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 1xb2_1_A DATA FIRST_RESID 56 DATA SEQUENCE PHVNVGTIGH VDHGKTTLTA AITKILAEXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXHVEY STAARHYAHT DCPGHADYVK NXITGTAPLD GCILVVAAND DATA SEQUENCE GPXPQTREHL LLARQIGVEH VVVYVNKADA VQDSEXVELV ELEIRELLTE DATA SEQUENCE FGYKGEETPI IVGSALCALE QRDPELGLKS VQKLLDAVDT YIPVPTRDLE DATA SEQUENCE KPFLLPVESV YSIPGRGTVV TGTLERGILK KGDECEFLGH SKNIRTVVTG DATA SEQUENCE IEXFHKSLDR AEAGDNLGAL VRGLKREDLR RGLVXAKPGS IQPHQKVEAQ DATA SEQUENCE VYILTKEEGG RHKPFVSHFX PVXFSLTWDX ACRIILPPGK ELAXPGEDLK DATA SEQUENCE LTLILRQPXI LEKGQRFTLR DGNRTIGTGL VTDTPAXTEE DKNIKWS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 56 P C 0.000 177.276 177.300 -0.040 0.000 1.155 56 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 56 P CB 0.000 31.657 31.700 -0.072 0.000 0.726 57 H N -0.090 118.955 119.070 -0.041 0.000 2.459 57 H HA 0.663 5.218 4.556 -0.001 0.000 0.332 57 H C -0.686 174.581 175.328 -0.103 0.000 1.094 57 H CA -0.480 55.534 56.048 -0.057 0.000 1.224 57 H CB 1.427 31.183 29.762 -0.010 0.000 1.449 57 H HN 0.154 nan 8.280 nan 0.000 0.484 58 V N 4.921 124.779 119.914 -0.093 0.000 2.735 58 V HA 0.260 4.379 4.120 -0.001 0.000 0.310 58 V C -0.372 175.800 176.094 0.130 0.000 1.061 58 V CA -1.088 61.205 62.300 -0.012 0.000 0.913 58 V CB 1.968 33.708 31.823 -0.138 0.000 1.005 58 V HN 0.833 nan 8.190 nan 0.000 0.428 59 N N 2.557 121.346 118.700 0.148 0.000 2.424 59 N HA 0.647 5.387 4.740 -0.001 0.000 0.271 59 N C -0.909 174.669 175.510 0.115 0.000 0.985 59 N CA -0.127 53.007 53.050 0.141 0.000 0.921 59 N CB 2.399 40.952 38.487 0.111 0.000 1.149 59 N HN 0.626 nan 8.380 nan 0.000 0.492 60 V N -1.068 118.895 119.914 0.082 0.000 2.789 60 V HA 0.941 5.061 4.120 -0.001 0.000 0.311 60 V C 0.193 176.203 176.094 -0.140 0.000 1.073 60 V CA -0.894 61.410 62.300 0.008 0.000 0.921 60 V CB 1.624 33.479 31.823 0.054 0.000 1.009 60 V HN 0.560 nan 8.190 nan 0.000 0.426 61 G N 1.059 109.775 108.800 -0.141 0.000 2.495 61 G HA2 0.621 4.581 3.960 -0.001 0.000 0.318 61 G HA3 0.621 4.581 3.960 -0.001 0.000 0.318 61 G C -0.628 174.163 174.900 -0.182 0.000 1.257 61 G CA -0.663 44.344 45.100 -0.156 0.000 0.962 61 G HN 0.837 nan 8.290 nan 0.000 0.483 62 T N 2.328 116.797 114.554 -0.142 0.000 2.733 62 T HA 0.485 4.834 4.350 -0.001 0.000 0.294 62 T C 0.493 175.164 174.700 -0.049 0.000 0.956 62 T CA -0.057 62.010 62.100 -0.054 0.000 0.987 62 T CB 0.446 69.355 68.868 0.067 0.000 0.920 62 T HN 0.541 nan 8.240 nan 0.000 0.470 63 I N 0.159 120.653 120.570 -0.128 0.000 2.648 63 I HA 0.987 5.157 4.170 -0.001 0.000 0.304 63 I C 0.369 176.318 176.117 -0.279 0.000 1.009 63 I CA -0.893 60.258 61.300 -0.249 0.000 1.114 63 I CB 1.936 39.739 38.000 -0.328 0.000 1.293 63 I HN 0.796 nan 8.210 nan 0.000 0.449 64 G N 1.892 110.366 108.800 -0.542 0.000 2.359 64 G HA2 0.061 4.021 3.960 -0.001 0.000 0.314 64 G HA3 0.061 4.021 3.960 -0.001 0.000 0.314 64 G C -1.634 173.203 174.900 -0.104 0.000 1.364 64 G CA -1.020 43.916 45.100 -0.273 0.000 0.978 64 G HN 1.122 nan 8.290 nan 0.000 0.615 65 H N -0.646 118.375 119.070 -0.082 0.000 2.897 65 H HA 0.332 4.887 4.556 -0.000 0.000 0.347 65 H C 1.849 177.121 175.328 -0.094 0.000 1.068 65 H CA 0.870 56.809 56.048 -0.183 0.000 1.426 65 H CB 1.171 30.502 29.762 -0.718 0.000 1.410 65 H HN 0.363 nan 8.280 nan 0.000 0.597 66 V N 3.241 123.039 119.914 -0.193 0.000 2.490 66 V HA -0.217 3.903 4.120 -0.001 0.000 0.250 66 V C 1.276 177.470 176.094 0.168 0.000 1.061 66 V CA 1.996 64.288 62.300 -0.012 0.000 1.064 66 V CB -0.259 31.520 31.823 -0.073 0.000 0.670 66 V HN 0.826 nan 8.190 nan 0.000 0.461 67 D N -1.377 119.277 120.400 0.422 0.000 2.336 67 D HA -0.001 4.639 4.640 -0.001 0.000 0.229 67 D C 1.580 178.120 176.300 0.399 0.000 1.061 67 D CA 0.504 54.723 54.000 0.365 0.000 0.875 67 D CB -0.227 40.782 40.800 0.348 0.000 0.904 67 D HN 0.603 nan 8.370 nan 0.000 0.525 68 H N -1.119 118.059 119.070 0.179 0.000 2.551 68 H HA 0.236 4.791 4.556 -0.001 0.000 0.271 68 H C 1.351 176.735 175.328 0.093 0.000 0.984 68 H CA 0.270 56.384 56.048 0.111 0.000 1.164 68 H CB 1.104 30.942 29.762 0.126 0.000 1.437 68 H HN 0.233 nan 8.280 nan 0.000 0.550 69 G N 1.096 110.009 108.800 0.189 0.000 2.229 69 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.189 69 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.189 69 G C 1.112 176.046 174.900 0.056 0.000 1.000 69 G CA 0.114 45.278 45.100 0.107 0.000 0.663 69 G HN 0.236 nan 8.290 nan 0.000 0.493 70 K N 0.459 120.902 120.400 0.072 0.000 2.001 70 K HA -0.237 4.083 4.320 -0.001 0.000 0.223 70 K C 2.858 179.464 176.600 0.010 0.000 1.055 70 K CA 2.756 59.065 56.287 0.037 0.000 0.965 70 K CB -0.749 31.779 32.500 0.046 0.000 0.730 70 K HN 0.630 nan 8.250 nan 0.000 0.449 71 T N -1.030 113.535 114.554 0.019 0.000 2.803 71 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 71 T C 2.056 176.739 174.700 -0.028 0.000 1.052 71 T CA 1.974 64.076 62.100 0.003 0.000 1.136 71 T CB -0.747 68.128 68.868 0.012 0.000 0.864 71 T HN 0.151 nan 8.240 nan 0.000 0.467 72 T N 2.156 116.695 114.554 -0.025 0.000 2.737 72 T HA 0.063 4.412 4.350 -0.001 0.000 0.265 72 T C 1.791 176.430 174.700 -0.102 0.000 1.038 72 T CA 1.174 63.247 62.100 -0.045 0.000 1.144 72 T CB -0.523 68.334 68.868 -0.019 0.000 0.866 72 T HN 0.255 nan 8.240 nan 0.000 0.434 73 L N 1.286 122.425 121.223 -0.140 0.000 2.017 73 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 73 L C 2.481 179.191 176.870 -0.266 0.000 1.073 73 L CA 1.892 56.576 54.840 -0.260 0.000 0.745 73 L CB -1.299 40.540 42.059 -0.367 0.000 0.894 73 L HN 0.168 nan 8.230 nan 0.000 0.432 74 T N -0.117 114.307 114.554 -0.217 0.000 2.803 74 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 74 T C 1.820 176.368 174.700 -0.252 0.000 1.052 74 T CA 1.316 63.240 62.100 -0.294 0.000 1.136 74 T CB -0.463 68.305 68.868 -0.166 0.000 0.864 74 T HN 0.555 nan 8.240 nan 0.000 0.467 75 A N 1.063 123.784 122.820 -0.165 0.000 1.930 75 A HA 0.400 4.720 4.320 -0.001 0.000 0.215 75 A C 2.630 180.125 177.584 -0.149 0.000 1.176 75 A CA 1.337 53.296 52.037 -0.129 0.000 0.632 75 A CB -0.927 18.025 19.000 -0.080 0.000 0.819 75 A HN 0.473 nan 8.150 nan 0.000 0.445 76 A N 0.190 122.911 122.820 -0.164 0.000 1.933 76 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 76 A C 2.065 179.527 177.584 -0.203 0.000 1.175 76 A CA 1.546 53.488 52.037 -0.159 0.000 0.628 76 A CB -0.615 18.290 19.000 -0.158 0.000 0.814 76 A HN 0.496 nan 8.150 nan 0.000 0.444 77 I N -0.846 119.547 120.570 -0.295 0.000 2.315 77 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 77 I C 2.548 178.453 176.117 -0.353 0.000 1.117 77 I CA 1.585 62.647 61.300 -0.396 0.000 1.404 77 I CB -0.551 37.065 38.000 -0.640 0.000 1.071 77 I HN 0.225 nan 8.210 nan 0.000 0.419 78 T N 0.344 114.729 114.554 -0.282 0.000 2.746 78 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 78 T C 1.984 176.616 174.700 -0.112 0.000 1.039 78 T CA 1.443 63.441 62.100 -0.170 0.000 1.142 78 T CB -0.106 68.695 68.868 -0.112 0.000 0.866 78 T HN 0.247 nan 8.240 nan 0.000 0.444 79 K N 0.294 120.630 120.400 -0.108 0.000 2.155 79 K HA 0.124 4.444 4.320 -0.001 0.000 0.203 79 K C 2.143 178.699 176.600 -0.072 0.000 1.052 79 K CA 0.766 57.008 56.287 -0.074 0.000 0.948 79 K CB -0.121 32.340 32.500 -0.066 0.000 0.728 79 K HN 0.309 nan 8.250 nan 0.000 0.448 80 I N 0.870 121.381 120.570 -0.097 0.000 2.353 80 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 80 I C 1.585 177.660 176.117 -0.071 0.000 1.119 80 I CA 0.984 62.233 61.300 -0.084 0.000 1.417 80 I CB 0.012 37.950 38.000 -0.104 0.000 1.078 80 I HN 0.152 nan 8.210 nan 0.000 0.421 81 L N 0.372 121.543 121.223 -0.085 0.000 2.591 81 L HA 0.107 4.447 4.340 -0.001 0.000 0.228 81 L C 2.325 179.186 176.870 -0.014 0.000 1.133 81 L CA 0.037 54.850 54.840 -0.045 0.000 0.880 81 L CB -0.363 41.668 42.059 -0.047 0.000 1.033 81 L HN 0.144 nan 8.230 nan 0.000 0.450 82 A N -0.384 122.422 122.820 -0.024 0.000 2.208 82 A HA 0.037 4.357 4.320 -0.001 0.000 0.209 82 A C 0.966 178.546 177.584 -0.007 0.000 1.161 82 A CA 0.229 52.260 52.037 -0.010 0.000 0.782 82 A CB -0.108 18.882 19.000 -0.016 0.000 0.816 82 A HN 0.359 nan 8.150 nan 0.000 0.477 113 V N 1.178 120.987 119.914 -0.175 0.000 3.166 113 V HA 0.785 4.905 4.120 -0.001 0.000 0.317 113 V C -0.321 175.666 176.094 -0.178 0.000 1.136 113 V CA -0.762 61.480 62.300 -0.097 0.000 1.035 113 V CB 2.336 34.188 31.823 0.048 0.000 1.110 113 V HN 0.759 nan 8.190 nan 0.000 0.450 114 E N 0.392 120.560 120.200 -0.054 0.000 2.290 114 E HA 0.621 4.971 4.350 -0.001 0.000 0.274 114 E C -1.989 174.632 176.600 0.034 0.000 0.889 114 E CA -0.455 55.888 56.400 -0.095 0.000 0.760 114 E CB 2.361 32.027 29.700 -0.057 0.000 1.206 114 E HN 0.841 nan 8.360 nan 0.000 0.419 115 Y N -1.287 119.046 120.300 0.056 0.000 2.677 115 Y HA 0.805 5.355 4.550 -0.001 0.000 0.334 115 Y C -0.821 175.162 175.900 0.139 0.000 1.154 115 Y CA -1.197 56.939 58.100 0.059 0.000 1.070 115 Y CB 1.536 39.996 38.460 0.001 0.000 1.294 115 Y HN 0.199 nan 8.280 nan 0.000 0.475 116 S N 0.531 116.448 115.700 0.360 0.000 2.614 116 S HA 0.533 5.002 4.470 -0.001 0.000 0.275 116 S C -0.609 174.147 174.600 0.261 0.000 1.161 116 S CA -0.678 57.687 58.200 0.276 0.000 0.969 116 S CB 1.562 64.855 63.200 0.155 0.000 1.059 116 S HN 0.999 nan 8.310 nan 0.000 0.482 117 T N -0.015 114.724 114.554 0.308 0.000 2.852 117 T HA 0.711 5.061 4.350 -0.001 0.000 0.281 117 T C 1.565 176.314 174.700 0.082 0.000 0.993 117 T CA -0.178 62.044 62.100 0.203 0.000 0.933 117 T CB 0.543 69.580 68.868 0.282 0.000 1.187 117 T HN 0.544 nan 8.240 nan 0.000 0.559 118 A N 0.241 123.092 122.820 0.052 0.000 1.933 118 A HA 0.192 4.512 4.320 -0.001 0.000 0.218 118 A C 2.592 180.159 177.584 -0.030 0.000 1.175 118 A CA 1.911 53.952 52.037 0.006 0.000 0.628 118 A CB -1.594 17.413 19.000 0.011 0.000 0.814 118 A HN 1.161 nan 8.150 nan 0.000 0.444 119 A N -0.742 122.073 122.820 -0.008 0.000 1.854 119 A HA 0.205 4.525 4.320 -0.001 0.000 0.214 119 A C 1.397 178.882 177.584 -0.165 0.000 1.192 119 A CA 1.412 53.418 52.037 -0.052 0.000 0.611 119 A CB -0.052 18.949 19.000 0.001 0.000 0.832 119 A HN 0.596 nan 8.150 nan 0.000 0.442 120 R N -2.775 117.576 120.500 -0.249 0.000 2.870 120 R HA 0.518 4.858 4.340 -0.001 0.000 0.262 120 R C -1.239 174.704 176.300 -0.596 0.000 1.112 120 R CA -0.848 54.965 56.100 -0.478 0.000 0.976 120 R CB 0.444 30.424 30.300 -0.533 0.000 1.261 120 R HN 0.296 nan 8.270 nan 0.000 0.453 121 H N 0.283 119.051 119.070 -0.503 0.000 2.527 121 H HA 0.303 4.859 4.556 -0.001 0.000 0.321 121 H C -0.799 174.036 175.328 -0.821 0.000 1.087 121 H CA -0.011 55.710 56.048 -0.545 0.000 1.337 121 H CB 0.819 30.227 29.762 -0.589 0.000 1.440 121 H HN 0.379 nan 8.280 nan 0.000 0.490 122 Y N 0.155 120.225 120.300 -0.385 0.000 2.377 122 Y HA 0.457 5.007 4.550 -0.000 0.000 0.339 122 Y C 0.021 175.628 175.900 -0.489 0.000 1.011 122 Y CA -0.995 56.804 58.100 -0.501 0.000 1.093 122 Y CB 1.786 39.779 38.460 -0.779 0.000 1.201 122 Y HN 0.676 nan 8.280 nan 0.000 0.455 123 A N 2.784 125.566 122.820 -0.064 0.000 2.328 123 A HA 0.357 4.677 4.320 -0.001 0.000 0.318 123 A C -1.496 176.069 177.584 -0.032 0.000 1.347 123 A CA -0.514 51.512 52.037 -0.019 0.000 0.842 123 A CB -0.378 18.750 19.000 0.212 0.000 1.148 123 A HN 0.878 nan 8.150 nan 0.000 0.499 124 H N 1.616 120.562 119.070 -0.206 0.000 2.620 124 H HA 0.561 5.116 4.556 -0.001 0.000 0.313 124 H C -0.050 175.266 175.328 -0.020 0.000 1.075 124 H CA 0.987 57.013 56.048 -0.037 0.000 1.397 124 H CB 0.849 30.697 29.762 0.143 0.000 1.446 124 H HN 0.502 nan 8.280 nan 0.000 0.493 125 T N 3.928 118.398 114.554 -0.141 0.000 2.887 125 T HA 0.232 4.582 4.350 -0.001 0.000 0.288 125 T C -0.980 173.731 174.700 0.018 0.000 1.021 125 T CA -0.810 61.314 62.100 0.040 0.000 1.000 125 T CB 1.246 70.196 68.868 0.137 0.000 1.034 