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 3bs6_1_B DATA FIRST_RESID 56 DATA SEQUENCE GQGKLISVKT DVLDLTINTR GGDVEQALLP AYPKELNSTQ PFQLLETSPQ DATA SEQUENCE FIYQAQSGLT GRDGPDNPAN GPRPLYNVEK DAYVLAEGQN ELQVPXTYTD DATA SEQUENCE AAGNTFTKTF VLKRGDYAVN VNYNVQNAGE KPLEISSFGQ LKQSITLXXX DATA SEQUENCE XXXXXXXXXX XXFRGAAYST PDEKYEKYKF DTIADNENLN ISSKGGWVAX DATA SEQUENCE LQQYFATAWI PHNDGTNNFY TANLGNGIAA IGYKSQPVLV QPGQTGAXNS DATA SEQUENCE TLWVGPEIQD KXAAVAPHLD LTVDH 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 56 G C 0.000 174.903 174.900 0.005 0.000 0.946 56 G CA 0.000 45.105 45.100 0.009 0.000 0.502 57 Q N -2.121 117.687 119.800 0.012 0.000 2.789 57 Q HA 0.233 4.573 4.340 -0.000 0.000 0.179 57 Q C 1.063 177.081 176.000 0.029 0.000 0.673 57 Q CA 1.547 57.361 55.803 0.019 0.000 0.870 57 Q CB -0.307 28.442 28.738 0.018 0.000 1.028 57 Q HN 2.203 nan 8.270 nan 0.000 0.365 58 G N 2.635 111.457 108.800 0.036 0.000 2.601 58 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 58 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 58 G C -0.529 174.401 174.900 0.051 0.000 1.294 58 G CA 0.467 45.599 45.100 0.053 0.000 0.912 58 G HN 0.507 nan 8.290 nan 0.000 0.574 59 K N -1.518 118.918 120.400 0.061 0.000 2.533 59 K HA 0.755 5.075 4.320 -0.000 0.000 0.272 59 K C -0.828 175.800 176.600 0.046 0.000 0.985 59 K CA -1.254 55.063 56.287 0.051 0.000 0.876 59 K CB 1.519 34.052 32.500 0.054 0.000 1.452 59 K HN 0.640 nan 8.250 nan 0.000 0.439 60 L N 2.885 124.128 121.223 0.034 0.000 2.289 60 L HA 0.520 4.860 4.340 -0.000 0.000 0.285 60 L C 0.128 177.015 176.870 0.029 0.000 1.049 60 L CA -1.048 53.805 54.840 0.021 0.000 0.804 60 L CB 0.832 42.898 42.059 0.011 0.000 1.195 60 L HN 0.639 nan 8.230 nan 0.000 0.428 61 I N -0.669 119.914 120.570 0.021 0.000 2.693 61 I HA 0.623 4.793 4.170 -0.000 0.000 0.303 61 I C -0.128 176.001 176.117 0.020 0.000 1.025 61 I CA -0.504 60.829 61.300 0.054 0.000 1.086 61 I CB 2.129 40.200 38.000 0.117 0.000 1.268 61 I HN 0.480 nan 8.210 nan 0.000 0.440 62 S N 3.580 119.313 115.700 0.056 0.000 2.508 62 S HA 0.719 5.189 4.470 -0.000 0.000 0.284 62 S C -0.712 173.926 174.600 0.064 0.000 1.192 62 S CA -0.432 57.784 58.200 0.027 0.000 1.070 62 S CB 1.134 64.346 63.200 0.020 0.000 1.004 62 S HN 0.513 nan 8.310 nan 0.000 0.493 63 V N 5.922 125.830 119.914 -0.010 0.000 2.525 63 V HA 0.535 4.655 4.120 -0.000 0.000 0.299 63 V C -0.652 175.426 176.094 -0.027 0.000 1.034 63 V CA -0.709 61.583 62.300 -0.013 0.000 0.863 63 V CB 1.721 33.453 31.823 -0.152 0.000 0.999 63 V HN 0.864 nan 8.190 nan 0.000 0.423 64 K N 2.793 123.194 120.400 0.001 0.000 2.443 64 K HA 0.758 5.078 4.320 -0.000 0.000 0.252 64 K C -0.269 176.320 176.600 -0.019 0.000 0.933 64 K CA -0.627 55.651 56.287 -0.015 0.000 0.792 64 K CB 2.784 35.280 32.500 -0.007 0.000 1.185 64 K HN 0.855 nan 8.250 nan 0.000 0.425 65 T N -2.910 111.620 114.554 -0.040 0.000 2.718 65 T HA 0.176 4.525 4.350 -0.000 0.000 0.267 65 T C 0.916 175.585 174.700 -0.052 0.000 0.957 65 T CA -0.492 61.578 62.100 -0.051 0.000 1.025 65 T CB 0.672 69.489 68.868 -0.085 0.000 1.355 65 T HN 0.592 nan 8.240 nan 0.000 0.572 66 D N 0.331 120.691 120.400 -0.066 0.000 2.178 66 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 66 D C 1.802 178.067 176.300 -0.059 0.000 0.980 66 D CA 1.740 55.705 54.000 -0.058 0.000 0.842 66 D CB -0.586 40.176 40.800 -0.063 0.000 0.948 66 D HN 0.541 nan 8.370 nan 0.000 0.472 67 V N -3.077 116.770 119.914 -0.110 0.000 3.556 67 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 67 V C 0.612 176.703 176.094 -0.005 0.000 1.422 67 V CA -0.500 61.745 62.300 -0.092 0.000 1.038 67 V CB -0.065 31.524 31.823 -0.391 0.000 0.850 67 V HN -0.009 nan 8.190 nan 0.000 0.437 68 L N 1.443 122.635 121.223 -0.051 0.000 2.386 68 L HA 0.717 5.056 4.340 -0.000 0.000 0.271 68 L C -1.459 175.398 176.870 -0.022 0.000 0.993 68 L CA -0.308 54.523 54.840 -0.015 0.000 0.819 68 L CB 2.223 44.244 42.059 -0.064 0.000 1.294 68 L HN 0.023 nan 8.230 nan 0.000 0.414 69 D N 4.239 124.633 120.400 -0.010 0.000 2.446 69 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 69 D C -1.068 175.206 176.300 -0.043 0.000 1.137 69 D CA -0.154 53.833 54.000 -0.022 0.000 0.890 69 D CB 0.832 41.629 40.800 -0.006 0.000 1.071 69 D HN 0.269 nan 8.370 nan 0.000 0.528 70 L N 2.030 123.211 121.223 -0.069 0.000 2.331 70 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 70 L C 0.359 177.170 176.870 -0.098 0.000 1.022 70 L CA -0.745 54.034 54.840 -0.102 0.000 0.812 70 L CB 2.095 44.057 42.059 -0.161 0.000 1.257 70 L HN 0.169 nan 8.230 nan 0.000 0.435 71 T N 3.505 118.001 114.554 -0.095 0.000 2.770 71 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 71 T C -0.242 174.392 174.700 -0.110 0.000 0.988 71 T CA -0.249 61.802 62.100 -0.082 0.000 0.957 71 T CB 1.144 69.984 68.868 -0.047 0.000 0.930 71 T HN 0.269 nan 8.240 nan 0.000 0.443 72 I N 3.464 123.952 120.570 -0.136 0.000 2.433 72 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 72 I C -0.074 176.001 176.117 -0.069 0.000 1.001 72 I CA -1.002 60.198 61.300 -0.167 0.000 1.119 72 I CB 1.766 39.535 38.000 -0.386 0.000 1.289 72 I HN 0.423 nan 8.210 nan 0.000 0.438 73 N N 3.443 122.135 118.700 -0.014 0.000 2.419 73 N HA 0.094 4.834 4.740 -0.000 0.000 0.264 73 N C 0.977 176.532 175.510 0.076 0.000 1.031 73 N CA -0.132 52.938 53.050 0.034 0.000 0.951 73 N CB 1.542 40.056 38.487 0.046 0.000 1.101 73 N HN 0.736 nan 8.380 nan 0.000 0.488 74 T N 0.582 115.192 114.554 0.094 0.000 3.051 74 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 74 T C 0.984 175.817 174.700 0.222 0.000 1.127 74 T CA 0.469 62.672 62.100 0.173 0.000 1.107 74 T CB 0.031 69.002 68.868 0.171 0.000 0.898 74 T HN 0.374 nan 8.240 nan 0.000 0.517 75 R N 1.221 121.801 120.500 0.132 0.000 2.441 75 R HA 0.346 4.686 4.340 -0.000 0.000 0.300 75 R C 1.307 177.683 176.300 0.126 0.000 1.284 75 R CA 0.824 56.976 56.100 0.087 0.000 1.069 75 R CB -0.838 29.490 30.300 0.047 0.000 1.087 75 R HN 0.593 nan 8.270 nan 0.000 0.519 76 G N 2.328 111.243 108.800 0.192 0.000 2.268 76 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.240 76 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.240 76 G C 0.597 175.689 174.900 0.320 0.000 1.010 76 G CA -0.012 45.232 45.100 0.240 0.000 0.618 76 G HN 1.269 nan 8.290 nan 0.000 0.516 77 G N -0.091 108.869 108.800 0.268 0.000 2.291 77 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.271 77 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.271 77 G C -0.389 174.682 174.900 0.285 0.000 1.099 77 G CA 0.619 45.858 45.100 0.231 0.000 0.919 77 G HN 0.905 nan 8.290 nan 0.000 0.496 78 D N -0.558 119.956 120.400 0.190 0.000 2.175 78 D HA 0.475 5.115 4.640 -0.000 0.000 0.248 78 D C 0.653 177.016 176.300 0.105 0.000 1.047 78 D CA -0.324 53.787 54.000 0.184 0.000 0.883 78 D CB 1.885 42.776 40.800 0.152 0.000 1.180 78 D HN 0.123 nan 8.370 nan 0.000 0.438 79 V N 2.963 122.948 119.914 0.118 0.000 2.372 79 V HA 0.079 4.199 4.120 -0.000 0.000 0.261 79 V C 1.310 177.403 176.094 -0.002 0.000 1.055 79 V CA 0.018 62.319 62.300 0.002 0.000 0.930 79 V CB 0.649 32.460 31.823 -0.020 0.000 1.031 79 V HN 0.494 nan 8.190 nan 0.000 0.479 80 E N 2.651 122.837 120.200 -0.023 0.000 2.340 80 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 80 E C 0.033 176.612 176.600 -0.035 0.000 0.996 80 E CA 0.295 56.686 56.400 -0.015 0.000 0.869 80 E CB 0.493 30.190 29.700 -0.003 0.000 0.835 80 E HN 0.703 nan 8.360 nan 0.000 0.493 81 Q N -0.427 119.339 119.800 -0.056 0.000 2.340 81 Q HA 0.639 4.979 4.340 -0.000 0.000 0.276 81 Q C -1.354 174.595 176.000 -0.084 0.000 1.048 81 Q CA -0.675 55.091 55.803 -0.062 0.000 0.832 81 Q CB 2.450 31.163 28.738 -0.042 0.000 1.373 81 Q HN 0.017 nan 8.270 nan 0.000 0.409 82 A N 2.945 125.709 122.820 -0.093 0.000 2.442 82 A HA 0.656 4.975 4.320 -0.000 0.000 0.284 82 A C -0.988 176.560 177.584 -0.059 0.000 1.058 82 A CA -0.555 51.431 52.037 -0.084 0.000 0.738 82 A CB 0.802 19.736 19.000 -0.110 0.000 1.242 82 A HN 0.575 nan 8.150 nan 0.000 0.421 83 L N 2.185 123.392 121.223 -0.027 0.000 2.344 83 L HA 0.593 4.933 4.340 -0.000 0.000 0.272 83 L C -0.533 176.381 176.870 0.074 0.000 1.035 83 L CA -0.710 54.135 54.840 0.008 0.000 0.807 83 L CB 1.540 43.600 42.059 0.002 0.000 1.237 83 L HN 0.596 nan 8.230 nan 0.000 0.442 84 L N 3.120 124.430 121.223 0.146 0.000 2.387 84 L HA 0.285 4.625 4.340 -0.000 0.000 0.259 84 L C -1.808 175.218 176.870 0.259 0.000 1.050 84 L CA -1.455 53.536 54.840 0.251 0.000 0.922 84 L CB 1.256 43.496 42.059 0.302 0.000 1.280 84 L HN 0.330 nan 8.230 nan 0.000 0.449 85 P HA -0.199 nan 4.420 nan 0.000 0.218 85 P C 1.405 178.760 177.300 0.092 0.000 1.146 85 P