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 1ned_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HDVIAGDGQA TLGNTVMKGN VKKVRRLNDK VIAGFAGGTA DATA SEQUENCE DAFTLFELFE RKLEMHQXXX XXXGHLVKAA VELAKDWRTD XRRKLEALLA DATA SEQUENCE VADETXXXAS LIITGNGDVV QPELIAIGSG GPYAQAAARA LLENTELXXS DATA SEQUENCE AREIAEKALD IAGDICIYTN HFHTIEELSY KAEFHHHH 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.733 174.700 0.055 0.000 1.109 1 T CA 0.000 62.128 62.100 0.047 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 T N 10.010 124.586 114.554 0.037 0.000 3.041 2 T HA 0.685 nan 4.350 nan 0.000 0.321 2 T C -2.214 172.500 174.700 0.023 0.000 1.184 2 T CA 0.366 62.494 62.100 0.047 0.000 1.050 2 T CB 3.367 72.278 68.868 0.071 0.000 1.159 2 T HN 0.669 9.153 8.240 0.021 -0.232 0.469 3 I N 3.951 124.531 120.570 0.017 0.000 2.656 3 I HA 0.842 nan 4.170 nan 0.000 0.292 3 I C -2.202 173.921 176.117 0.010 0.000 1.144 3 I CA -0.962 60.339 61.300 0.001 0.000 1.038 3 I CB 4.168 42.155 38.000 -0.020 0.000 1.244 3 I HN 0.708 8.934 8.210 0.027 0.000 0.420 4 V N 0.815 120.730 119.914 0.002 0.000 3.074 4 V HA 1.007 nan 4.120 nan 0.000 0.314 4 V C -2.138 173.954 176.094 -0.002 0.000 1.117 4 V CA -3.400 58.901 62.300 0.002 0.000 1.014 4 V CB 3.041 34.862 31.823 -0.004 0.000 1.057 4 V HN 1.029 9.105 8.190 -0.006 0.110 0.438 5 S N -0.614 115.088 115.700 0.002 0.000 2.541 5 S HA 0.785 nan 4.470 nan 0.000 0.271 5 S C -1.575 173.030 174.600 0.009 0.000 1.133 5 S CA -1.611 56.590 58.200 0.003 0.000 0.876 5 S CB 2.085 65.289 63.200 0.006 0.000 1.105 5 S HN 0.144 8.458 8.310 0.006 0.000 0.470 6 V N 1.429 121.351 119.914 0.014 0.000 3.147 6 V HA 0.408 nan 4.120 nan 0.000 0.306 6 V C -2.347 173.774 176.094 0.045 0.000 1.209 6 V CA -1.046 61.269 62.300 0.025 0.000 1.023 6 V CB 4.227 36.062 31.823 0.021 0.000 1.059 6 V HN 0.373 8.570 8.190 0.012 0.000 0.435 7 R N 1.990 122.527 120.500 0.061 0.000 2.518 7 R HA 0.540 nan 4.340 nan 0.000 0.296 7 R C -1.309 175.054 176.300 0.105 0.000 1.080 7 R CA -0.027 56.133 56.100 0.100 0.000 0.922 7 R CB 2.226 32.585 30.300 0.099 0.000 1.184 7 R HN 0.381 8.682 8.270 0.052 0.000 0.445 8 R N 6.450 127.033 120.500 0.138 0.000 2.514 8 R HA 0.316 nan 4.340 nan 0.000 0.296 8 R C -0.767 175.629 176.300 0.160 0.000 1.012 8 R CA -1.153 55.016 56.100 0.116 0.000 0.897 8 R CB 2.473 32.825 30.300 0.086 0.000 1.184 8 R HN 0.731 9.111 8.270 0.183 0.000 0.440 9 N N 3.269 122.024 118.700 0.092 0.000 1.222 9 N HA -0.345 nan 4.740 nan 0.000 0.134 9 N C 0.080 175.579 175.510 -0.018 0.000 0.787 9 N CA 1.833 54.912 53.050 0.049 0.000 0.929 9 N CB -1.067 37.488 38.487 0.114 0.000 1.170 9 N HN 0.537 8.955 8.380 0.064 0.000 0.541 10 G N 0.485 109.220 108.800 -0.108 0.000 4.084 10 G HA2 0.108 nan 3.960 nan 0.000 0.293 10 G HA3 0.108 nan 3.960 nan 0.000 0.293 10 G C -1.031 173.679 174.900 -0.317 0.000 1.303 10 G CA 0.169 45.023 45.100 -0.409 0.000 1.289 10 G HN 0.359 8.640 8.290 -0.014 0.000 0.609 11 H N -1.689 117.595 119.070 0.356 0.000 3.854 11 H HA 0.332 nan 4.556 nan 0.000 0.264 11 H C -0.970 