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 1kzq_1_B DATA FIRST_RESID 3 DATA SEQUENCE PLVANQVVTc PDKKSTAAVI LTPTENHFTL KcPKTALTEP PTLAYSPNRQ DATA SEQUENCE IcPAGTTSSc TSKAVTLSSL IPEAEDSWWT GDSASLDTAG IKLTVPIEKF DATA SEQUENCE PVTTQTFVVG cIKGDDAQSc MVTVTVQARA SSVVNNVARc SYGADSTLGP DATA SEQUENCE VKLSAEGPTT MTLVcGKDGV KVPQDNNQYc SGTTLTGcNE KSFKDILPKL DATA SEQUENCE TENPWQGNAS SDKGATLTIK KEAFPAESKS VIIGcTGGSP EKHHcTVKLE DATA SEQUENCE FAG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.279 177.300 -0.034 0.000 1.155 3 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 3 P CB 0.000 31.682 31.700 -0.029 0.000 0.726 4 L N 1.121 122.319 121.223 -0.042 0.000 2.455 4 L HA 0.429 4.769 4.340 0.000 0.000 0.272 4 L C -0.606 176.201 176.870 -0.105 0.000 1.174 4 L CA 0.003 54.809 54.840 -0.056 0.000 0.869 4 L CB 0.703 42.736 42.059 -0.042 0.000 1.130 4 L HN 0.174 nan 8.230 nan 0.000 0.474 5 V N 3.783 123.602 119.914 -0.157 0.000 2.888 5 V HA 0.453 4.573 4.120 0.000 0.000 0.309 5 V C 0.089 176.070 176.094 -0.188 0.000 1.114 5 V CA -0.957 61.193 62.300 -0.251 0.000 0.940 5 V CB 1.772 33.244 31.823 -0.584 0.000 1.021 5 V HN 0.906 nan 8.190 nan 0.000 0.426 6 A N 2.740 125.482 122.820 -0.130 0.000 2.462 6 A HA 0.496 4.816 4.320 0.000 0.000 0.243 6 A C 0.101 177.662 177.584 -0.039 0.000 1.076 6 A CA 0.135 52.135 52.037 -0.063 0.000 0.773 6 A CB -0.023 18.954 19.000 -0.038 0.000 1.010 6 A HN 0.843 nan 8.150 nan 0.000 0.493 7 N N 1.044 119.754 118.700 0.016 0.000 2.438 7 N HA 0.248 4.988 4.740 0.000 0.000 0.282 7 N C -0.894 174.669 175.510 0.088 0.000 1.037 7 N CA -0.086 53.010 53.050 0.077 0.000 0.942 7 N CB 0.913 39.443 38.487 0.072 0.000 1.136 7 N HN 0.597 nan 8.380 nan 0.000 0.481 8 Q N 1.930 121.818 119.800 0.147 0.000 2.430 8 Q HA 0.378 4.718 4.340 0.000 0.000 0.245 8 Q C -0.864 175.267 176.000 0.218 0.000 1.021 8 Q CA -0.639 55.270 55.803 0.176 0.000 0.867 8 Q CB 1.266 30.130 28.738 0.210 0.000 1.210 8 Q HN 0.310 nan 8.270 nan 0.000 0.487 9 V N 3.330 123.322 119.914 0.130 0.000 2.398 9 V HA 0.358 4.478 4.120 0.000 0.000 0.286 9 V C -0.125 176.033 176.094 0.107 0.000 1.026 9 V CA -0.762 61.583 62.300 0.076 0.000 0.868 9 V CB 1.738 33.578 31.823 0.029 0.000 0.982 9 V HN 0.414 nan 8.190 nan 0.000 0.443 10 V N 3.896 123.886 119.914 0.126 0.000 2.384 10 V HA 0.380 4.500 4.120 0.000 0.000 0.287 10 V C 0.306 176.442 176.094 0.070 0.000 1.020 10 V CA -0.245 62.138 62.300 0.139 0.000 0.850 10 V CB 1.946 33.918 31.823 0.249 0.000 0.987 10 V HN 0.938 nan 8.190 nan 0.000 0.436 11 T N 4.311 118.896 114.554 0.052 0.000 2.853 11 T HA 0.198 4.548 4.350 0.000 0.000 0.317 11 T C 0.064 174.787 174.700 0.039 0.000 1.059 11 T CA -0.197 61.922 62.100 0.032 0.000 0.954 11 T CB 0.226 69.107 68.868 0.021 0.000 0.994 11 T HN 0.697 nan 8.240 nan 0.000 0.479 12 c N 7.508 126.134 118.600 0.042 0.000 2.648 12 c HA 0.285 4.855 4.570 0.000 0.000 0.415 12 c C -1.083 173.025 174.090 0.031 0.000 1.366 12 c CA -1.007 55.348 56.329 0.043 0.000 1.756 12 c CB -0.330 42.209 42.510 0.049 0.000 2.549 12 c HN 0.643 nan 8.230 nan 0.000 0.597 13 P HA 0.161 nan 4.420 nan 0.000 0.281 13 P C -0.843 176.470 177.300 0.021 0.000 1.281 13 P CA -0.165 62.948 63.100 0.022 0.000 0.811 13 P CB 0.718 32.431 31.700 0.021 0.000 1.154 14 D N 0.260 120.671 120.400 0.017 0.000 2.713 14 D HA 0.159 4.799 4.640 0.000 0.000 0.229 14 D C -0.208 176.102 176.300 0.016 0.000 1.136 14 D CA -0.022 53.988 54.000 0.016 0.000 1.010 14 D CB -0.891 39.917 40.800 0.014 0.000 1.084 14 D HN 0.342 nan 8.370 nan 0.000 0.495 15 K N -0.422 119.989 120.400 0.018 0.000 2.660 15 K HA 0.232 4.552 4.320 0.000 0.000 0.285 15 K C -0.859 175.753 176.600 0.019 0.000 0.997 15 K CA -1.159 55.138 56.287 0.017 0.000 0.861 15 K CB 0.789 33.298 32.500 0.015 0.000 1.469 15 K HN -0.148 nan 8.250 nan 0.000 0.395 16 K N 1.679 122.090 120.400 0.018 0.000 2.472 16 K HA 0.097 4.417 4.320 0.000 0.000 0.280 16 K C -0.955 175.657 176.600 0.020 0.000 1.028 16 K CA 0.827 57.126 56.287 0.019 0.000 1.045 16 K CB 0.209 32.718 32.500 0.016 0.000 0.902 16 K HN 0.763 nan 8.250 nan 0.000 0.478 17 S N 1.339 117.053 115.700 0.023 0.000 2.615 17 S HA 0.492 4.963 4.470 0.000 0.000 0.268 17 S C -0.978 173.638 174.600 0.026 0.000 1.146 17 S CA -1.004 57.210 58.200 0.023 0.000 0.818 17 S CB 1.631 64.846 63.200 0.026 0.000 1.111 17 S HN 0.699 nan 8.310 nan 0.000 0.465 18 T N -2.053 112.515 114.554 0.023 0.000 2.883 18 T HA 0.951 5.301 4.350 0.000 0.000 0.301 18 T C -0.553 174.158 174.700 0.018 0.000 1.158 18 T CA -0.430 61.682 62.100 0.020 0.000 1.007 18 T CB 1.267 70.142 68.868 0.010 0.000 1.186 18 T HN 2.099 nan 8.240 nan 0.000 0.499 19 A N 0.406 123.234 122.820 0.013 0.000 2.599 19 A HA 1.001 5.321 4.320 0.000 0.000 0.290 19 A C -1.171 176.397 177.584 -0.025 0.000 1.101 19 A CA -0.668 51.374 52.037 0.008 0.000 0.674 19 A CB 1.121 20.143 19.000 0.037 0.000 1.277 19 A HN 1.917 nan 8.150 nan 0.000 0.419 20 A N -0.178 122.619 122.820 -0.039 0.000 2.435 20 A HA 0.818 5.138 4.320 0.000 0.000 0.304 20 A C -1.267 176.256 177.584 -0.101 0.000 1.064 20 A CA -0.564 51.421 52.037 -0.088 0.000 0.727 20 A CB 1.628 20.587 19.000 -0.068 0.000 1.284 20 A HN 1.658 nan 8.150 nan 0.000 0.415 21 V N 2.001 121.803 119.914 -0.186 0.000 2.841 21 V HA 0.555 4.675 4.120 0.000 0.000 0.310 21 V C -0.997 174.988 176.094 -0.182 0.000 1.090 21 V CA -0.363 61.827 62.300 -0.183 0.000 0.930 21 V CB 2.015 33.630 31.823 -0.347 0.000 1.014 21 V HN 0.855 nan 8.190 nan 0.000 0.425 22 I N 4.803 125.318 120.570 -0.092 0.000 2.439 22 I HA 0.524 4.694 4.170 0.000 0.000 0.285 22 I C -1.047 175.073 176.117 0.005 0.000 1.021 22 I CA -0.419 60.848 61.300 -0.055 0.000 1.091 22 I CB 1.025 39.007 38.000 -0.030 0.000 1.242 22 I HN 0.516 nan 8.210 nan 0.000 0.439 23 L N 7.290 128.544 121.223 0.053 0.000 2.326 23 L HA 0.547 4.887 4.340 0.000 0.000 0.278 23 L C 0.290 177.329 176.870 0.282 0.000 1.092 23 L CA -0.204 54.743 54.840 0.179 0.000 0.810 23 L CB 1.451 43.640 42.059 0.215 0.000 1.153 23 L HN 0.646 nan 8.230 nan 0.000 0.439 24 T N -0.924 113.714 114.554 0.140 0.000 2.865 24 T HA 0.419 4.769 4.350 0.000 0.000 0.294 24 T C -2.395 171.966 174.700 -0.565 0.000 1.119 24 T CA -1.875 60.093 62.100 -0.219 0.000 1.007 24 T CB 2.101 70.865 68.868 -0.174 0.000 1.225 24 T HN 0.157 nan 8.240 nan 0.000 0.515 25 P HA -0.050 nan 4.420 nan 0.000 0.219 25 P C 1.444 178.564 177.300 -0.300 0.000 1.146 25 P CA 1.388 64.022 63.100 -0.776 0.000 0.808 25 P CB -0.126 31.183 31.700 -0.652 0.000 0.779 26 T N -5.314 109.099 114.554 -0.235 0.000 3.060 26 T HA 0.146 4.496 4.350 0.000 0.000 0.249 26 T C 0.598 175.230 174.700 -0.113 0.000 1.079 26 T CA 0.101 62.114 62.100 -0.145 0.000 1.013 26 T CB -0.131 68.663 68.868 -0.124 0.000 0.975 26 T HN 0.029 nan 8.240 nan 0.000 0.518 27 E N 1.957 122.105 120.200 -0.086 0.000 3.074 27 E HA 0.167 4.518 4.350 0.000 0.000 0.287 27 E C -0.339 176.295 176.600 0.058 0.000 1.194 27 E CA -0.317 56.058 56.400 -0.042 0.000 0.836 27 E CB 0.306 29.990 29.700 -0.027 0.000 1.468 27 E HN 0.395 nan 8.360 nan 0.000 0.383 28 N N 1.152 119.916 118.700 0.106 0.000 2.279 28 N HA 0.036 4.776 4.740 0.000 0.000 0.226 28 N C -0.636 175.129 175.510 0.426 0.000 1.126 28 N CA -0.154 53.082 53.050 0.309 0.000 0.846 28 N CB 0.109 38.813 38.487 0.361 0.000 1.050 28 N HN 0.201 nan 8.380 nan 0.000 0.502 29 H N 0.416 119.534 119.070 0.080 0.000 2.547 29 H HA 0.504 5.060 4.556 0.000 0.000 0.342 29 H C -1.546 173.883 175.328 0.168 0.000 1.048 29 H CA -1.089 55.004 56.048 0.075 0.000 1.204 29 H CB 1.024 30.807 29.762 0.035 0.000 1.493 29 H HN 0.137 nan 8.280 nan 0.000 0.511 30 F N 1.945 121.954 119.950 0.099 0.000 2.529 30 F HA 0.580 5.108 4.527 0.001 0.000 0.320 30 F C -0.878 174.978 175.800 0.093 0.000 1.118 30 F CA -0.512 57.541 58.000 0.088 0.000 0.915 30 F CB 1.815 40.865 39.000 0.083 0.000 1.161 30 F HN 0.354 nan 8.300 nan 0.000 0.445 31 T N 7.427 121.630 114.554 -0.584 0.000 2.841 31 T HA 0.525 4.876 4.350 0.000 0.000 0.285 31 T C -1.504 172.719 174.700 -0.796 0.000 0.991 31 T CA -0.418 61.333 62.100 -0.582 0.000 0.966 31 T CB 1.352 70.098 68.868 -0.203 0.000 0.962 31 T HN 0.629 nan 8.240 nan 0.000 0.438 32 L N 3.968 124.779 121.223 -0.687 0.000 2.287 32 L HA 0.610 4.951 4.340 0.000 0.000 0.287 32 L C -0.640 176.152 176.870 -0.131 0.000 1.022 32 L CA -0.189 54.452 54.840 -0.331 0.000 0.814 32 L CB 0.607 42.580 42.059 -0.143 0.000 1.217 32 L HN 0.453 nan 8.230 nan 0.000 0.420 33 K N 4.632 124.996 120.400 -0.060 0.000 2.207 33 K HA 0.669 4.989 4.320 0.000 0.000 0.255 33 K C -1.205 175.394 176.600 -0.002 0.000 0.941 33 K CA -0.690 55.578 56.287 -0.032 0.000 0.825 33 K CB 1.726 34.211 32.500 -0.025 0.000 1.119 33 K HN 0.584 nan 8.250 nan 