CA 1.016 64.181 63.100 0.108 0.000 0.813 85 P CB 0.391 32.126 31.700 0.058 0.000 0.778 86 A N -2.810 120.083 122.820 0.121 0.000 2.167 86 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 86 A C 0.179 177.560 177.584 -0.338 0.000 1.151 86 A CA 0.708 52.692 52.037 -0.089 0.000 0.735 86 A CB -0.893 18.046 19.000 -0.102 0.000 0.802 86 A HN 0.151 nan 8.150 nan 0.000 0.467 87 Y N -0.277 120.093 120.300 0.116 0.000 2.338 87 Y HA 0.419 4.969 4.550 -0.000 0.000 0.328 87 Y C -2.630 173.351 175.900 0.135 0.000 0.965 87 Y CA -3.052 55.118 58.100 0.116 0.000 1.208 87 Y CB 1.200 39.745 38.460 0.141 0.000 1.132 87 Y HN 0.025 nan 8.280 nan 0.000 0.469 88 P HA 0.044 nan 4.420 nan 0.000 0.269 88 P C 0.340 177.794 177.300 0.257 0.000 1.209 88 P CA -0.395 62.808 63.100 0.171 0.000 0.776 88 P CB 0.929 32.690 31.700 0.101 0.000 0.876 89 K N 2.434 122.961 120.400 0.212 0.000 2.362 89 K HA -0.068 4.252 4.320 -0.000 0.000 0.200 89 K C 0.394 177.126 176.600 0.219 0.000 1.046 89 K CA 0.955 57.386 56.287 0.241 0.000 0.952 89 K CB 0.054 32.582 32.500 0.047 0.000 0.753 89 K HN 0.616 nan 8.250 nan 0.000 0.466 90 E N -0.452 119.840 120.200 0.154 0.000 2.439 90 E HA 0.155 4.505 4.350 -0.000 0.000 0.279 90 E C -1.182 175.472 176.600 0.089 0.000 1.077 90 E CA -1.052 55.422 56.400 0.123 0.000 0.849 90 E CB 0.363 30.115 29.700 0.088 0.000 1.408 90 E HN 0.007 nan 8.360 nan 0.000 0.457 91 L N 1.749 123.014 121.223 0.071 0.000 2.578 91 L HA -0.004 4.336 4.340 -0.000 0.000 0.279 91 L C -0.115 176.778 176.870 0.039 0.000 1.227 91 L CA 1.261 56.130 54.840 0.049 0.000 0.900 91 L CB -0.751 41.331 42.059 0.039 0.000 1.144 91 L HN 0.884 nan 8.230 nan 0.000 0.496 92 N N 0.940 119.658 118.700 0.030 0.000 2.778 92 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 92 N C -0.075 175.449 175.510 0.025 0.000 1.069 92 N CA 0.958 54.022 53.050 0.022 0.000 0.831 92 N CB -0.621 37.876 38.487 0.017 0.000 1.142 92 N HN 0.569 nan 8.380 nan 0.000 0.573 93 S N -0.428 115.293 115.700 0.035 0.000 2.562 93 S HA 0.368 4.837 4.470 -0.000 0.000 0.275 93 S C 1.362 175.982 174.600 0.033 0.000 1.281 93 S CA 0.107 58.327 58.200 0.034 0.000 1.045 93 S CB 0.963 64.189 63.200 0.044 0.000 0.962 93 S HN 0.288 nan 8.310 nan 0.000 0.503 94 T N 1.604 116.173 114.554 0.025 0.000 3.086 94 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 94 T C 0.221 174.937 174.700 0.027 0.000 1.074 94 T CA -0.189 61.924 62.100 0.022 0.000 0.988 94 T CB -0.036 68.840 68.868 0.013 0.000 0.988 94 T HN 0.555 nan 8.240 nan 0.000 0.530 95 Q N 2.749 122.567 119.800 0.030 0.000 2.288 95 Q HA 0.323 4.663 4.340 -0.000 0.000 0.258 95 Q C -2.666 173.363 176.000 0.049 0.000 0.957 95 Q CA -2.132 53.686 55.803 0.026 0.000 0.919 95 Q CB 1.062 29.807 28.738 0.011 0.000 1.185 95 Q HN 0.275 nan 8.270 nan 0.000 0.408 96 P HA 0.055 nan 4.420 nan 0.000 0.275 96 P C -0.499 176.858 177.300 0.095 0.000 1.228 96 P CA -0.390 62.767 63.100 0.095 0.000 0.786 96 P CB 0.329 32.074 31.700 0.074 0.000 0.927 97 F N 2.329 122.277 119.950 -0.003 0.000 2.578 97 F HA 0.066 4.593 4.527 -0.000 0.000 0.376 97 F C 0.766 176.483 175.800 -0.139 0.000 1.085 97 F CA 0.263 58.204 58.000 -0.098 0.000 1.260 97 F CB 0.447 39.324 39.000 -0.205 0.000 1.095 97 F HN 0.247 nan 8.300 nan 0.000 0.573 98 Q N 6.173 125.528 119.800 -0.741 0.000 2.314 98 Q HA 0.329 4.669 4.340 -0.000 0.000 0.259 98 Q C -0.565 175.077 176.000 -0.597 0.000 0.951 98 Q CA -0.692 54.826 55.803 -0.475 0.000 0.909 98 Q CB 1.471 30.024 28.738 -0.309 0.000 1.236 98 Q HN 0.881 nan 8.270 nan 0.000 0.444 99 L N 4.617 125.702 121.223 -0.229 0.000 2.327 99 L HA 0.380 4.720 4.340 -0.000 0.000 0.192 99 L C -0.192 176.564 176.870 -0.190 0.000 1.158 99 L CA 0.919 55.702 54.840 -0.095 0.000 0.813 99 L CB -0.055 41.993 42.059 -0.017 0.000 1.021 99 L HN 0.676 nan 8.230 nan 0.000 0.481 100 L N 0.789 121.834 121.223 -0.297 0.000 2.417 100 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 100 L C -0.203 176.610 176.870 -0.096 0.000 1.158 100 L CA 0.183 54.820 54.840 -0.339 0.000 0.819 100 L CB 0.688 42.552 42.059 -0.324 0.000 1.112 100 L HN 0.328 nan 8.230 nan 0.000 0.458 101 E N 0.733 120.931 120.200 -0.004 0.000 2.363 101 E HA 0.389 4.739 4.350 -0.000 0.000 0.281 101 E C -1.747 174.873 176.600 0.033 0.000 0.953 101 E CA -0.560 55.883 56.400 0.070 0.000 0.778 101 E CB 2.159 32.008 29.700 0.248 0.000 1.220 101 E HN 0.527 nan 8.360 nan 0.000 0.431 102 T N 2.389 116.960 114.554 0.029 0.000 2.930 102 T HA 0.483 4.833 4.350 -0.000 0.000 0.313 102 T C -1.049 173.672 174.700 0.036 0.000 1.019 102 T CA -0.563 61.544 62.100 0.011 0.000 1.004 102 T CB 0.967 69.835 68.868 0.001 0.000 0.987 102 T HN 0.491 nan 8.240 nan 0.000 0.456 103 S N 2.655 118.389 115.700 0.056 0.000 2.671 103 S HA 0.675 5.145 4.470 -0.000 0.000 0.277 103 S C -2.407 172.231 174.600 0.065 0.000 1.165 103 S CA -1.423 56.817 58.200 0.067 0.000 0.822 103 S CB 1.343 64.600 63.200 0.096 0.000 1.150 103 S HN 0.231 nan 8.310 nan 0.000 0.479 104 P HA 0.062 nan 4.420 nan 0.000 0.216 104 P C 1.511 178.849 177.300 0.064 0.000 1.150 104 P CA 2.240 65.369 63.100 0.047 0.000 0.837 104 P CB -0.101 31.621 31.700 0.038 0.000 0.786 105 Q N -2.110 117.748 119.800 0.096 0.000 2.282 105 Q HA 0.296 4.636 4.340 -0.000 0.000 0.206 105 Q C 0.146 176.283 176.000 0.227 0.000 0.878 105 Q CA 0.009 55.884 55.803 0.121 0.000 0.944 105 Q CB -0.400 28.394 28.738 0.094 0.000 1.100 105 Q HN 0.302 nan 8.270 nan 0.000 0.509 106 F N -1.073 118.891 119.950 0.022 0.000 2.635 106 F HA 0.671 5.198 4.527 -0.000 0.000 0.314 106 F C -1.630 174.199 175.800 0.049 0.000 1.119 106 F CA -1.867 56.154 58.000 0.034 0.000 1.000 106 F CB 1.526 40.548 39.000 0.038 0.000 1.278 106 F HN 0.059 nan 8.300 nan 0.000 0.446 107 I N 6.078 126.223 120.570 -0.708 0.000 2.608 107 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 107 I C -2.256 173.425 176.117 -0.727 0.000 1.049 107 I CA -0.767 60.219 61.300 -0.523 0.000 1.063 107 I CB 1.902 39.767 38.000 -0.224 0.000 1.248 107 I HN 0.613 nan 8.210 nan 0.000 0.424 108 Y N 6.864 126.866 120.300 -0.498 0.000 2.278 108 Y HA 0.448 4.998 4.550 -0.000 0.000 0.328 108 Y C -1.772 174.078 175.900 -0.083 0.000 1.166 108 Y CA -0.908 57.024 58.100 -0.280 0.000 1.211 108 Y CB 0.917 39.271 38.460 -0.176 0.000 1.167 108 Y HN 0.604 nan 8.280 nan 0.000 0.434 109 Q N 3.562 123.490 119.800 0.213 0.000 2.423 109 Q HA 0.904 5.243 4.340 -0.000 0.000 0.278 109 Q C -1.127 174.983 176.000 0.184 0.000 1.097 109 Q CA -1.328 54.539 55.803 0.106 0.000 0.809 109 Q CB 2.769 31.565 28.738 0.097 0.000 1.391 109 Q HN 0.698 nan 8.270 nan 0.000 0.428 110 A N 2.241 125.156 122.820 0.158 0.000 2.412 110 A HA 0.385 4.704 4.320 -0.000 0.000 0.334 110 A C -0.692 177.179 177.584 0.478 0.000 1.419 110 A CA -0.445 51.777 52.037 0.308 0.000 0.930 110 A CB 0.320 19.356 19.000 0.060 0.000 1.149 110 A HN 0.636 nan 8.150 nan 0.000 0.515 111 Q N 0.984 121.095 119.800 0.519 0.000 2.214 111 Q HA 0.707 5.047 4.340 -0.000 0.000 0.251 111 Q C -0.133 175.996 176.000 0.215 0.000 0.936 111 Q CA -0.481 55.545 55.803 0.371 0.000 0.894 111 Q CB 1.910 30.848 28.738 0.334 0.000 1.252 111 Q HN 0.856 nan 8.270 nan 0.000 0.448 112 S N -0.687 114.971 115.700 -0.070 0.000 2.565 112 S HA 0.942 5.411 4.470 -0.000 0.000 0.269 112 S C -0.600 173.524 174.600 -0.794 0.000 1.153 112 S CA -0.370 57.411 58.200 -0.698 0.000 0.835 112 S CB 2.036 64.881 63.200 -0.592 0.000 1.122 112 S HN 0.904 nan 8.310 nan 0.000 0.462 113 G N -0.088 107.881 108.800 -1.385 0.000 2.430 113 G HA2 0.499 4.459 3.960 -0.000 0.000 0.300 113 G HA3 0.499 4.459 3.960 -0.000 0.000 0.300 113 G C -2.311 172.162 174.900 -0.713 0.000 1.330 113 G CA -0.955 43.681 45.100 -0.772 0.000 0.813 113 G HN 0.872 nan 8.290 nan 0.000 0.487 114 L N 1.349 122.376 121.223 -0.325 0.000 2.294 114 L HA 0.571 4.911 4.340 -0.000 0.000 0.283 114 L C 0.754 177.614 176.870 -0.018 0.000 1.015 114 L CA -0.541 54.149 54.840 -0.250 0.000 0.831 114 L CB 1.537 43.428 42.059 -0.279 0.000 1.217 114 L HN 0.712 nan 8.230 nan 0.000 0.420 115 T N 1.614 116.213 114.554 0.074 0.000 2.861 115 T HA 0.828 5.178 4.350 -0.000 0.000 0.265 115 T C 0.341 175.020 174.700 -0.036 0.000 1.104 115 T CA 0.458 62.564 62.100 0.010 0.000 0.987 115 T CB 1.175 70.009 68.868 -0.056 0.000 2.051 115 T HN 0.918 nan 8.240 nan 0.000 0.570 116 G N 0.518 109.280 108.800 -0.063 0.000 2.782 116 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.228 116 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.228 116 G C 0.470 175.344 174.900 -0.042 0.000 1.372 116 G CA 0.562 45.631 45.100 -0.052 0.000 0.862 116 G HN 0.829 nan 8.290 nan 0.000 0.547 117 R N -0.497 119.986 120.500 -0.029 0.000 2.103 117 R HA -0.104 4.236 4.340 -0.000 0.000 0.242 117 R C 1.280 177.575 176.300 -0.008 0.000 1.142 117 R CA 2.293 58.380 56.100 -0.022 0.000 0.960 117 R CB -0.191 30.102 30.300 -0.012 0.000 0.858 117 R HN 0.581 nan 8.270 nan 0.000 0.439 118 D N -0.794 119.615 120.400 0.015 0.000 2.440 118 D HA 0.105 4.745 4.640 -0.000 0.000 0.216 118 D C -0.058 176.275 176.300 0.055 0.000 1.150 118 D CA 0.146 54.176 54.000 0.051 0.000 0.832 118 D CB 0.839 41.691 40.800 0.087 0.000 0.992 118 D HN 0.288 nan 8.370 nan 0.000 0.502 119 G N 2.035 110.832 108.800 -0.006 0.000 2.380 119 G HA2 0.226 4.186 3.960 -0.000 0.000 0.262 119 G HA3 0.226 4.186 3.960 -0.000 0.000 0.262 119 G C -1.758 173.042 174.900 -0.167 0.000 1.243 119 G CA -0.865 44.193 45.100 -0.069 0.000 0.865 119 G HN -0.114 nan 8.290 nan 0.000 0.513 120 P HA -0.046 nan 4.420 nan 0.000 0.222 120 P C 1.024 178.156 177.300 -0.280 0.000 1.147 120 P CA 0.872 63.738 63.100 -0.390 0.000 0.790 120 P CB 0.395 31.662 31.700 -0.722 0.000 0.780 121 D N -1.736 118.557 120.400 -0.179 0.000 2.349 121 D HA -0.035 4.605 4.640 -0.000 0.000 0.224 121 D C 0.525 176.802 176.300 -0.038 0.000 1.029 121 D CA 0.315 54.288 54.000 -0.046 0.000 0.879 121 D CB -0.337 40.557 40.800 0.156 0.000 0.906 121 D HN 0.143 nan 8.370 nan 0.000 0.528 122 N N 2.513 121.165 118.700 -0.079 0.000 2.438 122 N HA -0.017 4.722 4.740 -0.000 0.000 0.267 122 N C -1.496 173.952 175.510 -0.103 0.000 1.222 122 N CA -1.316 51.671 53.050 -0.105 0.000 0.930 122 N CB 1.566 39.997 38.487 -0.094 0.000 1.083 122 N HN -0.055 nan 8.380 nan 0.000 0.476 123 P HA -0.107 nan 4.420 nan 0.000 0.221 123 P C 0.684 177.939 177.300 -0.076 0.000 1.145 123 P CA 0.792 63.838 63.100 -0.090 0.000 0.795 123 P CB 0.125 31.769 31.700 -0.094 0.000 0.775 124 A N 0.059 122.833 122.820 -0.077 0.000 2.121 124 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 124 A C 1.954 179.508 177.584 -0.050 0.000 1.154 124 A CA 1.161 53.162 52.037 -0.061 0.000 0.679 124 A CB -0.984 17.979 19.000 -0.061 0.000 0.795 124 A HN 0.134 nan 8.150 nan 0.000 0.458 125 N N -0.438 118.227 118.700 -0.058 0.000 2.412 125 N HA 0.275 5.015 4.740 -0.000 0.000 0.184 125 N C 0.814 176.300 175.510 -0.041 0.000 1.101 125 N CA 1.111 54.133 53.050 -0.046 0.000 0.881 125 N CB 0.596 39.050 38.487 -0.055 0.000 0.969 125 N HN 0.606 nan 8.380 nan 0.000 0.459 126 G N 0.549 109.319 108.800 -0.050 0.000 2.315 126 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.296 126 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.296 126 G C -2.975 171.888 174.900 -0.063 0.000 1.289 126 G CA -0.969 44.106 45.100 -0.042 0.000 0.996 126 G HN -0.049 nan 8.290 nan 0.000 0.487 127 P HA 0.383 nan 4.420 nan 0.000 0.274 127 P C -0.127 177.099 177.300 -0.123 0.000 1.246 127 P CA -0.457 62.601 63.100 -0.070 0.000 0.795 127 P CB 0.420 32.092 31.700 -0.047 0.000 1.006 128 R N 1.607 122.037 120.500 -0.117 0.000 2.638 128 R HA 0.096 4.435 4.340 -0.000 0.000 0.268 128 R C -1.833 174.287 176.300 -0.300 0.000 1.006 128 R CA -1.035 54.964 56.100 -0.167 0.000 1.088 128 R CB -1.060 29.193 30.300 -0.078 0.000 0.950 128 R HN 0.467 nan 8.270 nan 0.000 0.419 129 P HA -0.015 nan 4.420 nan 0.000 0.265 129 P C -0.511 176.421 177.300 -0.614 0.000 1.193 129 P CA -0.171 62.282 63.100 -1.078 0.000 0.765 129 P CB 0.513 31.120 31.700 -1.822 0.000 0.823 130 L N 5.001 126.010 121.223 -0.356 0.000 2.257 130 L HA 0.310 4.650 4.340 -0.000 0.000 0.290 130 L C 0.104 176.973 176.870 -0.003 0.000 1.044 130 L CA -0.626 54.166 54.840 -0.080 0.000 0.810 130 L CB -0.568 41.507 42.059 0.026 0.000 1.193 130 L HN 0.290 nan 8.230 nan 0.000 0.425 131 Y N 2.149 122.515 120.300 0.110 0.000 2.310 131 Y HA 0.282 4.832 4.550 -0.000 0.000 0.326 131 Y C 0.774 176.758 175.900 0.140 0.000 1.151 131 Y CA -0.395 57.805 58.100 0.165 0.000 1.195 131 Y CB 0.753 39.294 38.460 0.135 0.000 1.210 131 Y HN 0.514 nan 8.280 nan 0.000 0.483 132 N N 1.689 120.576 118.700 0.310 0.000 2.497 132 N HA 0.376 5.116 4.740 -0.000 0.000 0.271 132 N C -1.065 174.570 175.510 0.209 0.000 1.142 132 N CA -0.259 52.919 53.050 0.212 0.000 0.965 132 N CB 0.900 39.488 38.487 0.167 0.000 1.077 132 N HN 0.403 nan 8.380 nan 0.000 0.462 133 V N -0.745 119.276 119.914 0.179 0.000 2.864 133 V HA 0.449 4.569 4.120 -0.000 0.000 0.314 133 V C 1.123 177.324 176.094 0.179 0.000 1.073 133 V CA -0.829 61.589 62.300 0.195 0.000 0.956 133 V CB 2.115 34.074 31.823 0.227 0.000 1.023 133 V HN 0.708 nan 8.190 nan 0.000 0.435 134 E N 1.969 122.295 120.200 0.210 0.000 2.106 134 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 134 E C 0.512 177.142 176.600 0.051 0.000 0.984 134 E CA 1.395 57.867 56.400 0.121 0.000 0.806 134 E CB 0.282 30.049 29.700 0.111 0.000 0.750 134 E HN 0.848 nan 8.360 nan 0.000 0.458 135 K N -1.755 118.669 120.400 0.039 0.000 2.507 135 K HA 0.260 4.580 4.320 -0.000 0.000 0.284 135 K C -0.411 176.172 176.600 -0.028 0.000 1.038 135 K CA -0.666 55.564 56.287 -0.096 0.000 0.903 135 K CB 0.694 33.014 32.500 -0.300 0.000 1.531 135 K HN -0.313 nan 8.250 nan 0.000 0.430 136 D N -0.353 120.008 120.400 -0.065 0.000 2.327 136 D HA 0.167 4.807 4.640 -0.000 0.000 0.205 136 D C -0.230 176.079 176.300 0.015 0.000 0.989 136 D CA 0.572 54.580 54.000 0.014 0.000 0.873 136 D CB 0.776 41.575 40.800 -0.002 0.000 0.955 136 D HN 0.559 nan 8.370 nan 0.000 0.515 137 A N 0.283 123.024 122.820 -0.131 0.000 2.427 137 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 137 A C -1.776 175.643 177.584 -0.275 0.000 1.036 137 A CA -0.590 51.399 52.037 -0.080 0.000 0.701 137 A CB 1.063 20.027 19.000 -0.061 0.000 1.250 137 A HN -0.037 nan 8.150 nan 0.000 0.412 138 Y N 1.218 121.498 120.300 -0.034 0.000 2.326 138 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 138 Y C -0.240 175.638 175.900 -0.035 0.000 0.962 138 Y CA -0.707 57.374 58.100 -0.031 0.000 1.167 138 Y CB 2.304 40.741 38.460 -0.037 0.000 1.148 138 Y HN 0.427 nan 8.280 nan 0.000 0.463 139 V N 4.852 124.802 119.914 0.059 0.000 2.577 139 V HA 0.261 4.381 4.120 -0.000 0.000 0.303 139 V C -0.602 175.505 176.094 0.022 0.000 1.042 139 V CA -1.016 61.300 62.300 0.027 0.000 0.872 139 V CB 2.053 33.873 31.823 -0.004 0.000 0.998 139 V HN 0.565 nan 8.190 nan 0.000 0.423 140 L N 5.210 126.441 121.223 0.013 0.000 2.534 140 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 140 L C 0.787 177.655 176.870 -0.004 0.000 1.178 140 L CA 0.719 55.561 54.840 0.004 0.000 0.907 140 L CB 0.238 42.289 42.059 -0.013 0.000 1.164 140 L HN 0.853 nan 8.230 nan 0.000 0.482 141 A N 3.615 126.434 122.820 -0.002 0.000 2.386 141 A HA 0.507 4.827 4.320 -0.000 0.000 0.248 141 A C 1.283 178.861 177.584 -0.010 0.000 1.082 141 A CA 0.250 52.283 52.037 -0.007 0.000 0.789 141 A CB 0.080 19.077 19.000 -0.005 0.000 1.025 141 A HN 1.012 nan 8.150 nan 0.000 0.490 142 E N 1.278 121.471 120.200 -0.011 0.000 2.118 142 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 142 E C 1.547 178.140 176.600 -0.011 0.000 0.992 142 E CA 1.695 58.087 56.400 -0.012 0.000 0.804 142 E CB -0.703 28.990 29.700 -0.012 0.000 0.741 142 E HN 1.323 nan 8.360 nan 0.000 0.458 143 G N -0.559 108.236 108.800 -0.009 0.000 3.518 143 G HA2 0.336 4.296 3.960 -0.000 0.000 0.273 143 G HA3 0.336 4.296 3.960 -0.000 0.000 0.273 143 G C 0.295 175.192 174.900 -0.006 0.000 1.199 143 G CA -0.189 44.906 45.100 -0.008 0.000 0.899 143 G HN 0.221 nan 8.290 nan 0.000 0.533 144 Q N -0.654 119.141 119.800 -0.007 0.000 2.413 144 Q HA 0.337 4.677 4.340 -0.000 0.000 0.276 144 Q C -0.259 175.735 176.000 -0.010 0.000 1.099 144 Q CA -0.566 55.234 55.803 -0.005 0.000 0.814 144 Q CB 1.906 30.644 28.738 -0.001 0.000 1.379 144 Q HN 0.304 nan 8.270 nan 0.000 0.436 145 N N -0.257 118.437 118.700 -0.010 0.000 2.159 145 N HA 0.081 4.820 4.740 -0.000 0.000 0.217 145 N C -0.579 174.921 175.510 -0.018 0.000 1.223 145 N CA 0.063 53.103 53.050 -0.017 0.000 0.896 145 N CB 1.476 39.954 38.487 -0.015 0.000 1.064 145 N HN 0.449 nan 8.380 nan 0.000 0.518 146 E N 1.090 121.284 120.200 -0.009 0.000 2.356 146 E HA 0.433 4.782 4.350 -0.000 0.000 0.275 146 E C -2.021 174.582 176.600 0.005 0.000 0.904 146 E CA -0.808 55.588 56.400 -0.006 0.000 0.757 146 E CB 1.817 31.516 29.700 -0.001 0.000 1.232 146 E HN -0.120 nan 8.360 nan 0.000 0.442 147 L N 2.863 124.091 121.223 0.008 0.000 2.385 147 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 147 L C -1.417 175.469 176.870 0.028 0.000 0.990 147 L CA -0.152 54.705 54.840 0.027 0.000 0.821 147 L CB 1.727 43.802 42.059 0.027 0.000 1.279 147 L HN 0.569 nan 8.230 nan 0.000 0.412 148 Q N 3.959 123.785 119.800 0.043 0.000 2.309 148 Q HA 0.657 4.997 4.340 -0.000 0.000 0.264 148 Q C -1.345 174.656 176.000 0.002 0.000 1.008 148 Q CA -0.944 54.874 55.803 0.025 0.000 0.853 