504 54.808 55.300 0.020 0.000 0.691 130 M CB 0.496 33.107 32.600 0.019 0.000 1.409 130 M HN 0.970 nan 8.290 nan 0.000 0.488 131 G N 2.042 110.855 108.800 0.022 0.000 2.693 131 G HA2 -0.363 3.598 3.960 0.001 0.000 0.354 131 G HA3 -0.363 3.598 3.960 0.001 0.000 0.354 131 G C 0.812 175.724 174.900 0.020 0.000 1.207 131 G CA 1.246 46.357 45.100 0.019 0.000 0.958 131 G HN 0.660 nan 8.290 nan 0.000 0.560 132 Q N 0.911 120.720 119.800 0.014 0.000 2.403 132 Q HA 0.169 4.510 4.340 0.001 0.000 0.203 132 Q C 2.596 178.605 176.000 0.014 0.000 0.932 132 Q CA 1.593 57.404 55.803 0.013 0.000 0.945 132 Q CB -0.272 28.471 28.738 0.009 0.000 1.045 132 Q HN 1.245 nan 8.270 nan 0.000 0.511 133 V N -0.862 119.062 119.914 0.016 0.000 2.788 133 V HA 0.395 4.515 4.120 0.001 0.000 0.251 133 V C 0.648 176.757 176.094 0.025 0.000 1.068 133 V CA 1.180 63.490 62.300 0.017 0.000 1.090 133 V CB 0.165 31.996 31.823 0.012 0.000 0.710 133 V HN 0.434 nan 8.190 nan 0.000 0.467 134 A N -1.018 121.821 122.820 0.033 0.000 2.515 134 A HA 0.554 4.874 4.320 0.001 0.000 0.292 134 A C -0.837 176.782 177.584 0.058 0.000 1.065 134 A CA -0.711 51.353 52.037 0.044 0.000 0.641 134 A CB 0.473 19.505 19.000 0.053 0.000 1.306 134 A HN 0.384 nan 8.150 nan 0.000 0.441 135 E N 0.885 121.129 120.200 0.074 0.000 2.390 135 E HA 0.388 4.738 4.350 0.001 0.000 0.261 135 E C -2.303 174.366 176.600 0.115 0.000 1.076 135 E CA -1.420 55.035 56.400 0.092 0.000 0.905 135 E CB 0.440 30.209 29.700 0.115 0.000 0.984 135 E HN 0.360 nan 8.360 nan 0.000 0.427 136 P HA -0.068 nan 4.420 nan 0.000 0.272 136 P C -1.025 176.383 177.300 0.181 0.000 1.223 136 P CA -0.026 63.149 63.100 0.126 0.000 0.784 136 P CB 0.249 31.997 31.700 0.081 0.000 0.923 137 Y N 3.056 123.411 120.300 0.091 0.000 2.496 137 Y HA 0.362 4.913 4.550 0.001 0.000 0.334 137 Y C -0.760 175.183 175.900 0.071 0.000 1.080 137 Y CA 0.235 58.404 58.100 0.114 0.000 1.355 137 Y CB -0.060 38.437 38.460 0.061 0.000 1.193 137 Y HN 0.116 nan 8.280 nan 0.000 0.523 138 L N 10.362 131.302 121.223 -0.471 0.000 2.564 138 L HA 0.295 4.635 4.340 0.001 0.000 0.259 138 L C -1.948 174.685 176.870 -0.395 0.000 1.101 138 L CA -1.706 52.906 54.840 -0.379 0.000 0.900 138 L CB 1.570 43.541 42.059 -0.146 0.000 1.110 138 L HN 0.453 nan 8.230 nan 0.000 0.468 139 P HA -0.146 nan 4.420 nan 0.000 0.216 139 P C 1.774 178.998 177.300 -0.127 0.000 1.154 139 P CA 1.551 64.468 63.100 -0.305 0.000 0.865 139 P CB 0.377 31.916 31.700 -0.269 0.000 0.789 140 L N -1.536 119.606 121.223 -0.135 0.000 2.156 140 L HA -0.072 4.268 4.340 0.001 0.000 0.208 140 L C 2.736 179.537 176.870 -0.116 0.000 1.095 140 L CA 1.191 55.974 54.840 -0.095 0.000 0.770 140 L CB -0.531 41.477 42.059 -0.084 0.000 0.914 140 L HN -0.077 nan 8.230 nan 0.000 0.439 141 R N 0.394 120.801 120.500 -0.155 0.000 2.119 141 R HA -0.029 4.311 4.340 0.001 0.000 0.222 141 R C 2.380 178.477 176.300 -0.339 0.000 1.088 141 R CA 1.021 56.968 56.100 -0.255 0.000 0.984 141 R CB -0.089 30.077 30.300 -0.224 0.000 0.884 141 R HN 0.258 nan 8.270 nan 0.000 0.447 142 A N 0.670 123.416 122.820 -0.123 0.000 1.902 142 A HA -0.149 4.171 4.320 0.001 0.000 0.217 142 A C 2.194 179.791 177.584 0.022 0.000 1.181 142 A CA 1.778 53.831 52.037 0.025 0.000 0.623 142 A CB -0.846 18.318 19.000 0.273 0.000 0.818 142 A HN 0.337 nan 8.150 nan 0.000 0.443 143 V N -2.203 117.714 119.914 0.005 0.000 2.548 143 V HA -0.007 4.113 4.120 0.001 0.000 0.249 143 V C 2.606 178.694 176.094 -0.010 0.000 1.055 143 V CA 2.177 64.490 62.300 0.020 0.000 1.065 143 V CB -1.591 30.246 31.823 0.022 0.000 0.681 143 V HN 0.630 nan 8.190 nan 0.000 0.462 144 R N -0.440 120.013 120.500 -0.079 0.000 2.105 144 R HA -0.195 4.145 4.340 0.001 0.000 0.239 144 R C 2.145 178.435 176.300 -0.016 0.000 1.135 144 R CA 2.178 58.229 56.100 -0.081 0.000 0.967 144 R CB -1.965 28.246 30.300 -0.147 0.000 0.861 144 R HN 0.834 nan 8.270 nan 0.000 0.442 145 H N 0.664 119.733 119.070 -0.002 0.000 2.321 145 H HA 0.081 4.637 4.556 0.001 0.000 0.300 145 H C 2.252 177.575 175.328 -0.007 0.000 1.087 145 H CA 1.577 57.619 56.048 -0.009 0.000 1.319 145 H CB -0.372 29.376 29.762 -0.023 0.000 1.379 145 H HN 0.346 nan 8.280 nan 0.000 0.501 146 L N 0.503 121.803 121.223 0.128 0.000 2.042 146 L HA -0.179 4.161 4.340 0.001 0.000 0.210 146 L C 2.405 179.308 176.870 0.056 0.000 1.076 146 L CA 1.328 56.212 