125 T HN 0.615 nan 8.240 nan 0.000 0.467 126 D N 1.385 121.831 120.400 0.076 0.000 2.472 126 D HA 0.270 4.910 4.640 -0.001 0.000 0.248 126 D C -0.716 175.574 176.300 -0.017 0.000 1.271 126 D CA -0.333 53.720 54.000 0.088 0.000 0.888 126 D CB 0.006 40.869 40.800 0.105 0.000 1.337 126 D HN 0.500 nan 8.370 nan 0.000 0.526 127 C N 3.577 122.756 119.300 -0.202 0.000 2.536 127 C HA 0.372 4.832 4.460 -0.001 0.000 0.396 127 C C -0.336 174.520 174.990 -0.223 0.000 1.279 127 C CA -1.012 57.735 59.018 -0.451 0.000 2.148 127 C CB 1.268 28.304 27.740 -1.173 0.000 2.584 127 C HN 0.528 nan 8.230 nan 0.000 0.579 128 P HA 0.077 nan 4.420 nan 0.000 0.223 128 P C 0.454 177.744 177.300 -0.017 0.000 1.151 128 P CA 1.123 64.186 63.100 -0.062 0.000 0.787 128 P CB 0.415 32.080 31.700 -0.058 0.000 0.788 129 G N -1.880 106.892 108.800 -0.045 0.000 2.695 129 G HA2 0.256 4.215 3.960 -0.001 0.000 0.290 129 G HA3 0.256 4.215 3.960 -0.001 0.000 0.290 129 G C -0.158 174.836 174.900 0.156 0.000 1.410 129 G CA -0.317 44.824 45.100 0.068 0.000 0.844 129 G HN -0.012 nan 8.290 nan 0.000 0.478 130 H N 0.359 119.505 119.070 0.126 0.000 2.265 130 H HA -0.103 4.453 4.556 -0.001 0.000 0.295 130 H C 2.733 178.123 175.328 0.103 0.000 1.084 130 H CA 3.153 59.294 56.048 0.154 0.000 1.261 130 H CB 0.163 29.986 29.762 0.103 0.000 1.360 130 H HN 0.533 nan 8.280 nan 0.000 0.487 131 A N 0.456 123.456 122.820 0.300 0.000 2.032 131 A HA -0.224 4.095 4.320 -0.001 0.000 0.221 131 A C 2.013 179.616 177.584 0.031 0.000 1.165 131 A CA 1.998 54.141 52.037 0.178 0.000 0.645 131 A CB -0.419 18.652 19.000 0.119 0.000 0.807 131 A HN 0.637 nan 8.150 nan 0.000 0.453 132 D N -1.618 118.758 120.400 -0.040 0.000 2.123 132 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 132 D C 1.664 177.835 176.300 -0.216 0.000 0.976 132 D CA 1.248 55.138 54.000 -0.183 0.000 0.831 132 D CB -0.281 40.350 40.800 -0.280 0.000 0.974 132 D HN 0.679 nan 8.370 nan 0.000 0.469 133 Y N 0.953 121.205 120.300 -0.080 0.000 2.200 133 Y HA -0.156 4.393 4.550 -0.001 0.000 0.290 133 Y C 2.608 178.442 175.900 -0.110 0.000 1.137 133 Y CA 0.359 58.398 58.100 -0.101 0.000 1.163 133 Y CB -0.217 38.170 38.460 -0.122 0.000 0.988 133 Y HN -0.205 nan 8.280 nan 0.000 0.518 134 V N 0.502 120.441 119.914 0.040 0.000 2.343 134 V HA -0.340 3.780 4.120 -0.001 0.000 0.247 134 V C 2.325 178.399 176.094 -0.034 0.000 1.051 134 V CA 2.113 64.416 62.300 0.006 0.000 1.036 134 V CB -0.575 31.277 31.823 0.047 0.000 0.654 134 V HN 0.335 nan 8.190 nan 0.000 0.451 135 K N 0.128 120.465 120.400 -0.105 0.000 2.032 135 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 135 K C 1.081 177.555 176.600 -0.210 0.000 1.048 135 K CA 1.249 57.373 56.287 -0.270 0.000 0.927 135 K CB -0.127 32.077 32.500 -0.494 0.000 0.712 135 K HN 0.454 nan 8.250 nan 0.000 0.441 139 T N 0.971 115.468 114.554 -0.094 0.000 2.962 139 T HA 0.018 4.368 4.350 -0.001 0.000 0.270 139 T C 1.444 176.093 174.700 -0.085 0.000 1.088 139 T CA 1.586 63.627 62.100 -0.097 0.000 1.127 139 T CB -0.244 68.553 68.868 -0.118 0.000 0.883 139 T HN 0.737 nan 8.240 nan 0.000 0.493 140 G N 0.785 109.542 108.800 -0.072 0.000 2.162 140 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 140 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 140 G C 0.995 175.860 174.900 -0.060 0.000 0.976 140 G CA 0.812 45.879 45.100 -0.056 0.000 0.655 140 G HN 0.490 nan 8.290 nan 0.000 0.533 141 T N -0.214 114.295 114.554 -0.075 0.000 2.708 141 T HA 0.269 4.619 4.350 -0.001 0.000 0.266 141 T C 1.531 176.191 174.700 -0.066 0.000 1.037 141 T CA 2.181 64.229 62.100 -0.087 0.000 1.146 141 T CB 0.002 68.801 68.868 -0.116 0.000 0.865 141 T HN 1.650 nan 8.240 nan 0.000 0.435 142 A N 2.105 124.904 122.820 -0.036 0.000 3.266 142 A HA 0.465 4.785 4.320 -0.001 0.000 0.310 142 A C -2.844 174.762 177.584 0.036 0.000 1.066 142 A CA -1.236 50.810 52.037 0.016 0.000 0.839 142 A CB 0.663 19.690 19.000 0.044 0.000 1.192 142 A HN 0.136 nan 8.150 nan 0.000 0.496 143 P HA 0.211 nan 4.420 nan 0.000 0.269 143 P C -0.277 177.048 177.300 0.042 0.000 1.252 143 P CA 0.313 63.427 63.100 0.024 0.000 0.780 143 P CB 0.635 32.340 31.700 0.008 0.000 0.829 144 L N 3.643 124.893 121.223 0.044 0.000 2.367 144 L HA 0.138 4.477 4.340 -0.001 0.000 0.275 144 L C 1.400 178.297 176.870 0.046 0.000 1.129 144 L CA 0.006 54.871 54.840 0.042 0.000 0.839 144 L CB 0.396 42.460 42.059 0.009 0.000 1.133 144 L HN 0.302 nan 8.230 nan 0.000 0.453 145 D N 1.908 122.346 120.400 0.064 0.000 2.327 145 D HA 0.165 4.805 4.640 -0.001 0.000 0.205 145 D C 0.738 177.099 176.300 0.102 0.000 0.989 145 D CA 0.499 54.547 54.000 0.079 0.000 0.873 145 D CB 1.199 42.047 40.800 0.079 0.000 0.955 145 D HN 0.728 nan 8.370 nan 0.000 0.515 146 G N -0.641 108.210 108.800 0.083 0.000 2.547 146 G HA2 0.408 4.368 3.960 -0.001 0.000 0.291 146 G HA3 0.408 4.368 3.960 -0.001 0.000 0.291 146 G C -1.521 173.393 174.900 0.023 0.000 1.471 146 G CA -0.492 44.663 45.100 0.092 0.000 0.798 146 G HN 0.128 nan 8.290 nan 0.000 0.504 147 C N -0.164 119.136 119.300 -0.001 0.000 2.614 147 C HA 0.747 5.206 4.460 -0.001 0.000 0.320 147 C C 0.032 174.999 174.990 -0.038 0.000 1.200 147 C CA -0.463 58.512 59.018 -0.072 0.000 1.700 147 C CB 1.030 28.679 27.740 -0.152 0.000 2.275 147 C HN 0.591 nan 8.230 nan 0.000 0.492 148 I N 2.970 123.511 120.570 -0.047 0.000 2.390 148 I HA 0.252 4.422 4.170 -0.001 0.000 0.283 148 I C -0.556 175.548 176.117 -0.022 0.000 1.016 148 I CA -0.273 61.025 61.300 -0.004 0.000 1.151 148 I CB 0.968 38.988 38.000 0.034 0.000 1.293 148 I HN 0.401 nan 8.210 nan 0.000 0.458 149 L N 9.022 130.232 121.223 -0.022 0.000 2.278 149 L HA 0.395 4.734 4.340 -0.001 0.000 0.287 149 L C -0.509 176.396 176.870 0.058 0.000 1.072 149 L CA 0.024 54.853 54.840 -0.018 0.000 0.819 149 L CB 1.039 43.072 42.059 -0.043 0.000 1.176 149 L HN 0.262 nan 8.230 nan 0.000 0.435 150 V N 6.467 126.429 119.914 0.079 0.000 2.350 150 V HA 0.492 4.612 4.120 -0.001 0.000 0.276 150 V C -0.167 176.050 176.094 0.204 0.000 1.028 150 V CA -0.532 61.864 62.300 0.160 0.000 0.860 150 V CB 1.386 33.293 31.823 0.141 0.000 0.990 150 V HN 0.551 nan 8.190 nan 0.000 0.453 151 V N 3.848 123.880 119.914 0.197 0.000 2.656 151 V HA 0.751 4.871 4.120 -0.001 0.000 0.307 151 V C 0.387 176.517 176.094 0.060 0.000 1.051 151 V CA -0.770 61.662 62.300 0.221 0.000 0.893 151 V CB 1.995 33.899 31.823 0.135 0.000 0.999 151 V HN 0.939 nan 8.190 nan 0.000 0.426 152 A N 2.962 125.674 122.820 -0.180 0.000 2.363 152 A HA 0.702 5.022 4.320 -0.001 0.000 0.270 152 A C 1.353 178.805 177.584 -0.220 0.000 1.121 152 A CA 0.322 52.152 52.037 -0.345 0.000 0.800 152 A CB 0.924 19.452 19.000 -0.785 0.000 1.052 152 A HN 1.377 nan 8.150 nan 0.000 0.493 153 A N 2.568 125.300 122.820 -0.146 0.000 1.933 153 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 153 A C 1.847 179.370 177.584 -0.100 0.000 1.175 153 A CA 1.977 53.950 52.037 -0.106 0.000 0.628 153 A CB -0.587 18.358 19.000 -0.092 0.000 0.814 153 A HN 0.822 nan 8.150 nan 0.000 0.444 154 N N 0.611 119.240 118.700 -0.119 0.000 2.106 154 N HA -0.108 4.632 4.740 -0.001 0.000 0.188 154 N C 1.252 176.709 175.510 -0.088 0.000 1.029 154 N CA 1.695 54.688 53.050 -0.094 0.000 0.848 154 N CB -0.375 38.058 38.487 -0.091 0.000 1.007 154 N HN 0.542 nan 8.380 nan 0.000 0.423 155 D N -0.274 120.047 120.400 -0.132 0.000 2.183 155 D HA 0.101 4.741 4.640 -0.001 0.000 0.205 155 D C 1.270 177.555 176.300 -0.026 0.000 0.962 155 D CA 0.994 54.951 54.000 -0.072 0.000 0.849 155 D CB 0.338 41.101 40.800 -0.061 0.000 0.978 155 D HN 0.270 nan 8.370 nan 0.000 0.488 156 G N 1.525 110.299 108.800 -0.044 0.000 2.693 156 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.226 156 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.226 156 G C -2.533 172.419 174.900 0.087 0.000 1.354 156 G CA -0.841 44.264 45.100 0.008 0.000 0.873 156 G HN 0.040 nan 8.290 nan 0.000 0.562 160 Q N 0.385 120.115 119.800 -0.117 0.000 2.500 160 Q HA -0.015 4.324 4.340 -0.001 0.000 0.213 160 Q C 0.861 176.561 176.000 -0.501 0.000 0.974 160 Q CA 1.598 57.241 55.803 -0.267 0.000 0.918 160 Q CB -0.940 27.620 28.738 -0.296 0.000 0.980 160 Q HN 0.290 nan 8.270 nan 0.000 0.505 161 T N 1.648 116.017 114.554 -0.307 0.000 2.803 161 T HA -0.173 4.177 4.350 -0.001 0.000 0.269 161 T C 1.692 176.273 174.700 -0.199 0.000 1.052 161 T CA 1.589 63.573 62.100 -0.193 0.000 1.136 161 T CB -0.186 68.682 68.868 0.001 0.000 0.864 161 T HN 0.462 nan 8.240 nan 0.000 0.467 162 R N 1.016 121.424 120.500 -0.154 0.000 2.073 162 R HA -0.126 4.214 4.340 -0.001 0.000 0.234 162 R C 2.195 178.344 176.300 -0.251 0.000 1.134 162 R CA 1.564 57.570 56.100 -0.156 0.000 0.952 162 R CB -0.041 30.319 30.300 0.100 0.000 0.850 162 R HN 0.329 nan 8.270 nan 0.000 0.433 163 E N -0.234 119.872 120.200 -0.157 0.000 2.208 163 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 163 E C 1.779 178.375 176.600 -0.006 0.000 0.988 163 E CA 1.269 57.632 56.400 -0.062 0.000 0.828 163 E CB -0.543 29.140 29.700 -0.029 0.000 0.763 163 E HN 0.685 nan 8.360 nan 0.000 0.478 164 H N 0.535 119.547 119.070 -0.096 0.000 2.389 164 H HA 0.060 4.616 4.556 -0.001 0.000 0.299 164 H C 2.173 177.387 175.328 -0.190 0.000 1.081 164 H CA 0.810 56.792 56.048 -0.111 0.000 1.345 164 H CB 0.147 29.848 29.762 -0.101 0.000 1.393 164 H HN 0.039 nan 8.280 nan 0.000 0.520 165 L N 0.201 121.305 121.223 -0.199 0.000 2.179 165 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 165 L C 2.137 178.869 176.870 -0.229 0.000 1.096 165 L CA 0.349 54.995 54.840 -0.322 0.000 0.779 165 L CB -0.098 41.550 42.059 -0.684 0.000 0.922 165 L HN 0.280 nan 8.230 nan 0.000 0.443 166 L N -0.412 120.666 121.223 -0.240 0.000 2.046 166 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 166 L C 2.557 179.459 176.870 0.053 0.000 1.077 166 L CA 0.842 55.693 54.840 0.018 0.000 0.747 166 L CB -0.398 41.727 42.059 0.109 0.000 0.896 166 L HN 0.318 nan 8.230 nan 0.000 0.432 167 L N 0.254 121.486 121.223 0.015 0.000 1.994 167 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 167 L C 2.682 179.478 176.870 -0.122 0.000 1.071 167 L CA 2.290 57.062 54.840 -0.113 0.000 0.745 167 L CB -0.899 41.072 42.059 -0.146 0.000 0.892 167 L HN 0.248 nan 8.230 nan 0.000 0.431 168 A N 0.296 123.058 122.820 -0.096 0.000 1.908 168 A HA -0.300 4.020 4.320 -0.001 0.000 0.218 168 A C 2.360 179.983 177.584 0.066 0.000 1.181 168 A CA 2.047 54.051 52.037 -0.054 0.000 0.627 168 A CB -0.642 18.336 19.000 -0.037 0.000 0.818 168 A HN 0.524 nan 8.150 nan 0.000 0.445 169 R N -0.389 120.185 120.500 0.124 0.000 2.081 169 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 169 R C 2.358 178.678 176.300 0.034 0.000 1.131 169 R CA 2.021 58.175 56.100 0.090 0.000 0.960 169 R CB -0.486 29.885 30.300 0.117 0.000 0.856 169 R HN 0.704 nan 8.270 nan 0.000 0.436 170 Q N 0.294 120.111 119.800 0.028 0.000 2.079 170 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 170 Q C 1.661 177.659 176.000 -0.003 0.000 0.974 170 Q CA 1.790 57.604 55.803 0.019 0.000 0.840 170 Q CB -0.101 28.654 28.738 0.027 0.000 0.898 170 Q HN 0.662 nan 8.270 nan 0.000 0.430 171 I N -3.809 116.743 120.570 -0.031 0.000 3.680 171 I HA 0.344 4.513 4.170 -0.001 0.000 0.306 171 I C 0.925 177.038 176.117 -0.007 0.000 1.260 171 I CA 0.710 61.995 61.300 -0.025 0.000 1.201 171 I CB -0.171 37.801 38.000 -0.047 0.000 1.009 171 I HN 0.291 nan 8.210 nan 0.000 0.467 172 G N 1.144 109.944 108.800 0.001 0.000 2.176 172 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.253 172 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.253 172 G C 0.206 175.118 174.900 0.019 0.000 0.979 172 G CA 0.085 45.188 45.100 0.005 0.000 0.641 172 G HN 0.305 nan 8.290 nan 0.000 0.530 173 V N 0.990 120.929 119.914 0.042 0.000 2.485 173 V HA 0.261 4.380 4.120 -0.001 0.000 0.287 173 V C 1.211 177.400 176.094 0.158 0.000 1.022 173 V CA 1.172 63.528 62.300 0.092 