148 Q CB 2.969 31.723 28.738 0.025 0.000 1.314 148 Q HN 0.499 nan 8.270 nan 0.000 0.448 149 V N 3.832 123.703 119.914 -0.071 0.000 2.320 149 V HA 0.292 4.412 4.120 -0.000 0.000 0.268 149 V C -2.163 173.851 176.094 -0.133 0.000 1.021 149 V CA -1.301 60.824 62.300 -0.292 0.000 0.813 149 V CB 0.789 32.323 31.823 -0.483 0.000 1.054 149 V HN 0.651 nan 8.190 nan 0.000 0.444 153 Y N 1.128 121.611 120.300 0.306 0.000 2.457 153 Y HA 0.664 5.214 4.550 -0.000 0.000 0.343 153 Y C -1.031 174.985 175.900 0.194 0.000 0.994 153 Y CA -0.433 57.715 58.100 0.079 0.000 1.031 153 Y CB 2.447 40.699 38.460 -0.347 0.000 1.246 153 Y HN 0.975 nan 8.280 nan 0.000 0.449 154 T N 6.277 120.431 114.554 -0.667 0.000 2.792 154 T HA 0.281 4.631 4.350 -0.000 0.000 0.280 154 T C -0.843 173.370 174.700 -0.811 0.000 0.990 154 T CA -0.796 61.033 62.100 -0.451 0.000 0.960 154 T CB 0.727 69.472 68.868 -0.206 0.000 0.939 154 T HN 0.685 nan 8.240 nan 0.000 0.439 155 D N 2.098 122.297 120.400 -0.334 0.000 2.433 155 D HA 0.366 5.006 4.640 -0.000 0.000 0.255 155 D C 1.523 177.774 176.300 -0.082 0.000 1.226 155 D CA -0.656 53.246 54.000 -0.163 0.000 1.015 155 D CB 0.328 41.258 40.800 0.217 0.000 1.091 155 D HN 0.415 nan 8.370 nan 0.000 0.527 156 A N -0.100 122.719 122.820 -0.003 0.000 1.978 156 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 156 A C 2.077 179.661 177.584 0.000 0.000 1.170 156 A CA 2.284 54.320 52.037 -0.002 0.000 0.636 156 A CB -1.146 17.865 19.000 0.018 0.000 0.810 156 A HN 0.712 nan 8.150 nan 0.000 0.448 157 A N -2.257 120.576 122.820 0.021 0.000 2.218 157 A HA 0.423 4.743 4.320 -0.000 0.000 0.209 157 A C 1.782 179.369 177.584 0.005 0.000 1.168 157 A CA 1.171 53.219 52.037 0.020 0.000 0.804 157 A CB -0.707 18.316 19.000 0.038 0.000 0.834 157 A HN 1.876 nan 8.150 nan 0.000 0.482 158 G N -0.515 108.280 108.800 -0.008 0.000 2.157 158 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.239 158 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.239 158 G C -0.174 174.708 174.900 -0.031 0.000 0.982 158 G CA 0.009 45.093 45.100 -0.027 0.000 0.650 158 G HN 0.479 nan 8.290 nan 0.000 0.527 159 N N 0.984 119.680 118.700 -0.006 0.000 2.530 159 N HA 0.418 5.158 4.740 -0.000 0.000 0.273 159 N C -0.039 175.398 175.510 -0.122 0.000 1.173 159 N CA 0.615 53.612 53.050 -0.089 0.000 0.967 159 N CB 0.958 39.393 38.487 -0.086 0.000 1.109 159 N HN 0.187 nan 8.380 nan 0.000 0.453 160 T N 2.038 116.440 114.554 -0.253 0.000 2.794 160 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 160 T C -0.443 174.093 174.700 -0.272 0.000 0.987 160 T CA -0.326 61.700 62.100 -0.124 0.000 0.993 160 T CB 0.158 68.992 68.868 -0.056 0.000 0.939 160 T HN 0.185 nan 8.240 nan 0.000 0.449 161 F N 1.750 121.801 119.950 0.168 0.000 2.460 161 F HA 0.430 4.957 4.527 -0.000 0.000 0.341 161 F C 0.670 176.678 175.800 0.346 0.000 1.130 161 F CA -0.797 57.369 58.000 0.277 0.000 0.962 161 F CB 1.742 40.968 39.000 0.377 0.000 1.171 161 F HN 0.366 nan 8.300 nan 0.000 0.436 162 T N 3.440 118.217 114.554 0.371 0.000 2.779 162 T HA 0.355 4.705 4.350 -0.000 0.000 0.280 162 T C -0.684 174.078 174.700 0.102 0.000 0.987 162 T CA -0.885 61.357 62.100 0.236 0.000 0.966 162 T CB 1.374 70.313 68.868 0.118 0.000 0.933 162 T HN 0.459 nan 8.240 nan 0.000 0.442 163 K N 2.559 122.886 120.400 -0.120 0.000 2.323 163 K HA 0.568 4.888 4.320 -0.000 0.000 0.259 163 K C -1.083 175.243 176.600 -0.456 0.000 0.947 163 K CA -0.466 55.514 56.287 -0.512 0.000 0.819 163 K CB 1.006 33.019 32.500 -0.812 0.000 1.109 163 K HN 0.533 nan 8.250 nan 0.000 0.429 164 T N 4.192 118.456 114.554 -0.483 0.000 2.841 164 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 164 T C -0.939 173.516 174.700 -0.409 0.000 0.991 164 T CA -0.491 61.426 62.100 -0.305 0.000 0.966 164 T CB 0.306 69.082 68.868 -0.153 0.000 0.962 164 T HN 0.287 nan 8.240 nan 0.000 0.438 165 F N 2.024 121.854 119.950 -0.200 0.000 2.404 165 F HA 0.532 5.059 4.527 -0.000 0.000 0.345 165 F C 0.225 175.958 175.800 -0.111 0.000 1.110 165 F CA -0.863 57.049 58.000 -0.146 0.000 1.130 165 F CB 1.018 39.921 39.000 -0.161 0.000 1.129 165 F HN 0.163 nan 8.300 nan 0.000 0.500 166 V N 5.498 125.456 119.914 0.073 0.000 2.407 166 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 166 V C -0.475 175.640 176.094 0.036 0.000 1.018 166 V CA -0.677 61.645 62.300 0.037 0.000 0.842 166 V CB 1.354 33.185 31.823 0.013 0.000 0.996 166 V HN 0.462 nan 8.190 nan 0.000 0.426 167 L N 4.810 126.041 121.223 0.014 0.000 2.342 167 L HA 0.691 5.030 4.340 -0.000 0.000 0.271 167 L C -0.092 176.758 176.870 -0.033 0.000 1.008 167 L CA -0.396 54.432 54.840 -0.020 0.000 0.818 167 L CB 1.884 43.920 42.059 -0.038 0.000 1.296 167 L HN 0.491 nan 8.230 nan 0.000 0.427 168 K N 0.760 121.124 120.400 -0.060 0.000 2.375 168 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 168 K C -0.773 175.771 176.600 -0.093 0.000 0.942 168 K CA -1.091 55.162 56.287 -0.058 0.000 0.806 168 K CB 2.333 34.807 32.500 -0.042 0.000 1.227 168 K HN 0.425 nan 8.250 nan 0.000 0.430 169 R N 0.642 121.097 120.500 -0.075 0.000 2.485 169 R HA -0.085 4.255 4.340 -0.000 0.000 0.304 169 R C 0.653 176.881 176.300 -0.121 0.000 0.934 169 R CA 1.875 57.922 56.100 -0.088 0.000 1.102 169 R CB -0.336 29.930 30.300 -0.057 0.000 0.906 169 R HN 0.931 nan 8.270 nan 0.000 0.407 170 G N 3.057 111.750 108.800 -0.177 0.000 2.168 170 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.263 170 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.263 170 G C -0.290 174.401 174.900 -0.349 0.000 0.977 170 G CA 0.438 45.403 45.100 -0.226 0.000 0.659 170 G HN 0.713 nan 8.290 nan 0.000 0.533 171 D N -0.862 119.322 120.400 -0.359 0.000 2.256 171 D HA 0.541 5.181 4.640 -0.000 0.000 0.240 171 D C 0.624 176.609 176.300 -0.524 0.000 1.062 171 D CA -0.811 52.999 54.000 -0.317 0.000 0.832 171 D CB 0.694 41.405 40.800 -0.148 0.000 1.135 171 D HN 0.102 nan 8.370 nan 0.000 0.484 172 Y N 1.121 121.175 120.300 -0.411 0.000 2.466 172 Y HA 0.314 4.864 4.550 -0.000 0.000 0.272 172 Y C 0.978 176.366 175.900 -0.853 0.000 1.169 172 Y CA -0.235 57.416 58.100 -0.748 0.000 1.285 172 Y CB 0.406 38.149 38.460 -1.196 0.000 1.078 172 Y HN 0.355 nan 8.280 nan 0.000 0.523 173 A N 0.736 123.343 122.820 -0.355 0.000 2.252 173 A HA 0.616 4.936 4.320 -0.000 0.000 0.309 173 A C -0.749 176.812 177.584 -0.038 0.000 1.285 173 A CA -0.435 51.553 52.037 -0.082 0.000 0.900 173 A CB 0.177 19.277 19.000 0.167 0.000 1.157 173 A HN 0.007 nan 8.150 nan 0.000 0.536 174 V N 4.564 124.468 119.914 -0.017 0.000 2.370 174 V HA 0.222 4.342 4.120 -0.000 0.000 0.283 174 V C -0.306 175.844 176.094 0.094 0.000 1.023 174 V CA -1.030 61.286 62.300 0.027 0.000 0.857 174 V CB 1.315 33.156 31.823 0.029 0.000 0.985 174 V HN 0.874 nan 8.190 nan 0.000 0.443 175 N N 3.252 122.006 118.700 0.091 0.000 2.514 175 N HA 0.415 5.155 4.740 -0.000 0.000 0.277 175 N C -0.636 174.887 175.510 0.022 0.000 1.126 175 N CA -0.189 52.922 53.050 0.101 0.000 0.978 175 N CB 2.023 40.557 38.487 0.079 0.000 1.106 175 N HN 0.401 nan 8.380 nan 0.000 0.461 176 V N 2.971 122.893 119.914 0.013 0.000 2.376 176 V HA 0.345 4.464 4.120 -0.000 0.000 0.287 176 V C -0.485 175.476 176.094 -0.223 0.000 1.015 176 V CA -0.877 61.275 62.300 -0.247 0.000 0.834 176 V CB 1.026 32.755 31.823 -0.155 0.000 1.001 176 V HN 0.542 nan 8.190 nan 0.000 0.428 177 N N 3.374 121.865 118.700 -0.348 0.000 2.314 177 N HA 0.635 5.375 4.740 -0.000 0.000 0.304 177 N C -1.340 173.956 175.510 -0.356 0.000 1.073 177 N CA -0.453 52.485 53.050 -0.186 0.000 0.822 177 N CB 2.260 40.694 38.487 -0.087 0.000 1.280 177 N HN 0.490 nan 8.380 nan 0.000 0.489 178 Y N 0.114 120.390 120.300 -0.040 0.000 2.468 178 Y HA 0.423 4.973 4.550 -0.000 0.000 0.342 178 Y C -0.101 175.811 175.900 0.019 0.000 1.021 178 Y CA -0.827 57.271 58.100 -0.003 0.000 1.079 178 Y CB 1.611 40.091 38.460 0.034 0.000 1.226 178 Y HN 0.370 nan 8.280 nan 0.000 0.460 179 N N 0.861 119.678 118.700 0.194 0.000 2.399 179 N HA 0.602 5.342 4.740 -0.000 0.000 0.280 179 N C -1.817 173.740 175.510 0.078 0.000 1.008 179 N CA -0.524 52.590 53.050 0.106 0.000 0.894 179 N CB 1.963 40.483 38.487 0.056 0.000 1.273 179 N HN 0.229 nan 8.380 nan 0.000 0.486 180 V N 2.202 122.113 119.914 -0.005 0.000 2.384 180 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 180 V C -0.341 175.626 176.094 -0.212 0.000 1.020 180 V CA -0.639 61.541 62.300 -0.201 0.000 0.850 180 V CB 1.300 33.023 31.823 -0.167 0.000 0.987 180 V HN 0.585 nan 8.190 nan 0.000 0.436 181 Q N 4.393 124.023 119.800 -0.284 0.000 2.340 181 Q HA 0.319 4.659 4.340 -0.000 0.000 0.259 181 Q C -0.377 175.495 176.000 -0.213 0.000 0.964 181 Q CA -0.018 55.673 55.803 -0.185 0.000 0.900 181 