174.453 175.328 0.160 0.000 1.170 11 H CA -0.102 56.093 56.048 0.246 0.000 1.167 11 H CB 2.283 32.114 29.762 0.116 0.000 1.558 11 H HN -0.449 7.963 8.280 0.334 0.068 0.751 12 D N -2.762 117.653 120.400 0.025 0.000 3.726 12 D HA -0.410 nan 4.640 nan 0.000 0.232 12 D C -0.454 175.860 176.300 0.023 0.000 1.609 12 D CA 2.012 56.029 54.000 0.027 0.000 1.143 12 D CB 0.125 40.947 40.800 0.037 0.000 0.732 12 D HN -0.261 8.123 8.370 0.024 0.000 0.907 13 V N -1.443 118.480 119.914 0.015 0.000 3.260 13 V HA -0.448 nan 4.120 nan 0.000 0.256 13 V C 0.272 176.361 176.094 -0.009 0.000 2.270 13 V CA 2.102 64.404 62.300 0.003 0.000 2.102 13 V CB -0.584 31.241 31.823 0.005 0.000 1.192 13 V HN 0.080 8.283 8.190 0.021 0.000 0.467 14 I N 2.777 123.338 120.570 -0.014 0.000 2.499 14 I HA 0.683 nan 4.170 nan 0.000 0.288 14 I C -2.147 173.958 176.117 -0.020 0.000 1.048 14 I CA -0.908 60.384 61.300 -0.013 0.000 1.062 14 I CB 2.449 40.445 38.000 -0.007 0.000 1.238 14 I HN 0.336 8.537 8.210 -0.016 0.000 0.426 15 A N 6.330 129.134 122.820 -0.026 0.000 2.427 15 A HA 0.919 nan 4.320 nan 0.000 0.298 15 A C -2.296 175.275 177.584 -0.021 0.000 1.036 15 A CA -1.153 50.861 52.037 -0.037 0.000 0.701 15 A CB 3.614 22.568 19.000 -0.077 0.000 1.250 15 A HN 0.964 9.102 8.150 -0.021 0.000 0.412 16 G N 0.517 109.312 108.800 -0.010 0.000 2.680 16 G HA2 0.839 nan 3.960 nan 0.000 0.290 16 G HA3 0.839 nan 3.960 nan 0.000 0.290 16 G C -2.286 172.649 174.900 0.058 0.000 1.355 16 G CA -1.190 43.913 45.100 0.006 0.000 0.903 16 G HN 0.266 8.546 8.290 -0.017 0.000 0.474 17 D N -1.069 119.382 120.400 0.085 0.000 2.453 17 D HA 0.209 nan 4.640 nan 0.000 0.282 17 D C -0.187 176.227 176.300 0.190 0.000 1.222 17 D CA -1.156 52.922 54.000 0.130 0.000 1.079 17 D CB 1.841 42.702 40.800 0.101 0.000 1.128 17 D HN 0.054 8.458 8.370 0.056 0.000 0.568 18 G N -5.734 103.239 108.800 0.289 0.000 4.773 18 G HA2 0.084 nan 3.960 nan 0.000 0.269 18 G HA3 0.084 nan 3.960 nan 0.000 0.269 18 G C -1.376 173.588 174.900 0.107 0.000 0.992 18 G CA -0.380 44.892 45.100 0.286 0.000 0.775 18 G HN -0.033 8.551 8.290 0.273 -0.131 0.471 19 Q N 1.785 121.631 119.800 0.076 0.000 2.307 19 Q HA 0.129 nan 4.340 nan 0.000 0.259 19 Q C -1.152 174.864 176.000 0.027 0.000 0.998 19 Q CA -1.256 54.570 55.803 0.038 0.000 0.923 19 Q CB 0.742 29.505 28.738 0.040 0.000 1.196 19 Q HN -0.290 8.340 8.270 0.084 -0.309 0.416 20 A N 9.374 132.200 122.820 0.009 0.000 2.910 20 A HA 0.305 nan 4.320 nan 0.000 0.316 20 A C -2.227 175.355 177.584 -0.004 0.000 1.493 20 A CA -1.251 50.787 52.037 0.002 0.000 1.150 20 A CB -0.262 18.734 19.000 -0.006 0.000 1.159 20 A HN 0.998 9.046 8.150 -0.002 0.101 0.526 21 T N 3.235 117.785 114.554 -0.007 0.000 2.909 21 T HA 0.532 nan 4.350 nan 0.000 0.289 21 T C -1.240 173.429 174.700 -0.052 0.000 1.005 21 T CA -0.892 61.199 62.100 -0.015 0.000 1.084 21 T CB 0.687 69.553 68.868 -0.003 0.000 0.975 21 T HN -0.381 7.824 8.240 -0.007 0.031 0.509 22 L N 7.159 128.356 121.223 -0.042 0.000 2.580 22 L HA 0.503 nan 4.340 nan 0.000 0.266 22 L C -0.026 176.822 176.870 -0.036 0.000 0.955 22 L CA -0.053 54.758 54.840 -0.048 0.000 0.886 22 L CB 1.566 43.606 42.059 -0.031 0.000 1.263 22 L HN 0.513 8.632 8.230 -0.019 0.100 0.406 23 G N 7.116 115.886 108.800 -0.050 0.000 5.059 23 G HA2 -0.430 nan 3.960 nan 0.000 0.336 23 G HA3 -0.430 nan 3.960 nan 0.000 0.336 23 G C -0.794 174.109 174.900 0.005 0.000 1.364 23 G CA 2.114 47.200 45.100 -0.025 0.000 1.020 23 G HN 0.516 8.760 8.290 -0.076 0.000 0.807 24 N N 0.537 119.251 118.700 0.023 0.000 2.297 24 N HA 0.042 nan 4.740 nan 0.000 0.244 24 N C -1.549 173.986 175.510 0.042 0.000 1.412 24 N CA -0.130 52.954 53.050 0.057 0.000 0.837 24 N CB 1.402 39.922 38.487 0.055 0.000 1.336 24 N HN -0.080 8.286 8.380 0.011 0.020 0.508 25 T N -0.730 113.839 114.554 0.026 0.000 2.916 25 T HA 0.346 nan 4.350 nan 0.000 0.298 25 T C -1.684 173.023 174.700 0.012 0.000 1.031 25 T CA -0.411 61.699 62.100 0.017 0.000 0.993 25 T CB 2.832 71.704 68.868 0.006 0.000 1.045 25 T HN 0.007 8.140 8.240 0.016 0.116 0.454 26 V N 6.909 126.831 119.914 0.012 0.000 2.408 26 V HA 0.361 nan 4.120 nan 0.000 0.267 26 V C 0.589 176.679 176.094 -0.006 0.000 1.047 26 V CA 0.173 62.476 62.300 0.006 0.000 0.937 26 V CB -0.734 31.093 31.823 0.006 0.000 0.999 26 V HN 0.619 8.817 8.190 0.014 0.000 0.472 27 M N 5.829 125.422 119.600 -0.012 0.000 2.388 27 M HA 0.044 nan 4.480 nan 0.000 0.265 27 M C -0.242 176.043 176.300 -0.025 0.000 1.088 27 M CA 1.993 57.283 55.300 -0.017 0.000 1.134 27 M CB 1.143 33.732 32.600 -0.018 0.000 1.384 27 M HN 0.989 9.182 8.290 -0.011 0.091 0.447 28 K N -1.623 118.760 120.400 -0.028 0.000 2.579 28 K HA 0.279 nan 4.320 nan 0.000 0.284 28 K C -1.898 174.669 176.600 -0.054 0.000 0.990 28 K CA -0.320 55.939 56.287 -0.047 0.000 0.880 28 K CB 3.394 35.866 32.500 -0.047 0.000 1.488 28 K HN -0.705 7.532 8.250 -0.021 0.000 0.425 29 G N -0.329 108.411 108.800 -0.100 0.000 4.341 29 G HA2 0.150 nan 3.960 nan 0.000 0.251 29 G HA3 0.150 nan 3.960 nan 0.000 0.251 29 G C -1.610 173.110 174.900 -0.299 0.000 1.036 29 G CA 0.464 45.495 45.100 -0.115 0.000 0.708 29 G HN 0.228 8.442 8.290 -0.126 0.000 0.510 30 N N -1.992 116.486 118.700 -0.370 0.000 2.381 30 N HA -0.090 nan 4.740 nan 0.000 0.248 30 N C -0.953 174.388 175.510 -0.283 0.000 1.430 30 N CA -0.098 52.405 53.050 -0.911 0.000 0.993 30 N CB 0.554 38.458 38.487 -0.972 0.000 1.352 30 N HN -0.556 7.710 8.380 -0.190 0.000 0.520 31 V N -3.703 116.212 119.914 0.002 0.000 2.555 31 V HA 0.141 nan 4.120 nan 0.000 0.286 31 V C -0.056 176.211 176.094 0.288 0.000 1.044 31 V CA -0.626 61.756 62.300 0.136 0.000 1.026 31 V CB 0.347 32.243 31.823 0.121 0.000 0.981 31 V HN -0.521 7.561 8.190 -0.004 0.106 0.480 32 K N 5.481 126.060 120.400 0.298 0.000 2.262 32 K HA 0.055 nan 4.320 nan 0.000 0.288 32 K C -0.547 176.227 176.600 0.290 0.000 1.090 32 K CA -0.311 56.159 56.287 0.305 0.000 0.918 32 K CB -0.872 31.802 32.500 0.291 0.000 1.139 32 K HN 0.276 8.680 8.250 0.257 0.000 0.462 33 K N 3.031 123.483 120.400 0.087 0.000 2.361 33 K HA -0.096 nan 4.320 nan 0.000 0.196 33 K C -1.421 175.077 176.600 -0.170 