54.840 0.073 0.000 0.749 146 L CB -0.386 41.711 42.059 0.063 0.000 0.893 146 L HN 0.297 nan 8.230 nan 0.000 0.432 147 E N 0.395 120.624 120.200 0.049 0.000 2.077 147 E HA -0.223 4.127 4.350 0.001 0.000 0.193 147 E C 1.895 178.518 176.600 0.038 0.000 0.989 147 E CA 1.089 57.510 56.400 0.036 0.000 0.800 147 E CB -0.036 29.678 29.700 0.024 0.000 0.746 147 E HN 0.409 nan 8.360 nan 0.000 0.452 148 K N -0.379 120.052 120.400 0.052 0.000 2.574 148 K HA -0.021 4.299 4.320 0.001 0.000 0.193 148 K C 0.927 177.549 176.600 0.037 0.000 1.035 148 K CA 0.488 56.804 56.287 0.048 0.000 0.982 148 K CB 0.150 32.693 32.500 0.071 0.000 0.795 148 K HN 0.298 nan 8.250 nan 0.000 0.491 149 G N 1.852 110.674 108.800 0.036 0.000 2.141 149 G HA2 -0.296 3.664 3.960 0.001 0.000 0.242 149 G HA3 -0.296 3.664 3.960 0.001 0.000 0.242 149 G C -0.246 174.664 174.900 0.017 0.000 0.982 149 G CA -0.152 44.963 45.100 0.025 0.000 0.662 149 G HN 0.293 nan 8.290 nan 0.000 0.527 150 R N -0.487 120.025 120.500 0.019 0.000 2.500 150 R HA 0.571 4.911 4.340 0.001 0.000 0.275 150 R C 0.198 176.492 176.300 -0.009 0.000 1.051 150 R CA -0.686 55.406 56.100 -0.012 0.000 1.088 150 R CB 1.441 31.707 30.300 -0.057 0.000 1.063 150 R HN 0.057 nan 8.270 nan 0.000 0.511 151 V N 2.705 122.602 119.914 -0.028 0.000 2.498 151 V HA 0.143 4.263 4.120 0.001 0.000 0.279 151 V C 0.108 176.156 176.094 -0.076 0.000 1.048 151 V CA -0.432 61.849 62.300 -0.032 0.000 0.967 151 V CB 1.518 33.333 31.823 -0.014 0.000 0.988 151 V HN 0.425 nan 8.190 nan 0.000 0.473 152 V N 6.691 126.536 119.914 -0.115 0.000 2.435 152 V HA 0.493 4.613 4.120 0.001 0.000 0.290 152 V C -0.089 175.803 176.094 -0.338 0.000 1.030 152 V CA -0.444 61.709 62.300 -0.245 0.000 0.881 152 V CB 1.644 33.258 31.823 -0.349 0.000 0.983 152 V HN 0.642 nan 8.190 nan 0.000 0.445 153 I N 4.691 125.088 120.570 -0.288 0.000 2.378 153 I HA 0.440 4.610 4.170 0.001 0.000 0.291 153 I C -0.955 175.029 176.117 -0.221 0.000 0.992 153 I CA -0.259 60.920 61.300 -0.202 0.000 1.154 153 I CB 1.421 39.396 38.000 -0.042 0.000 1.315 153 I HN 0.387 nan 8.210 nan 0.000 0.448 154 F N 4.088 124.081 119.950 0.071 0.000 2.405 154 F HA 0.626 5.153 4.527 0.001 0.000 0.355 154 F C 0.863 176.671 175.800 0.013 0.000 1.121 154 F CA -0.653 57.384 58.000 0.062 0.000 1.112 154 F CB 1.477 40.507 39.000 0.051 0.000 1.126 154 F HN 0.394 nan 8.300 nan 0.000 0.481 155 G N 0.977 109.898 108.800 0.201 0.000 2.568 155 G HA2 0.579 4.539 3.960 0.001 0.000 0.313 155 G HA3 0.579 4.539 3.960 0.001 0.000 0.313 155 G C -0.197 174.740 174.900 0.062 0.000 1.227 155 G CA -0.584 44.576 45.100 0.100 0.000 0.979 155 G HN 1.222 nan 8.290 nan 0.000 0.486 156 A N -1.204 121.641 122.820 0.041 0.000 2.996 156 A HA 0.281 4.601 4.320 0.001 0.000 0.257 156 A C 2.154 179.746 177.584 0.014 0.000 1.394 156 A CA 1.463 53.520 52.037 0.034 0.000 0.820 156 A CB -1.540 17.482 19.000 0.036 0.000 1.054 156 A HN 3.017 nan 8.150 nan 0.000 0.619 157 G N -1.012 107.789 108.800 0.002 0.000 2.672 157 G HA2 -0.304 3.657 3.960 0.001 0.000 0.324 157 G HA3 -0.304 3.657 3.960 0.001 0.000 0.324 157 G C 0.834 175.674 174.900 -0.099 0.000 1.286 157 G CA 1.182 46.268 45.100 -0.023 0.000 1.004 157 G HN 1.352 nan 8.290 nan 0.000 0.548 158 M N 1.726 121.273 119.600 -0.088 0.000 2.404 158 M HA 0.385 4.865 4.480 0.001 0.000 0.271 158 M C 1.653 177.918 176.300 -0.058 0.000 1.128 158 M CA 0.965 56.165 55.300 -0.166 0.000 0.982 158 M CB 0.661 33.111 32.600 -0.250 0.000 1.445 158 M HN 1.943 nan 8.290 nan 0.000 0.495 159 G N 1.712 110.526 108.800 0.023 0.000 2.143 159 G HA2 -0.237 3.724 3.960 0.001 0.000 0.248 159 G HA3 -0.237 3.724 3.960 0.001 0.000 0.248 159 G C -0.260 174.751 174.900 0.186 0.000 0.991 159 G CA -0.073 45.080 45.100 0.089 0.000 0.689 159 G HN 0.442 nan 8.290 nan 0.000 0.522 160 L N 0.185 121.533 121.223 0.209 0.000 2.470 160 L HA 0.427 4.767 4.340 0.001 0.000 0.268 160 L C -2.266 174.712 176.870 0.180 0.000 0.964 160 L CA -2.261 52.734 54.840 0.258 0.000 0.839 160 L CB 2.648 44.911 42.059 0.340 0.000 1.276 160 L HN -0.121 nan 8.230 nan 0.000 0.403 161 P HA 0.177 nan 4.420 nan 0.000 0.271 161 P C -0.576 176.650 177.300 -0.123 0.000 1.233 161 P CA 0.305 63.262 63.100 -0.240 0.000 0.789 161 P CB 0.251 31.634 31.700 -0.528 0.000 0.951 162 Y N -4.033 116.143 120.300 -0.207 0.000 4.884 162 Y HA -0.232 4.318 4.550 0.001 