Q CB 0.967 29.629 28.738 -0.127 0.000 1.228 181 Q HN 0.689 nan 8.270 nan 0.000 0.449 182 N N 3.207 121.823 118.700 -0.141 0.000 2.469 182 N HA 0.274 5.014 4.740 -0.000 0.000 0.239 182 N C -0.335 175.133 175.510 -0.070 0.000 1.053 182 N CA 0.188 53.174 53.050 -0.107 0.000 0.937 182 N CB 1.097 39.543 38.487 -0.068 0.000 1.163 182 N HN 0.693 nan 8.380 nan 0.000 0.509 183 A N 2.403 125.182 122.820 -0.067 0.000 2.178 183 A HA 0.301 4.620 4.320 -0.000 0.000 0.211 183 A C 1.142 178.711 177.584 -0.026 0.000 1.157 183 A CA 0.547 52.558 52.037 -0.043 0.000 0.780 183 A CB -0.260 18.715 19.000 -0.042 0.000 0.828 183 A HN 0.587 nan 8.150 nan 0.000 0.476 184 G N -1.277 107.511 108.800 -0.021 0.000 2.531 184 G HA2 0.419 4.379 3.960 -0.000 0.000 0.281 184 G HA3 0.419 4.379 3.960 -0.000 0.000 0.281 184 G C 0.251 175.147 174.900 -0.007 0.000 1.382 184 G CA -0.228 44.867 45.100 -0.009 0.000 1.045 184 G HN 0.243 nan 8.290 nan 0.000 0.533 185 E N -0.971 119.228 120.200 -0.002 0.000 2.481 185 E HA 0.069 4.419 4.350 -0.000 0.000 0.198 185 E C 0.218 176.818 176.600 0.000 0.000 1.027 185 E CA 0.086 56.484 56.400 -0.002 0.000 0.900 185 E CB 0.402 30.101 29.700 -0.002 0.000 0.993 185 E HN 0.502 nan 8.360 nan 0.000 0.482 186 K N 0.932 121.334 120.400 0.003 0.000 2.259 186 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 186 K C -3.014 173.590 176.600 0.006 0.000 0.942 186 K CA -2.286 54.004 56.287 0.005 0.000 0.816 186 K CB 1.630 34.136 32.500 0.009 0.000 1.155 186 K HN -0.349 nan 8.250 nan 0.000 0.428 187 P HA 0.023 nan 4.420 nan 0.000 0.268 187 P C -1.001 176.308 177.300 0.015 0.000 1.205 187 P CA -0.132 62.972 63.100 0.006 0.000 0.771 187 P CB 0.435 32.138 31.700 0.005 0.000 0.858 188 L N 2.406 123.641 121.223 0.020 0.000 2.272 188 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 188 L C 0.816 177.709 176.870 0.037 0.000 1.032 188 L CA -0.400 54.466 54.840 0.043 0.000 0.810 188 L CB 0.885 42.982 42.059 0.063 0.000 1.205 188 L HN 0.365 nan 8.230 nan 0.000 0.422 189 E N 4.629 124.849 120.200 0.033 0.000 2.130 189 E HA 0.367 4.716 4.350 -0.000 0.000 0.284 189 E C -1.034 175.581 176.600 0.024 0.000 1.018 189 E CA -0.549 55.863 56.400 0.019 0.000 0.817 189 E CB 0.794 30.498 29.700 0.006 0.000 1.078 189 E HN 0.348 nan 8.360 nan 0.000 0.396 190 I N 3.345 123.927 120.570 0.020 0.000 2.466 190 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 190 I C -0.363 175.745 176.117 -0.015 0.000 1.026 190 I CA -0.596 60.712 61.300 0.013 0.000 1.078 190 I CB 1.527 39.547 38.000 0.034 0.000 1.249 190 I HN 0.360 nan 8.210 nan 0.000 0.429 191 S N 4.593 120.274 115.700 -0.033 0.000 2.640 191 S HA 0.361 4.831 4.470 -0.000 0.000 0.320 191 S C -0.227 174.334 174.600 -0.065 0.000 1.097 191 S CA -0.256 57.921 58.200 -0.038 0.000 1.092 191 S CB 1.006 64.182 63.200 -0.039 0.000 0.988 191 S HN 0.643 nan 8.310 nan 0.000 0.470 192 S N 3.936 119.573 115.700 -0.104 0.000 2.572 192 S HA 0.593 5.063 4.470 -0.000 0.000 0.279 192 S C -0.437 174.022 174.600 -0.236 0.000 1.341 192 S CA -0.322 57.743 58.200 -0.225 0.000 1.043 192 S CB -0.197 62.903 63.200 -0.166 0.000 0.887 192 S HN 0.661 nan 8.310 nan 0.000 0.516 193 F N 0.927 120.567 119.950 -0.516 0.000 2.613 193 F HA 0.867 5.394 4.527 -0.000 0.000 0.314 193 F C -0.112 175.077 175.800 -1.018 0.000 1.075 193 F CA -0.905 56.576 58.000 -0.866 0.000 0.945 193 F CB 1.195 39.894 39.000 -0.502 0.000 1.310 193 F HN 0.624 nan 8.300 nan 0.000 0.467 194 G N 1.522 109.572 108.800 -1.251 0.000 2.643 194 G HA2 0.526 4.486 3.960 -0.000 0.000 0.305 194 G HA3 0.526 4.486 3.960 -0.000 0.000 0.305 194 G C -2.438 172.210 174.900 -0.420 0.000 1.387 194 G CA -0.779 43.504 45.100 -1.361 0.000 0.982 194 G HN 0.953 nan 8.290 nan 0.000 0.501 195 Q N 1.888 121.720 119.800 0.053 0.000 2.347 195 Q HA 0.635 4.975 4.340 -0.000 0.000 0.271 195 Q C -1.416 174.909 176.000 0.542 0.000 1.064 195 Q CA -0.753 55.251 55.803 0.335 0.000 0.800 195 Q CB 2.099 31.043 28.738 0.342 0.000 1.304 195 Q HN 0.489 nan 8.270 nan 0.000 0.438 196 L N 3.594 125.089 121.223 0.453 0.000 2.313 196 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 196 L C -0.623 176.403 176.870 0.261 0.000 1.013 196 L CA -0.619 54.469 54.840 0.413 0.000 0.816 196 L CB 1.677 43.990 42.059 0.423 0.000 1.236 196 L HN 0.550 nan 8.230 nan 0.000 0.419 197 K N 3.978 124.519 120.400 0.234 0.000 2.378 197 K HA 0.608 4.928 4.320 -0.000 0.000 0.252 197 K C -1.394 175.215 176.600 0.015 0.000 0.931 197 K CA -0.573 55.766 56.287 0.087 0.000 0.794 197 K CB 2.314 34.867 32.500 0.087 0.000 1.181 197 K HN 0.628 nan 8.250 nan 0.000 0.425 198 Q N 2.339 122.030 119.800 -0.182 0.000 2.352 198 Q HA 0.222 4.561 4.340 -0.000 0.000 0.270 198 Q C -1.396 174.388 176.000 -0.359 0.000 1.006 198 Q CA -0.621 54.978 55.803 -0.339 0.000 0.880 198 Q CB 2.006 30.444 28.738 -0.500 0.000 1.392 198 Q HN 0.754 nan 8.270 nan 0.000 0.401 199 S N 4.090 119.592 115.700 -0.330 0.000 2.673 199 S HA -0.001 4.469 4.470 -0.000 0.000 0.308 199 S C 1.343 175.912 174.600 -0.052 0.000 1.246 199 S CA 0.161 58.284 58.200 -0.128 0.000 1.077 199 S CB 0.095 63.308 63.200 0.022 0.000 0.814 199 S HN 0.601 nan 8.310 nan 0.000 0.503 200 I N 2.100 122.613 120.570 -0.095 0.000 2.286 200 I HA -0.122 4.047 4.170 -0.000 0.000 0.248 200 I C 1.048 177.257 176.117 0.154 0.000 1.115 200 I CA 0.995 62.271 61.300 -0.040 0.000 1.392 200 I CB -0.127 37.853 38.000 -0.033 0.000 1.065 200 I HN 0.485 nan 8.210 nan 0.000 0.418 201 T N 2.173 116.806 114.554 0.133 0.000 2.797 201 T HA 0.358 4.708 4.350 -0.000 0.000 0.279 201 T C -0.053 174.748 174.700 0.169 0.000 0.991 201 T CA -0.618 61.566 62.100 0.139 0.000 0.979 201 T CB 2.075 70.999 68.868 0.094 0.000 0.943 201 T HN -0.180 nan 8.240 nan 0.000 0.444 219 R N 1.258 121.766 120.500 0.013 0.000 2.221 219 R HA 0.608 4.947 4.340 -0.000 0.000 0.327 219 R C 0.156 176.204 176.300 -0.420 0.000 1.033 219 R CA 0.571 56.601 56.100 -0.117 0.000 0.887 219 R CB 0.546 30.808 30.300 -0.064 0.000 1.057 219 R HN 0.341 nan 8.270 nan 0.000 0.455 220 G N 1.528 109.978 108.800 -0.584 0.000 2.325 220 G HA2 0.438 4.398 3.960 -0.000 0.000 0.295 220 G HA3 0.438 4.398 3.960 -0.000 0.000 0.295 220 G C -1.901 172.775 174.900 -0.373 0.000 1.274 220 G CA -0.247 44.283 45.100 -0.950 0.000 0.857 220 G HN 0.732 nan 8.290 nan 0.000 0.499 221 A N -1.219 121.580 122.820 -0.035 0.000 2.299 221 A HA 1.104 5.423 4.320 -0.000 0.000 0.332 221 A C 0.221 177.901 177.584 0.161 0.000 1.131 221 A CA 0.406 52.578 52.037 0.224 0.000 0.844 221 A CB 1.392 20.619 19.000 0.379 0.000 1.251 221 A HN 2.536 nan 8.150 nan 0.000 0.486 222 A N -0.558 122.371 122.820 0.181 0.000 2.610 222 A HA 0.810 5.130 4.320 -0.000 0.000 0.291 222 A C -1.180 176.438 177.584 0.058 0.000 1.086 222 A CA -0.247 51.788 52.037 -0.003 0.000 0.677 222 A CB 0.899 19.844 19.000 -0.091 0.000 1.278 222 A HN 2.144 nan 8.150 nan 0.000 0.414 223 Y N -1.226 118.803 120.300 -0.453 0.000 2.655 223 Y HA 0.868 5.418 4.550 -0.000 0.000 0.336 223 Y C -0.530 174.627 175.900 -1.238 0.000 1.154 223 Y CA -0.590 57.057 58.100 -0.756 0.000 1.055 223 Y CB 1.141 39.283 38.460 -0.530 0.000 1.295 223 Y HN 1.125 nan 8.280 nan 0.000 0.465 224 S N 0.830 115.654 115.700 -1.460 0.000 2.549 224 S HA 0.826 5.296 4.470 -0.000 0.000 0.280 224 S C -1.133 173.031 174.600 -0.725 0.000 1.109 224 S CA 0.121 57.599 58.200 -1.204 0.000 0.905 224 S CB 1.481 63.724 63.200 -1.594 0.000 1.081 224 S HN 1.370 nan 8.310 nan 0.000 0.477 225 T N 1.518 115.847 114.554 -0.374 0.000 2.883 225 T HA 0.635 4.985 4.350 -0.000 0.000 0.296 225 T C -2.447 172.222 174.700 -0.052 0.000 1.117 225 T CA -1.749 60.249 62.100 -0.169 0.000 1.006 225 T CB 1.196 70.034 68.868 -0.051 0.000 1.191 225 T HN 0.285 nan 8.240 nan 0.000 0.508 226 P HA -0.106 nan 4.420 nan 0.000 0.216 226 P C 0.930 178.256 177.300 0.044 0.000 1.154 226 P CA 1.338 64.489 63.100 0.085 0.000 0.865 226 P CB 0.031 31.782 31.700 0.086 0.000 0.789 227 D N -1.334 119.077 120.400 0.017 0.000 2.162 227 D HA -0.148 4.492 4.640 -0.000 0.000 0.203 227 D C 1.946 178.219 176.300 -0.045 0.000 0.967 227 D CA 0.865 54.865 54.000 0.001 0.000 0.840 227 D CB -0.195 40.614 40.800 0.017 0.000 0.972 227 D HN 0.005 nan 8.370 nan 0.000 0.482 228 E N 0.136 120.289 120.200 -0.080 0.000 2.170 228 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 228 E C 1.101 177.564 176.600 -0.228 0.000 0.981 228 E CA 0.857 57.175 56.400 -0.138 0.000 0.830 228 E CB 0.156 29.771 29.700 -0.141 0.000 0.775 228 E HN 0.147 nan 8.360 nan 0.000 0.470 229 K N -2.479 117.739 120.400 -0.304 0.000 8.623 229 K HA -0.331 3.988 4.320 -0.000 0.000 0.494 229 K C -0.185 176.203 176.600 -0.353 0.000 0.366 229 K CA 1.999 57.954 56.287 -0.554 0.000 