0.000 1.067 173 V CB 1.245 33.115 31.823 0.078 0.000 0.967 173 V HN 0.495 nan 8.190 nan 0.000 0.479 174 E N 2.902 123.159 120.200 0.095 0.000 2.526 174 E HA 0.187 4.536 4.350 -0.001 0.000 0.208 174 E C -0.255 176.276 176.600 -0.115 0.000 0.997 174 E CA -0.073 56.297 56.400 -0.050 0.000 0.961 174 E CB 0.551 30.100 29.700 -0.252 0.000 1.030 174 E HN 0.717 nan 8.360 nan 0.000 0.483 175 H N 0.315 119.534 119.070 0.250 0.000 2.609 175 H HA 0.392 4.948 4.556 -0.001 0.000 0.344 175 H C -0.808 174.624 175.328 0.174 0.000 1.040 175 H CA -0.467 55.691 56.048 0.184 0.000 1.216 175 H CB 2.023 31.741 29.762 -0.075 0.000 1.529 175 H HN -0.163 nan 8.280 nan 0.000 0.519 176 V N 3.505 123.595 119.914 0.293 0.000 2.735 176 V HA 0.354 4.474 4.120 -0.001 0.000 0.310 176 V C -0.139 176.034 176.094 0.131 0.000 1.061 176 V CA -0.816 61.518 62.300 0.056 0.000 0.913 176 V CB 2.653 34.298 31.823 -0.297 0.000 1.005 176 V HN 0.439 nan 8.190 nan 0.000 0.428 177 V N 4.115 124.071 119.914 0.069 0.000 2.540 177 V HA 0.550 4.669 4.120 -0.001 0.000 0.302 177 V C -0.424 175.679 176.094 0.014 0.000 1.035 177 V CA -0.580 61.741 62.300 0.036 0.000 0.873 177 V CB 2.146 34.016 31.823 0.077 0.000 0.992 177 V HN 0.617 nan 8.190 nan 0.000 0.428 178 V N 4.626 124.539 119.914 -0.002 0.000 2.483 178 V HA 0.438 4.558 4.120 -0.001 0.000 0.295 178 V C -1.092 175.046 176.094 0.074 0.000 1.035 178 V CA -0.761 61.553 62.300 0.023 0.000 0.896 178 V CB 1.677 33.490 31.823 -0.016 0.000 0.986 178 V HN 0.788 nan 8.190 nan 0.000 0.447 179 Y N 3.732 124.019 120.300 -0.021 0.000 2.338 179 Y HA 0.595 5.145 4.550 -0.000 0.000 0.328 179 Y C -0.388 175.506 175.900 -0.010 0.000 0.965 179 Y CA -0.656 57.433 58.100 -0.019 0.000 1.208 179 Y CB 1.719 40.170 38.460 -0.015 0.000 1.132 179 Y HN 0.407 nan 8.280 nan 0.000 0.469 180 V N 6.478 126.181 119.914 -0.351 0.000 2.353 180 V HA 0.139 4.259 4.120 -0.001 0.000 0.264 180 V C -0.178 175.703 176.094 -0.355 0.000 1.049 180 V CA -0.560 61.598 62.300 -0.236 0.000 0.896 180 V CB 0.416 32.126 31.823 -0.190 0.000 1.025 180 V HN 0.722 nan 8.190 nan 0.000 0.475 181 N N 5.202 123.846 118.700 -0.093 0.000 2.444 181 N HA 0.387 5.127 4.740 -0.001 0.000 0.271 181 N C -0.373 175.111 175.510 -0.044 0.000 1.069 181 N CA -0.426 52.639 53.050 0.025 0.000 0.965 181 N CB 0.797 39.417 38.487 0.221 0.000 1.092 181 N HN 0.776 nan 8.380 nan 0.000 0.476 182 K N 1.200 121.573 120.400 -0.045 0.000 2.350 182 K HA 0.684 5.003 4.320 -0.001 0.000 0.241 182 K C -0.034 176.547 176.600 -0.032 0.000 0.994 182 K CA -1.049 55.205 56.287 -0.055 0.000 0.839 182 K CB 1.328 33.785 32.500 -0.071 0.000 1.244 182 K HN 0.254 nan 8.250 nan 0.000 0.443 183 A N 1.841 124.638 122.820 -0.039 0.000 2.276 183 A HA -0.135 4.184 4.320 -0.001 0.000 0.205 183 A C 0.654 178.226 177.584 -0.020 0.000 1.234 183 A CA 1.274 53.294 52.037 -0.027 0.000 0.797 183 A CB -1.295 17.686 19.000 -0.031 0.000 0.769 183 A HN 1.045 nan 8.150 nan 0.000 0.491 184 D N -2.270 118.118 120.400 -0.021 0.000 3.028 184 D HA -0.325 4.314 4.640 -0.001 0.000 0.218 184 D C 0.652 176.942 176.300 -0.017 0.000 1.190 184 D CA 1.201 55.190 54.000 -0.018 0.000 0.875 184 D CB -1.652 39.144 40.800 -0.007 0.000 1.080 184 D HN 0.828 nan 8.370 nan 0.000 0.390 185 A N 0.471 123.279 122.820 -0.019 0.000 2.324 185 A HA 0.407 4.727 4.320 -0.001 0.000 0.240 185 A C 1.722 179.295 177.584 -0.018 0.000 1.347 185 A CA 0.437 52.464 52.037 -0.017 0.000 1.036 185 A CB -0.375 18.615 19.000 -0.016 0.000 0.917 185 A HN 0.795 nan 8.150 nan 0.000 0.519 186 V N -1.108 118.794 119.914 -0.021 0.000 3.669 186 V HA -0.471 3.649 4.120 -0.001 0.000 0.202 186 V C 1.830 177.910 176.094 -0.023 0.000 0.483 186 V CA 1.733 64.019 62.300 -0.022 0.000 1.003 186 V CB -3.123 28.689 31.823 -0.018 0.000 1.111 186 V HN 0.897 nan 8.190 nan 0.000 1.168 187 Q N 0.708 120.493 119.800 -0.025 0.000 1.618 187 Q HA -0.230 4.110 4.340 -0.001 0.000 0.473 187 Q C 0.916 176.902 176.000 -0.024 0.000 1.030 187 Q CA 2.371 58.158 55.803 -0.025 0.000 0.860 187 Q CB -0.102 28.617 28.738 -0.030 0.000 0.957 187 Q HN 0.812 nan 8.270 nan 0.000 0.387 188 D N -1.576 118.807 120.400 -0.028 0.000 2.616 188 D HA 0.139 4.778 4.640 -0.001 0.000 0.238 188 D C 0.220 176.502 176.300 -0.029 0.000 1.354 188 D CA 0.304 54.289 54.000 -0.026 0.000 0.970 188 D CB 1.269 42.055 40.800 -0.023 0.000 1.369 188 D HN 0.222 nan 8.370 nan 0.000 0.585 189 S N 2.751 118.434 115.700 -0.028 0.000 2.419 189 S HA -0.123 4.346 4.470 -0.001 0.000 0.235 189 S C 0.816 175.398 174.600 -0.029 0.000 1.019 189 S CA 0.537 58.719 58.200 -0.031 0.000 0.982 189 S CB -0.350 62.833 63.200 -0.028 0.000 0.789 189 S HN 0.574 nan 8.310 nan 0.000 0.490 193 E N 0.853 121.033 120.200 -0.034 0.000 2.085 193 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 193 E C 2.075 178.662 176.600 -0.021 0.000 0.994 193 E CA 1.843 58.226 56.400 -0.028 0.000 0.801 193 E CB -0.003 29.683 29.700 -0.023 0.000 0.743 193 E HN 0.529 nan 8.360 nan 0.000 0.453 194 L N 0.191 121.403 121.223 -0.018 0.000 2.093 194 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 194 L C 2.404 179.269 176.870 -0.009 0.000 1.085 194 L CA 0.561 55.394 54.840 -0.011 0.000 0.755 194 L CB -0.319 41.734 42.059 -0.010 0.000 0.904 194 L HN 0.089 nan 8.230 nan 0.000 0.435 195 V N 0.123 120.027 119.914 -0.017 0.000 2.295 195 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 195 V C 2.381 178.467 176.094 -0.012 0.000 1.049 195 V CA 1.863 64.155 62.300 -0.015 0.000 1.024 195 V CB -0.433 31.372 31.823 -0.030 0.000 0.648 195 V HN 0.478 nan 8.190 nan 0.000 0.447 196 E N -0.223 119.963 120.200 -0.023 0.000 2.077 196 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 196 E C 2.147 178.743 176.600 -0.008 0.000 0.989 196 E CA 1.471 57.857 56.400 -0.023 0.000 0.800 196 E CB -0.294 29.385 29.700 -0.035 0.000 0.746 196 E HN 0.426 nan 8.360 nan 0.000 0.452 197 L N 1.690 122.910 121.223 -0.005 0.000 2.012 197 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 197 L C 2.308 179.188 176.870 0.015 0.000 1.073 197 L CA 1.980 56.822 54.840 0.004 0.000 0.748 197 L CB -0.347 41.713 42.059 0.002 0.000 0.891 197 L HN 0.083 nan 8.230 nan 0.000 0.431 198 E N -0.402 119.808 120.200 0.017 0.000 2.051 198 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 198 E C 2.278 178.905 176.600 0.045 0.000 0.991 198 E CA 1.752 58.170 56.400 0.030 0.000 0.799 198 E CB -0.240 29.477 29.700 0.029 0.000 0.748 198 E HN 0.637 nan 8.360 nan 0.000 0.449 199 I N 0.621 121.212 120.570 0.036 0.000 2.208 199 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 199 I C 2.637 178.786 176.117 0.053 0.000 1.097 199 I CA 1.302 62.627 61.300 0.043 0.000 1.363 199 I CB -0.269 37.743 38.000 0.021 0.000 1.051 199 I HN 0.109 nan 8.210 nan 0.000 0.413 200 R N 0.457 120.980 120.500 0.039 0.000 2.115 200 R HA -0.146 4.194 4.340 -0.001 0.000 0.230 200 R C 2.094 178.436 176.300 0.069 0.000 1.111 200 R CA 1.110 57.238 56.100 0.047 0.000 0.976 200 R CB -0.219 30.097 30.300 0.027 0.000 0.870 200 R HN 0.499 nan 8.270 nan 0.000 0.445 201 E N 0.691 120.928 120.200 0.063 0.000 2.072 201 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 201 E C 2.062 178.722 176.600 0.100 0.000 0.985 201 E CA 0.854 57.292 56.400 0.064 0.000 0.801 201 E CB -0.028 29.700 29.700 0.048 0.000 0.750 201 E HN 0.284 nan 8.360 nan 0.000 0.452 202 L N 0.734 122.042 121.223 0.141 0.000 1.994 202 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 202 L C 2.513 179.602 176.870 0.365 0.000 1.071 202 L CA 0.928 55.925 54.840 0.260 0.000 0.745 202 L CB -0.352 41.851 42.059 0.241 0.000 0.892 202 L HN 0.185 nan 8.230 nan 0.000 0.431 203 L N -0.812 120.561 121.223 0.251 0.000 2.013 203 L HA -0.282 4.057 4.340 -0.001 0.000 0.212 203 L C 2.603 179.671 176.870 0.329 0.000 1.073 203 L CA 1.879 56.891 54.840 0.286 0.000 0.753 203 L CB -0.974 41.177 42.059 0.153 0.000 0.890 203 L HN 0.305 nan 8.230 nan 0.000 0.432 204 T N -1.133 113.539 114.554 0.197 0.000 2.720 204 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 204 T C 1.767 176.516 174.700 0.082 0.000 1.037 204 T CA 1.641 63.818 62.100 0.129 0.000 1.144 204 T CB -0.217 68.696 68.868 0.074 0.000 0.864 204 T HN 0.408 nan 8.240 nan 0.000 0.444 205 E N 0.224 120.452 120.200 0.047 0.000 2.130 205 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 205 E C 0.611 177.034 176.600 -0.295 0.000 0.998 205 E CA 1.082 57.390 56.400 -0.154 0.000 0.806 205 E CB -0.171 29.374 29.700 -0.258 0.000 0.738 205 E HN 0.554 nan 8.360 nan 0.000 0.459 206 F N -0.501 119.511 119.950 0.104 0.000 2.701 206 F HA 0.320 4.846 4.527 -0.001 0.000 0.295 206 F C 1.443 177.234 175.800 -0.015 0.000 1.165 206 F CA 0.455 58.514 58.000 0.098 0.000 1.399 206 F CB 0.850 39.974 39.000 0.208 0.000 0.996 206 F HN 0.219 nan 8.300 nan 0.000 0.513 207 G N -1.124 107.700 108.800 0.039 0.000 2.253 207 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.251 207 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.251 207 G C 0.251 175.065 174.900 -0.143 0.000 0.998 207 G CA -0.299 44.742 45.100 -0.099 0.000 0.621 207 G HN 0.339 nan 8.290 nan 0.000 0.524 208 Y N 0.805 121.158 120.300 0.089 0.000 2.299 208 Y HA 0.488 5.038 4.550 -0.001 0.000 0.335 208 Y C 1.352 177.299 175.900 0.077 0.000 1.287 208 Y CA -0.001 58.144 58.100 0.076 0.000 1.424 208 Y CB 0.569 39.088 38.460 0.100 0.000 1.326 208 Y HN -0.058 nan 8.280 nan 0.000 0.567 209 K N 1.565 122.121 120.400 0.261 0.000 2.142 209 K HA 0.113 4.432 4.320 -0.001 0.000 0.250 209 K C 1.054 177.757 176.600 0.172 0.000 1.148 209 K CA 0.039 56.437 56.287 0.184 0.000 1.040 209 K CB 0.224 32.833 32.500 0.183 0.000 1.569 209 K HN 1.029 nan 8.250 nan 0.000 0.361 210 G N 2.552 111.438 108.800 0.144 0.000 2.479 210 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.220 210 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.220 210 G C 1.361 176.292 174.900 0.052 0.000 1.115 210 G CA 0.703 45.861 45.100 0.098 0.000 0.757 210 G HN 0.612 nan 8.290 nan 0.000 0.560 211 E N 1.536 121.768 120.200 0.054 0.000 2.216 211 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 211 E C 1.921 178.531 176.600 0.017 0.000 0.988 211 E CA 1.355 57.774 56.400 0.031 0.000 0.834 211 E CB -0.439 29.282 29.700 0.036 0.000 0.772 211 E HN 0.716 nan 8.360 nan 0.000 0.479 212 E N 0.862 121.082 120.200 0.034 0.000 2.481 212 E HA 0.074 4.424 4.350 -0.001 0.000 0.198 212 E C -0.245 176.262 176.600 -0.155 0.000 1.027 212 E CA -0.161 56.243 56.400 0.008 0.000 0.900 212 E CB 0.042 29.813 29.700 0.118 0.000 0.993 212 E HN -0.134 nan 8.360 nan 0.000 0.482 213 T N 4.238 118.701 114.554 -0.151 0.000 2.853 213 T HA 0.152 4.502 4.350 -0.001 0.000 0.298 213 T C -2.444 172.065 174.700 -0.317 0.000 0.978 213 T CA -0.901 60.999 62.100 -0.333 0.000 1.152 213 T CB 1.024 69.825 68.868 -0.112 0.000 0.914 213 T HN 0.122 nan 8.240 nan 0.000 0.539 214 P HA 0.290 nan 4.420 nan 0.000 0.271 214 P C -0.616 176.601 177.300 -0.137 0.000 1.226 214 P CA -0.085 62.871 63.100 -0.239 0.000 0.765 214 P CB 0.273 31.838 31.700 -0.225 0.000 0.835 215 I N 4.937 125.447 120.570 -0.099 0.000 2.420 215 I HA 0.298 4.467 4.170 -0.001 0.000 0.282 215 I C -0.255 175.810 176.117 -0.087 0.000 1.019 215 I CA -0.766 60.487 61.300 -0.079 0.000 1.130 215 I CB 1.126 39.082 38.000 -0.073 0.000 1.262 215 I HN 0.122 nan 8.210 nan 0.000 0.454 216 I N 7.126 127.643 120.570 -0.089 0.000 2.359 216 I HA 0.288 4.457 4.170 -0.001 0.000 0.294 216 I C 0.030 175.945 176.117 -0.336 0.000 0.987 216 I CA -0.471 60.751 61.300 -0.129 0.000 1.225 216 I CB 1.680 39.675 38.000 -0.009 0.000 1.366 216 I HN 0.146 nan 8.210 nan 0.000 0.466 217 V N 5.710 125.446 119.914 -0.297 0.000 2.435 217 V HA 0.963 5.083 4.120 -0.001 0.000 0.290 217 V C 0.487 176.373 176.094 -0.345 0.000 1.030 217 V CA -0.165 61.916 62.300 -0.366 0.000 0.881 217 V CB 0.823 32.523 31.823 -0.205 0.000 0.983 217 V HN 0.986 nan 8.190 nan 0.000 0.445 218 G N 