0.000 0.276 162 Y C 0.349 176.045 175.900 -0.341 0.000 0.915 162 Y CA 0.356 58.283 58.100 -0.289 0.000 1.768 162 Y CB -2.578 35.660 38.460 -0.370 0.000 1.172 162 Y HN 0.193 nan 8.280 nan 0.000 0.470 163 F N 1.390 121.369 119.950 0.048 0.000 2.404 163 F HA 0.458 4.985 4.527 0.001 0.000 0.339 163 F C 0.936 176.732 175.800 -0.006 0.000 1.105 163 F CA -0.403 57.612 58.000 0.024 0.000 1.087 163 F CB 1.092 40.097 39.000 0.009 0.000 1.143 163 F HN -0.020 nan 8.300 nan 0.000 0.491 164 S N 0.818 116.643 115.700 0.210 0.000 2.632 164 S HA 0.166 4.636 4.470 0.001 0.000 0.267 164 S C 0.911 175.562 174.600 0.084 0.000 1.276 164 S CA -0.531 57.732 58.200 0.105 0.000 0.998 164 S CB 1.339 64.592 63.200 0.088 0.000 0.953 164 S HN 0.669 nan 8.310 nan 0.000 0.547 165 T N 1.311 115.890 114.554 0.043 0.000 2.746 165 T HA -0.099 4.252 4.350 0.001 0.000 0.267 165 T C 1.094 175.810 174.700 0.026 0.000 1.039 165 T CA 1.687 63.801 62.100 0.022 0.000 1.142 165 T CB -0.693 68.177 68.868 0.004 0.000 0.866 165 T HN 0.667 nan 8.240 nan 0.000 0.444 166 D N 1.234 121.658 120.400 0.039 0.000 2.126 166 D HA -0.107 4.534 4.640 0.001 0.000 0.190 166 D C 2.343 178.669 176.300 0.043 0.000 1.001 166 D CA 1.562 55.591 54.000 0.049 0.000 0.841 166 D CB -0.719 40.122 40.800 0.068 0.000 0.949 166 D HN 0.347 nan 8.370 nan 0.000 0.446 167 T N -0.054 114.534 114.554 0.056 0.000 2.788 167 T HA -0.109 4.241 4.350 0.001 0.000 0.268 167 T C 2.027 176.691 174.700 -0.060 0.000 1.044 167 T CA 1.650 63.767 62.100 0.027 0.000 1.139 167 T CB -0.546 68.389 68.868 0.112 0.000 0.867 167 T HN 0.149 nan 8.240 nan 0.000 0.454 168 T N 2.092 116.611 114.554 -0.059 0.000 2.684 168 T HA -0.083 4.267 4.350 0.001 0.000 0.267 168 T C 2.427 177.071 174.700 -0.094 0.000 1.036 168 T CA 1.292 63.322 62.100 -0.117 0.000 1.148 168 T CB -0.666 68.153 68.868 -0.081 0.000 0.863 168 T HN 0.451 nan 8.240 nan 0.000 0.436 169 A N 1.641 124.443 122.820 -0.030 0.000 1.892 169 A HA -0.016 4.305 4.320 0.001 0.000 0.218 169 A C 2.654 180.232 177.584 -0.011 0.000 1.188 169 A CA 2.286 54.326 52.037 0.004 0.000 0.631 169 A CB -1.343 17.675 19.000 0.031 0.000 0.822 169 A HN 0.537 nan 8.150 nan 0.000 0.447 170 A N -1.258 121.549 122.820 -0.020 0.000 1.859 170 A HA -0.283 4.037 4.320 0.001 0.000 0.217 170 A C 2.242 179.787 177.584 -0.065 0.000 1.198 170 A CA 2.084 54.101 52.037 -0.033 0.000 0.629 170 A CB -0.732 18.247 19.000 -0.035 0.000 0.830 170 A HN 0.565 nan 8.150 nan 0.000 0.446 171 Q N -0.563 119.172 119.800 -0.109 0.000 2.061 171 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 171 Q C 2.315 178.235 176.000 -0.132 0.000 0.984 171 Q CA 2.023 57.740 55.803 -0.142 0.000 0.846 171 Q CB -0.196 28.409 28.738 -0.222 0.000 0.902 171 Q HN 0.576 nan 8.270 nan 0.000 0.421 172 R N 0.255 120.655 120.500 -0.167 0.000 2.070 172 R HA -0.080 4.261 4.340 0.001 0.000 0.233 172 R C 2.355 178.628 176.300 -0.045 0.000 1.137 172 R CA 1.679 57.661 56.100 -0.198 0.000 0.945 172 R CB -1.031 29.087 30.300 -0.303 0.000 0.845 172 R HN 0.374 nan 8.270 nan 0.000 0.430 173 A N 0.748 123.573 122.820 0.009 0.000 1.896 173 A HA -0.256 4.064 4.320 0.001 0.000 0.220 173 A C 2.199 179.794 177.584 0.018 0.000 1.206 173 A CA 2.010 54.069 52.037 0.037 0.000 0.647 173 A CB -0.970 18.044 19.000 0.023 0.000 0.828 173 A HN 0.277 nan 8.150 nan 0.000 0.455 174 L N -0.963 120.253 121.223 -0.011 0.000 2.017 174 L HA -0.205 4.135 4.340 0.001 0.000 0.208 174 L C 2.729 179.595 176.870 -0.007 0.000 1.073 174 L CA 1.713 56.544 54.840 -0.015 0.000 0.745 174 L CB -0.586 41.452 42.059 -0.037 0.000 0.894 174 L HN 0.443 nan 8.230 nan 0.000 0.432 175 E N 0.386 120.578 120.200 -0.013 0.000 2.077 175 E HA -0.211 4.139 4.350 0.001 0.000 0.193 175 E C 2.037 178.645 176.600 0.013 0.000 0.989 175 E CA 1.716 58.114 56.400 -0.004 0.000 0.800 175 E CB -0.133 29.574 29.700 0.011 0.000 0.746 175 E HN 0.673 nan 8.360 nan 0.000 0.452 176 I N -2.600 117.998 120.570 0.047 0.000 3.735 176 I HA 0.269 4.439 4.170 0.001 0.000 0.310 176 I C 0.963 177.117 176.117 0.062 0.000 1.270 176 I CA 0.505 61.855 61.300 0.083 0.000 1.207 176 I CB -0.190 37.919 38.000 0.183 0.000 1.013 176 I HN 0.011 nan 8.210 nan 0.000 0.452 177 G N 1.948 110.773 108.800 0.041 0.000 2.295 177 G HA2 -0.212 3.748 3.960 0.001 0.000 0.287 177 G HA3 -0.212 3.748 3.960 0.001 0.000 0.287 177 G C 0.383 175.312 174.900 