0.000 0.430 34 c N 2.291 120.889 118.600 -0.003 0.000 2.595 34 c HA 0.539 5.109 4.570 0.000 0.000 0.338 34 c C -2.254 171.839 174.090 0.006 0.000 1.219 34 c CA -1.825 54.509 56.329 0.008 0.000 1.811 34 c CB 1.302 43.816 42.510 0.008 0.000 2.313 34 c HN 0.616 nan 8.230 nan 0.000 0.499 35 P HA 0.160 nan 4.420 nan 0.000 0.272 35 P C -0.773 176.531 177.300 0.005 0.000 1.240 35 P CA -0.111 62.994 63.100 0.009 0.000 0.791 35 P CB 0.357 32.064 31.700 0.012 0.000 0.978 36 K N 0.568 120.970 120.400 0.004 0.000 2.355 36 K HA 0.157 4.477 4.320 0.000 0.000 0.270 36 K C 0.680 177.283 176.600 0.006 0.000 1.003 36 K CA 0.887 57.175 56.287 0.003 0.000 0.957 36 K CB -0.423 32.079 32.500 0.003 0.000 0.939 36 K HN 0.791 nan 8.250 nan 0.000 0.482 37 T N -2.655 111.903 114.554 0.006 0.000 5.221 37 T HA -0.246 4.104 4.350 0.000 0.000 0.299 37 T C -0.077 174.631 174.700 0.012 0.000 1.489 37 T CA 0.755 62.860 62.100 0.010 0.000 2.593 37 T CB -2.009 66.865 68.868 0.009 0.000 1.859 37 T HN 0.761 nan 8.240 nan 0.000 0.982 38 A N 0.499 123.326 122.820 0.012 0.000 2.288 38 A HA 0.954 5.275 4.320 0.000 0.000 0.328 38 A C 0.185 177.779 177.584 0.017 0.000 1.123 38 A CA -0.728 51.318 52.037 0.016 0.000 0.861 38 A CB 1.177 20.186 19.000 0.016 0.000 1.272 38 A HN 1.530 nan 8.150 nan 0.000 0.490 39 L N -1.479 119.758 121.223 0.024 0.000 2.283 39 L HA 0.900 5.240 4.340 0.000 0.000 0.259 39 L C 0.148 177.035 176.870 0.028 0.000 1.027 39 L CA -0.709 54.149 54.840 0.030 0.000 0.828 39 L CB 1.821 43.910 42.059 0.050 0.000 1.380 39 L HN 0.749 nan 8.230 nan 0.000 0.425 40 T N -1.579 112.990 114.554 0.025 0.000 2.868 40 T HA 0.484 4.834 4.350 0.000 0.000 0.292 40 T C -0.214 174.508 174.700 0.037 0.000 1.028 40 T CA -0.361 61.754 62.100 0.025 0.000 1.059 40 T CB 1.342 70.207 68.868 -0.005 0.000 0.991 40 T HN 0.790 nan 8.240 nan 0.000 0.531 41 E N 1.708 121.935 120.200 0.045 0.000 2.216 41 E HA 0.490 4.840 4.350 0.000 0.000 0.260 41 E C -2.949 173.683 176.600 0.054 0.000 0.880 41 E CA -2.595 53.832 56.400 0.046 0.000 0.765 41 E CB 1.506 31.236 29.700 0.050 0.000 1.174 41 E HN 0.377 nan 8.360 nan 0.000 0.417 42 P HA 0.143 nan 4.420 nan 0.000 0.272 42 P C -2.202 175.108 177.300 0.018 0.000 1.230 42 P CA -1.213 61.896 63.100 0.015 0.000 0.788 42 P CB 0.530 32.227 31.700 -0.006 0.000 0.949 43 P HA -0.159 nan 4.420 nan 0.000 0.218 43 P C 1.254 178.634 177.300 0.132 0.000 1.149 43 P CA 1.801 64.945 63.100 0.073 0.000 0.817 43 P CB -0.589 31.137 31.700 0.043 0.000 0.785 44 T N -2.992 111.597 114.554 0.058 0.000 3.051 44 T HA -0.095 4.255 4.350 0.000 0.000 0.269 44 T C 1.623 176.326 174.700 0.007 0.000 1.127 44 T CA 0.392 62.532 62.100 0.066 0.000 1.107 44 T CB -1.073 67.780 68.868 -0.025 0.000 0.898 44 T HN -0.054 nan 8.240 nan 0.000 0.517 45 L N 1.509 122.687 121.223 -0.076 0.000 2.127 45 L HA 0.225 4.566 4.340 0.000 0.000 0.211 45 L C 2.543 179.247 176.870 -0.278 0.000 1.089 45 L CA 1.644 56.329 54.840 -0.258 0.000 0.757 45 L CB -0.899 41.031 42.059 -0.214 0.000 0.899 45 L HN 0.358 nan 8.230 nan 0.000 0.434 46 A N -2.384 120.326 122.820 -0.183 0.000 2.238 46 A HA 0.070 4.390 4.320 0.000 0.000 0.208 46 A C -0.277 176.965 177.584 -0.571 0.000 1.177 46 A CA 0.082 51.888 52.037 -0.385 0.000 0.804 46 A CB -0.644 18.059 19.000 -0.494 0.000 0.823 46 A HN 0.443 nan 8.150 nan 0.000 0.482 47 Y N -0.279 119.945 120.300 -0.127 0.000 2.338 47 Y HA 0.466 5.016 4.550 0.001 0.000 0.328 47 Y C 0.669 176.508 175.900 -0.102 0.000 0.965 47 Y CA -0.744 57.299 58.100 -0.094 0.000 1.208 47 Y CB 1.315 39.730 38.460 -0.075 0.000 1.132 47 Y HN 0.060 nan 8.280 nan 0.000 0.469 48 S N 4.410 120.131 115.700 0.034 0.000 2.585 48 S HA 0.265 4.735 4.470 0.000 0.000 0.273 48 S C -1.440 173.183 174.600 0.039 0.000 1.339 48 S CA -0.997 57.213 58.200 0.017 0.000 1.028 48 S CB 0.562 63.775 63.200 0.022 0.000 0.906 48 S HN 0.637 nan 8.310 nan 0.000 0.528 49 P HA 0.300 nan 4.420 nan 0.000 0.272 49 P C -0.827 176.461 177.300 -0.020 0.000 1.408 49 P CA -0.149 62.953 63.100 0.004 0.000 0.996 49 P CB 0.038 31.743 31.700 0.008 0.000 1.481 50 N N 1.253 119.935 118.700 -0.031 0.000 2.818 50 N HA 0.179 4.920 4.740 0.000 0.000 0.301 50 N C -0.076 175.382 175.510 -0.086 0.000 1.821 50 N CA -0.273 52.746 53.050 -0.053 0.000 0.930 50 N CB 0.868 39.330 38.487 -0.043 0.000 1.263 50 N HN 0.149 nan 8.380 nan 0.000 0.487 51 R N 0.542 120.950 120.500 -0.153 0.000 2.539 51 R HA 0.276 4.617 4.340 0.000 0.000 0.275 51 R C 0.275 176.426 176.300 -0.248 0.000 1.077 51 R CA 0.124 56.058 56.100 -0.276 0.000 1.097 51 R CB 1.090 31.030 30.300 -0.600 0.000 1.018 51 R HN 0.265 nan 8.270 nan 0.000 0.483 52 Q N 1.649 121.311 119.800 -0.229 0.000 2.458 52 Q HA 0.607 4.948 4.340 0.000 0.000 0.282 52 Q C -0.515 175.388 176.000 -0.162 0.000 1.106 52 Q CA -0.877 54.832 55.803 -0.157 0.000 0.814 52 Q CB 2.608 31.294 28.738 -0.087 0.000 1.425 52 Q HN 0.557 nan 8.270 nan 0.000 0.437 53 I N -3.357 117.160 120.570 -0.089 0.000 3.145 53 I HA 0.664 4.834 4.170 0.000 0.000 0.313 53 I C -0.934 175.219 176.117 0.060 0.000 1.122 53 I CA -1.126 60.171 61.300 -0.004 0.000 0.987 53 I CB 1.864 39.813 38.000 -0.084 0.000 1.236 53 I HN 0.527 nan 8.210 nan 0.000 0.453 54 c N 2.970 121.659 118.600 0.148 0.000 2.405 54 c HA 0.563 5.134 4.570 0.000 0.000 0.365 54 c C -2.038 172.145 174.090 0.155 0.000 1.233 54 c CA -0.764 55.639 56.329 0.123 0.000 2.230 54 c CB 0.840 43.418 42.510 0.114 0.000 2.443 54 c HN 0.585 nan 8.230 nan 0.000 0.556 55 P HA 0.227 nan 4.420 nan 0.000 0.274 55 P C -0.650 176.714 177.300 0.107 0.000 1.246 55 P CA 0.048 63.214 63.100 0.109 0.000 0.795 55 P CB 0.496 32.236 31.700 0.067 0.000 1.006 56 A N 0.750 123.633 122.820 0.104 0.000 2.520 56 A HA 0.400 4.721 4.320 0.000 0.000 0.235 56 A C 1.485 179.098 177.584 0.049 0.000 1.065 56 A CA 0.920 53.000 52.037 0.072 0.000 0.764 56 A CB -1.518 17.521 19.000 0.064 0.000 1.002 56 A HN 0.888 nan 8.150 nan 0.000 0.502 57 G N 1.078 109.898 108.800 0.034 0.000 2.217 57 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 57 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 57 G C 0.521 175.437 174.900 0.027 0.000 0.990 57 G CA 0.465 45.581 45.100 0.026 0.000 0.627 57 G HN 1.229 nan 8.290 nan 0.000 0.522 58 T N 1.866 116.442 114.554 0.037 0.000 2.888 58 T HA 0.434 4.784 4.350 0.000 0.000 0.301 58 T C 1.764 176.481 174.700 0.030 0.000 1.001 58 T CA 1.110 63.233 62.100 0.037 0.000 1.147 58 T CB 1.312 70.212 68.868 0.052 0.000 0.931 58 T HN 0.720 nan 8.240 nan 0.000 0.541 59 T N 0.216 114.785 114.554 0.026 0.000 3.401 59 T HA 0.010 4.360 4.350 0.000 0.000 0.225 59 T C 2.197 176.912 174.700 0.025 0.000 0.961 59 T CA 0.526 62.639 62.100 0.021 0.000 1.429 59 T CB -0.576 68.302 68.868 0.017 0.000 1.213 59 T HN 0.528 nan 8.240 nan 0.000 0.440 60 S N 1.163 116.878 115.700 0.024 0.000 2.475 60 S HA 0.370 4.841 4.470 0.000 0.000 0.224 60 S C 0.891 175.509 174.600 0.030 0.000 1.042 60 S CA 0.157 58.372 58.200 0.026 0.000 0.935 60 S CB -0.317 62.896 63.200 0.021 0.000 0.801 60 S HN 1.029 nan 8.310 nan 0.000 0.509 61 S N -0.135 115.582 115.700 0.029 0.000 2.587 61 S HA 0.480 4.950 4.470 0.000 0.000 0.269 61 S C -0.632 173.986 174.600 0.029 0.000 1.154 61 S CA -0.469 57.749 58.200 0.031 0.000 0.824 61 S CB 0.939 64.154 63.200 0.025 0.000 1.118 61 S HN 0.967 nan 8.310 nan 0.000 0.462 62 c N 0.156 118.774 118.600 0.030 0.000 2.814 62 c HA 0.592 5.162 4.570 0.000 0.000 0.242 62 c C 0.473 174.574 174.090 0.018 0.000 1.704 62 c CA -0.494 55.852 56.329 0.027 0.000 1.608 62 c CB -1.758 40.774 42.510 0.037 0.000 2.939 62 c HN 0.821 nan 8.230 nan 0.000 0.512 63 T N 1.974 116.536 114.554 0.014 0.000 2.908 63 T HA 0.273 4.623 4.350 0.000 0.000 0.301 63 T C 1.136 175.839 174.700 0.004 0.000 1.019 63 T CA 1.439 63.543 62.100 0.007 0.000 1.152 63 T CB 0.398 69.269 68.868 0.006 0.000 0.966 63 T HN 1.020 nan 8.240 nan 0.000 0.540 64 S N 1.721 117.421 115.700 -0.000 0.000 3.084 64 S HA -0.182 4.288 4.470 0.000 0.000 0.277 64 S C 0.882 175.482 174.600 -0.000 0.000 1.295 64 S CA 1.343 59.541 58.200 -0.003 0.000 1.170 64 S CB -1.048 62.150 63.200 -0.002 0.000 1.412 64 S HN 0.873 nan 8.310 nan 0.000 0.669 65 K N -0.078 120.324 120.400 0.004 0.000 2.533 65 K HA 0.464 4.784 4.320 0.000 0.000 0.202 65 K C 0.394 177.000 176.600 0.010 0.000 1.096 65 K CA 0.380 56.672 56.287 0.008 0.000 1.056 65 K CB 1.178 33.686 32.500 0.014 0.000 0.890 65 K HN 0.420 nan 8.250 nan 0.000 0.552 66 A N 1.492 124.315 122.820 0.005 0.000 2.466 66 A HA 0.373 4.694 4.320 0.000 0.000 0.238 66 A C 0.465 178.045 177.584 -0.007 0.000 1.074 66 A CA -0.221 51.817 52.037 0.002 0.000 0.774 66 A CB 0.203 19.197 19.000 -0.010 0.000 1.015 66 A HN 0.097 nan 8.150 nan 0.000 0.498 67 V N -0.975 118.934 119.914 -0.010 0.000 3.156 67 V HA 0.920 5.041 4.120 0.000 0.000 0.311 67 V C 0.092 176.159 176.094 -0.045 0.000 1.208 67 V CA -0.147 62.141 62.300 -0.020 0.000 1.063 67 V CB 1.339 33.160 31.823 -0.003 0.000 1.098 67 V HN 1.308 nan 8.190 nan 0.000 0.452 68 T N -1.007 113.517 114.554 -0.050 0.000 2.929 68 T HA 0.536 4.886 4.350 0.000 0.000 0.284 68 T C 0.639 175.291 174.700 -0.079 0.000 1.014 68 T CA -0.143 61.918 62.100 -0.066 0.000 1.051 68 T CB 1.596 70.426 68.868 -0.063 0.000 1.028 68 T HN 0.914 nan 8.240 nan 0.000 0.485 69 L N 2.278 123.455 121.223 -0.076 0.000 2.141 69 L HA 0.001 4.341 4.340 0.000 0.000 0.209 69 L C 2.642 179.438 176.870 -0.124 0.000 1.094 69 L CA 2.311 57.080 54.840 -0.118 0.000 0.763 69 L CB -1.019 41.018 42.059 -0.036 0.000 0.908 69 L HN 0.951 nan 8.230 nan 0.000 0.437 70 S N -1.653 113.964 115.700 -0.138 0.000 2.442 70 S HA -0.162 4.308 4.470 0.000 0.000 0.236 70 S C 2.000 176.550 174.600 -0.083 0.000 1.007 70 S CA 0.980 59.089 58.200 -0.151 0.000 0.965 70 S CB -1.068 62.034 63.200 -0.162 0.000 0.773 70 S HN 0.661 nan 8.310 nan 0.000 0.504 71 S N 1.207 116.871 115.700 -0.059 0.000 2.515 71 S HA 0.187 4.658 4.470 0.000 0.000 0.231 71 S C 1.551 176.147 174.600 -0.007 0.000 0.987 71 S CA 0.496 58.679 58.200 -0.028 0.000 0.936 71 S CB -0.529 62.659 63.200 -0.021 0.000 0.766 71 S HN 0.590 nan 8.310 nan 0.000 0.528 72 L N -0.419 120.798 121.223 -0.009 0.000 2.526 72 L HA 0.515 4.856 4.340 0.000 0.000 0.210 72 L C 0.348 177.239 176.870 0.035 0.000 1.048 72 L CA 0.266 55.124 54.840 0.030 0.000 0.852 72 L CB 0.056 42.150 42.059 0.059 0.000 1.128 72 L HN 0.208 nan 8.230 nan 0.000 0.482 73 I N 0.964 121.536 120.570 0.003 0.000 2.390 73 I HA 0.198 4.368 4.170 0.000 0.000 0.283 73 I C -1.671 174.424 176.117 -0.036 0.000 1.016 73 I CA -1.788 59.525 61.300 0.022 0.000 1.151 73 I CB 1.692 39.734 38.000 0.071 0.000 1.293 73 I HN -0.190 nan 8.210 nan 0.000 0.458 74 P HA -0.249 nan 4.420 nan 0.000 0.219 74 P C 0.900 178.160 177.300 -0.067 0.000 1.161 74 P CA 1.587 64.677 63.100 -0.017 0.000 0.909 74 P CB 0.198 31.915 31.700 0.029 0.000 0.793 75 E N -1.099 119.083 120.200 -0.030 0.000 2.502 75 E HA 0.172 4.522 4.350 0.000 0.000 0.194 75 E C 0.740 177.060 176.600 -0.467 0.000 1.062 75 E CA -0.025 56.339 56.400 -0.061 0.000 0.867 75 E CB -0.393 29.411 29.700 0.173 0.000 0.888 75 E HN 0.181 nan 8.360 nan 0.000 0.510 76 A N 1.814 124.125 122.820 -0.848 0.000 2.565 76 A HA 0.033 4.353 4.320 0.000 0.000 0.237 76 A C 0.236 177.132 177.584 -1.148 0.000 1.053 76 A CA 0.532 51.521 52.037 -1.747 0.000 0.755 76 A CB 0.227 18.658 19.000 -0.948 0.000 0.980 76 A HN 0.057 nan 8.150 nan 0.000 0.506 77 E N 0.672 120.007 120.200 -1.441 0.000 2.416 77 E HA 0.190 4.541 4.350 0.000 0.000 0.273 77 E C -0.219 176.215 176.600 -0.277 0.000 0.935 77 E CA -0.541 55.500 56.400 -0.599 0.000 0.784 77 E CB 1.673 31.152 29.700 -0.369 0.000 1.301 77 E HN 0.738 nan 8.360 nan 0.000 0.454 78 D N 0.481 120.860 120.400 -0.034 0.000 2.221 78 D HA -0.171 4.470 4.640 0.000 0.000 0.204 78 D C 1.653 178.097 176.300 0.240 0.000 0.982 78 D CA 1.848 55.944 54.000 0.159 0.000 0.857 78 D CB 0.186 41.034 40.800 0.079 0.000 0.934 78 D HN 0.350 nan 8.370 nan 0.000 0.475 79 S N -0.985 114.818 115.700 0.171 0.000 2.500 79 S HA -0.145 4.326 4.470 0.000 0.000 0.239 79 S C 1.490 176.278 174.600 0.314 0.000 0.989 79 S CA 0.261 58.591 58.200 0.217 0.000 0.951 79 S CB -0.731 62.582 63.200 0.188 0.000 0.759 79 S HN 0.382 nan 8.310 nan 0.000 0.523 80 W N 1.012 122.297 121.300 -0.024 0.000 2.595 80 W HA 0.334 4.994 4.660 0.001 0.000 0.257 80 W C 0.171 176.542 176.519 -0.247 0.000 1.267 80 W CA -1.368 55.859 57.345 -0.196 0.000 1.300 80 W CB -0.896 28.356 29.460 -0.347 0.000 1.120 80 W HN 0.304 nan 8.180 nan 0.000 0.618 81 W N 0.396 121.800 121.300 0.172 0.000 2.578 81 W HA 0.479 5.139 4.660 -0.000 0.000 0.346 81 W C 0.339 176.876 176.519 0.029 0.000 1.075 81 W CA -0.617 56.776 57.345 0.078 0.000 1.233 81 W CB 1.001 30.492 29.460 0.052 0.000 1.358 81 W HN -0.464 nan 8.180 nan 0.000 0.574 82 T N -0.277 114.441 114.554 0.272 0.000 2.909 82 T HA 0.869 5.220 4.350 0.000 0.000 0.299 82 T C -0.246 174.503 174.700 0.082 0.000 1.073 82 T CA -0.271 61.904 62.100 0.126 0.000 0.999 82 T CB 1.609 70.512 68.868 0.059 0.000 1.098 82 T HN 1.503 nan 8.240 nan 0.000 0.477 83 G N 2.008 110.820 108.800 0.020 0.000 2.539 83 G HA2 0.388 4.348 3.960 0.000 0.000 0.686 83 G HA3 0.388 4.348 3.960 0.000 0.000 0.686 83 G C -1.381 173.460 174.900 -0.098 0.000 1.258 83 G CA -0.148 44.933 45.100 -0.031 0.000 0.846 83 G HN 1.391 nan 8.290 nan 0.000 0.647 84 D N -1.913 118.404 120.400 -0.139 0.000 2.592 84 D HA 0.663 5.303 4.640 0.000 0.000 0.263 84 D C 1.327 177.461 176.300 -0.277 0.000 1.132 84 D CA 0.208 54.057 54.000 -0.253 0.000 0.996 84 D CB 0.931 41.615 40.800 -0.194 0.000 1.442 84 D HN 0.999 nan 8.370 nan 0.000 0.486 85 S N -1.200 114.241 115.700 -0.432 0.000 2.555 85 S HA 0.037 4.507 4.470 0.000 0.000 0.230 85 S C 1.616 176.146 174.600 -0.117 0.000 0.978 85 S CA 0.432 58.461 58.200 -0.286 0.000 0.934 85 S CB -0.519 62.488 63.200 -0.322 0.000 0.766 85 S HN 0.631 nan 8.310 nan 0.000 0.533 86 A N 0.592 123.353 122.820 -0.098 0.000 2.195 86 A HA 0.480 4.800 4.320 0.000 0.000 0.210 86 A C 1.412 178.973 177.584 -0.039 0.000 1.165 86 A CA 0.224 52.234 52.037 -0.044 0.000 0.806 86 A CB 0.148 19.132 19.000 -0.027 0.000 0.847 86 A HN 0.442 nan 8.150 nan 0.000 0.482 87 S N -0.179 115.489 115.700 -0.053 0.000 2.740 87 S HA 0.297 4.768 4.470 0.000 0.000 0.244 87 S C 0.696 175.270 174.600 -0.042 0.000 1.101 87 S CA -0.358 57.819 58.200 -0.039 0.000 1.123 87 S CB -0.008 63.171 63.200 -0.035 0.000 1.012 87 S HN 0.407 nan 8.310 nan 0.000 0.491 88 L N 1.559 122.755 121.223 -0.045 0.000 2.275 88 L HA -0.079 4.261 4.340 0.000 0.000 0.215 88 L C 2.237 179.090 176.870 -0.028 0.000 1.119 88 L CA 1.072 55.887 54.840 -0.042 0.000 0.790 88 L CB -0.278 41.757 42.059 -0.039 0.000 0.919 88 L HN 0.429 nan 8.230 nan 0.000 0.443 89 D N -1.582 118.806 120.400 -0.021 0.000 2.349 89 D HA -0.086 4.554 4.640 0.000 0.000 0.215 89 D C 1.511 177.803 176.300 -0.014 0.000 1.016 89 D CA 1.328 55.320 54.000 -0.013 0.000 0.870 89 D CB 0.074 40.870 40.800 -0.007 0.000 0.917 89 D HN 0.375 nan 8.370 nan 0.000 0.524 90 T N -2.520 112.023 114.554 -0.018 0.000 3.311 90 T HA 0.430 4.780 4.350 0.000 0.000 0.239 90 T C 2.134 176.822 174.700 -0.020 0.000 0.976 90 T CA 0.717 62.808 62.100 -0.016 0.000 1.283 90 T CB -0.403 68.457 68.868 -0.013 0.000 1.113 90 T HN 0.052 nan 8.240 nan 0.000 0.392 91 A N 1.746 124.551 122.820 -0.024 0.000 1.930 91 A HA 0.569 4.889 4.320 0.000 0.000 0.215 91 A C 1.801 179.363 177.584 -0.038 0.000 1.176 91 A CA 1.268 53.289 52.037 -0.026 0.000 0.632 91 A CB -1.480 17.505 19.000 -0.025 0.000 0.819 91 A HN 1.633 nan 8.150 nan 0.000 0.445 92 G N -1.126 107.648 108.800 -0.044 0.000 2.697 92 G HA2 -0.121 3.839 3.960 0.000 0.000 0.240 92 G HA3 -0.121 3.839 3.960 0.000 0.000 0.240 92 G C -0.339 174.529 174.900 -0.053 0.000 1.346 92 G CA -0.037 45.029 45.100 -0.056 0.000 0.887 92 G HN 0.543 nan 8.290 nan 0.000 0.569 93 I N 1.042 121.578 120.570 -0.057 0.000 2.354 93 I HA 0.434 4.605 4.170 0.000 0.000 0.292 93 I C 0.506 176.623 176.117 0.000 0.000 0.989 93 I CA -0.379 60.925 61.300 0.006 0.000 1.188 93 I CB 1.313 39.335 38.000 0.036 0.000 1.342 93 I HN 0.474 nan 8.210 nan 0.000 0.457 94 K N 5.729 126.175 120.400 0.077 0.000 2.270 94 K HA 0.612 4.933 4.320 0.000 0.000 0.255 94 K C -1.128 175.531 176.600 0.098 0.000 0.936 94 K CA -0.900 55.395 56.287 0.013 0.000 0.809 94 K CB 2.845 35.323 32.500 -0.038 0.000 1.131 94 K HN 0.266 nan 8.250 nan 0.000 0.427 95 L N 1.410 122.627 121.223 -0.010 0.000 2.341 95 L HA 0.459 4.799 4.340 0.000 0.000 0.278 95 L C -1.144 175.591 176.870 -0.225 0.000 1.005 95 L CA 0.203 54.893 54.840 -0.249 0.000 0.818 95 L CB 2.097 43.930 42.059 -0.378 0.000 1.259 95 L HN 0.548 nan 8.230 nan 0.000 0.418 96 T N 4.637 118.989 114.554 -0.336 0.000 2.847 96 T HA 0.472 4.823 4.350 0.000 0.000 0.291 96 T C -0.784 173.614 174.700 -0.503 0.000 0.998 96 T CA -0.350 61.512 62.100 -0.396 0.000 0.967 96 T CB 1.278 69.821 68.868 -0.542 0.000 0.954 96 T HN 0.331 nan 8.240 nan 0.000 0.441 97 V N 6.641 126.296 119.914 -0.431 0.000 2.385 97 V HA 0.276 4.396 4.120 0.000 0.000 0.269 97 V C -2.109 173.628 176.094 -0.595 0.000 1.043 97 V CA -2.173 59.647 62.300 -0.801 0.000 0.906 97 V CB 0.777 32.113 31.823 -0.811 0.000 0.995 97 V HN 0.659 nan 8.190 nan 0.000 0.467 98 P HA -0.016 nan 4.420 nan 0.000 0.263 98 P C 1.165 178.448 177.300 -0.029 0.000 1.175 98 P CA 0.166 63.033 63.100 -0.388 0.000 0.761 98 P CB 0.503 31.944 31.700 -0.431 0.000 0.794 99 I N 3.206 123.814 120.570 