2.695 111.232 108.800 -0.438 0.000 2.494 218 G HA2 0.519 4.478 3.960 -0.001 0.000 0.308 218 G HA3 0.519 4.478 3.960 -0.001 0.000 0.308 218 G C -1.239 173.643 174.900 -0.030 0.000 1.263 218 G CA 0.034 45.037 45.100 -0.163 0.000 0.840 218 G HN 0.748 nan 8.290 nan 0.000 0.479 219 S N -0.688 115.082 115.700 0.117 0.000 2.774 219 S HA 0.575 5.045 4.470 -0.001 0.000 0.297 219 S C 1.131 175.820 174.600 0.149 0.000 1.143 219 S CA 0.744 59.017 58.200 0.123 0.000 1.090 219 S CB 0.932 64.159 63.200 0.045 0.000 1.019 219 S HN 1.757 nan 8.310 nan 0.000 0.482 220 A N 5.478 128.401 122.820 0.172 0.000 1.978 220 A HA 0.003 4.323 4.320 -0.001 0.000 0.220 220 A C 1.996 179.579 177.584 -0.002 0.000 1.170 220 A CA 1.041 53.092 52.037 0.023 0.000 0.636 220 A CB -0.531 18.438 19.000 -0.052 0.000 0.810 220 A HN 0.787 nan 8.150 nan 0.000 0.448 221 L N -0.201 121.033 121.223 0.019 0.000 2.056 221 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 221 L C 2.371 179.240 176.870 -0.000 0.000 1.078 221 L CA 2.225 57.068 54.840 0.004 0.000 0.749 221 L CB -1.143 40.923 42.059 0.011 0.000 0.901 221 L HN 0.530 nan 8.230 nan 0.000 0.433 222 C N -0.019 119.286 119.300 0.008 0.000 2.446 222 C HA -0.076 4.384 4.460 -0.001 0.000 0.277 222 C C 3.067 178.054 174.990 -0.006 0.000 1.275 222 C CA 0.693 59.712 59.018 0.002 0.000 1.727 222 C CB -1.231 26.514 27.740 0.008 0.000 2.010 222 C HN 0.686 nan 8.230 nan 0.000 0.486 223 A N 0.175 122.992 122.820 -0.006 0.000 1.933 223 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 223 A C 2.030 179.590 177.584 -0.039 0.000 1.175 223 A CA 1.635 53.658 52.037 -0.023 0.000 0.628 223 A CB -0.568 18.412 19.000 -0.033 0.000 0.814 223 A HN 0.509 nan 8.150 nan 0.000 0.444 224 L N -0.083 121.115 121.223 -0.041 0.000 2.156 224 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 224 L C 1.402 178.253 176.870 -0.032 0.000 1.095 224 L CA 1.765 56.577 54.840 -0.045 0.000 0.770 224 L CB -0.351 41.681 42.059 -0.046 0.000 0.914 224 L HN 0.466 nan 8.230 nan 0.000 0.439 225 E N -0.222 119.965 120.200 -0.022 0.000 2.394 225 E HA 0.048 4.398 4.350 -0.001 0.000 0.191 225 E C -0.266 176.325 176.600 -0.016 0.000 1.044 225 E CA -0.120 56.270 56.400 -0.017 0.000 0.939 225 E CB 0.144 29.837 29.700 -0.012 0.000 1.089 225 E HN 0.374 nan 8.360 nan 0.000 0.456 226 Q N 0.028 119.816 119.800 -0.019 0.000 2.435 226 Q HA -0.244 4.095 4.340 -0.001 0.000 0.286 226 Q C -0.471 175.522 176.000 -0.012 0.000 1.229 226 Q CA 1.120 56.912 55.803 -0.017 0.000 0.884 226 Q CB -2.035 26.693 28.738 -0.016 0.000 1.245 226 Q HN 0.505 nan 8.270 nan 0.000 0.488 227 R N -0.502 119.991 120.500 -0.011 0.000 2.750 227 R HA 0.596 4.935 4.340 -0.001 0.000 0.281 227 R C -0.313 175.984 176.300 -0.006 0.000 0.972 227 R CA -1.033 55.062 56.100 -0.008 0.000 0.912 227 R CB 1.180 31.476 30.300 -0.007 0.000 1.187 227 R HN -0.082 nan 8.270 nan 0.000 0.464 228 D N 2.496 122.893 120.400 -0.006 0.000 3.400 228 D HA -0.076 4.564 4.640 -0.001 0.000 0.226 228 D C -1.240 175.058 176.300 -0.004 0.000 1.152 228 D CA 0.239 54.236 54.000 -0.005 0.000 1.008 228 D CB 0.365 41.162 40.800 -0.005 0.000 0.866 228 D HN 0.575 nan 8.370 nan 0.000 0.402 229 P HA -0.161 nan 4.420 nan 0.000 0.220 229 P C 1.267 178.565 177.300 -0.003 0.000 1.148 229 P CA 0.960 64.056 63.100 -0.005 0.000 0.803 229 P CB 0.413 32.108 31.700 -0.007 0.000 0.782 230 E N 0.193 120.390 120.200 -0.005 0.000 2.110 230 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 230 E C 2.080 178.677 176.600 -0.005 0.000 0.988 230 E CA 1.135 57.531 56.400 -0.006 0.000 0.804 230 E CB -0.816 28.878 29.700 -0.009 0.000 0.745 230 E HN 0.226 nan 8.360 nan 0.000 0.458 231 L N -1.658 119.563 121.223 -0.002 0.000 2.408 231 L HA 0.274 4.613 4.340 -0.001 0.000 0.215 231 L C 1.957 178.842 176.870 0.026 0.000 1.081 231 L CA 0.459 55.300 54.840 0.001 0.000 0.840 231 L CB -0.063 41.993 42.059 -0.004 0.000 1.002 231 L HN 0.206 nan 8.230 nan 0.000 0.468 232 G N 0.047 108.860 108.800 0.021 0.000 2.558 232 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.218 232 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.218 232 G C 1.199 176.111 174.900 0.021 0.000 1.567 232 G CA 0.171 45.287 45.100 0.027 0.000 0.950 232 G HN 0.050 nan 8.290 nan 0.000 0.517 233 L N 0.794 122.017 121.223 -0.000 0.000 2.010 233 L HA -0.158 4.181 4.340 -0.001 0.000 0.219 233 L C 2.739 179.608 176.870 -0.001 0.000 1.077 233 L CA 2.525 57.359 54.840 -0.011 0.000 0.773 233 L CB -0.636 41.415 42.059 -0.015 0.000 0.892 233 L HN 0.173 nan 8.230 nan 0.000 0.436 234 K N -0.163 120.240 120.400 0.004 0.000 2.020 234 K HA -0.180 4.139 4.320 -0.001 0.000 0.212 234 K C 2.386 178.999 176.600 0.023 0.000 1.050 234 K CA 1.895 58.186 56.287 0.007 0.000 0.929 234 K CB -0.831 31.670 32.500 0.002 0.000 0.714 234 K HN 0.713 nan 8.250 nan 0.000 0.443 235 S N -0.315 115.414 115.700 0.048 0.000 2.368 235 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 235 S C 2.116 176.811 174.600 0.158 0.000 1.030 235 S CA 1.411 59.673 58.200 0.104 0.000 0.999 235 S CB -0.718 62.566 63.200 0.141 0.000 0.844 235 S HN 0.018 nan 8.310 nan 0.000 0.459 236 V N 2.369 122.336 119.914 0.089 0.000 2.358 236 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 236 V C 2.898 178.973 176.094 -0.031 0.000 1.047 236 V CA 2.117 64.411 62.300 -0.010 0.000 1.035 236 V CB -1.025 30.745 31.823 -0.088 0.000 0.658 236 V HN 0.559 nan 8.190 nan 0.000 0.452 237 Q N -0.210 119.579 119.800 -0.018 0.000 2.124 237 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 237 Q C 2.310 178.308 176.000 -0.004 0.000 0.977 237 Q CA 1.409 57.199 55.803 -0.022 0.000 0.850 237 Q CB -0.218 28.512 28.738 -0.014 0.000 0.901 237 Q HN 0.593 nan 8.270 nan 0.000 0.429 238 K N 0.323 120.733 120.400 0.015 0.000 2.097 238 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 238 K C 2.038 178.656 176.600 0.030 0.000 1.050 238 K CA 0.720 57.019 56.287 0.021 0.000 0.938 238 K CB -0.113 32.399 32.500 0.020 0.000 0.718 238 K HN 0.072 nan 8.250 nan 0.000 0.442 239 L N 1.516 122.770 121.223 0.052 0.000 1.994 239 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 239 L C 1.864 178.733 176.870 -0.001 0.000 1.071 239 L CA 1.582 56.457 54.840 0.057 0.000 0.745 239 L CB -0.422 41.681 42.059 0.073 0.000 0.892 239 L HN 0.106 nan 8.230 nan 0.000 0.431 240 L N -0.474 120.723 121.223 -0.043 0.000 2.042 240 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 240 L C 2.266 179.134 176.870 -0.003 0.000 1.076 240 L CA 1.428 56.229 54.840 -0.065 0.000 0.749 240 L CB -0.903 41.102 42.059 -0.090 0.000 0.893 240 L HN 0.310 nan 8.230 nan 0.000 0.432 241 D N 0.092 120.500 120.400 0.013 0.000 2.117 241 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 241 D C 2.238 178.569 176.300 0.051 0.000 0.987 241 D CA 1.476 55.497 54.000 0.035 0.000 0.829 241 D CB -0.081 40.735 40.800 0.025 0.000 0.961 241 D HN 0.322 nan 8.370 nan 0.000 0.460 242 A N 0.413 123.260 122.820 0.044 0.000 1.930 242 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 242 A C 2.482 180.129 177.584 0.105 0.000 1.175 242 A CA 1.015 53.088 52.037 0.059 0.000 0.627 242 A CB -0.633 18.384 19.000 0.029 0.000 0.815 242 A HN 0.145 nan 8.150 nan 0.000 0.443 243 V N 0.533 120.495 119.914 0.079 0.000 2.358 243 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 243 V C 2.130 178.324 176.094 0.166 0.000 1.047 243 V CA 2.231 64.591 62.300 0.099 0.000 1.035 243 V CB -0.733 31.077 31.823 -0.021 0.000 0.658 243 V HN 0.486 nan 8.190 nan 0.000 0.452 244 D N -0.206 120.292 120.400 0.164 0.000 2.149 244 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 244 D C 2.220 178.595 176.300 0.124 0.000 0.990 244 D CA 1.867 55.986 54.000 0.198 0.000 0.839 244 D CB -0.118 40.774 40.800 0.155 0.000 0.948 244 D HN 0.417 nan 8.370 nan 0.000 0.460 245 T N -1.034 113.588 114.554 0.113 0.000 3.010 245 T HA -0.066 4.284 4.350 -0.001 0.000 0.252 245 T C 1.613 176.385 174.700 0.119 0.000 1.047 245 T CA 0.272 62.432 62.100 0.100 0.000 1.140 245 T CB 0.056 68.985 68.868 0.103 0.000 0.885 245 T HN 0.116 nan 8.240 nan 0.000 0.464 246 Y N 0.921 121.217 120.300 -0.007 0.000 2.476 246 Y HA 0.351 4.901 4.550 -0.000 0.000 0.283 246 Y C 0.342 176.154 175.900 -0.148 0.000 1.109 246 Y CA -0.255 57.817 58.100 -0.046 0.000 1.246 246 Y CB 0.458 38.932 38.460 0.023 0.000 1.068 246 Y HN 0.004 nan 8.280 nan 0.000 0.552 247 I N 5.117 125.680 120.570 -0.013 0.000 2.281 247 I HA 0.204 4.374 4.170 -0.001 0.000 0.293 247 I C -2.293 173.761 176.117 -0.104 0.000 1.085 247 I CA -2.772 58.486 61.300 -0.069 0.000 1.257 247 I CB -0.029 38.040 38.000 0.116 0.000 1.430 247 I HN 0.035 nan 8.210 nan 0.000 0.489 248 P HA 0.122 nan 4.420 nan 0.000 0.272 248 P C -0.165 177.105 177.300 -0.051 0.000 1.230 248 P CA -0.152 62.859 63.100 -0.148 0.000 0.788 248 P CB 1.154 32.735 31.700 -0.197 0.000 0.949 249 V N -1.593 118.298 119.914 -0.039 0.000 2.881 249 V HA 0.347 4.467 4.120 -0.001 0.000 0.303 249 V C -1.976 174.118 176.094 0.000 0.000 1.070 249 V CA -1.971 60.316 62.300 -0.022 0.000 1.074 249 V CB -0.375 31.429 31.823 -0.031 0.000 1.012 249 V HN 0.499 nan 8.190 nan 0.000 0.482 250 P HA 0.116 nan 4.420 nan 0.000 0.271 250 P C 0.079 177.391 177.300 0.019 0.000 1.220 250 P CA 0.224 63.338 63.100 0.024 0.000 0.768 250 P CB 0.705 32.423 31.700 0.031 0.000 0.848 251 T N 2.550 117.116 114.554 0.020 0.000 2.932 251 T HA 0.049 4.399 4.350 -0.001 0.000 0.312 251 T C 1.391 176.104 174.700 0.021 0.000 1.071 251 T CA -0.046 62.065 62.100 0.019 0.000 1.128 251 T CB 0.132 69.013 68.868 0.021 0.000 0.984 251 T HN 0.349 nan 8.240 nan 0.000 0.549 252 R N 1.245 121.758 120.500 0.022 0.000 2.254 252 R HA 0.071 4.410 4.340 -0.001 0.000 0.195 252 R C 0.179 176.496 176.300 0.029 0.000 0.957 252 R CA 0.385 56.500 56.100 0.025 0.000 1.024 252 R CB 0.238 30.553 30.300 0.025 0.000 0.952 252 R HN 0.780 nan 8.270 nan 0.000 0.484 253 D N 0.030 120.447 120.400 0.028 0.000 2.981 253 D HA -0.187 4.453 4.640 -0.001 0.000 0.223 253 D C 0.622 176.944 176.300 0.037 0.000 1.151 253 D CA 0.608 54.627 54.000 0.031 0.000 0.827 253 D CB -1.354 39.467 40.800 0.033 0.000 1.101 253 D HN 0.295 nan 8.370 nan 0.000 0.426 254 L N 0.058 121.302 121.223 0.035 0.000 2.450 254 L HA -0.166 4.173 4.340 -0.001 0.000 0.224 254 L C 1.969 178.864 176.870 0.041 0.000 1.149 254 L CA 1.229 56.093 54.840 0.040 0.000 0.816 254 L CB -0.289 41.789 42.059 0.032 0.000 0.932 254 L HN 0.038 nan 8.230 nan 0.000 0.449 255 E N -0.387 119.833 120.200 0.034 0.000 2.385 255 E HA 0.032 4.381 4.350 -0.001 0.000 0.194 255 E C 0.317 176.936 176.600 0.032 0.000 1.013 255 E CA 0.342 56.761 56.400 0.031 0.000 0.866 255 E CB 0.016 29.731 29.700 0.024 0.000 0.832 255 E HN 0.344 nan 8.360 nan 0.000 0.500 256 K N 1.362 121.783 120.400 0.034 0.000 2.126 256 K HA 0.267 4.587 4.320 -0.001 0.000 0.257 256 K C -2.451 174.169 176.600 0.033 0.000 1.007 256 K CA -2.089 54.215 56.287 0.028 0.000 0.928 256 K CB 0.197 32.714 32.500 0.028 0.000 1.013 256 K HN -0.134 nan 8.250 nan 0.000 0.473 257 P HA -0.070 nan 4.420 nan 0.000 0.268 257 P C -0.615 176.665 177.300 -0.034 0.000 1.205 257 P CA -0.078 62.993 63.100 -0.048 0.000 0.771 257 P CB 0.154 31.776 31.700 -0.129 0.000 0.858 258 F N 3.160 123.099 119.950 -0.018 0.000 2.518 258 F HA 0.405 4.932 4.527 -0.001 0.000 0.359 258 F C -0.613 175.169 175.800 -0.029 0.000 1.118 258 F CA -0.567 57.420 58.000 -0.022 0.000 1.287 258 F CB 0.008 38.989 39.000 -0.030 0.000 1.132 258 F HN 0.159 nan 8.300 nan 0.000 0.587 259 L N 5.992 127.311 121.223 0.160 0.000 2.482 259 L HA 0.542 4.881 4.340 -0.001 0.000 0.269 259 L C -1.956 174.998 176.870 0.141 0.000 0.967 259 L CA -1.064 53.811 54.840 0.058 0.000 0.851 259 L CB 1.601 43.669 42.059 0.016 0.000 1.242 259 L HN 0.903 nan 8.230 nan 0.000 0.404 260 L N 7.443 128.750 121.223 0.140 0.000 2.345 260 L HA 0.679 5.019 4.340 -0.001 0.000 0.274 260 L C -2.521 174.405 176.870 0.093 0.000 