0.049 0.000 1.055 177 G CA 0.156 45.278 45.100 0.036 0.000 0.922 177 G HN 0.982 nan 8.290 nan 0.000 0.503 178 A N -0.539 122.313 122.820 0.054 0.000 2.425 178 A HA 0.534 4.854 4.320 0.001 0.000 0.242 178 A C 1.288 178.906 177.584 0.056 0.000 1.077 178 A CA 0.630 52.701 52.037 0.056 0.000 0.781 178 A CB 0.404 19.433 19.000 0.049 0.000 1.020 178 A HN 0.296 nan 8.150 nan 0.000 0.494 179 D N -0.635 119.811 120.400 0.077 0.000 2.249 179 D HA 0.142 4.782 4.640 0.001 0.000 0.205 179 D C 0.408 176.745 176.300 0.061 0.000 0.962 179 D CA 1.495 55.576 54.000 0.135 0.000 0.860 179 D CB 0.077 41.058 40.800 0.301 0.000 0.955 179 D HN 0.361 nan 8.370 nan 0.000 0.505 180 V N -1.037 118.825 119.914 -0.087 0.000 3.242 180 V HA 0.367 4.487 4.120 0.001 0.000 0.298 180 V C -0.514 175.512 176.094 -0.114 0.000 1.352 180 V CA -1.182 61.010 62.300 -0.179 0.000 1.052 180 V CB 2.545 34.056 31.823 -0.520 0.000 1.101 180 V HN -0.324 nan 8.190 nan 0.000 0.446 181 V N 2.634 122.507 119.914 -0.068 0.000 2.328 181 V HA 0.429 4.549 4.120 0.001 0.000 0.278 181 V C -0.208 175.885 176.094 -0.002 0.000 1.021 181 V CA -0.302 61.990 62.300 -0.013 0.000 0.838 181 V CB 1.116 32.955 31.823 0.026 0.000 0.999 181 V HN 0.659 nan 8.190 nan 0.000 0.447 182 L N 5.919 127.154 121.223 0.021 0.000 2.283 182 L HA 0.418 4.758 4.340 0.001 0.000 0.287 182 L C 0.275 177.284 176.870 0.231 0.000 1.073 182 L CA -0.098 54.817 54.840 0.124 0.000 0.822 182 L CB 0.572 42.697 42.059 0.109 0.000 1.186 182 L HN 0.475 nan 8.230 nan 0.000 0.436 183 M N 3.721 123.456 119.600 0.225 0.000 2.497 183 M HA 0.220 4.701 4.480 0.001 0.000 0.336 183 M C 0.445 176.751 176.300 0.010 0.000 1.378 183 M CA -0.306 55.068 55.300 0.124 0.000 1.375 183 M CB 0.664 33.318 32.600 0.090 0.000 1.337 183 M HN 0.632 nan 8.290 nan 0.000 0.461 184 A N 4.007 126.769 122.820 -0.097 0.000 2.537 184 A HA 0.230 4.550 4.320 0.001 0.000 0.260 184 A C 0.303 177.705 177.584 -0.304 0.000 1.082 184 A CA 0.527 52.286 52.037 -0.462 0.000 0.765 184 A CB -0.064 18.784 19.000 -0.253 0.000 1.019 184 A HN 0.701 nan 8.150 nan 0.000 0.507 185 K N 1.071 121.243 120.400 -0.381 0.000 2.372 185 K HA 0.772 5.092 4.320 0.001 0.000 0.251 185 K C 0.591 177.086 176.600 -0.175 0.000 1.055 185 K CA 0.138 56.311 56.287 -0.190 0.000 0.879 185 K CB 1.670 34.102 32.500 -0.114 0.000 1.384 185 K HN 0.542 nan 8.250 nan 0.000 0.465 186 A N -0.046 122.721 122.820 -0.089 0.000 2.288 186 A HA 0.302 4.623 4.320 0.001 0.000 0.216 186 A C -0.358 177.213 177.584 -0.021 0.000 1.199 186 A CA 0.134 52.136 52.037 -0.058 0.000 0.891 186 A CB 0.272 19.248 19.000 -0.039 0.000 0.923 186 A HN 0.179 nan 8.150 nan 0.000 0.500 187 V N -0.124 119.791 119.914 0.001 0.000 2.769 187 V HA 0.248 4.368 4.120 0.001 0.000 0.312 187 V C 0.549 176.680 176.094 0.063 0.000 1.058 187 V CA -0.594 61.744 62.300 0.064 0.000 0.952 187 V CB 1.576 33.468 31.823 0.115 0.000 1.019 187 V HN 0.239 nan 8.190 nan 0.000 0.445 188 D N 1.486 121.953 120.400 0.112 0.000 2.265 188 D HA 0.106 4.746 4.640 0.001 0.000 0.208 188 D C 0.982 177.288 176.300 0.009 0.000 0.977 188 D CA 1.959 56.001 54.000 0.070 0.000 0.871 188 D CB 0.307 41.158 40.800 0.085 0.000 0.925 188 D HN 0.893 nan 8.370 nan 0.000 0.485 189 G N -1.753 107.042 108.800 -0.009 0.000 2.579 189 G HA2 0.128 4.089 3.960 0.001 0.000 0.080 189 G HA3 0.128 4.089 3.960 0.001 0.000 0.080 189 G C -1.512 173.357 174.900 -0.052 0.000 1.040 189 G CA -0.122 44.949 45.100 -0.048 0.000 1.118 189 G HN 0.005 nan 8.290 nan 0.000 0.485 190 V N 1.487 121.314 119.914 -0.144 0.000 2.483 190 V HA 0.724 4.844 4.120 0.001 0.000 0.297 190 V C -0.922 175.078 176.094 -0.157 0.000 1.027 190 V CA -0.478 61.786 62.300 -0.059 0.000 0.855 190 V CB 1.101 32.909 31.823 -0.025 0.000 0.995 190 V HN 0.491 nan 8.190 nan 0.000 0.424 191 F N 1.661 121.612 119.950 0.003 0.000 2.457 191 F HA 0.693 5.221 4.527 0.000 0.000 0.330 191 F C 0.992 176.792 175.800 -0.001 0.000 1.069 191 F CA -0.652 57.349 58.000 0.003 0.000 1.009 191 F CB 1.594 40.595 39.000 0.002 0.000 1.276 191 F HN 0.480 nan 8.300 nan 0.000 0.492 192 A N 0.528 123.483 122.820 0.226 0.000 2.988 192 A HA 0.589 4.909 4.320 0.001 0.000 0.288 192 A C 0.176 177.825 177.584 0.108 0.000 1.385 192 A CA 0.520 52.633 52.037 0.126 0.000 1.001 192 A CB -1.358 17.692 19.000 0.083 0.000 1.071 192 A HN 0.787 nan 8.150 nan 0.000 0.608 200 