0.063 0.000 2.315 99 I HA -0.221 3.950 4.170 0.000 0.000 0.251 99 I C 0.941 177.137 176.117 0.132 0.000 1.125 99 I CA 2.086 63.459 61.300 0.121 0.000 1.392 99 I CB -0.265 37.741 38.000 0.010 0.000 1.065 99 I HN 0.388 nan 8.210 nan 0.000 0.424 100 E N 0.511 120.770 120.200 0.098 0.000 2.465 100 E HA 0.082 4.432 4.350 0.000 0.000 0.195 100 E C 0.649 177.333 176.600 0.140 0.000 1.028 100 E CA 0.084 56.542 56.400 0.097 0.000 0.899 100 E CB 0.221 29.951 29.700 0.050 0.000 1.032 100 E HN 0.520 nan 8.360 nan 0.000 0.468 101 K N 0.286 120.788 120.400 0.170 0.000 2.593 101 K HA 0.208 4.529 4.320 0.000 0.000 0.208 101 K C -0.187 176.494 176.600 0.135 0.000 1.051 101 K CA -0.346 56.026 56.287 0.141 0.000 1.111 101 K CB 0.395 32.963 32.500 0.114 0.000 0.849 101 K HN -0.115 nan 8.250 nan 0.000 0.479 102 F N 2.988 122.954 119.950 0.026 0.000 2.450 102 F HA 0.129 4.656 4.527 0.000 0.000 0.339 102 F C -1.379 174.464 175.800 0.070 0.000 1.146 102 F CA -2.083 55.945 58.000 0.047 0.000 1.267 102 F CB 0.069 39.076 39.000 0.012 0.000 1.178 102 F HN 0.035 nan 8.300 nan 0.000 0.585 103 P HA 0.046 nan 4.420 nan 0.000 0.274 103 P C 0.448 177.838 177.300 0.150 0.000 1.256 103 P CA -0.109 63.081 63.100 0.149 0.000 0.795 103 P CB 1.097 32.873 31.700 0.127 0.000 1.038 104 V N -2.788 117.207 119.914 0.135 0.000 3.406 104 V HA 0.127 4.247 4.120 0.000 0.000 0.263 104 V C 0.797 177.012 176.094 0.202 0.000 1.172 104 V CA 1.173 63.545 62.300 0.120 0.000 1.140 104 V CB -1.268 30.627 31.823 0.119 0.000 0.784 104 V HN 0.752 nan 8.190 nan 0.000 0.467 105 T N -2.556 112.121 114.554 0.205 0.000 2.906 105 T HA 0.467 4.817 4.350 0.000 0.000 0.295 105 T C -0.178 174.616 174.700 0.158 0.000 1.061 105 T CA -0.247 61.981 62.100 0.213 0.000 1.000 105 T CB 1.359 70.346 68.868 0.199 0.000 1.103 105 T HN 0.197 nan 8.240 nan 0.000 0.486 106 T N 3.674 118.313 114.554 0.143 0.000 2.934 106 T HA 0.217 4.567 4.350 0.000 0.000 0.306 106 T C -0.095 174.673 174.700 0.113 0.000 1.042 106 T CA -0.222 61.950 62.100 0.120 0.000 1.145 106 T CB 0.155 69.082 68.868 0.098 0.000 0.982 106 T HN 0.538 nan 8.240 nan 0.000 0.544 107 Q N 1.650 121.521 119.800 0.118 0.000 2.387 107 Q HA 0.626 4.967 4.340 0.000 0.000 0.273 107 Q C -0.543 175.531 176.000 0.123 0.000 1.089 107 Q CA -0.655 55.226 55.803 0.130 0.000 0.824 107 Q CB 2.466 31.298 28.738 0.157 0.000 1.367 107 Q HN 0.669 nan 8.270 nan 0.000 0.443 108 T N 1.878 116.515 114.554 0.139 0.000 2.952 108 T HA 0.740 5.090 4.350 0.000 0.000 0.305 108 T C -0.918 173.896 174.700 0.190 0.000 1.064 108 T CA -0.576 61.570 62.100 0.077 0.000 1.008 108 T CB 0.669 69.552 68.868 0.024 0.000 1.078 108 T HN 0.493 nan 8.240 nan 0.000 0.459 109 F N 0.054 120.017 119.950 0.023 0.000 2.715 109 F HA 0.930 5.457 4.527 0.000 0.000 0.318 109 F C -1.896 173.923 175.800 0.031 0.000 1.141 109 F CA -1.330 56.694 58.000 0.040 0.000 0.950 109 F CB 0.947 39.992 39.000 0.075 0.000 1.374 109 F HN 0.340 nan 8.300 nan 0.000 0.477 110 V N 2.041 122.123 119.914 0.280 0.000 2.709 110 V HA 0.791 4.911 4.120 0.000 0.000 0.308 110 V C -0.747 175.514 176.094 0.278 0.000 1.062 110 V CA -0.562 61.820 62.300 0.136 0.000 0.901 110 V CB 1.555 33.429 31.823 0.085 0.000 1.003 110 V HN 1.065 nan 8.190 nan 0.000 0.425 111 V N 1.014 121.071 119.914 0.238 0.000 3.049 111 V HA 1.144 5.264 4.120 0.000 0.000 0.309 111 V C -0.061 176.156 176.094 0.206 0.000 1.148 111 V CA 0.133 62.597 62.300 0.272 0.000 0.990 111 V CB 1.571 33.651 31.823 0.429 0.000 1.039 111 V HN 1.243 nan 8.190 nan 0.000 0.430 112 G N -0.125 108.771 108.800 0.161 0.000 2.578 112 G HA2 0.600 4.560 3.960 0.000 0.000 0.302 112 G HA3 0.600 4.560 3.960 0.000 0.000 0.302 112 G C -1.482 173.473 174.900 0.090 0.000 1.243 112 G CA -0.001 45.175 45.100 0.127 0.000 0.843 112 G HN 1.158 nan 8.290 nan 0.000 0.486 113 c N -0.242 118.400 118.600 0.070 0.000 2.626 113 c HA 0.845 5.415 4.570 0.000 0.000 0.310 113 c C -0.297 173.818 174.090 0.041 0.000 1.191 113 c CA -0.408 55.950 56.329 0.049 0.000 1.517 113 c CB 0.488 43.024 42.510 0.043 0.000 2.102 113 c HN 0.586 nan 8.230 nan 0.000 0.479 114 I N 2.001 122.592 120.570 0.034 0.000 2.647 114 I HA 0.482 4.652 4.170 0.000 0.000 0.295 114 I C -0.496 175.636 176.117 0.024 0.000 1.078 114 I CA -0.422 60.895 61.300 0.029 0.000 1.048 114 I CB 1.995 40.012 38.000 0.029 0.000 1.239 114 I HN 0.604 nan 8.210 nan 0.000 0.421 115 K N 4.148 124.560 120.400 0.021 0.000 2.675 115 K HA 0.481 4.801 4.320 0.000 0.000 0.224 115 K C 0.388 176.998 176.600 0.015 0.000 1.003 115 K CA 0.285 56.582 56.287 0.018 0.000 1.034 115 K CB 0.920 33.430 32.500 0.017 0.000 1.218 115 K HN 0.903 nan 8.250 nan 0.000 0.507 116 G N 2.503 111.312 108.800 0.015 0.000 2.417 116 G HA2 -0.254 3.707 3.960 0.000 0.000 0.233 116 G HA3 -0.254 3.707 3.960 0.000 0.000 0.233 116 G C -0.227 174.680 174.900 0.012 0.000 1.103 116 G CA 0.502 45.609 45.100 0.012 0.000 0.647 116 G HN 0.602 nan 8.290 nan 0.000 0.512 117 D N 0.175 120.583 120.400 0.013 0.000 2.686 117 D HA 0.511 5.151 4.640 0.000 0.000 0.249 117 D C 0.506 176.815 176.300 0.015 0.000 1.260 117 D CA -0.449 53.559 54.000 0.013 0.000 0.910 117 D CB 1.180 41.987 40.800 0.012 0.000 1.323 117 D HN -0.053 nan 8.370 nan 0.000 0.561 118 D N 2.323 122.732 120.400 0.015 0.000 2.182 118 D HA -0.103 4.537 4.640 0.000 0.000 0.201 118 D C 1.777 178.087 176.300 0.018 0.000 0.986 118 D CA 1.149 55.160 54.000 0.017 0.000 0.847 118 D CB 0.111 40.920 40.800 0.016 0.000 0.942 118 D HN 0.514 nan 8.370 nan 0.000 0.467 119 A N 0.130 122.959 122.820 0.015 0.000 2.119 119 A HA -0.101 4.219 4.320 0.000 0.000 0.217 119 A C 1.486 179.080 177.584 0.016 0.000 1.153 119 A CA 0.918 52.964 52.037 0.014 0.000 0.692 119 A CB 0.018 19.025 19.000 0.012 0.000 0.799 119 A HN 0.032 nan 8.150 nan 0.000 0.458 120 Q N 0.619 120.429 119.800 0.016 0.000 2.201 120 Q HA 0.143 4.484 4.340 0.000 0.000 0.236 120 Q C 0.279 176.291 176.000 0.021 0.000 0.857 120 Q CA 0.250 56.063 55.803 0.017 0.000 1.025 120 Q CB -0.148 28.599 28.738 0.015 0.000 1.124 120 Q HN 0.691 nan 8.270 nan 0.000 0.473 121 S N -0.546 115.168 115.700 0.024 0.000 2.589 121 S HA 0.214 4.684 4.470 0.000 0.000 0.265 121 S C 0.344 174.963 174.600 0.032 0.000 1.342 121 S CA -0.728 57.489 58.200 0.029 0.000 1.005 121 S CB 1.449 64.669 63.200 0.033 0.000 0.909 121 S HN 0.403 nan 8.310 nan 0.000 0.555 122 c N 5.060 123.684 118.600 0.039 0.000 2.271 122 c HA 0.706 5.276 4.570 0.000 0.000 0.323 122 c C -0.666 173.459 174.090 0.057 0.000 1.245 122 c CA -0.771 55.584 56.329 0.045 0.000 1.548 122 c CB -0.908 41.630 42.510 0.047 0.000 2.214 122 c HN 0.853 nan 8.230 nan 0.000 0.477 123 M N 6.536 126.167 119.600 0.052 0.000 2.321 123 M HA 0.427 4.907 4.480 0.000 0.000 0.315 123 M C -0.638 175.690 176.300 0.047 0.000 1.052 123 M CA -0.498 54.837 55.300 0.059 0.000 0.936 123 M CB 1.637 34.265 32.600 0.046 0.000 1.639 123 M HN 0.381 nan 8.290 nan 0.000 0.433 124 V N 2.585 122.535 119.914 0.060 0.000 2.370 124 V HA 0.375 4.495 4.120 0.000 0.000 0.279 124 V C 0.321 176.354 176.094 -0.101 0.000 1.029 124 V CA -0.469 61.833 62.300 0.003 0.000 0.870 124 V CB 1.521 33.386 31.823 0.070 0.000 0.984 124 V HN 0.842 nan 8.190 nan 0.000 0.451 125 T N 5.068 119.537 114.554 -0.141 0.000 2.728 125 T HA 0.426 4.776 4.350 0.000 0.000 0.296 125 T C -0.124 174.364 174.700 -0.353 0.000 0.940 125 T CA -0.156 61.824 62.100 -0.201 0.000 1.013 125 T CB 0.988 69.785 68.868 -0.119 0.000 0.912 125 T HN 0.377 nan 8.240 nan 0.000 0.484 126 V N 4.630 124.180 119.914 -0.606 0.000 2.370 126 V HA 0.389 4.509 4.120 0.000 0.000 0.283 126 V C 0.521 176.271 176.094 -0.574 0.000 1.023 126 V CA -0.683 61.145 62.300 -0.787 0.000 0.857 126 V CB 1.618 32.596 31.823 -1.408 0.000 0.985 126 V HN 0.874 nan 8.190 nan 0.000 0.443 127 T N 4.572 118.940 114.554 -0.310 0.000 2.794 127 T HA 0.532 4.883 4.350 0.000 0.000 0.280 127 T C -0.292 174.379 174.700 -0.048 0.000 0.987 127 T CA -0.323 61.696 62.100 -0.135 0.000 0.993 127 T CB 1.583 70.408 68.868 -0.073 0.000 0.939 127 T HN 0.353 nan 8.240 nan 0.000 0.449 128 V N 4.277 124.221 119.914 0.050 0.000 2.334 128 V HA 0.329 4.449 4.120 0.000 0.000 0.281 128 V C 0.387 176.598 176.094 0.194 0.000 1.016 128 V CA -0.858 61.529 62.300 0.145 0.000 0.832 128 V CB 1.259 33.160 31.823 0.130 0.000 0.999 128 V HN 0.840 nan 8.190 nan 0.000 0.439 129 Q N 3.075 123.021 119.800 0.244 0.000 2.392 129 Q HA 0.499 4.840 4.340 0.000 0.000 0.262 129 Q C 0.368 176.510 176.000 0.237 0.000 1.003 129 Q CA -0.169 55.739 55.803 0.175 0.000 0.888 129 Q CB 1.072 29.855 28.738 0.076 0.000 1.260 129 Q HN 0.913 nan 8.270 nan 0.000 0.435 130 A N 3.720 126.623 122.820 0.138 0.000 2.407 130 A HA 0.228 4.548 4.320 0.000 0.000 0.248 130 A C -0.119 177.512 