0.000 1.039 33 K CA 1.392 57.470 56.287 -0.349 0.000 1.001 33 K CB 0.941 33.139 32.500 -0.503 0.000 0.795 33 K HN -0.025 8.281 8.250 0.094 0.000 0.495 34 V N -3.262 116.686 119.914 0.056 0.000 2.513 34 V HA 0.528 nan 4.120 nan 0.000 0.299 34 V C -0.863 175.316 176.094 0.142 0.000 1.035 34 V CA -1.654 60.702 62.300 0.094 0.000 0.889 34 V CB 0.597 32.436 31.823 0.026 0.000 0.988 34 V HN -0.665 7.524 8.190 0.073 0.044 0.440 35 R N 4.781 125.340 120.500 0.099 0.000 2.762 35 R HA 0.592 nan 4.340 nan 0.000 0.271 35 R C -2.457 173.791 176.300 -0.086 0.000 1.038 35 R CA -1.361 54.760 56.100 0.034 0.000 0.906 35 R CB 3.434 33.783 30.300 0.082 0.000 1.259 35 R HN 1.003 9.316 8.270 0.071 0.000 0.457 36 R N -1.444 118.994 120.500 -0.103 0.000 2.740 36 R HA 0.803 nan 4.340 nan 0.000 0.282 36 R C -0.585 175.616 176.300 -0.165 0.000 0.969 36 R CA -1.016 55.008 56.100 -0.127 0.000 0.918 36 R CB 2.262 32.520 30.300 -0.070 0.000 1.175 36 R HN 0.069 8.296 8.270 -0.071 0.000 0.464 37 L N 1.798 122.928 121.223 -0.156 0.000 2.324 37 L HA 0.309 nan 4.340 nan 0.000 0.274 37 L C -0.382 176.445 176.870 -0.073 0.000 1.012 37 L CA -1.166 53.597 54.840 -0.130 0.000 0.859 37 L CB 1.158 43.153 42.059 -0.107 0.000 1.224 37 L HN 0.968 9.119 8.230 -0.130 0.000 0.429 38 N N 6.257 124.930 118.700 -0.044 0.000 2.695 38 N HA -0.313 nan 4.740 nan 0.000 0.315 38 N C -0.123 175.369 175.510 -0.030 0.000 1.166 38 N CA 1.279 54.308 53.050 -0.035 0.000 1.166 38 N CB -0.848 37.623 38.487 -0.028 0.000 1.407 38 N HN 0.508 8.857 8.380 -0.051 0.000 0.529 39 D N -3.730 116.649 120.400 -0.035 0.000 2.772 39 D HA -0.300 nan 4.640 nan 0.000 0.233 39 D C -0.883 175.399 176.300 -0.030 0.000 1.143 39 D CA 1.708 55.690 54.000 -0.030 0.000 0.700 39 D CB -1.794 38.995 40.800 -0.019 0.000 1.076 39 D HN 0.247 8.591 8.370 -0.043 0.000 0.430 40 K N -3.276 117.104 120.400 -0.033 0.000 2.424 40 K HA 0.106 nan 4.320 nan 0.000 0.198 40 K C -1.476 175.100 176.600 -0.041 0.000 1.190 40 K CA 0.264 56.532 56.287 -0.032 0.000 0.935 40 K CB 1.770 34.257 32.500 -0.021 0.000 1.087 40 K HN -0.503 7.704 8.250 -0.035 0.022 0.524 41 V N -1.346 118.549 119.914 -0.033 0.000 2.604 41 V HA 0.561 nan 4.120 nan 0.000 0.305 41 V C -1.218 174.845 176.094 -0.052 0.000 1.043 41 V CA -1.749 60.537 62.300 -0.023 0.000 0.888 41 V CB 1.764 33.612 31.823 0.041 0.000 0.995 41 V HN -0.937 7.233 8.190 -0.034 0.000 0.429 42 I N 2.645 123.179 120.570 -0.060 0.000 2.822 42 I HA 1.045 nan 4.170 nan 0.000 0.312 42 I C -1.891 174.172 176.117 -0.091 0.000 1.011 42 I CA -2.137 59.115 61.300 -0.079 0.000 1.105 42 I CB 2.190 40.155 38.000 -0.059 0.000 1.291 42 I HN 0.865 9.044 8.210 -0.052 0.000 0.474 43 A N -0.226 122.526 122.820 -0.114 0.000 2.601 43 A HA 0.830 nan 4.320 nan 0.000 0.291 43 A C -2.469 175.155 177.584 0.066 0.000 1.075 43 A CA -0.547 51.450 52.037 -0.068 0.000 0.671 43 A CB 3.594 22.442 19.000 -0.254 0.000 1.277 43 A HN 0.792 8.873 8.150 -0.116 0.000 0.417 44 G N -2.619 106.311 108.800 0.217 0.000 2.682 44 G HA2 1.026 nan 3.960 nan 0.000 0.300 44 G HA3 1.026 nan 3.960 