E N 1.784 121.972 120.200 -0.021 0.000 2.392 200 E HA 0.538 4.889 4.350 0.001 0.000 0.264 200 E C -0.818 175.793 176.600 0.018 0.000 1.024 200 E CA -0.132 56.257 56.400 -0.018 0.000 0.903 200 E CB 1.822 31.524 29.700 0.004 0.000 0.963 200 E HN 0.327 nan 8.360 nan 0.000 0.432 201 A N 2.491 125.338 122.820 0.044 0.000 2.468 201 A HA 0.649 4.970 4.320 0.001 0.000 0.270 201 A C -0.180 177.521 177.584 0.195 0.000 1.217 201 A CA -0.059 52.036 52.037 0.096 0.000 0.908 201 A CB 0.390 19.440 19.000 0.084 0.000 1.423 201 A HN 0.825 nan 8.150 nan 0.000 0.459 202 E N -0.378 119.923 120.200 0.170 0.000 2.289 202 E HA 0.509 4.859 4.350 0.001 0.000 0.278 202 E C -0.477 176.213 176.600 0.149 0.000 1.032 202 E CA -0.455 56.029 56.400 0.139 0.000 0.854 202 E CB 0.647 30.386 29.700 0.065 0.000 1.046 202 E HN 0.944 nan 8.360 nan 0.000 0.409 203 L N 2.057 123.256 121.223 -0.039 0.000 2.397 203 L HA 0.375 4.715 4.340 0.001 0.000 0.271 203 L C -0.635 176.100 176.870 -0.225 0.000 1.148 203 L CA -0.658 53.897 54.840 -0.474 0.000 0.825 203 L CB 0.837 42.446 42.059 -0.749 0.000 1.117 203 L HN 0.554 nan 8.230 nan 0.000 0.456 204 L N 5.012 126.105 121.223 -0.216 0.000 2.283 204 L HA 0.212 4.553 4.340 0.001 0.000 0.287 204 L C 1.240 178.050 176.870 -0.101 0.000 1.073 204 L CA 0.560 55.336 54.840 -0.107 0.000 0.822 204 L CB 0.583 42.602 42.059 -0.067 0.000 1.186 204 L HN 0.761 nan 8.230 nan 0.000 0.436 205 T N 1.889 116.402 114.554 -0.068 0.000 2.851 205 T HA 0.200 4.550 4.350 0.001 0.000 0.262 205 T C 0.528 175.209 174.700 -0.031 0.000 1.043 205 T CA 1.160 63.230 62.100 -0.050 0.000 1.140 205 T CB 0.199 69.046 68.868 -0.035 0.000 0.872 205 T HN 0.609 nan 8.240 nan 0.000 0.446 206 A N 1.119 123.924 122.820 -0.026 0.000 2.429 206 A HA 0.650 4.971 4.320 0.001 0.000 0.289 206 A C -0.856 176.716 177.584 -0.020 0.000 1.043 206 A CA -0.809 51.216 52.037 -0.019 0.000 0.722 206 A CB 1.288 20.280 19.000 -0.012 0.000 1.243 206 A HN 0.305 nan 8.150 nan 0.000 0.415 207 V N 0.444 120.342 119.914 -0.025 0.000 2.962 207 V HA 0.943 5.063 4.120 0.001 0.000 0.313 207 V C 0.168 176.238 176.094 -0.040 0.000 1.099 207 V CA -0.240 62.048 62.300 -0.020 0.000 0.971 207 V CB 1.478 33.296 31.823 -0.009 0.000 1.028 207 V HN 1.537 nan 8.190 nan 0.000 0.430 208 S N 1.310 117.002 115.700 -0.014 0.000 2.617 208 S HA 0.378 4.849 4.470 0.001 0.000 0.269 208 S C 0.874 175.493 174.600 0.031 0.000 1.292 208 S CA -0.262 57.930 58.200 -0.013 0.000 1.010 208 S CB 0.512 63.734 63.200 0.036 0.000 0.944 208 S HN 0.863 nan 8.310 nan 0.000 0.536 209 H N 1.688 120.833 119.070 0.125 0.000 2.267 209 H HA -0.093 4.463 4.556 0.001 0.000 0.297 209 H C 2.336 177.808 175.328 0.241 0.000 1.080 209 H CA 2.316 58.498 56.048 0.224 0.000 1.278 209 H CB -0.388 29.411 29.762 0.062 0.000 1.365 209 H HN 0.649 nan 8.280 nan 0.000 0.489 210 R N 1.559 122.225 120.500 0.276 0.000 2.133 210 R HA -0.157 4.184 4.340 0.001 0.000 0.247 210 R C 2.086 178.471 176.300 0.142 0.000 1.151 210 R CA 1.783 57.992 56.100 0.182 0.000 0.971 210 R CB -0.363 30.008 30.300 0.117 0.000 0.866 210 R HN 0.495 nan 8.270 nan 0.000 0.447 211 E N -0.986 119.284 120.200 0.116 0.000 2.046 211 E HA -0.109 4.242 4.350 0.001 0.000 0.190 211 E C 1.921 178.553 176.600 0.053 0.000 0.982 211 E CA 1.441 57.883 56.400 0.069 0.000 0.800 211 E CB -0.007 29.720 29.700 0.046 0.000 0.756 211 E HN 0.124 nan 8.360 nan 0.000 0.449 212 V N 1.366 121.321 119.914 0.069 0.000 2.282 212 V HA -0.274 3.846 4.120 0.001 0.000 0.249 212 V C 2.279 178.326 176.094 -0.078 0.000 1.057 212 V CA 1.415 63.701 62.300 -0.023 0.000 1.032 212 V CB -0.459 31.325 31.823 -0.064 0.000 0.645 212 V HN 0.208 nan 8.190 nan 0.000 0.447 213 L N 0.311 121.537 121.223 0.004 0.000 1.988 213 L HA -0.060 4.281 4.340 0.001 0.000 0.207 213 L C 1.357 178.239 176.870 0.021 0.000 1.071 213 L CA 1.797 56.647 54.840 0.017 0.000 0.744 213 L CB -0.909 41.255 42.059 0.176 0.000 0.893 213 L HN 0.287 nan 8.230 nan 0.000 0.433 214 D N 1.785 122.214 120.400 0.048 0.000 2.895 214 D HA 0.260 4.901 4.640 0.001 0.000 0.235 214 D C 0.134 176.444 176.300 0.016 0.000 1.205 214 D CA 1.067 55.087 54.000 0.034 0.000 1.047 214 D CB -0.866 39.959 40.800 0.041 0.000 1.192 214 D HN 0.384 nan 8.370 nan 0.000 0.437 215 R N -1.043 119.457 120.500 -0.000 0.000 1.372 215 R HA 0.244 4.585 4.340 0.001 0.000 0.416 215 R C 0.275 