1.954 229 K CB -1.174 30.949 32.500 -0.628 0.000 0.699 229 K HN 0.314 nan 8.250 nan 0.000 0.968 230 Y N 0.864 120.907 120.300 -0.428 0.000 2.519 230 Y HA 0.479 5.029 4.550 -0.000 0.000 0.336 230 Y C -1.801 173.826 175.900 -0.455 0.000 1.089 230 Y CA -0.868 56.991 58.100 -0.402 0.000 1.025 230 Y CB 2.551 40.886 38.460 -0.208 0.000 1.318 230 Y HN 0.176 nan 8.280 nan 0.000 0.452 231 E N 4.123 123.659 120.200 -1.108 0.000 2.304 231 E HA 0.334 4.684 4.350 -0.000 0.000 0.277 231 E C -2.028 174.085 176.600 -0.812 0.000 0.898 231 E CA -0.848 55.047 56.400 -0.842 0.000 0.764 231 E CB 1.457 30.501 29.700 -1.093 0.000 1.216 231 E HN 0.375 nan 8.360 nan 0.000 0.419 232 K N 3.572 123.764 120.400 -0.347 0.000 2.201 232 K HA 0.276 4.596 4.320 -0.000 0.000 0.278 232 K C -1.473 175.109 176.600 -0.030 0.000 1.027 232 K CA -0.546 55.654 56.287 -0.145 0.000 0.909 232 K CB 0.650 33.147 32.500 -0.005 0.000 1.062 232 K HN 0.641 nan 8.250 nan 0.000 0.465 233 Y N 3.305 123.585 120.300 -0.033 0.000 2.326 233 Y HA 0.256 4.806 4.550 -0.000 0.000 0.331 233 Y C -0.192 175.740 175.900 0.054 0.000 0.962 233 Y CA -0.632 57.500 58.100 0.054 0.000 1.167 233 Y CB 1.066 39.613 38.460 0.145 0.000 1.148 233 Y HN 0.398 nan 8.280 nan 0.000 0.463 234 K N 5.125 125.512 120.400 -0.021 0.000 2.270 234 K HA 0.089 4.409 4.320 -0.000 0.000 0.276 234 K C 0.348 177.114 176.600 0.276 0.000 1.023 234 K CA -0.345 55.964 56.287 0.037 0.000 0.955 234 K CB 0.643 33.112 32.500 -0.051 0.000 0.975 234 K HN 0.607 nan 8.250 nan 0.000 0.471 235 F N 1.617 121.624 119.950 0.096 0.000 2.216 235 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 235 F C 1.664 177.510 175.800 0.077 0.000 1.085 235 F CA 1.157 59.215 58.000 0.096 0.000 1.326 235 F CB -0.425 38.616 39.000 0.068 0.000 1.027 235 F HN 0.612 nan 8.300 nan 0.000 0.497 236 D N -0.461 120.077 120.400 0.230 0.000 2.144 236 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 236 D C 2.244 178.607 176.300 0.106 0.000 0.984 236 D CA 1.702 55.779 54.000 0.129 0.000 0.834 236 D CB -0.473 40.367 40.800 0.068 0.000 0.955 236 D HN 0.191 nan 8.370 nan 0.000 0.465 237 T N 0.799 115.413 114.554 0.099 0.000 2.777 237 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 237 T C 2.239 177.053 174.700 0.191 0.000 1.040 237 T CA 0.501 62.652 62.100 0.085 0.000 1.141 237 T CB -0.107 68.724 68.868 -0.062 0.000 0.868 237 T HN 0.163 nan 8.240 nan 0.000 0.444 238 I N 1.497 122.234 120.570 0.279 0.000 2.226 238 I HA -0.164 4.005 4.170 -0.000 0.000 0.245 238 I C 2.938 179.130 176.117 0.124 0.000 1.100 238 I CA 1.055 62.490 61.300 0.227 0.000 1.374 238 I CB -0.489 37.633 38.000 0.203 0.000 1.057 238 I HN 0.188 nan 8.210 nan 0.000 0.413 239 A N 0.174 123.060 122.820 0.110 0.000 1.978 239 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 239 A C 1.737 179.357 177.584 0.059 0.000 1.170 239 A CA 1.870 53.948 52.037 0.068 0.000 0.636 239 A CB -0.497 18.546 19.000 0.071 0.000 0.810 239 A HN 0.342 nan 8.150 nan 0.000 0.448 240 D N -0.111 120.330 120.400 0.069 0.000 2.352 240 D HA -0.013 4.626 4.640 -0.000 0.000 0.232 240 D C 0.098 176.431 176.300 0.056 0.000 1.055 240 D CA 0.194 54.226 54.000 0.054 0.000 0.891 240 D CB -0.326 40.502 40.800 0.047 0.000 0.897 240 D HN 0.301 nan 8.370 nan 0.000 0.529 241 N N 1.328 120.067 118.700 0.066 0.000 2.727 241 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 241 N C -1.006 174.548 175.510 0.074 0.000 1.048 241 N CA 0.648 53.735 53.050 0.062 0.000 0.714 241 N CB -0.953 37.556 38.487 0.036 0.000 0.959 241 N HN 0.459 nan 8.380 nan 0.000 0.544 242 E N 0.379 120.645 120.200 0.111 0.000 2.102 242 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 242 E C -0.406 176.335 176.600 0.234 0.000 0.894 242 E CA -0.644 55.836 56.400 0.135 0.000 0.746 242 E CB 0.934 30.701 29.700 0.111 0.000 1.129 242 E HN 0.171 nan 8.360 nan 0.000 0.416 243 N N 2.072 120.876 118.700 0.173 0.000 2.362 243 N HA 0.341 5.081 4.740 -0.000 0.000 0.299 243 N C -0.905 174.636 175.510 0.052 0.000 1.170 243 N CA -0.777 52.342 53.050 0.115 0.000 0.825 243 N CB 1.852 40.368 38.487 0.048 0.000 1.299 243 N HN 0.271 nan 8.380 nan 0.000 0.502 244 L N 1.720 122.819 121.223 -0.206 0.000 2.439 244 L HA 0.318 4.658 4.340 -0.000 0.000 0.269 244 L C -0.168 176.663 176.870 -0.064 0.000 1.179 244 L CA 0.309 55.026 54.840 -0.204 0.000 0.828 244 L CB 0.049 41.790 42.059 -0.531 0.000 1.106 244 L HN 0.590 nan 8.230 nan 0.000 0.467 245 N N 4.463 123.143 118.700 -0.033 0.000 2.976 245 N HA 0.285 5.025 4.740 -0.000 0.000 0.220 245 N C -1.566 173.946 175.510 0.002 0.000 1.428 245 N CA -0.368 52.684 53.050 0.003 0.000 0.748 245 N CB 0.201 38.693 38.487 0.008 0.000 1.484 245 N HN 0.590 nan 8.380 nan 0.000 0.578 246 I N -1.433 119.137 120.570 0.001 0.000 2.892 246 I HA 0.804 4.974 4.170 -0.000 0.000 0.306 246 I C -0.650 175.518 176.117 0.085 0.000 1.078 246 I CA -0.742 60.577 61.300 0.032 0.000 1.032 246 I CB 2.392 40.395 38.000 0.006 0.000 1.229 246 I HN 0.047 nan 8.210 nan 0.000 0.435 247 S N 2.172 117.925 115.700 0.088 0.000 2.521 247 S HA 0.762 5.232 4.470 -0.000 0.000 0.295 247 S C -0.774 173.905 174.600 0.132 0.000 1.098 247 S CA -0.622 57.625 58.200 0.078 0.000 0.999 247 S CB 1.680 64.893 63.200 0.021 0.000 1.034 247 S HN 0.786 nan 8.310 nan 0.000 0.483 248 S N 1.602 117.411 115.700 0.182 0.000 2.543 248 S HA 0.385 4.855 4.470 -0.000 0.000 0.274 248 S C -1.524 173.194 174.600 0.197 0.000 1.149 248 S CA -0.866 57.457 58.200 0.205 0.000 0.866 248 S CB 0.771 64.128 63.200 0.262 0.000 1.111 248 S HN 0.593 nan 8.310 nan 0.000 0.457 249 K N 1.969 122.452 120.400 0.138 0.000 2.355 249 K HA 0.471 4.791 4.320 -0.000 0.000 0.270 249 K C 1.062 177.765 176.600 0.171 0.000 1.003 249 K CA 0.766 57.129 56.287 0.126 0.000 0.957 249 K CB 0.184 32.739 32.500 0.092 0.000 0.939 249 K HN 1.097 nan 8.250 nan 0.000 0.482 250 G N 1.002 109.904 108.800 0.170 0.000 2.569 250 G HA2 0.007 3.967 3.960 -0.000 0.000 0.259 250 G HA3 0.007 3.967 3.960 -0.000 0.000 0.259 250 G C 0.275 175.339 174.900 0.274 0.000 1.263 250 G CA -0.179 45.034 45.100 0.187 0.000 0.928 250 G HN 1.250 nan 8.290 nan 0.000 0.572 251 G N -2.337 106.568 108.800 0.175 0.000 2.757 251 G HA2 0.437 4.397 3.960 -0.000 0.000 0.638 251 G HA3 0.437 4.397 3.960 -0.000 0.000 0.638 251 G C -0.031 174.938 174.900 0.115 0.000 1.344 251 G CA 0.625 45.702 45.100 -0.039 0.000 0.855 251 G HN 2.697 nan 8.290 nan 0.000 0.537 252 W N -1.977 119.238 121.300 -0.142 0.000 3.059 252 W HA 0.666 5.326 4.660 -0.000 0.000 0.329 252 W C -0.444 176.060 176.519 -0.024 0.000 1.246 252 W CA -0.627 56.733 57.345 0.025 0.000 1.190 252 W CB 0.779 30.279 29.460 0.065 0.000 1.423 252 W HN 1.464 nan 8.180 nan 0.000 0.571 253 V N -1.100 119.188 119.914 0.624 0.000 2.914 253 V HA 1.006 5.126 4.120 -0.000 0.000 0.314 253 V C -0.490 175.971 176.094 0.611 0.000 1.084 253 V CA -0.441 62.181 62.300 0.536 0.000 0.963 253 V CB 0.803 32.871 31.823 0.409 0.000 1.025 253 V HN 1.387 nan 8.190 nan 0.000 0.432 257 Q N 0.330 120.238 119.800 0.180 0.000 2.648 257 Q HA 0.427 4.767 4.340 -0.000 0.000 0.300 257 Q C -1.338 174.682 176.000 0.034 0.000 0.954 257 Q CA -1.038 54.864 55.803 0.166 0.000 0.757 257 Q CB 2.405 31.297 28.738 0.256 0.000 1.482 257 Q HN 0.562 nan 8.270 nan 0.000 0.437 258 Q N 0.222 119.960 119.800 -0.105 0.000 2.263 258 Q HA -0.007 4.333 4.340 -0.000 0.000 0.289 258 Q C -1.010 174.710 176.000 -0.467 0.000 1.061 258 Q CA 0.803 56.195 55.803 -0.686 0.000 0.927 258 Q CB 0.006 28.217 28.738 -0.879 0.000 1.154 258 Q HN 0.710 nan 8.270 nan 0.000 0.378 259 Y N 0.207 120.238 120.300 -0.449 0.000 4.545 259 Y HA -0.314 4.236 4.550 -0.000 0.000 0.306 259 Y C -0.860 174.463 175.900 -0.962 0.000 1.060 259 Y CA 1.005 58.686 58.100 -0.699 0.000 1.834 259 Y CB -1.889 36.059 38.460 -0.854 0.000 1.008 259 Y HN 0.558 nan 8.280 nan 0.000 0.436 260 F N -0.860 119.033 119.950 -0.095 0.000 2.588 260 F HA 0.815 5.342 4.527 -0.000 0.000 0.310 260 F C 0.068 175.900 175.800 0.054 0.000 1.082 260 F CA -0.858 57.097 58.000 -0.075 0.000 0.929 260 F CB 2.211 41.150 39.000 -0.103 0.000 1.254 260 F HN -0.042 nan 8.300 nan 0.000 0.455 261 A N 0.652 123.652 122.820 0.300 0.000 2.539 261 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 261 A C -0.871 176.919 177.584 0.344 0.000 1.073 261 A CA -0.713 51.492 52.037 0.278 0.000 0.700 261 A CB 1.547 20.611 19.000 0.108 0.000 1.296 261 A HN 0.770 nan 8.150 nan 0.000 0.405 262 T N -0.993 113.741 114.554 0.301 0.000 2.888 262 T HA 0.886 5.236 4.350 -0.000 0.000 0.284 262 T C -0.308 174.494 174.700 0.169 0.000 1.017 262 T CA -0.072 62.149 62.100 0.202 0.000 1.022 262 T CB 1.688 70.620 68.868 0.107 0.000 1.013 262 T HN 2.212 nan 8.240 nan 0.000 0.465 