177.584 0.077 0.000 1.082 130 A CA -0.365 51.752 52.037 0.133 0.000 0.785 130 A CB 0.224 19.278 19.000 0.090 0.000 1.020 130 A HN 0.920 nan 8.150 nan 0.000 0.489 131 R N 1.405 121.966 120.500 0.102 0.000 2.774 131 R HA 0.481 4.821 4.340 0.000 0.000 0.269 131 R C 0.197 176.470 176.300 -0.045 0.000 1.068 131 R CA 0.140 56.253 56.100 0.021 0.000 1.180 131 R CB 0.292 30.637 30.300 0.076 0.000 1.077 131 R HN 0.703 nan 8.270 nan 0.000 0.513 132 A N 1.965 124.741 122.820 -0.073 0.000 2.371 132 A HA 0.268 4.588 4.320 0.000 0.000 0.257 132 A C -0.114 177.426 177.584 -0.073 0.000 1.089 132 A CA -0.528 51.461 52.037 -0.080 0.000 0.794 132 A CB 0.530 19.482 19.000 -0.079 0.000 1.029 132 A HN 0.792 nan 8.150 nan 0.000 0.488 133 S N 0.469 116.116 115.700 -0.088 0.000 2.579 133 S HA 0.487 4.957 4.470 0.000 0.000 0.275 133 S C 0.571 175.141 174.600 -0.049 0.000 1.345 133 S CA 0.251 58.399 58.200 -0.086 0.000 1.031 133 S CB 0.450 63.593 63.200 -0.094 0.000 0.892 133 S HN 1.306 nan 8.310 nan 0.000 0.529 134 S N 0.010 115.690 115.700 -0.033 0.000 2.638 134 S HA 0.688 5.159 4.470 0.000 0.000 0.274 134 S C -1.370 173.229 174.600 -0.001 0.000 1.157 134 S CA -0.869 57.321 58.200 -0.016 0.000 0.826 134 S CB 1.209 64.402 63.200 -0.012 0.000 1.139 134 S HN 0.382 nan 8.310 nan 0.000 0.474 135 V N 1.610 121.527 119.914 0.005 0.000 2.407 135 V HA 0.581 4.701 4.120 0.000 0.000 0.291 135 V C -1.036 175.067 176.094 0.016 0.000 1.018 135 V CA -0.511 61.798 62.300 0.015 0.000 0.842 135 V CB 1.333 33.166 31.823 0.016 0.000 0.996 135 V HN 0.804 nan 8.190 nan 0.000 0.426 136 V N 5.254 125.181 119.914 0.022 0.000 2.349 136 V HA 0.467 4.588 4.120 0.000 0.000 0.284 136 V C 0.192 176.301 176.094 0.026 0.000 1.014 136 V CA -0.861 61.452 62.300 0.021 0.000 0.826 136 V CB 1.273 33.109 31.823 0.022 0.000 1.009 136 V HN 0.965 nan 8.190 nan 0.000 0.431 137 N N 4.335 123.049 118.700 0.023 0.000 2.714 137 N HA -0.212 4.528 4.740 0.000 0.000 0.253 137 N C 0.561 176.090 175.510 0.031 0.000 1.024 137 N CA 1.119 54.183 53.050 0.024 0.000 0.726 137 N CB -1.015 37.486 38.487 0.023 0.000 0.908 137 N HN 0.937 nan 8.380 nan 0.000 0.542 138 N N -2.795 115.925 118.700 0.034 0.000 2.800 138 N HA -0.176 4.564 4.740 0.000 0.000 0.250 138 N C -1.039 174.504 175.510 0.055 0.000 1.078 138 N CA 1.230 54.306 53.050 0.043 0.000 0.804 138 N CB -0.736 37.777 38.487 0.043 0.000 1.135 138 N HN 0.309 nan 8.380 nan 0.000 0.565 139 V N 0.281 120.227 119.914 0.052 0.000 2.347 139 V HA 0.720 4.840 4.120 0.000 0.000 0.280 139 V C 0.454 176.583 176.094 0.059 0.000 1.021 139 V CA -0.662 61.676 62.300 0.064 0.000 0.847 139 V CB 1.529 33.386 31.823 0.056 0.000 0.990 139 V HN 0.275 nan 8.190 nan 0.000 0.444 140 A N 6.236 129.101 122.820 0.076 0.000 2.343 140 A HA 0.510 4.830 4.320 0.000 0.000 0.305 140 A C 0.401 178.015 177.584 0.051 0.000 1.308 140 A CA -0.388 51.686 52.037 0.063 0.000 0.949 140 A CB -0.129 18.922 19.000 0.085 0.000 1.148 140 A HN 0.832 nan 8.150 nan 0.000 0.545 141 R N 2.517 123.033 120.500 0.025 0.000 2.287 141 R HA 0.269 4.609 4.340 0.000 0.000 0.327 141 R C -0.822 175.456 176.300 -0.038 0.000 1.109 141 R CA -0.313 55.792 56.100 0.009 0.000 1.013 141 R CB 0.532 30.838 30.300 0.011 0.000 1.126 141 R HN 0.718 nan 8.270 nan 0.000 0.503 142 c N 1.246 119.812 118.600 -0.057 0.000 2.604 142 c HA 0.430 5.000 4.570 0.000 0.000 0.396 142 c C 0.948 174.786 174.090 -0.419 0.000 1.282 142 c CA 0.033 56.249 56.329 -0.190 0.000 2.292 142 c CB 1.082 43.522 42.510 -0.116 0.000 2.633 142 c HN 0.726 nan 8.230 nan 0.000 0.620 143 S N -0.235 115.080 115.700 -0.642 0.000 2.618 143 S HA 0.676 5.146 4.470 0.000 0.000 0.277 143 S C -1.273 172.777 174.600 -0.917 0.000 1.138 143 S CA -0.418 57.358 58.200 -0.706 0.000 0.844 143 S CB 0.875 63.920 63.200 -0.258 0.000 1.127 143 S HN 0.635 nan 8.310 nan 0.000 0.474 144 Y N 0.783 121.122 120.300 0.065 0.000 2.715 144 Y HA 0.341 4.891 4.550 0.000 0.000 0.255 144 Y C 1.634 177.572 175.900 0.063 0.000 1.139 144 Y CA -0.422 57.734 58.100 0.094 0.000 1.151 144 Y CB 0.193 38.730 38.460 0.129 0.000 1.201 144 Y HN 0.708 nan 8.280 nan 0.000 0.556 145 G N 0.353 109.169 108.800 0.027 0.000 2.511 145 G HA2 0.372 4.332 3.960 0.000 0.000 0.217 145 G HA3 0.372 4.332 3.960 0.000 0.000 0.217 145 G C 0.500 175.191 174.900 -0.349 0.000 1.133 145 G CA 0.862 45.938 45.100 -0.040 0.000 0.792 145 G HN 0.422 nan 8.290 nan 0.000 0.539 146 A N -0.605 121.919 122.820 -0.494 0.000 2.564 146 A HA 0.540 4.860 4.320 0.000 0.000 0.291 146 A C -1.883 175.492 177.584 -0.348 0.000 1.102 146 A CA -0.727 50.821 52.037 -0.815 0.000 0.660 146 A CB 0.513 19.293 19.000 -0.368 0.000 1.283 146 A HN -0.028 nan 8.150 nan 0.000 0.430 147 D N 1.695 122.018 120.400 -0.130 0.000 2.382 147 D HA 0.505 5.146 4.640 0.000 0.000 0.245 147 D C 0.337 176.647 176.300 0.016 0.000 1.120 147 D CA 0.905 54.947 54.000 0.070 0.000 0.890 147 D CB 1.158 42.030 40.800 0.120 0.000 1.201 147 D HN 0.762 nan 8.370 nan 0.000 0.433 148 S N 0.028 115.753 115.700 0.043 0.000 2.588 148 S HA 0.731 5.202 4.470 0.000 0.000 0.275 148 S C -0.668 173.953 174.600 0.035 0.000 1.130 148 S CA -0.838 57.370 58.200 0.013 0.000 0.855 148 S CB 2.000 65.187 63.200 -0.021 0.000 1.116 148 S HN 0.195 nan 8.310 nan 0.000 0.472 149 T N 2.112 116.679 114.554 0.021 0.000 2.841 149 T HA 0.558 4.908 4.350 0.000 0.000 0.285 149 T C -0.854 173.855 174.700 0.016 0.000 0.991 149 T CA -0.532 61.584 62.100 0.027 0.000 0.966 149 T CB 0.622 69.505 68.868 0.026 0.000 0.962 149 T HN 0.575 nan 8.240 nan 0.000 0.438 150 L N 2.857 124.093 121.223 0.021 0.000 2.329 150 L HA 0.827 5.168 4.340 0.000 0.000 0.279 150 L C 0.825 177.704 176.870 0.016 0.000 1.014 150 L CA -0.531 54.319 54.840 0.016 0.000 0.814 150 L CB 1.490 43.561 42.059 0.021 0.000 1.257 150 L HN 0.977 nan 8.230 nan 0.000 0.424 151 G N 3.066 111.871 108.800 0.009 0.000 2.483 151 G HA2 -0.083 3.877 3.960 0.000 0.000 0.521 151 G HA3 -0.083 3.877 3.960 0.000 0.000 0.521 151 G C -2.935 171.963 174.900 -0.003 0.000 1.278 151 G CA -1.032 44.070 45.100 0.003 0.000 0.965 151 G HN 0.513 nan 8.290 nan 0.000 0.504 152 P HA 0.431 nan 4.420 nan 0.000 0.266 152 P C -0.263 177.028 177.300 -0.015 0.000 1.195 152 P CA -0.039 63.047 63.100 -0.023 0.000 0.768 152 P CB 1.144 32.823 31.700 -0.035 0.000 0.838 153 V N 4.054 123.958 119.914 -0.018 0.000 2.370 153 V HA 0.235 4.355 4.120 0.000 0.000 0.279 153 V C 0.753 176.843 176.094 -0.006 0.000 1.029 153 V CA -0.540 61.761 62.300 0.002 0.000 0.870 153 V CB 1.071 32.907 31.823 0.023 0.000 0.984 153 V HN 0.558 nan 8.190 nan 0.000 0.451 154 K N 5.488 125.896 120.400 0.014 0.000 2.172 154 K HA 0.661 4.981 4.320 0.000 0.000 0.276 154 K C -1.333 175.321 176.600 0.090 0.000 1.013 154 K CA -0.499 55.809 56.287 0.035 0.000 0.913 154 K CB 0.908 33.424 32.500 0.026 0.000 1.055 154 K HN 0.582 nan 8.250 nan 0.000 0.461 155 L N 2.745 124.074 121.223 0.177 0.000 2.401 155 L HA 0.424 4.764 4.340 0.000 0.000 0.266 155 L C -0.728 176.355 176.870 0.355 0.000 0.991 155 L CA -0.806 54.214 54.840 0.300 0.000 0.818 155 L CB 2.215 44.544 42.059 0.451 0.000 1.321 155 L HN 0.839 nan 8.230 nan 0.000 0.413 156 S N 0.232 116.012 115.700 0.133 0.000 2.556 156 S HA 0.583 5.053 4.470 0.000 0.000 0.271 156 S C 0.428 174.465 174.600 -0.938 0.000 1.135 156 S CA -0.140 57.858 58.200 -0.336 0.000 0.858 156 S CB 1.898 64.987 63.200 -0.184 0.000 1.114 156 S HN 0.711 nan 8.310 nan 0.000 0.468 157 A N 1.375 123.241 122.820 -1.591 0.000 1.948 157 A HA -0.151 4.169 4.320 0.000 0.000 0.220 157 A C 1.874 179.185 177.584 -0.456 0.000 1.177 157 A CA 1.909 53.223 52.037 -1.205 0.000 0.636 157 A CB -0.799 17.751 19.000 -0.751 0.000 0.815 157 A HN 0.950 nan 8.150 nan 0.000 0.449 158 E N -0.206 119.800 120.200 -0.323 0.000 2.437 158 E HA 0.357 4.707 4.350 0.000 0.000 0.189 158 E C 0.657 177.186 176.600 -0.117 0.000 1.054 158 E CA 0.564 56.863 56.400 -0.168 0.000 0.874 158 E CB -1.038 28.586 29.700 -0.127 0.000 1.011 158 E HN 1.239 nan 8.360 nan 0.000 0.474 159 G N 2.556 111.280 108.800 -0.126 0.000 2.788 159 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 159 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 159 G C -2.963 171.917 174.900 -0.034 0.000 1.147 159 G CA -0.541 44.530 45.100 -0.048 0.000 0.755 159 G HN 0.116 nan 8.290 nan 0.000 0.634 160 P HA 0.292 nan 4.420 nan 0.000 0.275 160 P C 0.792 178.149 177.300 0.095 0.000 1.227 160 P CA 0.401 63.524 63.100 0.037 0.000 0.781 160 P CB 1.221 32.946 31.700 0.042 0.000 0.906 161 T N -1.945 112.672 114.554 0.105 0.000 3.134 161 T HA 0.208 4.558 4.350 0.000 0.000 0.260 161 T C 0.528 175.275 174.700 0.078 0.000 1.027 161 T CA -0.058 62.164 62.100 0.203 0.000 0.913 161 T CB -0.634 68.350 68.868 0.194 0.000 