176.567 176.300 -0.012 0.000 1.264 215 R CA 0.282 56.378 56.100 -0.007 0.000 0.821 215 R CB -2.144 28.157 30.300 0.002 0.000 2.770 215 R HN 0.611 nan 8.270 nan 0.000 0.503 216 G N 1.888 110.673 108.800 -0.025 0.000 5.072 216 G HA2 0.615 4.576 3.960 0.001 0.000 0.208 216 G HA3 0.615 4.576 3.960 0.001 0.000 0.208 216 G C -0.357 174.508 174.900 -0.058 0.000 0.804 216 G CA 0.285 45.362 45.100 -0.039 0.000 0.619 216 G HN 1.234 nan 8.290 nan 0.000 0.427 217 L N 0.004 121.174 121.223 -0.088 0.000 2.330 217 L HA 0.845 5.185 4.340 0.001 0.000 0.271 217 L C 0.220 176.995 176.870 -0.158 0.000 1.013 217 L CA -1.537 53.249 54.840 -0.090 0.000 0.816 217 L CB 1.894 43.916 42.059 -0.062 0.000 1.287 217 L HN 0.277 nan 8.230 nan 0.000 0.435 218 R N 0.679 121.109 120.500 -0.117 0.000 2.265 218 R HA 0.508 4.849 4.340 0.001 0.000 0.328 218 R C 0.062 176.308 176.300 -0.090 0.000 0.969 218 R CA -0.632 55.386 56.100 -0.136 0.000 0.832 218 R CB 1.312 31.565 30.300 -0.077 0.000 1.139 218 R HN 0.564 nan 8.270 nan 0.000 0.457 219 V N -0.349 119.500 119.914 -0.107 0.000 3.085 219 V HA 0.584 4.704 4.120 0.001 0.000 0.245 219 V C 0.591 176.725 176.094 0.066 0.000 1.114 219 V CA 0.701 63.005 62.300 0.006 0.000 1.108 219 V CB -0.023 31.837 31.823 0.063 0.000 0.798 219 V HN 0.794 nan 8.190 nan 0.000 0.471 220 A N 1.220 124.092 122.820 0.087 0.000 2.569 220 A HA 0.671 4.992 4.320 0.001 0.000 0.290 220 A C -1.013 176.627 177.584 0.094 0.000 1.136 220 A CA -0.110 52.002 52.037 0.125 0.000 0.710 220 A CB 1.108 20.240 19.000 0.219 0.000 1.303 220 A HN 0.503 nan 8.150 nan 0.000 0.413 221 D N 0.384 120.840 120.400 0.094 0.000 2.368 221 D HA 0.343 4.984 4.640 0.001 0.000 0.240 221 D C 1.228 177.607 176.300 0.131 0.000 1.169 221 D CA 0.245 54.294 54.000 0.081 0.000 0.906 221 D CB 1.042 41.883 40.800 0.068 0.000 1.187 221 D HN 0.626 nan 8.370 nan 0.000 0.435 222 A N 1.851 124.733 122.820 0.105 0.000 1.948 222 A HA -0.196 4.124 4.320 0.001 0.000 0.220 222 A C 2.136 179.821 177.584 0.167 0.000 1.177 222 A CA 2.320 54.442 52.037 0.143 0.000 0.636 222 A CB -1.079 17.974 19.000 0.088 0.000 0.815 222 A HN 0.730 nan 8.150 nan 0.000 0.449 223 T N 0.371 115.004 114.554 0.132 0.000 2.668 223 T HA 0.003 4.353 4.350 0.001 0.000 0.262 223 T C 2.295 177.070 174.700 0.124 0.000 1.045 223 T CA 1.713 63.892 62.100 0.132 0.000 1.152 223 T CB -0.684 68.281 68.868 0.161 0.000 0.864 223 T HN 0.629 nan 8.240 nan 0.000 0.419 224 A N 1.262 124.162 122.820 0.133 0.000 1.892 224 A HA -0.127 4.194 4.320 0.001 0.000 0.218 224 A C 2.069 179.720 177.584 0.110 0.000 1.188 224 A CA 1.795 53.895 52.037 0.105 0.000 0.631 224 A CB -1.159 17.910 19.000 0.115 0.000 0.822 224 A HN 0.448 nan 8.150 nan 0.000 0.447 225 F N 1.021 120.990 119.950 0.033 0.000 2.102 225 F HA -0.133 4.394 4.527 0.001 0.000 0.298 225 F C 2.681 178.480 175.800 -0.001 0.000 1.105 225 F CA 1.761 59.781 58.000 0.033 0.000 1.239 225 F CB -0.446 38.582 39.000 0.047 0.000 0.991 225 F HN 0.197 nan 8.300 nan 0.000 0.474 226 S N 0.742 116.471 115.700 0.049 0.000 2.370 226 S HA -0.204 4.266 4.470 0.001 0.000 0.226 226 S C 2.215 176.727 174.600 -0.147 0.000 1.033 226 S CA 1.346 59.514 58.200 -0.052 0.000 1.011 226 S CB -0.641 62.582 63.200 0.038 0.000 0.852 226 S HN 0.409 nan 8.310 nan 0.000 0.457 227 L N 0.589 121.751 121.223 -0.102 0.000 2.017 227 L HA -0.191 4.150 4.340 0.001 0.000 0.208 227 L C 2.381 179.143 176.870 -0.179 0.000 1.073 227 L CA 1.464 56.240 54.840 -0.108 0.000 0.745 227 L CB -0.515 41.502 42.059 -0.070 0.000 0.894 227 L HN 0.446 nan 8.230 nan 0.000 0.432 228 C N -0.836 118.319 119.300 -0.242 0.000 2.425 228 C HA -0.219 4.242 4.460 0.001 0.000 0.277 228 C C 2.749 177.433 174.990 -0.510 0.000 1.280 228 C CA 0.827 59.669 59.018 -0.293 0.000 1.744 228 C CB -0.580 27.011 27.740 -0.249 0.000 1.989 228 C HN 0.560 nan 8.230 nan 0.000 0.491 229 M N 0.971 120.136 119.600 -0.726 0.000 2.132 229 M HA -0.120 4.360 4.480 0.001 0.000 0.263 229 M C 1.260 177.314 176.300 -0.410 0.000 1.065 229 M CA 1.763 56.569 55.300 -0.824 0.000 1.122 229 M CB -0.327 31.838 32.600 -0.725 0.000 1.365 229 M HN 0.250 nan 8.290 nan 0.000 0.411 230 D N 0.333 120.572 120.400 -0.267 0.000 2.378 230 D HA -0.059 4.582 4.640 0.001 0.000 0.222 230 D C 0.780 177.003 176.300 -0.129 0.000 0.980 230 D CA 0.770 54.677 54.000 -0.155 0.000 0.907 230 D CB -0.256 40.481 