0.999 260 L CA -1.490 53.418 54.840 0.114 0.000 0.849 260 L CB 1.564 43.691 42.059 0.115 0.000 1.220 260 L HN 0.351 nan 8.230 nan 0.000 0.422 261 P HA 0.153 nan 4.420 nan 0.000 0.276 261 P C -0.779 176.592 177.300 0.118 0.000 1.253 261 P CA -0.189 62.980 63.100 0.116 0.000 0.766 261 P CB 1.035 32.794 31.700 0.098 0.000 0.845 262 V N 4.217 124.224 119.914 0.154 0.000 2.446 262 V HA -0.032 4.088 4.120 -0.001 0.000 0.276 262 V C 1.643 177.813 176.094 0.127 0.000 1.030 262 V CA 0.773 63.170 62.300 0.161 0.000 1.033 262 V CB 0.557 32.513 31.823 0.223 0.000 0.993 262 V HN 0.583 nan 8.190 nan 0.000 0.477 263 E N 4.052 124.314 120.200 0.103 0.000 2.127 263 E HA 0.048 4.397 4.350 -0.001 0.000 0.191 263 E C 0.809 177.461 176.600 0.086 0.000 0.964 263 E CA 0.916 57.366 56.400 0.084 0.000 0.832 263 E CB 0.427 30.163 29.700 0.060 0.000 0.790 263 E HN 0.830 nan 8.360 nan 0.000 0.465 264 S N -1.603 114.158 115.700 0.101 0.000 2.596 264 S HA 0.700 5.169 4.470 -0.001 0.000 0.270 264 S C -1.088 173.597 174.600 0.141 0.000 1.155 264 S CA -0.849 57.418 58.200 0.112 0.000 0.827 264 S CB 1.831 65.094 63.200 0.104 0.000 1.130 264 S HN -0.064 nan 8.310 nan 0.000 0.467 265 V N 2.221 122.220 119.914 0.142 0.000 2.789 265 V HA 0.863 4.982 4.120 -0.001 0.000 0.311 265 V C -1.111 175.103 176.094 0.201 0.000 1.073 265 V CA -0.623 61.744 62.300 0.111 0.000 0.921 265 V CB 1.052 32.895 31.823 0.032 0.000 1.009 265 V HN 1.184 nan 8.190 nan 0.000 0.426 266 Y N 0.927 121.226 120.300 -0.001 0.000 2.713 266 Y HA 0.818 5.367 4.550 -0.001 0.000 0.335 266 Y C -0.828 175.070 175.900 -0.003 0.000 1.222 266 Y CA -0.916 57.182 58.100 -0.002 0.000 1.061 266 Y CB 1.421 39.882 38.460 0.001 0.000 1.314 266 Y HN 0.393 nan 8.280 nan 0.000 0.453 267 S N 1.212 116.974 115.700 0.103 0.000 2.568 267 S HA 0.722 5.191 4.470 -0.001 0.000 0.302 267 S C -1.059 173.602 174.600 0.102 0.000 1.082 267 S CA -0.829 57.369 58.200 -0.003 0.000 1.009 267 S CB 1.140 64.349 63.200 0.014 0.000 1.069 267 S HN 0.539 nan 8.310 nan 0.000 0.500 268 I N 3.147 123.732 120.570 0.025 0.000 2.382 268 I HA 0.309 4.479 4.170 -0.001 0.000 0.286 268 I C -2.502 173.640 176.117 0.040 0.000 1.002 268 I CA -2.475 58.869 61.300 0.073 0.000 1.135 268 I CB 1.819 39.852 38.000 0.056 0.000 1.288 268 I HN 0.314 nan 8.210 nan 0.000 0.448 269 P HA -0.004 nan 4.420 nan 0.000 0.256 269 P C 0.909 178.222 177.300 0.022 0.000 1.173 269 P CA 0.983 64.101 63.100 0.031 0.000 0.768 269 P CB 0.361 32.082 31.700 0.034 0.000 0.758 270 G N 3.612 112.420 108.800 0.013 0.000 2.225 270 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 270 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 270 G C 1.172 176.074 174.900 0.004 0.000 0.988 270 G CA 0.144 45.249 45.100 0.008 0.000 0.625 270 G HN 0.519 nan 8.290 nan 0.000 0.527 271 R N -0.156 120.345 120.500 0.002 0.000 2.164 271 R HA 0.511 4.851 4.340 -0.001 0.000 0.198 271 R C 1.389 177.677 176.300 -0.021 0.000 1.028 271 R CA 1.006 57.103 56.100 -0.006 0.000 1.083 271 R CB 0.591 30.890 30.300 -0.001 0.000 1.026 271 R HN 1.375 nan 8.270 nan 0.000 0.514 272 G N 0.004 108.785 108.800 -0.031 0.000 2.293 272 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.282 272 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.282 272 G C -1.020 173.826 174.900 -0.090 0.000 1.299 272 G CA -0.908 44.162 45.100 -0.049 0.000 1.018 272 G HN 0.012 nan 8.290 nan 0.000 0.478 273 T N 0.154 114.646 114.554 -0.104 0.000 2.889 273 T HA 0.583 4.932 4.350 -0.001 0.000 0.291 273 T C -0.025 174.547 174.700 -0.214 0.000 0.995 273 T CA -0.178 61.828 62.100 -0.158 0.000 1.092 273 T CB 1.616 70.409 68.868 -0.125 0.000 0.954 273 T HN 0.977 nan 8.240 nan 0.000 0.506 274 V N 3.566 123.247 119.914 -0.388 0.000 2.588 274 V HA 0.554 4.674 4.120 -0.001 0.000 0.304 274 V C -0.153 175.752 176.094 -0.314 0.000 1.042 274 V CA -0.955 61.080 62.300 -0.443 0.000 0.877 274 V CB 1.892 33.201 31.823 -0.858 0.000 0.996 274 V HN 0.824 nan 8.190 nan 0.000 0.425 275 V N 1.565 121.426 119.914 -0.088 0.000 2.459 275 V HA 0.894 5.013 4.120 -0.001 0.000 0.295 275 V C 0.137 176.271 176.094 0.066 0.000 1.029 275 V CA -0.312 62.015 62.300 0.045 0.000 0.874 275 V CB 1.374 33.310 31.823 0.188 0.000 0.985 275 V HN 0.963 nan 8.190 nan 0.000 0.438 276 T N 1.289 115.909 114.554 0.109 0.000 2.945 276 T HA 0.980 5.330 4.350 -0.001 0.000 0.286 276 T C 0.207 174.949 174.700 0.071 0.000 1.025 276 T CA -0.027 62.128 62.100 0.092 0.000 1.039 276 T CB 1.514 70.453 68.868 0.118 0.000 1.068 276 T HN 2.083 nan 8.240 nan 0.000 0.497 277 G N 0.192 109.014 108.800 0.038 0.000 2.315 277 G HA2 0.471 4.431 3.960 -0.001 0.000 0.294 277 G HA3 0.471 4.431 3.960 -0.001 0.000 0.294 277 G C -1.310 173.598 174.900 0.013 0.000 1.300 277 G CA -0.831 44.291 45.100 0.036 0.000 0.843 277 G HN 0.836 nan 8.290 nan 0.000 0.527 278 T N 1.341 115.907 114.554 0.019 0.000 2.786 278 T HA 0.526 4.876 4.350 -0.001 0.000 0.283 278 T C 0.471 175.187 174.700 0.027 0.000 0.992 278 T CA -0.360 61.746 62.100 0.010 0.000 0.954 278 T CB 1.217 70.088 68.868 0.005 0.000 0.934 278 T HN 0.507 nan 8.240 nan 0.000 0.440 279 L N 3.415 124.654 121.223 0.026 0.000 2.559 279 L HA 0.048 4.387 4.340 -0.001 0.000 0.274 279 L C 1.738 178.638 176.870 0.050 0.000 1.205 279 L CA 0.128 54.998 54.840 0.050 0.000 0.907 279 L CB 0.524 42.607 42.059 0.040 0.000 1.153 279 L HN 0.731 nan 8.230 nan 0.000 0.490 280 E N 3.839 124.078 120.200 0.064 0.000 2.250 280 E HA 0.011 4.361 4.350 -0.001 0.000 0.192 280 E C 0.214 176.846 176.600 0.054 0.000 0.986 280 E CA 0.502 56.934 56.400 0.054 0.000 0.849 280 E CB 0.493 30.228 29.700 0.058 0.000 0.797 280 E HN 0.635 nan 8.360 nan 0.000 0.482 281 R N -2.171 118.371 120.500 0.070 0.000 2.752 281 R HA 0.450 4.789 4.340 -0.001 0.000 0.277 281 R C 0.186 176.544 176.300 0.097 0.000 1.024 281 R CA -0.226 55.914 56.100 0.067 0.000 0.866 281 R CB 0.328 30.661 30.300 0.055 0.000 1.278 281 R HN 0.022 nan 8.270 nan 0.000 0.473 282 G N 0.453 109.303 108.800 0.085 0.000 2.697 282 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.240 282 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.240 282 G C -0.678 174.282 174.900 0.100 0.000 1.346 282 G CA 0.021 45.187 45.100 0.108 0.000 0.887 282 G HN 0.666 nan 8.290 nan 0.000 0.569 283 I N -0.521 120.112 120.570 0.106 0.000 2.608 283 I HA 0.571 4.741 4.170 -0.001 0.000 0.295 283 I C -0.497 175.590 176.117 -0.050 0.000 1.049 283 I CA -0.905 60.413 61.300 0.030 0.000 1.063 283 I CB 1.909 39.920 38.000 0.019 0.000 1.248 283 I HN 0.573 nan 8.210 nan 0.000 0.424 284 L N 6.257 127.371 121.223 -0.182 0.000 2.333 284 L HA 0.534 4.873 4.340 -0.001 0.000 0.280 284 L C -1.001 175.729 176.870 -0.233 0.000 1.004 284 L CA -0.137 54.460 54.840 -0.405 0.000 0.820 284 L CB 1.110 42.836 42.059 -0.555 0.000 1.247 284 L HN 0.463 nan 8.230 nan 0.000 0.416 285 K N 4.162 124.436 120.400 -0.209 0.000 2.324 285 K HA 0.329 4.649 4.320 -0.001 0.000 0.253 285 K C -0.888 175.646 176.600 -0.111 0.000 0.932 285 K CA -0.967 55.250 56.287 -0.117 0.000 0.799 285 K CB 2.020 34.481 32.500 -0.064 0.000 1.154 285 K HN 0.472 nan 8.250 nan 0.000 0.425 286 K N 1.387 121.739 120.400 -0.080 0.000 2.405 286 K HA -0.109 4.211 4.320 -0.001 0.000 0.273 286 K C 0.489 177.062 176.600 -0.046 0.000 1.116 286 K CA 1.385 57.635 56.287 -0.062 0.000 1.155 286 K CB -0.366 32.110 32.500 -0.039 0.000 0.858 286 K HN 0.891 nan 8.250 nan 0.000 0.477 287 G N 3.480 112.253 108.800 -0.045 0.000 2.380 287 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.197 287 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.197 287 G C -0.357 174.534 174.900 -0.015 0.000 1.001 287 G CA -0.197 44.889 45.100 -0.023 0.000 0.668 287 G HN 0.679 nan 8.290 nan 0.000 0.483 288 D N 1.981 122.361 120.400 -0.032 0.000 2.449 288 D HA 0.346 4.986 4.640 -0.001 0.000 0.236 288 D C 0.756 177.082 176.300 0.044 0.000 1.149 288 D CA 0.479 54.483 54.000 0.007 0.000 0.878 288 D CB 0.611 41.401 40.800 -0.016 0.000 1.198 288 D HN 0.552 nan 8.370 nan 0.000 0.446 289 E N 0.260 120.511 120.200 0.086 0.000 2.343 289 E HA 0.319 4.668 4.350 -0.001 0.000 0.269 289 E C -0.037 176.655 176.600 0.153 0.000 1.047 289 E CA -0.524 55.928 56.400 0.086 0.000 0.874 289 E CB 0.857 30.591 29.700 0.058 0.000 1.033 289 E HN 0.534 nan 8.360 nan 0.000 0.409 290 C N 0.551 119.918 119.300 0.112 0.000 3.119 290 C HA 0.810 5.269 4.460 -0.001 0.000 0.359 290 C C -0.576 174.402 174.990 -0.020 0.000 1.486 290 C CA -0.731 58.344 59.018 0.096 0.000 1.556 290 C CB 1.302 29.075 27.740 0.055 0.000 2.063 290 C HN 0.974 nan 8.230 nan 0.000 0.454 291 E N -0.204 119.904 120.200 -0.152 0.000 2.481 291 E HA 0.477 4.827 4.350 -0.001 0.000 0.301 291 E C -2.125 174.360 176.600 -0.191 0.000 0.948 291 E CA -0.370 55.980 56.400 -0.084 0.000 0.804 291 E CB 1.117 30.775 29.700 -0.070 0.000 1.265 291 E HN 0.581 nan 8.360 nan 0.000 0.406 292 F N 3.878 123.824 119.950 -0.005 0.000 2.404 292 F HA 0.455 4.981 4.527 -0.001 0.000 0.345 292 F C 0.091 175.890 175.800 -0.002 0.000 1.110 292 F CA -0.324 57.679 58.000 0.005 0.000 1.130 292 F CB 0.915 39.916 39.000 0.003 0.000 1.129 292 F HN 0.279 nan 8.300 nan 0.000 0.500 293 L N 1.607 122.913 121.223 0.139 0.000 2.333 293 L HA 0.762 5.102 4.340 -0.001 0.000 0.269 293 L C 0.795 177.706 176.870 0.068 0.000 1.010 293 L CA -0.680 54.198 54.840 0.063 0.000 0.818 293 L CB 1.859 43.909 42.059 -0.016 0.000 1.306 293 L HN 0.833 nan 8.230 nan 0.000 0.430 294 G N -0.464 108.340 108.800 0.007 0.000 2.201 294 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.212 294 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.212 294 G C 0.020 174.906 174.900 -0.025 0.000 0.994 294 G CA -0.465 44.605 45.100 -0.050 0.000 0.644 294 G HN 0.653 nan 8.290 nan 0.000 0.508 295 H N 1.033 120.085 119.070 -0.031 0.000 2.467 295 H HA 0.611 5.167 4.556 -0.001 0.000 0.331 295 H C 1.629 176.928 175.328 -0.048 0.000 1.120 295 H CA 0.372 56.399 56.048 -0.035 0.000 1.270 295 H CB 1.738 31.490 29.762 -0.017 0.000 1.466 295 H HN 0.037 nan 8.280 nan 0.000 0.504 296 S N 3.187 118.851 115.700 -0.060 0.000 2.378 296 S HA -0.205 4.264 4.470 -0.001 0.000 0.229 296 S C 0.537 175.188 174.600 0.085 0.000 1.052 296 S CA 1.582 59.780 58.200 -0.003 0.000 1.084 296 S CB -0.118 63.060 63.200 -0.036 0.000 0.950 296 S HN 0.657 nan 8.310 nan 0.000 0.440 297 K N 1.465 121.993 120.400 0.214 0.000 2.118 297 K HA 0.370 4.689 4.320 -0.001 0.000 0.267 297 K C -0.808 175.832 176.600 0.067 0.000 0.991 297 K CA -0.545 55.799 56.287 0.095 0.000 0.916 297 K CB 0.640 33.170 32.500 0.050 0.000 1.041 297 K HN -0.013 nan 8.250 nan 0.000 0.455 298 N N 2.449 121.164 118.700 0.026 0.000 2.420 298 N HA 0.209 4.948 4.740 -0.001 0.000 0.249 298 N C -1.030 174.490 175.510 0.017 0.000 1.033 298 N CA -0.505 52.560 53.050 0.026 0.000 0.944 298 N CB 0.459 38.952 38.487 0.010 0.000 1.113 298 N HN 0.458 nan 8.380 nan 0.000 0.502 299 I N 2.466 123.061 120.570 0.041 0.000 2.385 299 I HA 0.372 4.542 4.170 -0.001 0.000 0.294 299 I C 0.307 176.503 176.117 0.132 0.000 0.988 299 I CA -0.602 60.727 61.300 0.048 0.000 1.265 299 I CB 1.464 39.458 38.000 -0.009 0.000 1.388 299 I HN 0.427 nan 8.210 nan 0.000 0.480 300 R N 3.794 124.350 120.500 0.093 0.000 2.621 300 R HA 0.682 5.022 4.340 -0.001 0.000 0.284 300 R C -0.864 175.490 176.300 0.090 0.000 0.998 300 R CA -0.211 55.945 56.100 0.093 0.000 0.895 300 R CB 2.264 32.589 30.300 0.042 0.000 1.195 300 R HN 0.807 nan 8.270 nan 0.000 0.450 301 T N 1.173 115.791 114.554 0.107 0.000 2.644 301 T HA 0.481 4.831 4.350 -0.001 0.000 0.288 301 T C -1.732 173.014 174.700 0.076 0.000 1.332 301 T CA -0.288 61.865 62.100 0.088 0.000 1.077 301 T CB 1.083 70.017 68.868 0.111 0.000 1.799 301 T HN 0.215 nan 8.240 nan 0.000 0.451 302 V N 1.420 121.374 119.914 0.067 0.000 2.841 302 V HA 0.603 4.723 4.120 -0.001 0.000 0.310 302 V C -0.425 175.690 176.094 0.036 0.000 1.090 302 V CA -0.837 