nan 0.000 0.300 44 G C -3.133 171.975 174.900 0.347 0.000 1.391 44 G CA -0.524 44.707 45.100 0.219 0.000 0.990 44 G HN 0.581 8.906 8.290 0.227 0.101 0.501 45 F N 0.112 120.220 119.950 0.263 0.000 2.561 45 F HA 1.047 nan 4.527 nan 0.000 0.321 45 F C -2.264 173.585 175.800 0.081 0.000 1.065 45 F CA -3.498 54.567 58.000 0.108 0.000 0.934 45 F CB 3.313 42.265 39.000 -0.080 0.000 1.215 45 F HN 0.412 8.607 8.300 -0.174 0.000 0.471 46 A N 1.128 124.045 122.820 0.162 0.000 2.304 46 A HA 0.520 nan 4.320 nan 0.000 0.314 46 A C -1.473 176.254 177.584 0.238 0.000 1.187 46 A CA -1.450 50.631 52.037 0.073 0.000 0.810 46 A CB 1.599 20.637 19.000 0.063 0.000 1.183 46 A HN 0.574 8.879 8.150 0.260 0.000 0.487 47 G N 2.538 111.478 108.800 0.235 0.000 2.217 47 G HA2 -0.192 nan 3.960 nan 0.000 0.173 47 G HA3 -0.192 nan 3.960 nan 0.000 0.173 47 G C -1.441 173.618 174.900 0.264 0.000 1.324 47 G CA -0.497 44.732 45.100 0.216 0.000 1.225 47 G HN 0.018 8.392 8.290 0.139 0.000 0.494 48 G N 1.866 110.740 108.800 0.124 0.000 2.384 48 G HA2 0.444 nan 3.960 nan 0.000 0.316 48 G HA3 0.444 nan 3.960 nan 0.000 0.316 48 G C 0.691 175.471 174.900 -0.199 0.000 1.160 48 G CA -1.148 43.959 45.100 0.012 0.000 0.936 48 G HN 0.216 8.556 8.290 0.083 0.000 0.455 49 T N 4.576 118.970 114.554 -0.267 0.000 2.780 49 T HA -0.608 nan 4.350 nan 0.000 0.255 49 T C 1.585 175.831 174.700 -0.756 0.000 1.065 49 T CA 3.587 65.298 62.100 -0.649 0.000 1.155 49 T CB -0.568 67.984 68.868 -0.526 0.000 0.837 49 T HN 0.704 8.910 8.240 -0.056 0.000 0.479 50 A N 2.579 125.125 122.820 -0.456 0.000 1.827 50 A HA -0.338 nan 4.320 nan 0.000 0.215 50 A C 2.263 179.706 177.584 -0.234 0.000 1.212 50 A CA 2.978 54.829 52.037 -0.310 0.000 0.624 50 A CB -0.782 18.108 19.000 -0.185 0.000 0.853 50 A HN 0.158 8.077 8.150 -0.341 0.027 0.450 51 D N -0.558 119.722 120.400 -0.200 0.000 2.157 51 D HA -0.454 nan 4.640 nan 0.000 0.191 51 D C 2.148 178.267 176.300 -0.303 0.000 1.004 51 D CA 3.059 56.950 54.000 -0.182 0.000 0.854 51 D CB -0.758 39.979 40.800 -0.105 0.000 0.936 51 D HN -0.299 7.966 8.370 -0.175 0.000 0.446 52 A N -0.353 122.198 122.820 -0.448 0.000 1.849 52 A HA -0.321 nan 4.320 nan 0.000 0.217 52 A C 2.182 179.483 177.584 -0.471 0.000 1.202 52 A CA 3.082 54.675 52.037 -0.739 0.000 0.629 52 A CB -0.643 17.570 19.000 -1.313 0.000 0.834 52 A HN -0.709 7.169 8.150 -0.443 0.006 0.447 53 F N -2.636 117.028 119.950 -0.476 0.000 2.115 53 F HA -0.427 nan 4.527 nan 0.000 0.300 53 F C 2.511 178.225 175.800 -0.143 0.000 1.092 53 F CA 1.426 59.311 58.000 -0.192 0.000 1.245 53 F CB -1.093 37.830 39.000 -0.129 0.000 0.995 53 F HN 0.261 8.546 8.300 -0.025 0.000 0.481 54 T N 2.371 116.932 114.554 0.011 0.000 2.684 54 T HA -0.413 nan 4.350 nan 0.000 0.267 54 T C 2.093 176.726 174.700 -0.112 0.000 1.036 54 T CA 4.378 66.447 62.100 -0.051 0.000 1.148 54 T CB -0.441 68.373 68.868 -0.089 0.000 0.863 54 T HN 0.199 8.433 8.240 -0.005 0.003 0.436 55 L N 1.698 122.768 121.223 -0.255 0.000 2.005 55 L HA -0.401 nan 4.340 nan 0.000 0.207 55 L C 1.871 178.709 176.870 -0.053 