40.800 -0.105 0.000 0.899 230 D HN 0.456 nan 8.370 nan 0.000 0.527 231 N N -0.870 117.736 118.700 -0.157 0.000 2.159 231 N HA 0.108 4.849 4.740 0.001 0.000 0.217 231 N C 0.969 176.429 175.510 -0.083 0.000 1.223 231 N CA 0.453 53.442 53.050 -0.102 0.000 0.896 231 N CB 1.718 40.153 38.487 -0.087 0.000 1.064 231 N HN 0.104 nan 8.380 nan 0.000 0.518 232 G N 1.997 110.725 108.800 -0.120 0.000 2.168 232 G HA2 -0.312 3.649 3.960 0.001 0.000 0.257 232 G HA3 -0.312 3.649 3.960 0.001 0.000 0.257 232 G C 0.144 175.069 174.900 0.041 0.000 0.997 232 G CA 0.596 45.677 45.100 -0.031 0.000 0.708 232 G HN 0.284 nan 8.290 nan 0.000 0.520 233 M N 1.683 121.274 119.600 -0.014 0.000 2.194 233 M HA 0.532 5.012 4.480 0.001 0.000 0.347 233 M C -1.984 174.402 176.300 0.145 0.000 1.439 233 M CA -2.685 52.637 55.300 0.037 0.000 1.131 233 M CB 0.586 33.175 32.600 -0.018 0.000 1.733 233 M HN -0.019 nan 8.290 nan 0.000 0.467 234 P HA 0.308 nan 4.420 nan 0.000 0.272 234 P C -1.108 176.231 177.300 0.065 0.000 1.230 234 P CA 0.075 63.233 63.100 0.096 0.000 0.788 234 P CB 0.441 32.185 31.700 0.072 0.000 0.949 235 I N 1.208 121.811 120.570 0.055 0.000 2.569 235 I HA 0.348 4.518 4.170 0.001 0.000 0.290 235 I C -0.964 175.176 176.117 0.037 0.000 1.088 235 I CA -0.960 60.377 61.300 0.062 0.000 1.047 235 I CB 2.079 40.165 38.000 0.142 0.000 1.237 235 I HN 0.090 nan 8.210 nan 0.000 0.421 236 L N 8.161 129.399 121.223 0.025 0.000 2.345 236 L HA 0.544 4.884 4.340 0.001 0.000 0.274 236 L C -0.935 176.029 176.870 0.157 0.000 0.999 236 L CA -0.530 54.334 54.840 0.039 0.000 0.849 236 L CB 1.445 43.467 42.059 -0.063 0.000 1.220 236 L HN 0.316 nan 8.230 nan 0.000 0.422 237 V N 6.950 126.952 119.914 0.147 0.000 2.432 237 V HA 0.496 4.616 4.120 0.001 0.000 0.271 237 V C 0.062 176.297 176.094 0.235 0.000 1.046 237 V CA -0.082 62.317 62.300 0.164 0.000 0.945 237 V CB 0.145 32.015 31.823 0.078 0.000 0.992 237 V HN 0.728 nan 8.190 nan 0.000 0.471 238 F N 2.698 122.646 119.950 -0.003 0.000 2.685 238 F HA 0.629 5.157 4.527 0.001 0.000 0.315 238 F C -0.635 175.171 175.800 0.010 0.000 1.126 238 F CA -1.255 56.743 58.000 -0.002 0.000 0.950 238 F CB 1.935 40.934 39.000 -0.003 0.000 1.360 238 F HN 0.238 nan 8.300 nan 0.000 0.469 239 N N 2.426 121.065 118.700 -0.103 0.000 2.558 239 N HA 0.165 4.906 4.740 0.001 0.000 0.233 239 N C 0.375 175.754 175.510 -0.219 0.000 1.038 239 N CA -0.302 52.638 53.050 -0.183 0.000 0.934 239 N CB 1.154 39.638 38.487 -0.005 0.000 1.175 239 N HN 0.890 nan 8.380 nan 0.000 0.512 240 L N 3.937 124.850 121.223 -0.517 0.000 2.261 240 L HA -0.078 4.262 4.340 0.001 0.000 0.216 240 L C 1.399 178.245 176.870 -0.039 0.000 1.114 240 L CA 1.335 56.031 54.840 -0.240 0.000 0.777 240 L CB -0.108 41.784 42.059 -0.279 0.000 0.910 240 L HN 0.488 nan 8.230 nan 0.000 0.440 241 L N -0.964 120.223 121.223 -0.058 0.000 2.083 241 L HA -0.095 4.245 4.340 0.001 0.000 0.209 241 L C 1.081 177.956 176.870 0.008 0.000 1.083 241 L CA 1.124 55.949 54.840 -0.024 0.000 0.752 241 L CB -1.557 40.485 42.059 -0.029 0.000 0.899 241 L HN 0.147 nan 8.230 nan 0.000 0.433 242 T N 1.054 115.626 114.554 0.030 0.000 2.751 242 T HA 0.182 4.532 4.350 0.001 0.000 0.290 242 T C -0.094 174.644 174.700 0.063 0.000 0.919 242 T CA -0.593 61.536 62.100 0.047 0.000 1.136 242 T CB -0.213 68.694 68.868 0.064 0.000 0.875 242 T HN 0.283 nan 8.240 nan 0.000 0.532 243 D N 1.455 121.882 120.400 0.045 0.000 2.382 243 D HA 0.446 5.086 4.640 0.001 0.000 0.245 243 D C 1.324 177.655 176.300 0.051 0.000 1.120 243 D CA -0.065 53.964 54.000 0.048 0.000 0.890 243 D CB 0.432 41.251 40.800 0.031 0.000 1.201 243 D HN 0.611 nan 8.370 nan 0.000 0.433 244 G N 2.298 111.131 108.800 0.055 0.000 2.232 244 G HA2 -0.341 3.620 3.960 0.001 0.000 0.226 244 G HA3 -0.341 3.620 3.960 0.001 0.000 0.226 244 G C 1.228 176.160 174.900 0.053 0.000 0.996 244 G CA 0.240 45.367 45.100 0.046 0.000 0.626 244 G HN 0.518 nan 8.290 nan 0.000 0.509 245 N N 0.416 119.171 118.700 0.092 0.000 2.135 245 N HA 0.120 4.860 4.740 0.001 0.000 0.186 245 N C 2.202 177.722 175.510 0.016 0.000 1.027 245 N CA 1.412 54.527 53.050 0.109 0.000 0.849 245 N CB -0.275 38.362 38.487 0.250 0.000 1.002 245 N HN 0.594 nan 8.380 nan 0.000 0.425 246 I N 0.435 121.036 120.570 0.053 0.000 2.286 246 I HA -0.214 3.956 4.170 0.001 0.000 0.248 246 I C 1.814 177.865 176.117 -0.111 0.000 