61.490 62.300 0.046 0.000 0.930 302 V CB 2.026 33.866 31.823 0.027 0.000 1.014 302 V HN 0.735 nan 8.190 nan 0.000 0.425 303 V N 3.381 123.301 119.914 0.009 0.000 2.405 303 V HA 0.169 4.289 4.120 -0.001 0.000 0.264 303 V C 1.463 177.543 176.094 -0.024 0.000 1.048 303 V CA 0.734 63.022 62.300 -0.020 0.000 0.966 303 V CB 0.858 32.631 31.823 -0.084 0.000 1.015 303 V HN 1.157 nan 8.190 nan 0.000 0.477 304 T N 1.201 115.746 114.554 -0.016 0.000 3.051 304 T HA 0.295 4.644 4.350 -0.001 0.000 0.255 304 T C 0.767 175.453 174.700 -0.023 0.000 1.085 304 T CA 0.555 62.645 62.100 -0.017 0.000 1.109 304 T CB 0.394 69.256 68.868 -0.011 0.000 0.921 304 T HN 0.850 nan 8.240 nan 0.000 0.488 305 G N 0.318 109.100 108.800 -0.031 0.000 2.742 305 G HA2 0.626 4.585 3.960 -0.001 0.000 0.296 305 G HA3 0.626 4.585 3.960 -0.001 0.000 0.296 305 G C -1.681 173.195 174.900 -0.042 0.000 1.436 305 G CA -0.985 44.097 45.100 -0.031 0.000 0.928 305 G HN 0.356 nan 8.290 nan 0.000 0.520 306 I N 0.797 121.344 120.570 -0.038 0.000 2.433 306 I HA 0.544 4.713 4.170 -0.001 0.000 0.292 306 I C -0.110 175.993 176.117 -0.025 0.000 1.001 306 I CA -0.647 60.627 61.300 -0.044 0.000 1.119 306 I CB 2.344 40.312 38.000 -0.053 0.000 1.289 306 I HN 0.512 nan 8.210 nan 0.000 0.438 310 H N -0.535 118.599 119.070 0.107 0.000 2.899 310 H HA -0.132 4.423 4.556 -0.001 0.000 0.282 310 H C -0.261 175.123 175.328 0.093 0.000 1.198 310 H CA 0.939 57.038 56.048 0.086 0.000 1.140 310 H CB -0.588 29.221 29.762 0.077 0.000 1.317 310 H HN 0.247 nan 8.280 nan 0.000 0.375 311 K N 0.863 121.366 120.400 0.172 0.000 2.292 311 K HA 0.418 4.738 4.320 -0.001 0.000 0.257 311 K C 0.208 176.861 176.600 0.087 0.000 0.940 311 K CA -0.593 55.775 56.287 0.135 0.000 0.811 311 K CB 2.123 34.715 32.500 0.153 0.000 1.120 311 K HN -0.074 nan 8.250 nan 0.000 0.428 312 S N 3.486 119.225 115.700 0.065 0.000 2.416 312 S HA 0.217 4.687 4.470 -0.001 0.000 0.302 312 S C 0.259 174.878 174.600 0.032 0.000 1.120 312 S CA -0.565 57.659 58.200 0.040 0.000 1.067 312 S CB -0.212 63.008 63.200 0.034 0.000 1.057 312 S HN 0.256 nan 8.310 nan 0.000 0.518 313 L N 2.284 123.522 121.223 0.025 0.000 2.440 313 L HA 0.491 4.831 4.340 -0.001 0.000 0.262 313 L C 1.230 178.100 176.870 -0.001 0.000 1.072 313 L CA 0.119 54.969 54.840 0.018 0.000 0.798 313 L CB 0.530 42.604 42.059 0.025 0.000 1.307 313 L HN 0.419 nan 8.230 nan 0.000 0.475 314 D N -0.659 119.737 120.400 -0.006 0.000 2.500 314 D HA 0.154 4.793 4.640 -0.001 0.000 0.218 314 D C 0.159 176.440 176.300 -0.031 0.000 1.140 314 D CA 0.209 54.198 54.000 -0.018 0.000 0.830 314 D CB 1.264 42.057 40.800 -0.011 0.000 1.055 314 D HN 0.289 nan 8.370 nan 0.000 0.512 315 R N 0.656 121.140 120.500 -0.027 0.000 2.604 315 R HA 0.620 4.959 4.340 -0.001 0.000 0.270 315 R C -1.935 174.345 176.300 -0.032 0.000 1.052 315 R CA -0.489 55.588 56.100 -0.038 0.000 0.902 315 R CB 2.075 32.362 30.300 -0.022 0.000 1.233 315 R HN -0.057 nan 8.270 nan 0.000 0.455 316 A N 2.509 125.297 122.820 -0.054 0.000 2.413 316 A HA 0.598 4.917 4.320 -0.001 0.000 0.307 316 A C -1.343 176.222 177.584 -0.031 0.000 1.087 316 A CA -0.662 51.351 52.037 -0.041 0.000 0.750 316 A CB 1.970 20.929 19.000 -0.069 0.000 1.296 316 A HN 0.791 nan 8.150 nan 0.000 0.423 317 E N 0.678 120.874 120.200 -0.006 0.000 2.299 317 E HA 0.646 4.996 4.350 -0.001 0.000 0.265 317 E C -0.114 176.496 176.600 0.017 0.000 0.911 317 E CA -0.884 55.521 56.400 0.008 0.000 0.789 317 E CB 1.946 31.657 29.700 0.018 0.000 1.246 317 E HN 1.070 nan 8.360 nan 0.000 0.427 318 A N 1.404 124.240 122.820 0.028 0.000 2.566 318 A HA 0.374 4.693 4.320 -0.001 0.000 0.245 318 A C 1.104 178.705 177.584 0.028 0.000 1.056 318 A CA 1.179 53.237 52.037 0.035 0.000 0.757 318 A CB -0.803 18.221 19.000 0.040 0.000 0.979 318 A HN 1.029 nan 8.150 nan 0.000 0.508 319 G N 2.123 110.938 108.800 0.025 0.000 2.254 319 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.225 319 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.225 319 G C -0.057 174.854 174.900 0.018 0.000 1.003 319 G CA 0.209 45.321 45.100 0.020 0.000 0.622 319 G HN 0.806 nan 8.290 nan 0.000 0.507 320 D N 1.202 121.613 120.400 0.019 0.000 2.350 320 D HA 0.316 4.955 4.640 -0.001 0.000 0.249 320 D C 0.084 176.373 176.300 -0.019 0.000 1.119 320 D CA -0.109 53.898 54.000 0.012 0.000 0.886 320 D CB 0.788 41.600 40.800 0.019 0.000 1.195 320 D HN 0.269 nan 8.370 nan 0.000 0.437 321 N N 2.624 121.293 118.700 -0.051 0.000 2.419 321 N HA 0.324 5.063 4.740 -0.001 0.000 0.264 321 N C -0.720 174.710 175.510 -0.133 0.000 1.031 321 N CA -0.246 52.755 53.050 -0.082 0.000 0.951 321 N CB 0.600 39.028 38.487 -0.100 0.000 1.101 321 N HN 0.442 nan 8.380 nan 0.000 0.488 322 L N 0.239 121.407 121.223 -0.092 0.000 2.357 322 L HA 0.902 5.241 4.340 -0.001 0.000 0.244 322 L C -0.148 176.688 176.870 -0.056 0.000 1.115 322 L CA -1.188 53.591 54.840 -0.101 0.000 0.919 322 L CB 1.480 43.492 42.059 -0.078 0.000 1.532 322 L HN 0.348 nan 8.230 nan 0.000 0.416 323 G N -0.134 108.636 108.800 -0.050 0.000 2.557 323 G HA2 0.725 4.684 3.960 -0.001 0.000 0.310 323 G HA3 0.725 4.684 3.960 -0.001 0.000 0.310 323 G C -1.180 173.696 174.900 -0.039 0.000 1.328 323 G CA -0.304 44.790 45.100 -0.011 0.000 0.945 323 G HN 0.899 nan 8.290 nan 0.000 0.494 324 A N 2.498 125.295 122.820 -0.037 0.000 2.271 324 A HA 0.646 4.966 4.320 -0.001 0.000 0.317 324 A C -0.574 176.981 177.584 -0.049 0.000 1.245 324 A CA -0.623 51.388 52.037 -0.044 0.000 0.857 324 A CB 1.323 20.304 19.000 -0.032 0.000 1.175 324 A HN 0.929 nan 8.150 nan 0.000 0.512 325 L N 4.461 125.651 121.223 -0.055 0.000 2.278 325 L HA 0.482 4.821 4.340 -0.001 0.000 0.287 325 L C -0.378 176.481 176.870 -0.018 0.000 1.072 325 L CA 0.266 55.070 54.840 -0.060 0.000 0.819 325 L CB 0.818 42.844 42.059 -0.054 0.000 1.176 325 L HN 0.428 nan 8.230 nan 0.000 0.435 326 V N 5.828 125.741 119.914 -0.001 0.000 2.617 326 V HA 0.457 4.577 4.120 -0.001 0.000 0.298 326 V C 0.411 176.513 176.094 0.013 0.000 1.048 326 V CA -0.789 61.540 62.300 0.049 0.000 0.964 326 V CB 1.458 33.348 31.823 0.112 0.000 1.004 326 V HN 0.753 nan 8.190 nan 0.000 0.466 327 R N 2.560 123.076 120.500 0.027 0.000 2.308 327 R HA 0.476 4.816 4.340 -0.001 0.000 0.305 327 R C 0.867 177.168 176.300 0.001 0.000 1.053 327 R CA 0.600 56.705 56.100 0.009 0.000 0.957 327 R CB 0.740 31.048 30.300 0.013 0.000 1.022 327 R HN 1.125 nan 8.270 nan 0.000 0.461 328 G N 4.214 113.006 108.800 -0.013 0.000 2.371 328 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.299 328 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.299 328 G C -0.489 174.389 174.900 -0.037 0.000 1.014 328 G CA 0.342 45.429 45.100 -0.022 0.000 1.097 328 G HN 0.475 nan 8.290 nan 0.000 0.512 329 L N -1.242 119.949 121.223 -0.053 0.000 2.472 329 L HA 0.524 4.863 4.340 -0.001 0.000 0.260 329 L C 0.186 177.000 176.870 -0.093 0.000 0.963 329 L CA -1.123 53.664 54.840 -0.088 0.000 0.829 329 L CB 2.086 44.069 42.059 -0.126 0.000 1.348 329 L HN 0.120 nan 8.230 nan 0.000 0.408 330 K N 1.409 121.751 120.400 -0.097 0.000 2.123 330 K HA 0.486 4.806 4.320 -0.001 0.000 0.248 330 K C 0.545 177.087 176.600 -0.097 0.000 0.969 330 K CA -0.855 55.383 56.287 -0.080 0.000 0.882 330 K CB 1.776 34.240 32.500 -0.059 0.000 1.080 330 K HN 0.478 nan 8.250 nan 0.000 0.441 331 R N 1.475 121.932 120.500 -0.071 0.000 2.117 331 R HA -0.226 4.114 4.340 -0.001 0.000 0.243 331 R C 1.918 178.181 176.300 -0.061 0.000 1.143 331 R CA 2.147 58.209 56.100 -0.063 0.000 0.968 331 R CB -0.208 30.078 30.300 -0.023 0.000 0.863 331 R HN 0.761 nan 8.270 nan 0.000 0.444 332 E N 0.758 120.927 120.200 -0.051 0.000 2.204 332 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 332 E C 0.593 177.159 176.600 -0.056 0.000 0.990 332 E CA 1.380 57.757 56.400 -0.038 0.000 0.821 332 E CB -0.119 29.563 29.700 -0.030 0.000 0.750 332 E HN 0.328 nan 8.360 nan 0.000 0.477 333 D N 0.649 120.980 120.400 -0.115 0.000 2.355 333 D HA 0.130 4.769 4.640 -0.001 0.000 0.218 333 D C 0.643 176.783 176.300 -0.266 0.000 1.004 333 D CA 0.536 54.418 54.000 -0.197 0.000 0.880 333 D CB 0.251 40.909 40.800 -0.237 0.000 0.911 333 D HN 0.245 nan 8.370 nan 0.000 0.528 334 L N -0.327 120.781 121.223 -0.192 0.000 2.303 334 L HA 0.641 4.981 4.340 -0.001 0.000 0.256 334 L C -0.102 176.742 176.870 -0.044 0.000 1.034 334 L CA -1.176 53.546 54.840 -0.195 0.000 0.832 334 L CB 2.329 44.186 42.059 -0.337 0.000 1.403 334 L HN -0.157 nan 8.230 nan 0.000 0.419 335 R N -0.397 120.109 120.500 0.009 0.000 2.741 335 R HA 0.443 4.782 4.340 -0.001 0.000 0.276 335 R C -1.356 174.993 176.300 0.083 0.000 1.028 335 R CA -1.099 55.030 56.100 0.049 0.000 0.865 335 R CB 1.394 31.726 30.300 0.053 0.000 1.268 335 R HN 0.508 nan 8.270 nan 0.000 0.475 336 R N -0.074 120.475 120.500 0.082 0.000 2.679 336 R HA 0.306 4.646 4.340 -0.001 0.000 0.268 336 R C 0.650 177.019 176.300 0.116 0.000 1.044 336 R CA 2.033 58.193 56.100 0.101 0.000 1.105 336 R CB 0.288 30.640 30.300 0.087 0.000 0.989 336 R HN 0.944 nan 8.270 nan 0.000 0.447 337 G N 2.843 111.732 108.800 0.149 0.000 2.279 337 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.223 337 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.223 337 G C 0.119 175.140 174.900 0.201 0.000 1.015 337 G CA 0.037 45.251 45.100 0.191 0.000 0.621 337 G HN 0.462 nan 8.290 nan 0.000 0.506 338 L N 0.705 122.039 121.223 0.185 0.000 2.472 338 L HA 0.606 4.945 4.340 -0.001 0.000 0.260 338 L C 1.025 178.032 176.870 0.228 0.000 1.209 338 L CA -0.439 54.530 54.840 0.215 0.000 0.817 338 L CB 0.909 43.146 42.059 0.296 0.000 1.106 338 L HN 0.084 nan 8.230 nan 0.000 0.479 342 K N 0.709 120.292 120.400 -1.362 0.000 2.451 342 K HA 0.313 4.632 4.320 -0.001 0.000 0.280 342 K C -2.333 174.059 176.600 -0.346 0.000 1.020 342 K CA -1.112 54.706 56.287 -0.783 0.000 1.008 342 K CB 0.092 32.275 32.500 -0.528 0.000 0.917 342 K HN 0.310 nan 8.250 nan 0.000 0.478 343 P HA -0.123 nan 4.420 nan 0.000 0.257 343 P C -0.074 177.166 177.300 -0.100 0.000 1.153 343 P CA 1.272 64.310 63.100 -0.104 0.000 0.762 343 P CB 0.237 31.911 31.700 -0.044 0.000 0.743 344 G N 3.295 112.038 108.800 -0.095 0.000 2.341 344 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.292 344 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.292 344 G C 0.860 175.707 174.900 -0.089 0.000 1.021 344 G CA 0.595 45.646 45.100 -0.081 0.000 0.905 344 G HN 0.607 nan 8.290 nan 0.000 0.508 345 S N -1.689 113.937 115.700 -0.123 0.000 2.505 345 S HA 0.513 4.982 4.470 -0.001 0.000 0.216 345 S C 0.798 175.339 174.600 -0.099 0.000 1.018 345 S CA 0.112 58.243 58.200 -0.115 0.000 0.911 345 S CB 0.609 63.712 63.200 -0.162 0.000 0.818 345 S HN 0.497 nan 8.310 nan 0.000 0.497 346 I N 1.471 121.974 120.570 -0.112 0.000 2.530 346 I HA 0.448 4.617 4.170 -0.001 0.000 0.297 346 I C -0.596 175.445 176.117 -0.127 0.000 1.011 346 I CA -0.655 60.584 61.300 -0.101 0.000 1.107 346 I CB 2.207 40.147 38.000 -0.100 0.000 1.285 346 I HN 0.165 nan 8.210 nan 0.000 0.436 347 Q N 7.104 126.797 119.800 -0.178 0.000 2.327 347 Q HA 0.451 4.791 4.340 -0.001 0.000 0.270 347 Q C -2.540 173.157 176.000 -0.505 0.000 1.022 347 Q CA -1.777 53.864 55.803 -0.271 0.000 0.773 347 Q CB 2.073 30.674 28.738 -0.228 0.000 1.251 347 Q HN 0.263 nan 8.270 nan 0.000 0.457 348 P HA -0.023 nan 4.420 nan 0.000 0.266 348 P C -1.393 175.642 177.300 -0.442 0.000 1.193 348 P CA 0.474 63.372 63.100 -0.336 0.000 0.770 348 P CB 0.415 31.982 31.700 -0.222 0.000 0.836 349 H N -0.045 118.984 119.070 -0.069 0.000 2.637 349 H HA 0.313 4.868 4.556 -0.001 0.000 0.363 349 H C 0.444 175.732 175.328 -0.067 0.000 1.131 349 H CA -0.475 55.547 56.048 -0.044 0.000 1.183 349 H CB 2.224 31.983 29.762 -0.005 0.000 1.637 349 H HN 0.400 nan 8.280 nan 0.000 0.531 350 Q N 1.715 121.569 119.800 0.090 0.000 2.322 350 Q HA 0.166 4.505 4.340 -0.001 0.000 0.250 350 Q C -0.219 175.811 176.000 0.050 0.000 0.853 