0.000 1.072 55 L CA 3.956 58.591 54.840 -0.342 0.000 0.744 55 L CB -0.195 41.442 42.059 -0.704 0.000 0.895 55 L HN 0.202 8.176 8.230 -0.310 0.069 0.433 56 F N -1.563 118.336 119.950 -0.084 0.000 2.091 56 F HA -0.514 nan 4.527 nan 0.000 0.299 56 F C 2.536 178.358 175.800 0.037 0.000 1.103 56 F CA 2.046 60.050 58.000 0.008 0.000 1.228 56 F CB -1.316 37.644 39.000 -0.067 0.000 0.984 56 F HN 0.592 8.625 8.300 -0.258 0.112 0.477 57 E N -0.591 119.703 120.200 0.156 0.000 2.005 57 E HA -0.445 nan 4.350 nan 0.000 0.198 57 E C 2.373 179.003 176.600 0.050 0.000 1.010 57 E CA 3.031 59.464 56.400 0.055 0.000 0.825 57 E CB -0.121 29.584 29.700 0.009 0.000 0.769 57 E HN -0.238 8.194 8.360 0.120 0.000 0.456 58 L N -0.530 120.715 121.223 0.036 0.000 2.051 58 L HA -0.387 nan 4.340 nan 0.000 0.214 58 L C 1.672 178.577 176.870 0.059 0.000 1.076 58 L CA 3.125 57.980 54.840 0.025 0.000 0.758 58 L CB -0.335 41.721 42.059 -0.004 0.000 0.890 58 L HN -0.305 7.936 8.230 0.017 0.000 0.433 59 F N -0.233 119.714 119.950 -0.006 0.000 2.146 59 F HA -0.415 nan 4.527 nan 0.000 0.298 59 F C 1.722 177.543 175.800 0.035 0.000 1.096 59 F CA 3.377 61.394 58.000 0.028 0.000 1.275 59 F CB 0.035 39.073 39.000 0.064 0.000 1.008 59 F HN 0.495 8.820 8.300 0.247 0.124 0.480 60 E N -0.546 119.568 120.200 -0.145 0.000 2.268 60 E HA -0.431 nan 4.350 nan 0.000 0.195 60 E C 2.134 178.610 176.600 -0.207 0.000 0.995 60 E CA 2.747 59.006 56.400 -0.236 0.000 0.836 60 E CB -0.131 29.534 29.700 -0.058 0.000 0.763 60 E HN 0.317 8.561 8.360 0.128 0.193 0.491 61 R N 0.115 120.533 120.500 -0.137 0.000 2.057 61 R HA -0.259 nan 4.340 nan 0.000 0.229 61 R C 2.283 178.504 176.300 -0.131 0.000 1.136 61 R CA 3.491 59.528 56.100 -0.104 0.000 0.952 61 R CB -0.107 30.158 30.300 -0.058 0.000 0.848 61 R HN 0.145 8.225 8.270 -0.089 0.136 0.430 62 K N -1.131 119.192 120.400 -0.129 0.000 2.360 62 K HA -0.262 nan 4.320 nan 0.000 0.201 62 K C 2.377 178.930 176.600 -0.078 0.000 1.046 62 K CA 1.954 58.206 56.287 -0.060 0.000 0.945 62 K CB -0.921 31.585 32.500 0.010 0.000 0.750 62 K HN -0.046 8.137 8.250 -0.112 0.000 0.464 63 L N 0.018 121.061 121.223 -0.300 0.000 1.993 63 L HA -0.267 nan 4.340 nan 0.000 0.206 63 L C 1.722 178.516 176.870 -0.127 0.000 1.074 63 L CA 3.083 57.747 54.840 -0.293 0.000 0.746 63 L CB -0.255 41.538 42.059 -0.442 0.000 0.896 63 L HN -0.098 7.806 8.230 -0.376 0.099 0.435 64 E N -0.657 119.463 120.200 -0.133 0.000 2.118 64 E HA -0.431 nan 4.350 nan 0.000 0.195 64 E C 2.797 179.329 176.600 -0.112 0.000 0.992 64 E CA 2.655 58.998 56.400 -0.096 0.000 0.804 64 E CB -0.518 29.128 29.700 -0.090 0.000 0.741 64 E HN -0.272 7.992 8.360 -0.160 0.000 0.458 65 M N 0.040 119.537 119.600 -0.172 0.000 2.748 65 M HA -0.236 nan 4.480 nan 0.000 0.241 65 M C -0.069 175.881 176.300 -0.583 0.000 1.080 65 M CA 1.832 56.938 55.300 -0.324 0.000 1.068 65 M CB -0.013 32.374 32.600 -0.354 0.000 1.536 65 M HN -0.270 7.915 8.290 -0.159 0.009 0.540 66 H N -3.296 115.745 119.070 -0.047 0.000 3.234 66 H HA 0.246 nan 4.556 nan 0.000 0.253 66 H C -1.743 173.590 