1.046 161 T HN 0.605 nan 8.240 nan 0.000 0.553 162 T N 0.209 114.790 114.554 0.046 0.000 2.883 162 T HA 0.763 5.113 4.350 0.000 0.000 0.301 162 T C -1.018 173.691 174.700 0.016 0.000 1.158 162 T CA -1.027 61.067 62.100 -0.010 0.000 1.007 162 T CB 2.288 71.145 68.868 -0.017 0.000 1.186 162 T HN 0.428 nan 8.240 nan 0.000 0.499 163 M N -0.459 119.140 119.600 -0.003 0.000 2.578 163 M HA 0.797 5.277 4.480 0.000 0.000 0.276 163 M C -1.417 174.928 176.300 0.076 0.000 1.245 163 M CA -0.466 54.861 55.300 0.045 0.000 0.871 163 M CB 1.510 34.149 32.600 0.065 0.000 1.722 163 M HN 0.521 nan 8.290 nan 0.000 0.473 164 T N 2.331 116.958 114.554 0.123 0.000 2.824 164 T HA 0.733 5.084 4.350 0.000 0.000 0.282 164 T C -1.592 173.233 174.700 0.208 0.000 0.993 164 T CA -0.469 61.739 62.100 0.180 0.000 0.967 164 T CB 1.424 70.367 68.868 0.125 0.000 0.960 164 T HN 0.807 nan 8.240 nan 0.000 0.441 165 L N 4.784 126.181 121.223 0.289 0.000 2.265 165 L HA 0.634 4.975 4.340 0.000 0.000 0.289 165 L C -0.964 175.982 176.870 0.126 0.000 1.033 165 L CA -0.386 54.579 54.840 0.210 0.000 0.814 165 L CB 0.881 43.074 42.059 0.224 0.000 1.203 165 L HN 0.447 nan 8.230 nan 0.000 0.423 166 V N 5.885 125.858 119.914 0.099 0.000 2.293 166 V HA 0.153 4.274 4.120 0.000 0.000 0.275 166 V C 0.726 176.875 176.094 0.091 0.000 1.021 166 V CA -0.360 61.989 62.300 0.083 0.000 0.815 166 V CB 0.628 32.494 31.823 0.073 0.000 1.025 166 V HN 1.028 nan 8.190 nan 0.000 0.448 167 c N 2.993 121.655 118.600 0.103 0.000 2.533 167 c HA 0.494 5.064 4.570 0.000 0.000 0.272 167 c C 1.551 175.775 174.090 0.222 0.000 1.371 167 c CA 0.418 56.857 56.329 0.184 0.000 1.758 167 c CB -1.146 41.438 42.510 0.123 0.000 1.972 167 c HN 1.228 nan 8.230 nan 0.000 0.522 168 G N 0.668 109.549 108.800 0.134 0.000 2.814 168 G HA2 -0.206 3.754 3.960 0.000 0.000 0.677 168 G HA3 -0.206 3.754 3.960 0.000 0.000 0.677 168 G C 0.262 175.218 174.900 0.093 0.000 1.429 168 G CA -0.123 45.052 45.100 0.125 0.000 0.868 168 G HN 0.419 nan 8.290 nan 0.000 0.553 169 K N -0.188 120.254 120.400 0.070 0.000 2.280 169 K HA -0.060 4.261 4.320 0.000 0.000 0.202 169 K C 1.518 178.133 176.600 0.026 0.000 1.047 169 K CA 1.555 57.865 56.287 0.039 0.000 0.942 169 K CB 0.007 32.527 32.500 0.034 0.000 0.739 169 K HN 0.507 nan 8.250 nan 0.000 0.457 170 D N 0.343 120.775 120.400 0.054 0.000 2.347 170 D HA -0.003 4.637 4.640 0.000 0.000 0.213 170 D C 0.876 177.079 176.300 -0.161 0.000 0.985 170 D CA 0.588 54.587 54.000 -0.002 0.000 0.879 170 D CB 0.345 41.197 40.800 0.086 0.000 0.919 170 D HN 0.234 nan 8.370 nan 0.000 0.526 171 G N -0.276 108.465 108.800 -0.099 0.000 2.685 171 G HA2 0.538 4.498 3.960 0.000 0.000 0.298 171 G HA3 0.538 4.498 3.960 0.000 0.000 0.298 171 G C -1.050 173.796 174.900 -0.090 0.000 1.277 171 G CA -0.351 44.613 45.100 -0.228 0.000 0.986 171 G HN -0.053 nan 8.290 nan 0.000 0.487 172 V N 0.259 120.117 119.914 -0.094 0.000 2.709 172 V HA 0.424 4.544 4.120 0.000 0.000 0.308 172 V C 0.095 176.156 176.094 -0.054 0.000 1.062 172 V CA -1.028 61.231 62.300 -0.067 0.000 0.901 172 V CB 1.827 33.603 31.823 -0.078 0.000 1.003 172 V HN 0.852 nan 8.190 nan 0.000 0.425 173 K N 2.787 123.140 120.400 -0.078 0.000 2.295 173 K HA 0.586 4.906 4.320 0.000 0.000 0.270 173 K C -1.248 175.289 176.600 -0.105 0.000 1.011 173 K CA -0.178 56.044 56.287 -0.108 0.000 0.953 173 K CB 1.218 33.593 32.500 -0.208 0.000 0.956 173 K HN 0.469 nan 8.250 nan 0.000 0.477 174 V N 5.826 125.684 119.914 -0.092 0.000 2.577 174 V HA 0.316 4.436 4.120 0.000 0.000 0.303 174 V C -2.384 173.680 176.094 -0.050 0.000 1.042 174 V CA -2.074 60.174 62.300 -0.085 0.000 0.872 174 V CB 1.715 33.469 31.823 -0.114 0.000 0.998 174 V HN 0.858 nan 8.190 nan 0.000 0.423 175 P HA 0.166 nan 4.420 nan 0.000 0.274 175 P C 0.502 177.757 177.300 -0.074 0.000 1.237 175 P CA -0.145 62.917 63.100 -0.063 0.000 0.793 175 P CB 0.733 32.395 31.700 -0.063 0.000 0.977 176 Q N 1.155 120.913 119.800 -0.070 0.000 2.124 176 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 176 Q C 0.337 176.303 176.000 -0.058 0.000 0.977 176 Q CA 1.147 56.908 55.803 -0.070 0.000 0.850 176 Q CB -0.148 28.557 28.738 -0.055 0.000 0.901 176 Q HN 0.422 nan 8.270 nan 0.000 0.429 177 D N 0.569 120.949 120.400 -0.034 0.000 2.358 177 D HA -0.032 4.608 4.640 0.000 0.000 0.258 177 D C 0.215 176.545 176.300 0.049 0.000 1.223 177 D CA 0.020 54.022 54.000 0.002 0.000 0.886 177 D CB 0.615 41.416 40.800 0.000 0.000 1.120 177 D HN 0.184 nan 8.370 nan 0.000 0.482 178 N N 3.274 122.019 118.700 0.076 0.000 2.443 178 N HA -0.107 4.633 4.740 0.000 0.000 0.184 178 N C 0.686 176.458 175.510 0.437 0.000 1.037 178 N CA 0.456 53.624 53.050 0.197 0.000 0.896 178 N CB 0.086 38.676 38.487 0.172 0.000 0.959 178 N HN 0.491 nan 8.380 nan 0.000 0.442 179 N N 0.685 119.565 118.700 0.301 0.000 2.336 179 N HA 0.041 4.781 4.740 0.000 0.000 0.189 179 N C -0.157 175.527 175.510 0.290 0.000 1.113 179 N CA 0.249 53.517 53.050 0.363 0.000 0.858 179 N CB 0.689 39.298 38.487 0.203 0.000 0.970 179 N HN 0.440 nan 8.380 nan 0.000 0.471 180 Q N 0.022 119.899 119.800 0.129 0.000 2.351 180 Q HA 0.420 4.761 4.340 0.000 0.000 0.273 180 Q C -1.116 174.709 176.000 -0.292 0.000 1.077 180 Q CA -0.915 54.793 55.803 -0.158 0.000 0.843 180 Q CB 2.183 30.831 28.738 -0.149 0.000 1.367 180 Q HN 0.179 nan 8.270 nan 0.000 0.449 181 Y N -2.964 117.030 120.300 -0.510 0.000 2.638 181 Y HA 0.653 5.203 4.550 0.000 0.000 0.339 181 Y C -1.129 174.653 175.900 -0.197 0.000 1.084 181 Y CA -1.489 56.368 58.100 -0.406 0.000 1.068 181 Y CB 0.797 38.843 38.460 -0.690 0.000 1.294 181 Y HN 0.558 nan 8.280 nan 0.000 0.480 182 c N 2.395 121.007 118.600 0.020 0.000 2.394 182 c HA 0.351 4.922 4.570 0.000 0.000 0.362 182 c C 1.502 175.640 174.090 0.080 0.000 1.268 182 c CA 0.331 56.635 56.329 -0.042 0.000 1.828 182 c CB -0.206 42.311 42.510 0.011 0.000 2.442 182 c HN 0.927 nan 8.230 nan 0.000 0.549 183 S N 2.015 117.671 115.700 -0.074 0.000 2.548 183 S HA 0.125 4.595 4.470 0.000 0.000 0.215 183 S C 0.957 175.590 174.600 0.055 0.000 0.976 183 S CA 0.254 58.502 58.200 0.080 0.000 0.908 183 S CB 0.004 63.188 63.200 -0.027 0.000 0.781 183 S HN 0.886 nan 8.310 nan 0.000 0.519 184 G N 1.464 110.273 108.800 0.016 0.000 2.553 184 G HA2 0.370 4.331 3.960 0.000 0.000 0.278 184 G HA3 0.370 4.331 3.960 0.000 0.000 0.278 184 G C 0.842 175.761 174.900 0.032 0.000 1.349 184 G CA 0.215 45.325 45.100 0.017 0.000 1.037 184 G HN 0.393 nan 8.290 nan 0.000 0.508 185 T N -3.531 111.039 114.554 0.027 0.000 3.044 185 T HA 0.267 4.618 4.350 0.000 0.000 0.250 185 T C 0.954 175.674 174.700 0.034 0.000 1.081 185 T CA 0.971 63.089 62.100 0.030 0.000 1.040 185 T CB -0.226 68.657 68.868 0.025 0.000 0.962 185 T HN 0.911 nan 8.240 nan 0.000 0.506 186 T N -1.882 112.694 114.554 0.036 0.000 2.841 186 T HA 0.598 4.948 4.350 0.000 0.000 0.296 186 T C 0.744 175.469 174.700 0.041 0.000 1.166 186 T CA -0.995 61.135 62.100 0.050 0.000 1.007 186 T CB 1.238 70.145 68.868 0.065 0.000 1.253 186 T HN -0.055 nan 8.240 nan 0.000 0.511 187 L N 0.327 121.579 121.223 0.048 0.000 2.093 187 L HA -0.050 4.291 4.340 0.000 0.000 0.208 187 L C 2.895 179.761 176.870 -0.008 0.000 1.085 187 L CA 1.628 56.449 54.840 -0.032 0.000 0.755 187 L CB -0.863 41.084 42.059 -0.186 0.000 0.904 187 L HN 0.867 nan 8.230 nan 0.000 0.435 188 T N -0.676 113.946 114.554 0.113 0.000 2.746 188 T HA -0.119 4.231 4.350 0.000 0.000 0.267 188 T C 1.321 176.052 174.700 0.052 0.000 1.039 188 T CA 1.395 63.573 62.100 0.131 0.000 1.142 188 T CB -0.359 68.598 68.868 0.148 0.000 0.866 188 T HN 0.481 nan 8.240 nan 0.000 0.444 189 G N -0.201 108.621 108.800 0.038 0.000 3.782 189 G HA2 0.190 4.150 3.960 0.000 0.000 0.288 189 G HA3 0.190 4.150 3.960 0.000 0.000 0.288 189 G C 1.326 176.226 174.900 -0.001 0.000 1.300 189 G CA -0.218 44.891 45.100 0.015 0.000 1.261 189 G HN 0.488 nan 8.290 nan 0.000 0.591 190 c N 0.796 119.387 118.600 -0.014 0.000 2.349 190 c HA -0.162 4.409 4.570 0.000 0.000 0.274 190 c C 1.403 175.457 174.090 -0.061 0.000 1.178 190 c CA 1.250 57.557 56.329 -0.037 0.000 1.769 190 c CB -0.693 41.782 42.510 -0.058 0.000 2.047 190 c HN 0.687 nan 8.230 nan 0.000 0.448 191 N N 1.284 119.943 118.700 -0.068 0.000 2.699 191 N HA -0.133 4.607 4.740 0.000 0.000 0.257 191 N C -0.473 174.939 175.510 -0.163 0.000 1.077 191 N CA 0.995 53.991 53.050 -0.090 0.000 0.702 191 N CB -1.618 36.829 38.487 -0.066 0.000 0.886 191 N HN 0.767 nan 8.380 nan 0.000 0.549 192 E N 0.482 120.579 120.200 -0.171 0.000 2.641 192 E HA -0.042 4.308 4.350 0.000 0.000 0.272 192 E C 0.524 176.918 176.600 -0.342 0.000 0.990 192 E CA 1.029 57.277 56.400 -0.253 0.000 0.971 192 E CB 0.584 30.181 29.700 -0.172 0.000 0.967 192 E HN 0.301 nan 