350 Q CA 0.150 55.967 55.803 0.023 0.000 0.951 350 Q CB 0.857 29.594 28.738 -0.002 0.000 1.114 350 Q HN 0.400 nan 8.270 nan 0.000 0.523 351 K N 0.891 121.329 120.400 0.062 0.000 2.292 351 K HA 0.521 4.840 4.320 -0.001 0.000 0.257 351 K C -1.872 174.739 176.600 0.018 0.000 0.940 351 K CA -0.529 55.785 56.287 0.045 0.000 0.811 351 K CB 2.168 34.696 32.500 0.046 0.000 1.120 351 K HN -0.004 nan 8.250 nan 0.000 0.428 352 V N 3.169 123.093 119.914 0.017 0.000 2.971 352 V HA 0.376 4.496 4.120 -0.001 0.000 0.309 352 V C -1.553 174.566 176.094 0.042 0.000 1.130 352 V CA -0.646 61.662 62.300 0.014 0.000 0.964 352 V CB 2.344 34.179 31.823 0.020 0.000 1.029 352 V HN 0.916 nan 8.190 nan 0.000 0.427 353 E N 2.898 123.129 120.200 0.052 0.000 2.171 353 E HA 0.820 5.170 4.350 -0.001 0.000 0.271 353 E C -0.716 175.953 176.600 0.116 0.000 0.916 353 E CA -0.378 56.066 56.400 0.074 0.000 0.774 353 E CB 2.079 31.809 29.700 0.050 0.000 1.128 353 E HN 0.979 nan 8.360 nan 0.000 0.403 354 A N 2.742 125.656 122.820 0.156 0.000 2.609 354 A HA 0.397 4.717 4.320 -0.001 0.000 0.291 354 A C -1.398 176.281 177.584 0.158 0.000 1.096 354 A CA -0.830 51.323 52.037 0.192 0.000 0.684 354 A CB 1.748 20.971 19.000 0.372 0.000 1.282 354 A HN 0.439 nan 8.150 nan 0.000 0.412 355 Q N 0.742 120.609 119.800 0.112 0.000 2.294 355 Q HA 0.527 4.867 4.340 -0.001 0.000 0.257 355 Q C -0.991 175.055 176.000 0.076 0.000 0.955 355 Q CA 0.007 55.863 55.803 0.088 0.000 0.936 355 Q CB 1.454 30.227 28.738 0.059 0.000 1.188 355 Q HN 0.518 nan 8.270 nan 0.000 0.420 356 V N 4.139 124.123 119.914 0.116 0.000 2.656 356 V HA 0.319 4.438 4.120 -0.001 0.000 0.307 356 V C -1.063 175.124 176.094 0.155 0.000 1.051 356 V CA -0.986 61.387 62.300 0.121 0.000 0.893 356 V CB 1.806 33.754 31.823 0.208 0.000 0.999 356 V HN 0.657 nan 8.190 nan 0.000 0.426 357 Y N 5.053 125.369 120.300 0.026 0.000 2.341 357 Y HA 0.694 5.243 4.550 -0.001 0.000 0.337 357 Y C -0.368 175.571 175.900 0.064 0.000 1.014 357 Y CA -0.980 57.138 58.100 0.030 0.000 1.111 357 Y CB 1.292 39.749 38.460 -0.005 0.000 1.194 357 Y HN 0.553 nan 8.280 nan 0.000 0.462 358 I N 7.347 127.483 120.570 -0.724 0.000 2.331 358 I HA 0.164 4.333 4.170 -0.001 0.000 0.292 358 I C -0.791 174.823 176.117 -0.838 0.000 0.998 358 I CA -0.830 60.179 61.300 -0.486 0.000 1.267 358 I CB 0.914 38.771 38.000 -0.237 0.000 1.386 358 I HN 0.461 nan 8.210 nan 0.000 0.476 359 L N 6.057 127.041 121.223 -0.399 0.000 2.416 359 L HA 0.143 4.482 4.340 -0.001 0.000 0.272 359 L C 1.061 177.850 176.870 -0.135 0.000 1.161 359 L CA 0.399 55.124 54.840 -0.191 0.000 0.845 359 L CB 0.633 42.690 42.059 -0.003 0.000 1.119 359 L HN 0.681 nan 8.230 nan 0.000 0.464 360 T N -0.672 113.851 114.554 -0.051 0.000 2.788 360 T HA 0.122 4.472 4.350 -0.001 0.000 0.287 360 T C 1.093 175.754 174.700 -0.064 0.000 1.007 360 T CA -0.598 61.473 62.100 -0.047 0.000 1.005 360 T CB 0.692 69.563 68.868 0.006 0.000 1.012 360 T HN 0.547 nan 8.240 nan 0.000 0.530 361 K N 0.249 120.593 120.400 -0.094 0.000 2.148 361 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 361 K C 1.822 178.369 176.600 -0.087 0.000 1.050 361 K CA 1.381 57.571 56.287 -0.161 0.000 0.942 361 K CB -0.334 32.044 32.500 -0.204 0.000 0.724 361 K HN 0.680 nan 8.250 nan 0.000 0.446 362 E N 0.690 120.867 120.200 -0.038 0.000 2.204 362 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 362 E C 1.024 177.618 176.600 -0.010 0.000 0.989 362 E CA 1.023 57.415 56.400 -0.015 0.000 0.824 362 E CB 0.054 29.754 29.700 -0.001 0.000 0.756 362 E HN 0.410 nan 8.360 nan 0.000 0.477 363 E N -0.803 119.396 120.200 -0.002 0.000 2.465 363 E HA 0.192 4.541 4.350 -0.001 0.000 0.191 363 E C 0.570 177.168 176.600 -0.003 0.000 1.053 363 E CA 0.288 56.696 56.400 0.013 0.000 0.869 363 E CB 0.506 30.244 29.700 0.064 0.000 0.977 363 E HN 0.304 nan 8.360 nan 0.000 0.483 364 G N 0.950 109.732 108.800 -0.030 0.000 2.141 364 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.231 364 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.231 364 G C 0.505 175.374 174.900 -0.053 0.000 0.984 364 G CA -0.271 44.806 45.100 -0.039 0.000 0.660 364 G HN 0.483 nan 8.290 nan 0.000 0.525 365 G N -0.539 108.220 108.800 -0.069 0.000 2.543 365 G HA2 0.645 4.605 3.960 -0.001 0.000 0.267 365 G HA3 0.645 4.605 3.960 -0.001 0.000 0.267 365 G C 0.337 175.152 174.900 -0.142 0.000 1.406 365 G CA -0.648 44.410 45.100 -0.070 0.000 1.048 365 G HN 0.533 nan 8.290 nan 0.000 0.548 366 R N -1.687 118.752 120.500 -0.102 0.000 2.577 366 R HA 0.389 4.729 4.340 -0.001 0.000 0.269 366 R C 0.871 177.057 176.300 -0.191 0.000 1.084 366 R CA -0.255 55.775 56.100 -0.117 0.000 1.163 366 R CB 0.602 30.899 30.300 -0.004 0.000 1.100 366 R HN 0.664 nan 8.270 nan 0.000 0.547 367 H N -0.224 118.841 119.070 -0.008 0.000 2.418 367 H HA 0.130 4.686 4.556 -0.001 0.000 0.300 367 H C -0.021 175.286 175.328 -0.034 0.000 1.041 367 H CA 0.781 56.819 56.048 -0.017 0.000 1.364 367 H CB 0.321 30.077 29.762 -0.010 0.000 1.439 367 H HN 0.187 nan 8.280 nan 0.000 0.540 368 K N 1.474 121.934 120.400 0.100 0.000 2.132 368 K HA 0.255 4.575 4.320 -0.001 0.000 0.241 368 K C -2.319 174.250 176.600 -0.052 0.000 1.000 368 K CA -1.880 54.416 56.287 0.015 0.000 0.911 368 K CB 0.737 33.245 32.500 0.013 0.000 1.093 368 K HN 0.068 nan 8.250 nan 0.000 0.460 369 P HA 0.242 nan 4.420 nan 0.000 0.280 369 P C -1.115 176.071 177.300 -0.190 0.000 1.272 369 P CA -0.451 62.526 63.100 -0.204 0.000 0.819 369 P CB 0.480 32.052 31.700 -0.212 0.000 1.122 370 F N -0.479 119.309 119.950 -0.271 0.000 2.561 370 F HA 0.670 5.197 4.527 -0.001 0.000 0.321 370 F C -0.399 175.272 175.800 -0.215 0.000 1.065 370 F CA -1.499 56.248 58.000 -0.421 0.000 0.934 370 F CB 0.581 39.032 39.000 -0.915 0.000 1.215 370 F HN 0.290 nan 8.300 nan 0.000 0.471 371 V N -0.491 119.527 119.914 0.173 0.000 3.302 371 V HA 0.660 4.780 4.120 -0.001 0.000 0.304 371 V C 0.246 176.490 176.094 0.250 0.000 1.209 371 V CA -0.836 61.556 62.300 0.153 0.000 1.032 371 V CB 1.042 32.908 31.823 0.072 0.000 1.219 371 V HN 0.997 nan 8.190 nan 0.000 0.469 372 S N -0.006 115.768 115.700 0.124 0.000 2.569 372 S HA 0.203 4.673 4.470 -0.001 0.000 0.274 372 S C 0.505 175.135 174.600 0.051 0.000 1.353 372 S CA 0.897 59.102 58.200 0.007 0.000 1.023 372 S CB -0.591 62.525 63.200 -0.141 0.000 0.876 372 S HN 1.157 nan 8.310 nan 0.000 0.540 373 H N -1.165 117.949 119.070 0.074 0.000 3.047 373 H HA -0.179 4.377 4.556 -0.001 0.000 0.263 373 H C -0.035 175.326 175.328 0.056 0.000 1.168 373 H CA 0.967 57.016 56.048 0.002 0.000 1.152 373 H CB -1.958 27.785 29.762 -0.032 0.000 1.278 373 H HN 0.481 nan 8.280 nan 0.000 0.339 380 S N 3.561 118.805 115.700 -0.761 0.000 2.556 380 S HA 0.888 5.358 4.470 -0.001 0.000 0.271 380 S C -0.022 174.012 174.600 -0.944 0.000 1.135 380 S CA -0.383 57.331 58.200 -0.811 0.000 0.858 380 S CB 0.944 63.542 63.200 -1.003 0.000 1.114 380 S HN 0.763 nan 8.310 nan 0.000 0.468 381 L N 1.005 121.969 121.223 -0.432 0.000 6.032 381 L HA -0.315 4.025 4.340 -0.001 0.000 0.053 381 L C 1.328 178.094 176.870 -0.174 0.000 2.286 381 L CA 1.827 56.532 54.840 -0.225 0.000 1.682 381 L CB -1.763 40.222 42.059 -0.123 0.000 2.737 381 L HN 0.872 nan 8.230 nan 0.000 0.986 382 T N -2.908 111.607 114.554 -0.064 0.000 3.215 382 T HA 0.266 4.616 4.350 -0.001 0.000 0.271 382 T C -0.182 174.584 174.700 0.110 0.000 1.012 382 T CA -0.415 61.707 62.100 0.036 0.000 0.899 382 T CB -0.259 68.665 68.868 0.095 0.000 1.089 382 T HN 0.538 nan 8.240 nan 0.000 0.552 383 W N 1.829 123.133 121.300 0.008 0.000 2.804 383 W HA 0.727 5.387 4.660 -0.001 0.000 0.352 383 W C -1.112 175.274 176.519 -0.222 0.000 1.153 383 W CA -1.049 56.249 57.345 -0.078 0.000 1.119 383 W CB 0.785 30.200 29.460 -0.075 0.000 1.448 383 W HN 0.213 nan 8.180 nan 0.000 0.600 387 C N 0.142 119.500 119.300 0.096 0.000 3.241 387 C HA 0.937 5.397 4.460 -0.001 0.000 0.312 387 C C -0.667 174.380 174.990 0.094 0.000 1.350 387 C CA -0.878 58.234 59.018 0.156 0.000 1.415 387 C CB 1.473 29.225 27.740 0.020 0.000 1.770 387 C HN 1.096 nan 8.230 nan 0.000 0.466 388 R N 1.085 121.629 120.500 0.073 0.000 2.445 388 R HA 0.711 5.051 4.340 -0.001 0.000 0.308 388 R C -1.010 175.251 176.300 -0.064 0.000 0.961 388 R CA -0.575 55.472 56.100 -0.087 0.000 0.862 388 R CB 1.473 31.613 30.300 -0.267 0.000 1.144 388 R HN 0.793 nan 8.270 nan 0.000 0.447 389 I N 4.843 125.372 120.570 -0.068 0.000 2.365 389 I HA 0.260 4.429 4.170 -0.001 0.000 0.291 389 I C 0.056 176.145 176.117 -0.047 0.000 1.004 389 I CA -0.266 61.026 61.300 -0.014 0.000 1.311 389 I CB 1.182 39.200 38.000 0.030 0.000 1.401 389 I HN 0.420 nan 8.210 nan 0.000 0.491 390 I N 7.438 127.992 120.570 -0.027 0.000 2.405 390 I HA 0.276 4.446 4.170 -0.001 0.000 0.280 390 I C -0.069 176.049 176.117 0.002 0.000 1.027 390 I CA -0.508 60.746 61.300 -0.075 0.000 1.161 390 I CB 0.956 38.913 38.000 -0.071 0.000 1.300 390 I HN 0.367 nan 8.210 nan 0.000 0.463 391 L N 7.307 128.537 121.223 0.011 0.000 2.483 391 L HA 0.185 4.525 4.340 -0.001 0.000 0.275 391 L C -1.970 174.910 176.870 0.016 0.000 1.220 391 L CA -1.423 53.441 54.840 0.040 0.000 0.833 391 L CB -0.094 41.983 42.059 0.031 0.000 1.102 391 L HN 0.250 nan 8.230 nan 0.000 0.490 392 P HA 0.074 nan 4.420 nan 0.000 0.269 392 P C -2.419 174.887 177.300 0.009 0.000 1.215 392 P CA -0.968 62.143 63.100 0.019 0.000 0.780 392 P CB -0.232 31.482 31.700 0.023 0.000 0.898 393 P HA -0.033 nan 4.420 nan 0.000 0.261 393 P C 0.858 178.161 177.300 0.005 0.000 1.183 393 P CA 1.089 64.194 63.100 0.007 0.000 0.761 393 P CB 0.231 31.936 31.700 0.009 0.000 0.785 394 G N 3.836 112.638 108.800 0.003 0.000 2.611 394 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.208 394 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.208 394 G C -0.092 174.805 174.900 -0.004 0.000 1.201 394 G CA -0.377 44.724 45.100 0.000 0.000 0.739 394 G HN 0.566 nan 8.290 nan 0.000 0.528 395 K N 1.596 121.992 120.400 -0.006 0.000 2.383 395 K HA 0.410 4.730 4.320 -0.001 0.000 0.286 395 K C 0.466 177.057 176.600 -0.016 0.000 1.051 395 K CA 0.191 56.468 56.287 -0.016 0.000 0.974 395 K CB 1.048 33.537 32.500 -0.018 0.000 0.968 395 K HN 0.508 nan 8.250 nan 0.000 0.475 396 E N 2.540 122.727 120.200 -0.023 0.000 2.498 396 E HA 0.094 4.444 4.350 -0.001 0.000 0.203 396 E C -0.027 176.553 176.600 -0.034 0.000 1.013 396 E CA 0.046 56.437 56.400 -0.016 0.000 0.927 396 E CB 0.240 29.935 29.700 -0.008 0.000 1.012 396 E HN 0.466 nan 8.360 nan 0.000 0.482 397 L N -3.746 117.435 121.223 -0.070 0.000 2.671 397 L HA 0.897 5.236 4.340 -0.001 0.000 0.259 397 L C -1.383 175.360 176.870 -0.211 0.000 1.021 397 L CA -1.153 53.605 54.840 -0.135 0.000 0.871 397 L CB 1.690 43.675 42.059 -0.122 0.000 1.472 397 L HN -0.201 nan 8.230 nan 0.000 0.410 401 G N 0.399 109.055 108.800 -0.240 0.000 2.176 401 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.253 401 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.253 401 G C 0.108 174.986 174.900 -0.036 0.000 0.979 401 G CA 0.499 45.535 45.100 -0.106 0.000 0.641 401 G HN 0.883 nan 8.290 nan 0.000 0.530 402 E N 1.053 121.157 120.200 -0.160 0.000 2.222 402 E HA 0.519 4.869 4.350 -0.001 0.000 0.272 402 E C -0.671 175.920 176.600 -0.015 0.000 0.982 402 E CA -0.583 55.789 56.400 -0.048 0.000 0.842 402 E CB 0.907 30.555 29.700 -0.087 0.000 1.144 402 E HN 0.378 nan 8.360 nan 0.000 0.397 403 D N 4.256 124.722 120.400 0.110 0.000 2.457 403 D HA 0.516 5.156 4.640 -0.001 0.000 0.240 403 D C -0.188 176.169 176.300 0.094 0.000 1.041 403 D CA -0.653 53.440 54.000 0.154 0.000 0.861 403 D CB 1.849 42.791 40.800 0.238 0.000 1.394 403 D HN 0.520 nan 8.370 nan 0.000 0.473 404 L N -2.395 118.883 121.223 0.092 0.000 2.999 404 L HA 0.571 4.910 4.340 -0.001 0.000 0.274 404 L C -1.542 175.385 176.870 0.095 0.000 1.044 404 L CA -1.291 53.595 54.840 0.077 0.000 0.943 404 L CB 2.132 44.220 42.059 0.047 0.000 1.522 404 