263 A N 1.665 124.532 122.820 0.078 0.000 2.574 263 A HA 0.646 4.966 4.320 -0.000 0.000 0.297 263 A C -1.933 175.661 177.584 0.018 0.000 1.062 263 A CA -1.187 50.906 52.037 0.093 0.000 0.686 263 A CB 1.078 20.070 19.000 -0.014 0.000 1.285 263 A HN 0.891 nan 8.150 nan 0.000 0.403 264 W N 1.379 122.852 121.300 0.289 0.000 2.429 264 W HA 0.638 5.298 4.660 -0.000 0.000 0.314 264 W C -0.800 175.842 176.519 0.205 0.000 1.062 264 W CA -0.284 57.231 57.345 0.282 0.000 1.211 264 W CB 1.792 31.517 29.460 0.443 0.000 1.305 264 W HN 0.405 nan 8.180 nan 0.000 0.476 265 I N 6.780 127.555 120.570 0.341 0.000 2.437 265 I HA 0.250 4.420 4.170 -0.000 0.000 0.279 265 I C -1.986 173.960 176.117 -0.285 0.000 1.028 265 I CA -2.470 58.885 61.300 0.091 0.000 1.142 265 I CB 0.880 38.930 38.000 0.084 0.000 1.266 265 I HN 0.018 nan 8.210 nan 0.000 0.461 266 P HA 0.116 nan 4.420 nan 0.000 0.271 266 P C -0.867 176.223 177.300 -0.351 0.000 1.218 266 P CA -0.025 62.756 63.100 -0.532 0.000 0.780 266 P CB 0.657 31.920 31.700 -0.728 0.000 0.901 267 H N 2.337 121.425 119.070 0.030 0.000 2.530 267 H HA 0.331 4.887 4.556 -0.000 0.000 0.246 267 H C 0.224 175.584 175.328 0.054 0.000 1.346 267 H CA -0.414 55.668 56.048 0.058 0.000 1.424 267 H CB -0.044 29.762 29.762 0.073 0.000 1.445 267 H HN 0.566 nan 8.280 nan 0.000 0.511 268 N N -0.315 118.468 118.700 0.138 0.000 2.853 268 N HA 0.102 4.842 4.740 -0.000 0.000 0.258 268 N C -0.337 175.224 175.510 0.085 0.000 1.444 268 N CA -0.806 52.304 53.050 0.100 0.000 0.837 268 N CB 1.115 39.647 38.487 0.076 0.000 1.489 268 N HN 0.035 nan 8.380 nan 0.000 0.529 269 D N -2.006 118.434 120.400 0.067 0.000 2.424 269 D HA 0.284 4.924 4.640 -0.000 0.000 0.220 269 D C 0.380 176.710 176.300 0.049 0.000 1.150 269 D CA -0.393 53.643 54.000 0.059 0.000 0.831 269 D CB -0.330 40.501 40.800 0.051 0.000 0.981 269 D HN 0.650 nan 8.370 nan 0.000 0.500 270 G N -0.745 108.083 108.800 0.046 0.000 2.613 270 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 270 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 270 G C -0.469 174.451 174.900 0.034 0.000 1.312 270 G CA -0.652 44.469 45.100 0.034 0.000 1.036 270 G HN 0.042 nan 8.290 nan 0.000 0.513 271 T N 2.121 116.688 114.554 0.021 0.000 2.727 271 T HA 0.245 4.595 4.350 -0.000 0.000 0.298 271 T C 0.174 174.857 174.700 -0.029 0.000 0.942 271 T CA -0.408 61.702 62.100 0.017 0.000 0.997 271 T CB 0.085 68.964 68.868 0.018 0.000 0.917 271 T HN 0.366 nan 8.240 nan 0.000 0.487 272 N N 3.572 122.227 118.700 -0.075 0.000 2.503 272 N HA 0.102 4.842 4.740 -0.000 0.000 0.267 272 N C -0.019 175.264 175.510 -0.380 0.000 1.214 272 N CA -0.255 52.640 53.050 -0.260 0.000 0.959 272 N CB 0.731 38.917 38.487 -0.503 0.000 1.142 272 N HN 0.588 nan 8.380 nan 0.000 0.455 273 N N 1.509 119.990 118.700 -0.364 0.000 2.419 273 N HA 0.230 4.970 4.740 -0.000 0.000 0.277 273 N C -1.384 173.895 175.510 -0.385 0.000 1.006 273 N CA -0.269 52.618 53.050 -0.271 0.000 0.923 273 N CB 0.580 39.005 38.487 -0.102 0.000 1.140 273 N HN 0.188 nan 8.380 nan 0.000 0.488 274 F N 3.545 123.515 119.950 0.033 0.000 2.422 274 F HA 0.422 4.949 4.527 -0.000 0.000 0.333 274 F C 0.035 175.790 175.800 -0.076 0.000 1.095 274 F CA -0.578 57.385 58.000 -0.062 0.000 1.038 274 F CB 0.900 39.751 39.000 -0.248 0.000 1.156 274 F HN 0.392 nan 8.300 nan 0.000 0.483 275 Y N -1.024 119.270 120.300 -0.010 0.000 2.625 275 Y HA 0.813 5.363 4.550 -0.000 0.000 0.338 275 Y C -0.856 174.961 175.900 -0.137 0.000 1.123 275 Y CA -1.519 56.514 58.100 -0.112 0.000 1.046 275 Y CB 1.193 39.591 38.460 -0.104 0.000 1.299 275 Y HN 0.593 nan 8.280 nan 0.000 0.464 276 T N -0.392 114.113 114.554 -0.082 0.000 2.930 276 T HA 0.969 5.319 4.350 -0.000 0.000 0.290 276 T C -0.776 174.004 174.700 0.134 0.000 1.052 276 T CA -0.406 61.638 62.100 -0.093 0.000 1.017 276 T CB 1.698 70.390 68.868 -0.294 0.000 1.137 276 T HN 1.600 nan 8.240 nan 0.000 0.511 277 A N 1.465 124.351 122.820 0.110 0.000 2.549 277 A HA 0.710 5.030 4.320 -0.000 0.000 0.297 277 A C -1.062 176.543 177.584 0.034 0.000 1.061 277 A CA -0.922 51.167 52.037 0.086 0.000 0.690 277 A CB 1.613 20.676 19.000 0.105 0.000 1.287 277 A HN 0.813 nan 8.150 nan 0.000 0.402 278 N N 2.180 120.892 118.700 0.019 0.000 2.439 278 N HA 0.325 5.065 4.740 -0.000 0.000 0.249 278 N C -0.011 175.492 175.510 -0.011 0.000 1.003 278 N CA -0.438 52.613 53.050 0.001 0.000 0.942 278 N CB 0.661 39.155 38.487 0.013 0.000 1.115 278 N HN 0.586 nan 8.380 nan 0.000 0.505 279 L N 2.408 123.618 121.223 -0.023 0.000 2.612 279 L HA 0.306 4.646 4.340 -0.000 0.000 0.230 279 L C 1.101 177.955 176.870 -0.027 0.000 1.140 279 L CA 0.013 54.837 54.840 -0.026 0.000 0.896 279 L CB -0.836 41.208 42.059 -0.025 0.000 1.065 279 L HN 0.776 nan 8.230 nan 0.000 0.447 280 G N 0.269 109.054 108.800 -0.024 0.000 2.730 280 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.686 280 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.686 280 G C 0.096 174.984 174.900 -0.021 0.000 1.343 280 G CA -0.266 44.822 45.100 -0.020 0.000 0.826 280 G HN 0.486 nan 8.290 nan 0.000 0.582 281 N N -1.050 117.642 118.700 -0.014 0.000 2.725 281 N HA -0.019 4.721 4.740 -0.000 0.000 0.249 281 N C 1.507 177.008 175.510 -0.014 0.000 1.103 281 N CA 2.060 55.103 53.050 -0.011 0.000 0.707 281 N CB -0.889 37.591 38.487 -0.012 0.000 1.043 281 N HN 2.576 nan 8.380 nan 0.000 0.553 282 G N -0.861 107.929 108.800 -0.016 0.000 2.147 282 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 282 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 282 G C 0.022 174.890 174.900 -0.054 0.000 1.005 282 G CA 0.403 45.492 45.100 -0.019 0.000 0.713 282 G HN 0.500 nan 8.290 nan 0.000 0.515 283 I N 0.993 121.521 120.570 -0.069 0.000 2.354 283 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 283 I C 0.636 176.674 176.117 -0.133 0.000 0.989 283 I CA -0.512 60.720 61.300 -0.114 0.000 1.188 283 I CB 1.792 39.739 38.000 -0.088 0.000 1.342 283 I HN 0.273 nan 8.210 nan 0.000 0.457 284 A N 5.174 127.852 122.820 -0.237 0.000 2.306 284 A HA 0.948 5.268 4.320 -0.000 0.000 0.330 284 A C -0.543 176.938 177.584 -0.173 0.000 1.146 284 A CA -0.436 51.456 52.037 -0.241 0.000 0.827 284 A CB 1.313 20.018 19.000 -0.490 0.000 1.178 284 A HN 0.797 nan 8.150 nan 0.000 0.490 285 A N 0.899 123.678 122.820 -0.068 0.000 2.475 285 A HA 0.756 5.076 4.320 -0.000 0.000 0.301 285 A C -0.972 176.605 177.584 -0.013 0.000 1.059 285 A CA -0.361 51.677 52.037 0.002 0.000 0.710 285 A CB 1.028 20.072 19.000 0.074 0.000 1.288 285 A HN 1.284 nan 8.150 nan 0.000 0.408 286 I N 0.781 121.344 120.570 -0.012 0.000 2.689 286 I HA 0.825 4.995 4.170 -0.000 0.000 0.299 286 I C 0.094 176.069 176.117 -0.237 0.000 1.059 286 I CA -0.231 60.977 61.300 -0.154 0.000 1.055 286 I CB 2.299 40.306 38.000 0.012 0.000 1.243 286 I HN 0.968 nan 8.210 nan 0.000 0.425 287 G N 4.440 112.819 108.800 -0.702 0.000 2.608 287 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 287 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 287 G C -2.225 172.499 174.900 -0.293 0.000 1.425 287 G CA -0.554 44.240 45.100 -0.509 0.000 0.787 287 G HN 0.705 nan 8.290 nan 0.000 0.484 288 Y N -0.805 119.502 120.300 0.010 0.000 2.570 288 Y HA 0.866 5.416 4.550 -0.000 0.000 0.345 288 Y C -0.644 175.314 175.900 0.097 0.000 1.014 288 Y CA -1.456 56.639 58.100 -0.008 0.000 1.063 288 Y CB 2.051 40.474 38.460 -0.060 0.000 1.272 288 Y HN 0.393 nan 8.280 nan 0.000 0.477 289 K N 2.505 122.879 120.400 -0.043 0.000 2.507 289 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 289 K C -0.997 175.617 176.600 0.024 0.000 0.943 289 K CA -0.822 55.407 56.287 -0.096 0.000 0.808 289 K CB 2.205 34.649 32.500 -0.093 0.000 1.142 289 K HN 0.815 nan 8.250 nan 0.000 0.426 290 S N 1.836 117.593 115.700 0.094 0.000 2.579 290 S HA -0.017 4.453 4.470 -0.000 0.000 0.275 290 S C 0.079 174.686 174.600 0.012 0.000 1.345 290 S CA -0.355 57.905 58.200 0.100 0.000 1.031 290 S CB 0.689 63.966 63.200 0.127 0.000 0.892 290 S HN 0.509 nan 8.310 nan 0.000 0.529 291 Q N 2.008 121.809 119.800 0.003 0.000 2.286 291 Q HA 0.060 4.400 4.340 -0.000 0.000 0.290 291 Q C -2.375 173.624 176.000 -0.002 0.000 1.049 291 Q CA -1.313 54.485 55.803 -0.007 0.000 0.923 291 Q CB 0.160 28.898 28.738 -0.000 0.000 1.183 291 Q HN 0.235 nan 8.270 nan 0.000 0.383 292 P HA -0.102 nan 4.420 nan 0.000 0.264 292 P C -1.102 176.199 177.300 0.001 0.000 1.183 292 P CA 0.127 63.221 63.100 -0.009 0.000 0.763 292 P CB 0.502 32.193 31.700 -0.015 0.000 0.807 293 V N 1.638 121.555 119.914 0.005 0.000 2.815 293 V HA 0.562 4.682 4.120 -0.000 0.000 0.314 293 V C -0.645 175.455 176.094 0.010 0.000 1.064 293 V CA -1.008 61.298 62.300 0.010 0.000 0.952 293 V CB 1.814 33.647 