8.360 nan 0.000 0.464 193 K N 0.859 120.917 120.400 -0.570 0.000 2.551 193 K HA 0.191 4.512 4.320 0.000 0.000 0.269 193 K C -1.265 175.008 176.600 -0.545 0.000 0.949 193 K CA -0.542 55.396 56.287 -0.582 0.000 0.849 193 K CB 1.983 34.023 32.500 -0.766 0.000 1.411 193 K HN 0.354 nan 8.250 nan 0.000 0.432 194 S N 2.336 117.924 115.700 -0.187 0.000 2.528 194 S HA 0.191 4.661 4.470 0.000 0.000 0.277 194 S C 0.849 175.596 174.600 0.244 0.000 1.297 194 S CA -0.344 57.862 58.200 0.011 0.000 1.052 194 S CB 0.118 63.350 63.200 0.053 0.000 0.917 194 S HN 0.514 nan 8.310 nan 0.000 0.492 195 F N 3.635 123.779 119.950 0.324 0.000 2.236 195 F HA -0.049 4.479 4.527 0.000 0.000 0.302 195 F C 2.095 177.967 175.800 0.121 0.000 1.073 195 F CA 1.178 59.343 58.000 0.275 0.000 1.336 195 F CB -0.248 38.831 39.000 0.131 0.000 1.040 195 F HN 0.526 nan 8.300 nan 0.000 0.507 196 K N 0.337 120.902 120.400 0.275 0.000 2.209 196 K HA -0.139 4.181 4.320 0.000 0.000 0.204 196 K C 1.634 178.312 176.600 0.130 0.000 1.048 196 K CA 1.077 57.453 56.287 0.148 0.000 0.940 196 K CB -0.660 31.903 32.500 0.105 0.000 0.729 196 K HN 0.194 nan 8.250 nan 0.000 0.451 197 D N 0.223 120.725 120.400 0.170 0.000 2.144 197 D HA -0.131 4.510 4.640 0.000 0.000 0.199 197 D C 1.477 177.856 176.300 0.131 0.000 0.984 197 D CA 1.202 55.289 54.000 0.144 0.000 0.834 197 D CB 0.117 41.018 40.800 0.169 0.000 0.955 197 D HN 0.293 nan 8.370 nan 0.000 0.465 198 I N -2.583 118.076 120.570 0.148 0.000 4.288 198 I HA 0.161 4.331 4.170 0.000 0.000 0.331 198 I C 0.355 176.499 176.117 0.046 0.000 1.322 198 I CA 0.374 61.731 61.300 0.094 0.000 1.149 198 I CB -0.249 37.800 38.000 0.082 0.000 1.112 198 I HN -0.162 nan 8.210 nan 0.000 0.403 199 L N 2.637 123.881 121.223 0.036 0.000 2.637 199 L HA 0.383 4.724 4.340 0.000 0.000 0.241 199 L C -1.822 175.029 176.870 -0.031 0.000 1.398 199 L CA -1.163 53.641 54.840 -0.059 0.000 0.895 199 L CB 0.998 42.942 42.059 -0.192 0.000 1.183 199 L HN -0.160 nan 8.230 nan 0.000 0.497 200 P HA -0.205 nan 4.420 nan 0.000 0.216 200 P C 1.238 178.529 177.300 -0.017 0.000 1.150 200 P CA 1.024 64.127 63.100 0.004 0.000 0.843 200 P CB 0.265 31.973 31.700 0.013 0.000 0.787 201 K N -0.307 120.071 120.400 -0.036 0.000 2.668 201 K HA 0.052 4.372 4.320 0.000 0.000 0.204 201 K C -0.053 176.505 176.600 -0.070 0.000 1.016 201 K CA 0.149 56.410 56.287 -0.044 0.000 1.131 201 K CB -1.279 31.197 32.500 -0.040 0.000 0.891 201 K HN 0.116 nan 8.250 nan 0.000 0.499 202 L N 0.392 121.569 121.223 -0.076 0.000 2.325 202 L HA 0.243 4.583 4.340 0.000 0.000 0.279 202 L C 1.172 178.012 176.870 -0.050 0.000 1.054 202 L CA -0.345 54.438 54.840 -0.096 0.000 0.804 202 L CB 1.752 43.735 42.059 -0.127 0.000 1.200 202 L HN 0.190 nan 8.230 nan 0.000 0.436 203 T N -2.132 112.392 114.554 -0.050 0.000 3.001 203 T HA 0.302 4.652 4.350 0.000 0.000 0.251 203 T C 0.369 175.061 174.700 -0.013 0.000 1.040 203 T CA -0.143 61.943 62.100 -0.024 0.000 0.985 203 T CB 0.396 69.250 68.868 -0.022 0.000 1.011 203 T HN 0.616 nan 8.240 nan 0.000 0.509 204 E N 1.545 121.731 120.200 -0.024 0.000 2.430 204 E HA 0.373 4.723 4.350 0.000 0.000 0.279 204 E C -1.410 175.183 176.600 -0.013 0.000 1.003 204 E CA -1.216 55.183 56.400 -0.002 0.000 0.801 204 E CB 1.226 30.925 29.700 -0.003 0.000 1.313 204 E HN 0.387 nan 8.360 nan 0.000 0.459 205 N N 0.920 119.646 118.700 0.043 0.000 2.374 205 N HA 0.009 4.749 4.740 0.000 0.000 0.241 205 N C -1.740 173.730 175.510 -0.066 0.000 1.262 205 N CA -0.752 52.336 53.050 0.064 0.000 0.880 205 N CB 0.289 38.915 38.487 0.231 0.000 1.105 205 N HN 0.197 nan 8.380 nan 0.000 0.438 206 P HA 0.029 nan 4.420 nan 0.000 0.249 206 P C -0.860 176.187 177.300 -0.421 0.000 1.241 206 P CA 0.246 63.063 63.100 -0.470 0.000 0.781 206 P CB -0.053 31.149 31.700 -0.831 0.000 1.088 207 W N 0.804 122.053 121.300 -0.086 0.000 2.449 207 W HA 0.493 5.153 4.660 0.000 0.000 0.331 207 W C 0.449 176.958 176.519 -0.016 0.000 1.119 207 W CA -0.400 56.926 57.345 -0.031 0.000 1.240 207 W CB 1.097 30.570 29.460 0.020 0.000 1.251 207 W HN -0.157 nan 8.180 nan 0.000 0.576 208 Q N 1.633 121.613 119.800 0.299 0.000 2.289 208 Q HA 0.575 4.916 4.340 0.000 0.000 0.270 208 Q C -0.021 176.083 176.000 0.174 0.000 1.038 208 Q CA -0.552 55.353 55.803 0.170 0.000 0.812 208 Q CB 2.469 31.262 28.738 0.092 0.000 1.300 208 Q HN 0.794 nan 8.270 nan 0.000 0.427 209 G N 2.323 111.192 108.800 0.115 0.000 2.631 209 G HA2 -0.203 3.758 3.960 0.000 0.000 0.504 209 G HA3 -0.203 3.758 3.960 0.000 0.000 0.504 209 G C -1.267 173.668 174.900 0.058 0.000 1.306 209 G CA -0.829 44.323 45.100 0.087 0.000 0.897 209 G HN 0.567 nan 8.290 nan 0.000 0.520 210 N N 0.489 119.212 118.700 0.038 0.000 2.469 210 N HA 0.643 5.383 4.740 0.000 0.000 0.253 210 N C 1.202 176.712 175.510 0.001 0.000 0.970 210 N CA 0.692 53.747 53.050 0.007 0.000 0.940 210 N CB 1.285 39.778 38.487 0.010 0.000 1.128 210 N HN 1.303 nan 8.380 nan 0.000 0.503 211 A N 2.425 125.218 122.820 -0.045 0.000 2.019 211 A HA -0.060 4.261 4.320 0.000 0.000 0.219 211 A C 1.074 178.655 177.584 -0.005 0.000 1.164 211 A CA 1.050 53.060 52.037 -0.046 0.000 0.644 211 A CB -0.230 18.682 19.000 -0.148 0.000 0.805 211 A HN 0.565 nan 8.150 nan 0.000 0.449 212 S N 0.800 116.494 115.700 -0.010 0.000 3.697 212 S HA 0.391 4.861 4.470 0.000 0.000 0.207 212 S C 0.019 174.633 174.600 0.024 0.000 1.459 212 S CA 0.276 58.481 58.200 0.009 0.000 1.122 212 S CB -0.761 62.433 63.200 -0.010 0.000 1.311 212 S HN 0.762 nan 8.310 nan 0.000 0.487 213 S N -0.565 115.158 115.700 0.038 0.000 2.615 213 S HA 0.394 4.864 4.470 0.000 0.000 0.269 213 S C -0.353 174.279 174.600 0.053 0.000 1.161 213 S CA -0.845 57.380 58.200 0.042 0.000 0.817 213 S CB 0.865 64.086 63.200 0.034 0.000 1.131 213 S HN 0.041 nan 8.310 nan 0.000 0.467 214 D N 0.596 121.027 120.400 0.052 0.000 2.269 214 D HA 0.052 4.692 4.640 0.000 0.000 0.208 214 D C 1.188 177.520 176.300 0.055 0.000 0.963 214 D CA 1.017 55.050 54.000 0.055 0.000 0.864 214 D CB -0.082 40.749 40.800 0.051 0.000 0.936 214 D HN 0.390 nan 8.370 nan 0.000 0.505 215 K N 0.242 120.672 120.400 0.051 0.000 2.167 215 K HA 0.188 4.508 4.320 0.000 0.000 0.203 215 K C 1.204 177.844 176.600 0.067 0.000 1.052 215 K CA 0.641 56.961 56.287 0.054 0.000 0.956 215 K CB -0.328 32.200 32.500 0.048 0.000 0.735 215 K HN 0.183 nan 8.250 nan 0.000 0.451 216 G N -0.227 108.612 108.800 0.066 0.000 2.796 216 G HA2 -0.025 3.935 3.960 0.000 0.000 0.226 216 G HA3 -0.025 3.935 3.960 0.000 0.000 0.226 216 G C -0.667 174.292 174.900 0.098 0.000 1.381 216 G CA -0.554 44.593 45.100 0.077 0.000 0.867 216 G HN 0.470 nan 8.290 nan 0.000 0.552 217 A N -0.520 122.378 122.820 0.131 0.000 2.330 217 A HA 0.867 5.188 4.320 0.000 0.000 0.327 217 A C 0.300 178.141 177.584 0.427 0.000 1.155 217 A CA 0.567 52.739 52.037 0.226 0.000 0.803 217 A CB 1.427 20.488 19.000 0.102 0.000 1.208 217 A HN 1.487 nan 8.150 nan 0.000 0.477 218 T N 2.584 117.356 114.554 0.364 0.000 2.794 218 T HA 0.479 4.829 4.350 0.000 0.000 0.280 218 T C -0.370 174.371 174.700 0.067 0.000 0.987 218 T CA -0.161 62.077 62.100 0.230 0.000 0.993 218 T CB 0.880 69.808 68.868 0.101 0.000 0.939 218 T HN 0.550 nan 8.240 nan 0.000 0.449 219 L N 3.533 124.574 121.223 -0.305 0.000 2.272 219 L HA 0.565 4.905 4.340 0.000 0.000 0.289 219 L C -0.570 176.034 176.870 -0.443 0.000 1.032 219 L CA -0.189 54.157 54.840 -0.823 0.000 0.810 219 L CB 0.839 42.101 42.059 -1.328 0.000 1.205 219 L HN 0.615 nan 8.230 nan 0.000 0.422 220 T N 6.049 120.352 114.554 -0.417 0.000 2.824 220 T HA 0.555 4.905 4.350 0.000 0.000 0.282 220 T C -0.348 174.122 174.700 -0.383 0.000 0.993 220 T CA -0.297 61.631 62.100 -0.287 0.000 0.967 220 T CB 1.498 70.263 68.868 -0.172 0.000 0.960 220 T HN 0.370 nan 8.240 nan 0.000 0.441 221 I N 3.003 123.351 120.570 -0.370 0.000 2.406 221 I HA 0.348 4.518 4.170 0.000 0.000 0.290 221 I C 0.287 176.265 176.117 -0.231 0.000 0.999 221 I CA -1.044 59.931 61.300 -0.541 0.000 1.124 221 I CB 1.717 39.018 38.000 -1.164 0.000 1.289 221 I HN 0.384 nan 8.210 nan 0.000 0.441 222 K N 5.058 125.343 120.400 -0.192 0.000 2.414 222 K HA 0.032 4.352 4.320 0.000 0.000 0.272 222 K C 1.032 177.716 176.600 0.140 0.000 0.993 222 K CA -0.196 56.072 56.287 -0.032 0.000 0.964 222 K CB 1.055 33.518 32.500 -0.062 0.000 0.925 222 K HN 0.496 nan 8.250 nan 0.000 0.487 223 K N 1.889 122.386 120.400 0.161 0.000 2.059 223 K HA -0.235 4.085 4.320 0.000 0.000 0.212 223 K C 0.552 177.264 176.600 0.186 0.000 1.050 223 K CA 1.839 58.229 56.287 0.173 0.000 0.927 223 K CB 0.129 32.651 32.500 0.037 0.000 0.714 223 K HN 0.426 nan 8.250 nan 0.000 0.447 224 E N -0.900 119.357 120.200 0.096 0.000 2.359 224 E HA 0.091 4.441 4.350 0.000 0.000 0.187 224 E C 0.227 