175.328 0.009 0.000 1.171 66 H CA -0.498 55.541 56.048 -0.015 0.000 0.990 66 H CB 0.983 30.730 29.762 -0.024 0.000 2.344 66 H HN -0.113 7.925 8.280 -0.058 0.207 0.713 75 H N 5.214 124.301 119.070 0.028 0.000 3.092 75 H HA 0.253 nan 4.556 nan 0.000 0.263 75 H C -0.110 175.236 175.328 0.030 0.000 1.611 75 H CA -3.036 53.028 56.048 0.026 0.000 1.457 75 H CB -1.063 28.711 29.762 0.019 0.000 1.731 75 H HN -0.347 8.067 8.280 0.222 0.000 0.532 76 L N 6.534 127.918 121.223 0.269 0.000 1.997 76 L HA -0.505 nan 4.340 nan 0.000 0.227 76 L C 0.631 177.614 176.870 0.188 0.000 1.087 76 L CA 3.597 58.572 54.840 0.225 0.000 0.797 76 L CB -0.459 41.717 42.059 0.196 0.000 0.902 76 L HN -0.297 8.030 8.230 0.221 0.036 0.441 77 V N -3.652 116.363 119.914 0.169 0.000 2.223 77 V HA -0.608 nan 4.120 nan 0.000 0.253 77 V C 2.221 178.238 176.094 -0.129 0.000 1.061 77 V CA 3.865 66.177 62.300 0.021 0.000 1.035 77 V CB -0.986 30.844 31.823 0.011 0.000 0.653 77 V HN 0.110 8.476 8.190 0.294 0.000 0.454 78 K N -0.535 119.586 120.400 -0.465 0.000 2.001 78 K HA -0.457 nan 4.320 nan 0.000 0.214 78 K C 1.680 178.118 176.600 -0.270 0.000 1.050 78 K CA 2.916 58.921 56.287 -0.469 0.000 0.934 78 K CB -0.597 31.465 32.500 -0.730 0.000 0.718 78 K HN -0.631 7.083 8.250 -0.893 0.000 0.443 79 A N -1.728 120.993 122.820 -0.165 0.000 1.896 79 A HA -0.408 nan 4.320 nan 0.000 0.220 79 A C 2.002 179.730 177.584 0.240 0.000 1.206 79 A CA 3.123 55.127 52.037 -0.055 0.000 0.647 79 A CB -1.097 17.759 19.000 -0.240 0.000 0.828 79 A HN -0.336 7.720 8.150 -0.155 0.000 0.455 80 A N -2.783 120.341 122.820 0.507 0.000 1.865 80 A HA -0.358 nan 4.320 nan 0.000 0.217 80 A C 2.003 179.726 177.584 0.233 0.000 1.191 80 A CA 3.291 55.618 52.037 0.483 0.000 0.623 80 A CB -0.599 18.547 19.000 0.243 0.000 0.826 80 A HN 0.012 8.397 8.150 0.383 -0.006 0.444 81 V N -0.756 119.217 119.914 0.098 0.000 2.255 81 V HA -0.548 nan 4.120 nan 0.000 0.247 81 V C 2.315 178.448 176.094 0.064 0.000 1.051 81 V CA 4.335 66.662 62.300 0.045 0.000 1.018 81 V CB -1.114 30.686 31.823 -0.040 0.000 0.641 81 V HN 0.418 8.465 8.190 0.057 0.178 0.445 82 E N -0.604 119.613 120.200 0.027 0.000 2.070 82 E HA -0.362 nan 4.350 nan 0.000 0.197 82 E C 1.935 178.617 176.600 0.137 0.000 1.004 82 E CA 2.875 59.313 56.400 0.063 0.000 0.805 82 E CB -0.248 29.494 29.700 0.070 0.000 0.744 82 E HN 0.113 8.340 8.360 -0.035 0.111 0.451 83 L N -0.755 120.590 121.223 0.202 0.000 1.970 83 L HA -0.398 nan 4.340 nan 0.000 0.212 83 L C 1.530 178.567 176.870 0.279 0.000 1.071 83 L CA 3.544 58.535 54.840 0.253 0.000 0.751 83 L CB -0.438 41.866 42.059 0.408 0.000 0.889 83 L HN -0.107 8.257 8.230 0.221 -0.001 0.432 84 A N -2.439 120.558 122.820 0.296 0.000 1.997 84 A HA -0.478 nan 4.320 nan 0.000 0.221 84 A C 1.963 179.683 177.584 0.226 0.000 1.172 84 A CA 3.177 55.407 52.037 0.322 0.000 0.645 84 A CB -1.155 17.964 19.000 0.198 0.000 0.813 84 A HN 0.174 8.482 8.150 0.263 0.000 0.454 85 K N -1.091 119.407 120.400 0.163 0.000 1.963 85 K HA -0.359 nan 4.320 nan 0.000 0.216 85 K C 2.454 179.140 176.600 