31.823 0.016 0.000 1.020 293 V HN 0.221 nan 8.190 nan 0.000 0.439 294 L N 3.299 124.527 121.223 0.009 0.000 2.287 294 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 294 L C -0.585 176.289 176.870 0.007 0.000 1.022 294 L CA -0.777 54.068 54.840 0.009 0.000 0.814 294 L CB 1.893 43.956 42.059 0.006 0.000 1.217 294 L HN 0.582 nan 8.230 nan 0.000 0.420 295 V N 3.911 123.829 119.914 0.006 0.000 2.353 295 V HA 0.168 4.288 4.120 -0.000 0.000 0.264 295 V C 0.361 176.450 176.094 -0.008 0.000 1.049 295 V CA -0.812 61.485 62.300 -0.005 0.000 0.896 295 V CB 0.729 32.542 31.823 -0.018 0.000 1.025 295 V HN 0.666 nan 8.190 nan 0.000 0.475 296 Q N 5.364 125.160 119.800 -0.007 0.000 2.454 296 Q HA 0.235 4.575 4.340 -0.000 0.000 0.247 296 Q C -2.298 173.694 176.000 -0.012 0.000 1.028 296 Q CA -1.950 53.849 55.803 -0.007 0.000 0.910 296 Q CB 0.222 28.957 28.738 -0.004 0.000 1.276 296 Q HN 0.406 nan 8.270 nan 0.000 0.489 297 P HA -0.057 nan 4.420 nan 0.000 0.262 297 P C 0.578 177.868 177.300 -0.016 0.000 1.182 297 P CA 1.332 64.424 63.100 -0.013 0.000 0.761 297 P CB 0.207 31.902 31.700 -0.008 0.000 0.795 298 G N 1.633 110.419 108.800 -0.023 0.000 2.184 298 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 298 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 298 G C 0.150 175.035 174.900 -0.025 0.000 0.975 298 G CA -0.082 45.004 45.100 -0.023 0.000 0.642 298 G HN 0.576 nan 8.290 nan 0.000 0.536 299 Q N -0.105 119.680 119.800 -0.026 0.000 2.193 299 Q HA 0.628 4.968 4.340 -0.000 0.000 0.246 299 Q C -0.418 175.561 176.000 -0.035 0.000 0.959 299 Q CA -0.244 55.545 55.803 -0.024 0.000 0.904 299 Q CB 1.359 30.088 28.738 -0.015 0.000 1.238 299 Q HN 0.188 nan 8.270 nan 0.000 0.469 300 T N 0.484 115.021 114.554 -0.027 0.000 2.797 300 T HA 0.580 4.930 4.350 -0.000 0.000 0.279 300 T C -0.379 174.311 174.700 -0.017 0.000 0.991 300 T CA -0.636 61.444 62.100 -0.032 0.000 0.979 300 T CB 1.286 70.140 68.868 -0.024 0.000 0.943 300 T HN 0.676 nan 8.240 nan 0.000 0.444 301 G N 0.858 109.647 108.800 -0.018 0.000 2.432 301 G HA2 0.769 4.729 3.960 -0.000 0.000 0.331 301 G HA3 0.769 4.729 3.960 -0.000 0.000 0.331 301 G C -0.994 173.925 174.900 0.032 0.000 1.170 301 G CA -0.674 44.430 45.100 0.007 0.000 0.943 301 G HN 0.951 nan 8.290 nan 0.000 0.483 305 S N -0.525 115.307 115.700 0.220 0.000 2.656 305 S HA 0.760 5.230 4.470 -0.000 0.000 0.273 305 S C -1.448 173.287 174.600 0.226 0.000 1.168 305 S CA -0.658 57.596 58.200 0.091 0.000 0.817 305 S CB 2.183 65.499 63.200 0.194 0.000 1.146 305 S HN 0.315 nan 8.310 nan 0.000 0.475 306 T N 1.636 116.294 114.554 0.173 0.000 2.861 306 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 306 T C -1.321 173.531 174.700 0.253 0.000 1.003 306 T CA -0.436 61.832 62.100 0.280 0.000 0.977 306 T CB 1.228 70.304 68.868 0.346 0.000 0.996 306 T HN 0.667 nan 8.240 nan 0.000 0.448 307 L N 4.026 125.279 121.223 0.051 0.000 2.265 307 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 307 L C -0.701 176.107 176.870 -0.103 0.000 1.033 307 L CA -0.641 53.988 54.840 -0.351 0.000 0.814 307 L CB 0.499 42.123 42.059 -0.724 0.000 1.203 307 L HN 0.713 nan 8.230 nan 0.000 0.423 308 W N 7.296 128.483 121.300 -0.188 0.000 2.335 308 W HA 0.503 5.163 4.660 -0.000 0.000 0.306 308 W C -1.426 175.021 176.519 -0.119 0.000 1.216 308 W CA -0.624 56.660 57.345 -0.102 0.000 1.237 308 W CB 1.592 30.986 29.460 -0.111 0.000 1.243 308 W HN 0.410 nan 8.180 nan 0.000 0.493 309 V N 8.238 127.878 119.914 -0.457 0.000 2.445 309 V HA 0.793 4.913 4.120 -0.000 0.000 0.283 309 V C -0.171 175.719 176.094 -0.340 0.000 1.014 309 V CA 0.500 62.645 62.300 -0.258 0.000 0.852 309 V CB 0.780 32.489 31.823 -0.189 0.000 1.021 309 V HN 0.871 nan 8.190 nan 0.000 0.435 310 G N 6.848 115.510 108.800 -0.229 0.000 2.336 310 G HA2 0.372 4.332 3.960 -0.000 0.000 0.286 310 G HA3 0.372 4.332 3.960 -0.000 0.000 0.286 310 G C -3.522 171.350 174.900 -0.046 0.000 1.269 310 G CA -0.163 44.710 45.100 -0.378 0.000 0.873 310 G HN 0.574 nan 8.290 nan 0.000 0.494 311 P HA 0.287 nan 4.420 nan 0.000 0.274 311 P C -0.643 176.595 177.300 -0.104 0.000 1.237 311 P CA -0.009 62.784 63.100 -0.510 0.000 0.793 311 P CB 0.919 32.109 31.700 -0.849 0.000 0.977 312 E N 1.117 121.161 120.200 -0.260 0.000 2.029 312 E HA 0.203 4.553 4.350 -0.000 0.000 0.276 312 E C -0.364 176.140 176.600 -0.159 0.000 1.163 312 E CA -0.089 56.191 56.400 -0.201 0.000 0.909 312 E CB -0.073 29.496 29.700 -0.218 0.000 1.046 312 E HN 0.253 nan 8.360 nan 0.000 0.406 313 I N 3.552 124.059 120.570 -0.105 0.000 2.382 313 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 313 I C 1.260 177.314 176.117 -0.107 0.000 1.007 313 I CA -0.080 61.203 61.300 -0.028 0.000 1.142 313 I CB 1.318 39.414 38.000 0.160 0.000 1.289 313 I HN 0.629 nan 8.210 nan 0.000 0.453 314 Q N 4.291 124.048 119.800 -0.072 0.000 2.030 314 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 314 Q C 1.313 177.275 176.000 -0.064 0.000 0.986 314 Q CA 2.585 58.345 55.803 -0.072 0.000 0.843 314 Q CB 0.329 29.061 28.738 -0.009 0.000 0.904 314 Q HN 0.764 nan 8.270 nan 0.000 0.420 315 D N 0.152 120.541 120.400 -0.018 0.000 2.117 315 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 315 D C 0.485 176.792 176.300 0.012 0.000 0.982 315 D CA 0.931 54.931 54.000 0.001 0.000 0.828 315 D CB -0.229 40.583 40.800 0.021 0.000 0.967 315 D HN 0.017 nan 8.370 nan 0.000 0.464 319 A N 0.149 122.958 122.820 -0.019 0.000 2.072 319 A HA 0.365 4.685 4.320 -0.000 0.000 0.216 319 A C 1.888 179.494 177.584 0.036 0.000 1.156 319 A CA 1.691 53.736 52.037 0.013 0.000 0.701 319 A CB -0.477 18.543 19.000 0.032 0.000 0.816 319 A HN 0.697 nan 8.150 nan 0.000 0.458 320 V N -0.804 119.132 119.914 0.036 0.000 2.323 320 V HA 0.205 4.325 4.120 -0.000 0.000 0.244 320 V C 1.178 177.334 176.094 0.104 0.000 1.041 320 V CA 1.574 63.929 62.300 0.092 0.000 1.025 320 V CB -0.724 31.160 31.823 0.103 0.000 0.656 320 V HN 0.729 nan 8.190 nan 0.000 0.451 321 A N -1.383 121.461 122.820 0.040 0.000 2.577 321 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 321 A C -3.140 174.497 177.584 0.088 0.000 1.060 321 A CA -1.177 50.928 52.037 0.114 0.000 0.697 321 A CB 0.949 20.062 19.000 0.188 0.000 1.281 321 A HN 0.104 nan 8.150 nan 0.000 0.402 322 P HA 0.189 nan 4.420 nan 0.000 0.264 322 P C -0.052 177.297 177.300 0.082 0.000 1.183 322 P CA 1.162 64.206 63.100 -0.093 0.000 0.763 322 P CB 0.029 31.630 31.700 -0.165 0.000 0.807 323 H N -0.485 118.728 119.070 0.238 0.000 3.641 323 H HA -0.174 4.382 4.556 -0.000 0.000 0.193 323 H C 1.206 176.781 175.328 0.412 0.000 1.013 323 H CA 0.828 57.070 56.048 0.323 0.000 1.212 323 H CB -1.745 28.220 29.762 0.338 0.000 1.089 323 H HN 0.305 nan 8.280 nan 0.000 0.339 324 L N 2.749 124.096 121.223 0.206 0.000 2.079 324 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 324 L C 2.367 179.037 176.870 -0.333 0.000 1.081 324 L CA 2.654 57.213 54.840 -0.467 0.000 0.752 324 L CB -0.401 41.212 42.059 -0.743 0.000 0.896 324 L HN 0.412 nan 8.230 nan 0.000 0.433 325 D N -0.791 119.501 120.400 -0.180 0.000 2.311 325 D HA -0.268 4.372 4.640 -0.000 0.000 0.212 325 D C 1.997 178.244 176.300 -0.089 0.000 0.972 325 D CA 1.161 55.069 54.000 -0.153 0.000 0.887 325 D CB -0.580 40.171 40.800 -0.082 0.000 0.915 325 D HN 0.469 nan 8.370 nan 0.000 0.497 326 L N 1.207 122.438 121.223 0.013 0.000 2.456 326 L HA -0.091 4.249 4.340 -0.000 0.000 0.224 326 L C 2.566 179.336 176.870 -0.166 0.000 1.148 326 L CA 1.339 56.124 54.840 -0.090 0.000 0.825 326 L CB -0.803 41.237 42.059 -0.031 0.000 0.937 326 L HN 0.196 nan 8.230 nan 0.000 0.450 327 T N -3.315 111.229 114.554 -0.017 0.000 2.962 327 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 327 T C 0.897 175.527 174.700 -0.116 0.000 1.088 327 T CA 0.053 62.154 62.100 0.001 0.000 1.127 327 T CB -0.598 68.226 68.868 -0.073 0.000 0.883 327 T HN 0.020 nan 8.240 nan 0.000 0.493 328 V N 3.347 123.153 119.914 -0.180 0.000 2.521 328 V HA 0.181 4.300 4.120 -0.000 0.000 0.286 328 V C 0.415 176.360 176.094 -0.249 0.000 1.034 328 V CA -0.836 61.357 62.300 -0.178 0.000 1.045 328 V CB 0.462 32.214 31.823 -0.118 0.000 0.974 328 V HN 0.477 nan 8.190 nan 0.000 0.480 329 D N 5.312 125.614 120.400 -0.163 0.000 2.382 329 D HA 0.270 4.910 4.640 -0.000 0.000 0.259 329 D C -0.123 176.128 176.300 -0.081 0.000 1.224 329 D CA 0.319 54.251 54.000 -0.114 0.000 0.894 329 D CB 0.196 40.996 40.800 0.001 0.000 1.127 329 D HN 0.835 nan 8.370 nan 0.000 0.487 330 H N 0.000 119.061 119.070 -0.016 0.000 2.539 330 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 330 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 330 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496