176.858 176.600 0.053 0.000 1.081 224 E CA 0.168 56.608 56.400 0.066 0.000 0.929 224 E CB 0.933 30.647 29.700 0.023 0.000 1.086 224 E HN 0.408 nan 8.360 nan 0.000 0.462 225 A N -0.429 122.431 122.820 0.065 0.000 2.382 225 A HA 0.238 4.559 4.320 0.000 0.000 0.228 225 A C 0.227 177.731 177.584 -0.133 0.000 1.217 225 A CA -0.352 51.638 52.037 -0.077 0.000 0.923 225 A CB 0.104 18.984 19.000 -0.199 0.000 0.979 225 A HN 0.126 nan 8.150 nan 0.000 0.515 226 F N 1.736 121.610 119.950 -0.126 0.000 2.485 226 F HA 0.314 4.841 4.527 0.000 0.000 0.327 226 F C -1.349 174.412 175.800 -0.065 0.000 1.203 226 F CA -1.598 56.332 58.000 -0.117 0.000 1.295 226 F CB 0.278 39.234 39.000 -0.072 0.000 1.191 226 F HN 0.091 nan 8.300 nan 0.000 0.588 227 P HA 0.183 nan 4.420 nan 0.000 0.276 227 P C -0.366 176.997 177.300 0.105 0.000 1.252 227 P CA -0.213 62.945 63.100 0.098 0.000 0.802 227 P CB 1.144 32.905 31.700 0.102 0.000 1.035 228 A N 1.252 124.114 122.820 0.069 0.000 1.902 228 A HA -0.089 4.232 4.320 0.000 0.000 0.217 228 A C 1.073 178.690 177.584 0.055 0.000 1.181 228 A CA 1.516 53.585 52.037 0.053 0.000 0.623 228 A CB -0.463 18.560 19.000 0.039 0.000 0.818 228 A HN 0.575 nan 8.150 nan 0.000 0.443 229 E N -0.448 119.789 120.200 0.062 0.000 2.299 229 E HA 0.455 4.806 4.350 0.000 0.000 0.265 229 E C -0.684 175.965 176.600 0.082 0.000 0.911 229 E CA -0.560 55.876 56.400 0.059 0.000 0.789 229 E CB 1.704 31.430 29.700 0.045 0.000 1.246 229 E HN 0.175 nan 8.360 nan 0.000 0.427 230 S N 1.625 117.369 115.700 0.073 0.000 2.558 230 S HA 0.045 4.516 4.470 0.000 0.000 0.291 230 S C -0.003 174.643 174.600 0.077 0.000 1.306 230 S CA 0.346 58.597 58.200 0.084 0.000 1.056 230 S CB 0.236 63.466 63.200 0.050 0.000 0.836 230 S HN 0.147 nan 8.310 nan 0.000 0.504 231 K N 2.076 122.533 120.400 0.094 0.000 2.443 231 K HA 0.461 4.782 4.320 0.000 0.000 0.252 231 K C -0.891 175.671 176.600 -0.064 0.000 0.933 231 K CA -0.539 55.783 56.287 0.059 0.000 0.792 231 K CB 2.094 34.681 32.500 0.146 0.000 1.185 231 K HN 0.471 nan 8.250 nan 0.000 0.425 232 S N 0.969 116.618 115.700 -0.084 0.000 2.475 232 S HA 0.669 5.139 4.470 0.000 0.000 0.298 232 S C -0.360 174.143 174.600 -0.161 0.000 1.119 232 S CA -0.727 57.384 58.200 -0.148 0.000 1.085 232 S CB 1.584 64.744 63.200 -0.067 0.000 1.028 232 S HN 0.280 nan 8.310 nan 0.000 0.489 233 V N 3.273 123.050 119.914 -0.228 0.000 3.078 233 V HA 0.577 4.698 4.120 0.000 0.000 0.311 233 V C -0.965 175.123 176.094 -0.011 0.000 1.138 233 V CA -0.679 61.547 62.300 -0.123 0.000 1.007 233 V CB 2.158 33.849 31.823 -0.220 0.000 1.045 233 V HN 0.809 nan 8.190 nan 0.000 0.432 234 I N 4.340 124.978 120.570 0.115 0.000 2.545 234 I HA 0.637 4.808 4.170 0.000 0.000 0.292 234 I C -0.659 175.548 176.117 0.150 0.000 1.040 234 I CA -0.522 60.839 61.300 0.102 0.000 1.068 234 I CB 1.871 39.916 38.000 0.074 0.000 1.251 234 I HN 0.627 nan 8.210 nan 0.000 0.424 235 I N 1.798 122.456 120.570 0.147 0.000 3.354 235 I HA 1.051 5.221 4.170 0.000 0.000 0.316 235 I C -0.283 175.892 176.117 0.097 0.000 1.182 235 I CA -0.690 60.706 61.300 0.161 0.000 0.942 235 I CB 2.311 40.496 38.000 0.308 0.000 1.299 235 I HN 0.617 nan 8.210 nan 0.000 0.473 236 G N -0.023 108.813 108.800 0.061 0.000 2.340 236 G HA2 0.515 4.475 3.960 0.000 0.000 0.299 236 G HA3 0.515 4.475 3.960 0.000 0.000 0.299 236 G C -2.139 172.779 174.900 0.031 0.000 1.291 236 G CA -0.505 44.623 45.100 0.046 0.000 0.841 236 G HN 0.848 nan 8.290 nan 0.000 0.500 237 c N 0.209 118.859 118.600 0.083 0.000 2.797 237 c HA 0.929 5.499 4.570 0.000 0.000 0.306 237 c C 0.185 174.405 174.090 0.216 0.000 1.207 237 c CA -0.215 56.201 56.329 0.146 0.000 1.507 237 c CB 1.092 43.773 42.510 0.286 0.000 2.028 237 c HN 1.137 nan 8.230 nan 0.000 0.475 238 T N -0.208 114.404 114.554 0.098 0.000 2.863 238 T HA 0.939 5.289 4.350 0.000 0.000 0.285 238 T C -0.273 174.267 174.700 -0.267 0.000 1.009 238 T CA -0.091 62.056 62.100 0.078 0.000 0.989 238 T CB 1.953 70.850 68.868 0.048 0.000 1.004 238 T HN 1.609 nan 8.240 nan 0.000 0.455 239 G N -0.667 107.879 108.800 -0.424 0.000 0.000 239 G HA2 0.771 4.731 3.960 0.000 0.000 0.000 239 G HA3 0.771 4.731 3.960 0.000 0.000 0.000 239 G C -0.255 174.427 174.900 -0.364 0.000 0.000 239 G CA 0.070 44.692 45.100 -0.797 0.000 0.000 239 G HN 2.085 nan 8.290 nan 0.000 0.000 240 G N -1.767 106.906 108.800 -0.212 0.000 2.539 240 G HA2 0.533 4.493 3.960 0.000 0.000 0.686 240 G HA3 0.533 4.493 3.960 0.000 0.000 0.686 240 G C -0.473 174.443 174.900 0.026 0.000 1.258 240 G CA 0.640 45.781 45.100 0.067 0.000 0.846 240 G HN 2.175 nan 8.290 nan 0.000 0.647 241 S N 0.455 116.194 115.700 0.065 0.000 2.533 241 S HA 0.805 5.275 4.470 0.000 0.000 0.271 241 S C -1.013 173.619 174.600 0.053 0.000 1.143 241 S CA 0.030 58.250 58.200 0.034 0.000 0.891 241 S CB 1.940 65.153 63.200 0.021 0.000 1.105 241 S HN 0.900 nan 8.310 nan 0.000 0.468 242 P HA 0.116 nan 4.420 nan 0.000 0.225 242 P C -0.020 177.267 177.300 -0.022 0.000 1.156 242 P CA 0.508 63.611 63.100 0.006 0.000 0.787 242 P CB 0.110 31.814 31.700 0.006 0.000 0.802 243 E N 1.132 121.315 120.200 -0.028 0.000 2.174 243 E HA 0.237 4.588 4.350 0.000 0.000 0.282 243 E C -0.406 176.064 176.600 -0.217 0.000 0.992 243 E CA -0.637 55.685 56.400 -0.130 0.000 0.803 243 E CB 0.773 30.386 29.700 -0.146 0.000 1.090 243 E HN -0.048 nan 8.360 nan 0.000 0.396 244 K N 3.194 123.454 120.400 -0.234 0.000 2.237 244 K HA 0.249 4.569 4.320 0.000 0.000 0.270 244 K C -0.280 176.092 176.600 -0.380 0.000 1.015 244 K CA -0.390 55.785 56.287 -0.186 0.000 0.949 244 K CB 0.614 33.055 32.500 -0.097 0.000 0.976 244 K HN 0.561 nan 8.250 nan 0.000 0.472 245 H N 0.621 119.748 119.070 0.095 0.000 2.797 245 H HA 0.290 4.846 4.556 0.001 0.000 0.372 245 H C -0.701 174.809 175.328 0.304 0.000 1.168 245 H CA -0.645 55.474 56.048 0.117 0.000 1.163 245 H CB 1.546 31.399 29.762 0.152 0.000 1.778 245 H HN 0.598 nan 8.280 nan 0.000 0.551 246 H N 0.155 119.381 119.070 0.260 0.000 2.459 246 H HA 0.233 4.789 4.556 0.000 0.000 0.332 246 H C -0.431 174.996 175.328 0.165 0.000 1.094 246 H CA -0.519 55.642 56.048 0.187 0.000 1.224 246 H CB 1.856 31.686 29.762 0.113 0.000 1.449 246 H HN 0.329 nan 8.280 nan 0.000 0.484 247 c N 4.767 123.528 118.600 0.268 0.000 2.225 247 c HA 0.286 4.856 4.570 0.000 0.000 0.323 247 c C 0.217 174.370 174.090 0.106 0.000 1.164 247 c CA -0.306 56.103 56.329 0.132 0.000 1.565 247 c CB -1.264 41.284 42.510 0.063 0.000 2.124 247 c HN 0.769 nan 8.230 nan 0.000 0.461 248 T N 5.560 120.169 114.554 0.092 0.000 2.743 248 T HA 0.420 4.770 4.350 0.000 0.000 0.293 248 T C -0.146 174.589 174.700 0.058 0.000 0.945 248 T CA -0.163 61.979 62.100 0.070 0.000 1.030 248 T CB 0.965 69.878 68.868 0.074 0.000 0.912 248 T HN 0.550 nan 8.240 nan 0.000 0.483 249 V N 5.130 125.082 119.914 0.064 0.000 2.357 249 V HA 0.355 4.475 4.120 0.000 0.000 0.284 249 V C 0.158 176.285 176.094 0.056 0.000 1.018 249 V CA -0.944 61.395 62.300 0.065 0.000 0.841 249 V CB 1.225 33.106 31.823 0.096 0.000 0.991 249 V HN 0.739 nan 8.190 nan 0.000 0.437 250 K N 5.587 126.003 120.400 0.026 0.000 2.201 250 K HA 0.695 5.015 4.320 0.000 0.000 0.278 250 K C -1.002 175.570 176.600 -0.046 0.000 1.027 250 K CA -0.353 55.930 56.287 -0.007 0.000 0.909 250 K CB 1.436 33.928 32.500 -0.013 0.000 1.062 250 K HN 0.512 nan 8.250 nan 0.000 0.465 251 L N 2.155 123.303 121.223 -0.125 0.000 2.342 251 L HA 0.449 4.790 4.340 0.000 0.000 0.271 251 L C -0.143 176.471 176.870 -0.427 0.000 1.008 251 L CA -0.924 53.761 54.840 -0.258 0.000 0.818 251 L CB 1.755 43.607 42.059 -0.346 0.000 1.296 251 L HN 0.492 nan 8.230 nan 0.000 0.427 252 E N 2.141 122.109 120.200 -0.386 0.000 2.218 252 E HA 0.368 4.718 4.350 0.000 0.000 0.263 252 E C -1.546 174.930 176.600 -0.207 0.000 0.879 252 E CA -0.460 55.759 56.400 -0.300 0.000 0.762 252 E CB 2.112 31.750 29.700 -0.104 0.000 1.166 252 E HN 0.199 nan 8.360 nan 0.000 0.415 253 F N 1.397 121.379 119.950 0.054 0.000 2.303 253 F HA 0.367 4.894 4.527 0.000 0.000 0.368 253 F C 0.932 176.838 175.800 0.177 0.000 1.105 253 F CA -1.221 56.859 58.000 0.133 0.000 1.153 253 F CB 0.609 39.618 39.000 0.015 0.000 1.362 253 F HN 0.356 nan 8.300 nan 0.000 0.511 254 A N 2.268 125.285 122.820 0.328 0.000 2.565 254 A HA 0.426 4.747 4.320 0.000 0.000 0.237 254 A C 1.042 178.732 177.584 0.176 0.000 1.053 254 A CA 0.462 52.596 52.037 0.162 0.000 0.755 254 A CB -0.256 18.770 19.000 0.043 0.000 0.980 254 A HN 0.871 nan 8.150 nan 0.000 0.506 255 G N 0.000 108.863 108.800 0.105 0.000 5.446 255 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 255 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 255 G CA 0.000 45.155 45.100 0.092 0.000 0.502 255 G HN 0.000 nan 8.290 nan 0.000 0.925