L HN 0.301 nan 8.230 nan 0.000 0.400 405 K N 1.186 121.636 120.400 0.084 0.000 2.201 405 K HA 0.789 5.109 4.320 -0.001 0.000 0.278 405 K C -1.516 175.143 176.600 0.098 0.000 1.027 405 K CA -0.391 55.950 56.287 0.091 0.000 0.909 405 K CB 1.074 33.617 32.500 0.072 0.000 1.062 405 K HN 0.656 nan 8.250 nan 0.000 0.465 406 L N 2.150 123.447 121.223 0.123 0.000 2.327 406 L HA 0.469 4.808 4.340 -0.001 0.000 0.258 406 L C -0.559 176.377 176.870 0.109 0.000 1.024 406 L CA -1.112 53.803 54.840 0.126 0.000 0.825 406 L CB 2.663 44.830 42.059 0.181 0.000 1.386 406 L HN 0.630 nan 8.230 nan 0.000 0.417 407 T N 2.167 116.769 114.554 0.079 0.000 2.797 407 T HA 0.704 5.053 4.350 -0.001 0.000 0.279 407 T C -0.711 174.015 174.700 0.044 0.000 0.991 407 T CA -0.365 61.769 62.100 0.056 0.000 0.979 407 T CB 1.153 70.041 68.868 0.033 0.000 0.943 407 T HN 0.129 nan 8.240 nan 0.000 0.444 408 L N 4.132 125.376 121.223 0.033 0.000 2.365 408 L HA 0.611 4.951 4.340 -0.001 0.000 0.273 408 L C -0.617 176.267 176.870 0.023 0.000 1.000 408 L CA -0.759 54.084 54.840 0.006 0.000 0.819 408 L CB 1.642 43.668 42.059 -0.054 0.000 1.284 408 L HN 0.465 nan 8.230 nan 0.000 0.418 409 I N 3.918 124.523 120.570 0.057 0.000 2.382 409 I HA 0.356 4.525 4.170 -0.001 0.000 0.285 409 I C -0.049 176.216 176.117 0.245 0.000 1.007 409 I CA -0.433 60.949 61.300 0.136 0.000 1.142 409 I CB 1.385 39.480 38.000 0.159 0.000 1.289 409 I HN 0.460 nan 8.210 nan 0.000 0.453 410 L N 5.490 126.794 121.223 0.135 0.000 2.452 410 L HA 0.305 4.645 4.340 -0.001 0.000 0.267 410 L C 1.808 178.650 176.870 -0.048 0.000 1.188 410 L CA -0.233 54.639 54.840 0.053 0.000 0.821 410 L CB 0.700 42.717 42.059 -0.070 0.000 1.102 410 L HN 0.603 nan 8.230 nan 0.000 0.470 411 R N 0.799 121.076 120.500 -0.373 0.000 2.193 411 R HA -0.081 4.259 4.340 -0.001 0.000 0.229 411 R C -0.077 175.851 176.300 -0.619 0.000 1.110 411 R CA 1.044 56.509 56.100 -1.058 0.000 0.988 411 R CB 0.268 29.987 30.300 -0.968 0.000 0.871 411 R HN 0.755 nan 8.270 nan 0.000 0.458 412 Q N -1.229 118.347 119.800 -0.373 0.000 2.426 412 Q HA 0.412 4.751 4.340 -0.001 0.000 0.278 412 Q C -2.929 172.917 176.000 -0.255 0.000 1.007 412 Q CA -2.265 53.365 55.803 -0.289 0.000 0.850 412 Q CB 1.935 30.496 28.738 -0.295 0.000 1.427 412 Q HN -0.189 nan 8.270 nan 0.000 0.391 416 L N 5.127 126.524 121.223 0.290 0.000 2.388 416 L HA 0.447 4.787 4.340 -0.001 0.000 0.267 416 L C 0.167 177.228 176.870 0.318 0.000 0.995 416 L CA -0.287 54.766 54.840 0.355 0.000 0.864 416 L CB 1.415 43.660 42.059 0.309 0.000 1.216 416 L HN 0.383 nan 8.230 nan 0.000 0.430 417 E N 2.917 123.263 120.200 0.242 0.000 2.280 417 E HA 0.329 4.679 4.350 -0.001 0.000 0.264 417 E C -0.533 176.135 176.600 0.114 0.000 1.064 417 E CA -0.732 55.776 56.400 0.179 0.000 0.900 417 E CB 1.532 31.318 29.700 0.143 0.000 1.123 417 E HN 0.337 nan 8.360 nan 0.000 0.418 418 K N -0.141 120.301 120.400 0.069 0.000 2.350 418 K HA 0.274 4.594 4.320 -0.001 0.000 0.279 418 K C 0.824 177.460 176.600 0.061 0.000 1.027 418 K CA 0.738 57.054 56.287 0.049 0.000 0.969 418 K CB 0.429 32.943 32.500 0.024 0.000 0.954 418 K HN 0.788 nan 8.250 nan 0.000 0.474 419 G N 1.663 110.501 108.800 0.062 0.000 2.195 419 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.246 419 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.246 419 G C 0.116 175.051 174.900 0.059 0.000 0.984 419 G CA 0.004 45.135 45.100 0.051 0.000 0.633 419 G HN 0.605 nan 8.290 nan 0.000 0.525 420 Q N 0.610 120.465 119.800 0.092 0.000 2.327 420 Q HA 0.577 4.917 4.340 -0.001 0.000 0.254 420 Q C 0.590 176.656 176.000 0.111 0.000 0.952 420 Q CA -0.378 55.488 55.803 0.106 0.000 0.884 420 Q CB 0.437 29.267 28.738 0.154 0.000 1.224 420 Q HN 0.510 nan 8.270 nan 0.000 0.422 421 R N 2.299 122.831 120.500 0.054 0.000 2.643 421 R HA 0.582 4.922 4.340 -0.001 0.000 0.272 421 R C -0.841 175.488 176.300 0.048 0.000 0.995 421 R CA -0.404 55.678 56.100 -0.030 0.000 1.032 421 R CB 0.997 31.250 30.300 -0.078 0.000 1.126 421 R HN 0.568 nan 8.270 nan 0.000 0.505 422 F N -2.191 117.749 119.950 -0.017 0.000 2.745 422 F HA 0.633 5.160 4.527 -0.001 0.000 0.316 422 F C -0.959 174.847 175.800 0.008 0.000 1.155 422 F CA -1.035 56.940 58.000 -0.042 0.000 0.937 422 F CB 1.329 40.303 39.000 -0.043 0.000 1.361 422 F HN 0.526 nan 8.300 nan 0.000 0.472 423 T N -0.491 114.288 114.554 0.375 0.000 2.901 423 T HA 0.822 5.171 4.350 -0.001 0.000 0.293 423 T C -1.369 173.568 174.700 0.395 0.000 1.084 423 T CA -0.917 61.341 62.100 0.264 0.000 1.008 423 T CB 1.933 70.864 68.868 0.106 0.000 1.170 423 T HN 0.845 nan 8.240 nan 0.000 0.509 424 L N 1.101 122.491 121.223 0.279 0.000 2.362 424 L HA 0.670 5.009 4.340 -0.001 0.000 0.275 424 L C -0.010 176.954 176.870 0.155 0.000 0.998 424 L CA -0.992 53.988 54.840 0.234 0.000 0.820 424 L CB 2.037 44.221 42.059 0.208 0.000 1.270 424 L HN 0.589 nan 8.230 nan 0.000 0.415 425 R N 1.142 121.737 120.500 0.158 0.000 2.621 425 R HA 0.451 4.790 4.340 -0.001 0.000 0.292 425 R C -1.475 174.883 176.300 0.095 0.000 0.969 425 R CA -0.925 55.231 56.100 0.092 0.000 0.887 425 R CB 2.601 32.905 30.300 0.007 0.000 1.180 425 R HN 0.418 nan 8.270 nan 0.000 0.450 426 D N 1.534 121.993 120.400 0.098 0.000 2.453 426 D HA 0.405 5.044 4.640 -0.001 0.000 0.238 426 D C 0.730 177.085 176.300 0.092 0.000 1.088 426 D CA 0.661 54.727 54.000 0.110 0.000 0.854 426 D CB 1.239 42.183 40.800 0.240 0.000 1.076 426 D HN 0.685 nan 8.370 nan 0.000 0.533 427 G N 4.724 113.570 108.800 0.076 0.000 2.536 427 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.280 427 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.280 427 G C 0.322 175.249 174.900 0.046 0.000 1.152 427 G CA 0.140 45.278 45.100 0.064 0.000 0.970 427 G HN 0.627 nan 8.290 nan 0.000 0.549 428 N N 1.435 120.153 118.700 0.031 0.000 2.761 428 N HA 0.464 5.204 4.740 -0.001 0.000 0.317 428 N C -0.086 175.417 175.510 -0.012 0.000 1.546 428 N CA 0.440 53.492 53.050 0.003 0.000 1.015 428 N CB -0.144 38.347 38.487 0.007 0.000 1.343 428 N HN 0.844 nan 8.380 nan 0.000 0.504 429 R N -1.241 119.250 120.500 -0.014 0.000 2.644 429 R HA 0.261 4.600 4.340 -0.001 0.000 0.257 429 R C -1.672 174.621 176.300 -0.012 0.000 1.082 429 R CA -0.691 55.398 56.100 -0.019 0.000 0.927 429 R CB 0.069 30.370 30.300 0.002 0.000 1.258 429 R HN -0.039 nan 8.270 nan 0.000 0.459 430 T N 4.009 118.547 114.554 -0.026 0.000 2.832 430 T HA 0.286 4.635 4.350 -0.001 0.000 0.296 430 T C 1.239 175.959 174.700 0.033 0.000 0.968 430 T CA -0.413 61.685 62.100 -0.003 0.000 1.107 430 T CB 0.567 69.422 68.868 -0.022 0.000 0.916 430 T HN 0.614 nan 8.240 nan 0.000 0.517 431 I N -0.118 120.496 120.570 0.074 0.000 4.288 431 I HA 0.580 4.749 4.170 -0.001 0.000 0.331 431 I C 0.723 176.899 176.117 0.099 0.000 1.322 431 I CA -0.410 60.945 61.300 0.091 0.000 1.149 431 I CB 0.534 38.628 38.000 0.156 0.000 1.112 431 I HN 0.631 nan 8.210 nan 0.000 0.403 432 G N 0.693 109.559 108.800 0.111 0.000 2.646 432 G HA2 0.613 4.572 3.960 -0.001 0.000 0.291 432 G HA3 0.613 4.572 3.960 -0.001 0.000 0.291 432 G C -1.404 173.562 174.900 0.110 0.000 1.445 432 G CA -0.377 44.792 45.100 0.115 0.000 0.814 432 G HN 0.033 nan 8.290 nan 0.000 0.495 433 T N -0.765 113.837 114.554 0.079 0.000 2.893 433 T HA 0.827 5.177 4.350 -0.001 0.000 0.293 433 T C 0.033 174.577 174.700 -0.261 0.000 1.027 433 T CA -0.239 61.826 62.100 -0.059 0.000 0.988 433 T CB 2.078 70.951 68.868 0.008 0.000 1.043 433 T HN 1.272 nan 8.240 nan 0.000 0.461 434 G N 0.635 108.943 108.800 -0.820 0.000 2.694 434 G HA2 0.701 4.661 3.960 -0.001 0.000 0.290 434 G HA3 0.701 4.661 3.960 -0.001 0.000 0.290 434 G C -2.175 172.204 174.900 -0.869 0.000 1.386 434 G CA -0.750 43.681 45.100 -1.115 0.000 0.872 434 G HN 0.715 nan 8.290 nan 0.000 0.475 435 L N 1.019 122.019 121.223 -0.373 0.000 2.441 435 L HA 0.599 4.939 4.340 -0.001 0.000 0.270 435 L C -0.422 176.494 176.870 0.077 0.000 0.973 435 L CA -0.699 54.075 54.840 -0.110 0.000 0.842 435 L CB 1.921 43.942 42.059 -0.064 0.000 1.239 435 L HN 0.378 nan 8.230 nan 0.000 0.406 436 V N 5.266 125.287 119.914 0.178 0.000 2.529 436 V HA 0.162 4.282 4.120 -0.001 0.000 0.292 436 V C 1.087 177.243 176.094 0.102 0.000 1.028 436 V CA 0.695 63.112 62.300 0.194 0.000 1.074 436 V CB 0.747 32.685 31.823 0.190 0.000 0.958 436 V HN 1.012 nan 8.190 nan 0.000 0.481 437 T N 2.584 117.190 114.554 0.087 0.000 2.999 437 T HA 0.167 4.516 4.350 -0.001 0.000 0.247 437 T C 0.258 174.975 174.700 0.028 0.000 1.012 437 T CA 0.325 62.456 62.100 0.053 0.000 1.048 437 T CB 0.199 69.099 68.868 0.055 0.000 1.020 437 T HN 0.751 nan 8.240 nan 0.000 0.478 438 D N 0.719 121.130 120.400 0.019 0.000 2.602 438 D HA 0.312 4.952 4.640 -0.001 0.000 0.236 438 D C -0.784 175.477 176.300 -0.065 0.000 1.209 438 D CA -0.218 53.771 54.000 -0.018 0.000 0.831 438 D CB 2.360 43.158 40.800 -0.004 0.000 1.478 438 D HN 0.122 nan 8.370 nan 0.000 0.438 439 T N -1.654 112.820 114.554 -0.133 0.000 3.444 439 T HA 0.463 4.813 4.350 -0.001 0.000 0.265 439 T C -2.569 172.055 174.700 -0.127 0.000 1.537 439 T CA -1.388 60.562 62.100 -0.250 0.000 1.530 439 T CB 0.286 68.725 68.868 -0.715 0.000 0.958 439 T HN -0.044 nan 8.240 nan 0.000 0.684 440 P HA 0.360 nan 4.420 nan 0.000 0.267 440 P C 0.443 177.749 177.300 0.011 0.000 1.201 440 P CA -0.176 62.919 63.100 -0.010 0.000 0.775 440 P CB 0.341 32.044 31.700 0.003 0.000 0.854 444 E N 0.802 121.018 120.200 0.027 0.000 2.070 444 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 444 E C 1.929 178.547 176.600 0.030 0.000 1.004 444 E CA 1.816 58.232 56.400 0.026 0.000 0.805 444 E CB -0.219 29.493 29.700 0.020 0.000 0.744 444 E HN 0.719 nan 8.360 nan 0.000 0.451 445 E N 1.059 121.275 120.200 0.027 0.000 2.070 445 E HA -0.186 4.163 4.350 -0.001 0.000 0.197 445 E C 1.705 178.325 176.600 0.033 0.000 1.004 445 E CA 1.070 57.486 56.400 0.026 0.000 0.805 445 E CB -0.304 29.412 29.700 0.026 0.000 0.744 445 E HN 0.331 nan 8.360 nan 0.000 0.451 446 D N 0.693 121.119 120.400 0.042 0.000 2.218 446 D HA -0.114 4.526 4.640 -0.001 0.000 0.204 446 D C 1.726 178.079 176.300 0.089 0.000 0.976 446 D CA 0.915 54.950 54.000 0.058 0.000 0.853 446 D CB -0.102 40.736 40.800 0.063 0.000 0.939 446 D HN 0.253 nan 8.370 nan 0.000 0.481 447 K N 0.369 120.815 120.400 0.078 0.000 2.228 447 K HA 0.046 4.365 4.320 -0.001 0.000 0.202 447 K C 1.425 178.081 176.600 0.093 0.000 1.051 447 K CA 0.368 56.711 56.287 0.094 0.000 0.960 447 K CB 0.145 32.681 32.500 0.061 0.000 0.743 447 K HN 0.031 nan 8.250 nan 0.000 0.458 448 N N 1.198 119.931 118.700 0.055 0.000 2.521 448 N HA 0.012 4.752 4.740 -0.001 0.000 0.188 448 N C 0.448 175.962 175.510 0.007 0.000 1.146 448 N CA 0.442 53.512 53.050 0.033 0.000 0.893 448 N CB 0.037 38.532 38.487 0.015 0.000 0.975 448 N HN 0.187 nan 8.380 nan 0.000 0.451 449 I N 1.499 122.067 120.570 -0.004 0.000 2.845 449 I HA -0.118 4.051 4.170 -0.001 0.000 0.296 449 I C 0.994 177.008 176.117 -0.172 0.000 1.216 449 I CA 0.496 61.704 61.300 -0.153 0.000 1.438 449 I CB 0.344 38.163 38.000 -0.302 0.000 1.342 449 I HN -0.166 nan 8.210 nan 0.000 0.577 450 K N 6.577 126.824 120.400 -0.256 0.000 2.281 450 K HA 0.239 4.558 4.320 -0.001 0.000 0.272 450 K C -0.946 175.514 176.600 -0.233 0.000 1.048 450 K CA -0.538 55.666 56.287 -0.139 0.000 0.898 450 K CB 0.711 33.146 32.500 -0.108 0.000 1.128 450 K HN 0.349 nan 8.250 nan 0.000 0.460 451 W N 1.493 122.777 121.300 -0.027 0.000 1.998 451 W HA 0.244 4.903 4.660 -0.001 0.000 0.441 451 W C 0.964 177.468 176.519 -0.026 0.000 1.859 451 W CA -0.457 56.872 57.345 -0.026 0.000 2.071 451 W CB -0.095 29.347 29.460 -0.030 0.000 1.474 451 W HN 0.429 nan 8.180 nan 0.000 0.734 452 S N 0.000 115.863 115.700 0.272 0.000 2.498 452 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 452 S CA 0.000 58.281 58.200 0.135 0.000 1.107 452 S CB 0.000 63.270 63.200 0.116 0.000 0.593 452 S HN 0.000 nan 8.310 nan 0.000 0.517