1.115 246 I CA 1.078 62.282 61.300 -0.159 0.000 1.392 246 I CB -0.097 37.927 38.000 0.041 0.000 1.065 246 I HN 0.072 nan 8.210 nan 0.000 0.418 247 A N 0.673 123.479 122.820 -0.023 0.000 1.933 247 A HA -0.247 4.074 4.320 0.001 0.000 0.218 247 A C 2.321 179.894 177.584 -0.019 0.000 1.175 247 A CA 1.721 53.752 52.037 -0.011 0.000 0.628 247 A CB -0.577 18.429 19.000 0.010 0.000 0.814 247 A HN 0.427 nan 8.150 nan 0.000 0.444 248 R N -0.608 119.878 120.500 -0.023 0.000 2.075 248 R HA 0.016 4.357 4.340 0.001 0.000 0.232 248 R C 2.455 178.733 176.300 -0.036 0.000 1.126 248 R CA 1.266 57.354 56.100 -0.020 0.000 0.963 248 R CB -0.448 29.848 30.300 -0.006 0.000 0.858 248 R HN 0.498 nan 8.270 nan 0.000 0.435 249 A N 0.348 123.108 122.820 -0.099 0.000 1.865 249 A HA -0.174 4.147 4.320 0.001 0.000 0.217 249 A C 2.212 179.806 177.584 0.016 0.000 1.191 249 A CA 2.029 53.992 52.037 -0.123 0.000 0.623 249 A CB -0.911 17.849 19.000 -0.401 0.000 0.826 249 A HN 0.283 nan 8.150 nan 0.000 0.444 250 V N -2.459 117.457 119.914 0.004 0.000 2.809 250 V HA -0.096 4.024 4.120 0.001 0.000 0.256 250 V C 2.039 178.197 176.094 0.105 0.000 1.080 250 V CA 1.671 64.049 62.300 0.131 0.000 1.102 250 V CB -0.936 30.920 31.823 0.055 0.000 0.705 250 V HN 0.497 nan 8.190 nan 0.000 0.475 251 R N 1.361 121.880 120.500 0.031 0.000 2.189 251 R HA 0.159 4.500 4.340 0.001 0.000 0.223 251 R C 1.821 178.097 176.300 -0.039 0.000 1.092 251 R CA 0.999 57.096 56.100 -0.006 0.000 0.989 251 R CB -0.359 29.935 30.300 -0.010 0.000 0.876 251 R HN 0.800 nan 8.270 nan 0.000 0.457 252 G N 1.236 110.024 108.800 -0.021 0.000 2.148 252 G HA2 -0.247 3.713 3.960 0.001 0.000 0.203 252 G HA3 -0.247 3.713 3.960 0.001 0.000 0.203 252 G C -0.216 174.667 174.900 -0.027 0.000 0.993 252 G CA -0.172 44.892 45.100 -0.060 0.000 0.661 252 G HN 0.357 nan 8.290 nan 0.000 0.518 253 E N 0.111 120.304 120.200 -0.011 0.000 2.390 253 E HA 0.487 4.837 4.350 0.001 0.000 0.261 253 E C 0.432 177.030 176.600 -0.003 0.000 1.076 253 E CA -0.339 56.056 56.400 -0.009 0.000 0.905 253 E CB 0.338 30.034 29.700 -0.007 0.000 0.984 253 E HN 0.069 nan 8.360 nan 0.000 0.427 254 K N 3.367 123.765 120.400 -0.004 0.000 2.167 254 K HA 0.158 4.478 4.320 0.001 0.000 0.275 254 K C -0.931 175.668 176.600 -0.001 0.000 1.103 254 K CA 0.184 56.470 56.287 -0.003 0.000 0.963 254 K CB -0.045 32.451 32.500 -0.007 0.000 1.243 254 K HN 0.296 nan 8.250 nan 0.000 0.407 255 I N 1.963 122.534 120.570 0.001 0.000 2.509 255 I HA 0.415 4.585 4.170 0.001 0.000 0.293 255 I C 1.237 177.366 176.117 0.020 0.000 1.020 255 I CA -0.449 60.857 61.300 0.010 0.000 1.088 255 I CB 0.933 38.928 38.000 -0.007 0.000 1.267 255 I HN 0.734 nan 8.210 nan 0.000 0.430 256 G N 5.752 114.571 108.800 0.031 0.000 2.614 256 G HA2 -0.234 3.726 3.960 0.001 0.000 0.303 256 G HA3 -0.234 3.726 3.960 0.001 0.000 0.303 256 G C -0.107 174.781 174.900 -0.020 0.000 1.270 256 G CA 0.143 45.261 45.100 0.029 0.000 0.988 256 G HN 0.642 nan 8.290 nan 0.000 0.551 257 T N 0.623 115.178 114.554 0.002 0.000 2.890 257 T HA 0.506 4.856 4.350 0.001 0.000 0.295 257 T C -0.579 174.127 174.700 0.010 0.000 0.993 257 T CA -0.249 61.840 62.100 -0.018 0.000 0.979 257 T CB 1.662 70.506 68.868 -0.040 0.000 0.967 257 T HN 0.912 nan 8.240 nan 0.000 0.441 258 L N 5.191 126.416 121.223 0.003 0.000 2.275 258 L HA 0.659 5.000 4.340 0.001 0.000 0.288 258 L C -0.781 176.078 176.870 -0.019 0.000 1.046 258 L CA -0.367 54.479 54.840 0.009 0.000 0.805 258 L CB 0.949 43.027 42.059 0.031 0.000 1.193 258 L HN 0.430 nan 8.230 nan 0.000 0.426 259 V N 4.794 124.684 119.914 -0.039 0.000 2.328 259 V HA 0.543 4.664 4.120 0.001 0.000 0.278 259 V C 0.160 176.093 176.094 -0.269 0.000 1.021 259 V CA -0.307 61.912 62.300 -0.135 0.000 0.838 259 V CB 0.953 32.735 31.823 -0.069 0.000 0.999 259 V HN 0.942 nan 8.190 nan 0.000 0.447 260 T N 1.117 115.524 114.554 -0.245 0.000 2.924 260 T HA 0.875 5.225 4.350 0.001 0.000 0.291 260 T C -0.246 174.334 174.700 -0.199 0.000 1.045 260 T CA -0.591 61.400 62.100 -0.181 0.000 1.015 260 T CB 2.148 70.993 68.868 -0.038 0.000 1.103 260 T HN 0.689 nan 8.240 nan 0.000 0.496 261 T N 0.000 114.564 114.554 0.017 0.000 3.816 261 T HA 0.000 4.350 4.350 0.001 0.000 0.228 261 T CA 0.000 62.182 62.100 0.137 0.000 1.349 261 T CB 0.000 68.945 68.868 0.129 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658