0.143 0.000 1.045 85 K CA 3.324 59.679 56.287 0.115 0.000 0.954 85 K CB -0.039 32.512 32.500 0.084 0.000 0.732 85 K HN -0.403 7.834 8.250 0.155 0.105 0.442 86 D N -0.609 119.882 120.400 0.151 0.000 2.170 86 D HA -0.326 nan 4.640 nan 0.000 0.193 86 D C 2.630 179.061 176.300 0.219 0.000 1.004 86 D CA 3.716 57.804 54.000 0.147 0.000 0.860 86 D CB -0.414 40.458 40.800 0.121 0.000 0.931 86 D HN -0.467 7.988 8.370 0.142 0.000 0.448 87 W N 0.785 122.106 121.300 0.035 0.000 2.322 87 W HA -0.295 nan 4.660 nan 0.000 0.326 87 W C 0.790 177.317 176.519 0.014 0.000 1.224 87 W CA 2.122 59.481 57.345 0.024 0.000 1.257 87 W CB -0.255 29.220 29.460 0.025 0.000 1.174 87 W HN 0.117 8.508 8.180 0.371 0.011 0.460 88 R N -1.947 118.623 120.500 0.118 0.000 2.535 88 R HA 0.019 nan 4.340 nan 0.000 0.233 88 R C -0.478 175.833 176.300 0.019 0.000 1.202 88 R CA -0.219 55.853 56.100 -0.046 0.000 1.205 88 R CB -0.608 29.628 30.300 -0.107 0.000 1.153 88 R HN -0.309 8.067 8.270 0.176 0.000 0.512 89 T N -0.497 114.102 114.554 0.076 0.000 3.066 89 T HA 0.181 nan 4.350 nan 0.000 0.176 89 T C -0.294 174.441 174.700 0.059 0.000 0.826 89 T CA 0.481 62.618 62.100 0.060 0.000 1.280 89 T CB 0.981 69.891 68.868 0.070 0.000 2.214 89 T HN -0.442 7.649 8.240 0.130 0.227 0.399 93 R N -1.379 119.210 120.500 0.149 0.000 3.004 93 R HA -0.264 nan 4.340 nan 0.000 0.465 93 R C 0.396 176.734 176.300 0.064 0.000 0.527 93 R CA 1.596 57.741 56.100 0.076 0.000 1.419 93 R CB -1.070 29.251 30.300 0.035 0.000 2.058 93 R HN 0.516 8.858 8.270 0.119 0.000 0.353 94 K N -1.405 119.049 120.400 0.090 0.000 2.168 94 K HA -0.081 nan 4.320 nan 0.000 0.201 94 K C -0.137 176.520 176.600 0.095 0.000 1.049 94 K CA 0.539 56.867 56.287 0.067 0.000 0.974 94 K CB 0.299 32.828 32.500 0.048 0.000 0.792 94 K HN 0.018 8.330 8.250 0.104 0.000 0.463 95 L N 0.528 121.841 121.223 0.150 0.000 2.462 95 L HA -0.139 nan 4.340 nan 0.000 0.272 95 L C -1.102 175.946 176.870 0.296 0.000 1.166 95 L CA 0.255 55.197 54.840 0.169 0.000 0.880 95 L CB 0.230 42.368 42.059 0.132 0.000 1.142 95 L HN -0.505 7.734 8.230 0.164 0.089 0.473 96 E N 3.882 124.204 120.200 0.203 0.000 2.238 96 E HA 0.430 nan 4.350 nan 0.000 0.267 96 E C -2.126 174.617 176.600 0.238 0.000 0.887 96 E CA -1.261 55.267 56.400 0.213 0.000 0.769 96 E CB 3.367 33.111 29.700 0.073 0.000 1.187 96 E HN -0.318 8.265 8.360 0.128 -0.146 0.416 97 A N 1.241 124.257 122.820 0.328 0.000 2.375 97 A HA 0.533 nan 4.320 nan 0.000 0.299 97 A C -2.916 174.873 177.584 0.341 0.000 1.044 97 A CA -0.075 52.137 52.037 0.292 0.000 0.585 97 A CB 1.786 20.930 19.000 0.241 0.000 1.438 97 A HN 0.219 8.564 8.150 0.324 0.000 0.574 98 L N -2.839 118.558 121.223 0.291 0.000 2.464 98 L HA 0.666 nan 4.340 nan 0.000 0.266 98 L C -1.991 175.018 176.870 0.231 0.000 0.965 98 L CA -0.629 54.360 54.840 0.249 0.000 0.833 98 L CB 4.010 46.148 42.059 0.132 0.000 1.296 98 L HN -0.230 8.154 8.230 0.257 0.000 0.405 99 L N 2.531 123.891 121.223 0.229 0.000 2.325 99 L HA 0.651 nan 4.340 nan 0.000 0.281 99 L C -1.740 175.207 176.870 0.127 0.000 1.004 99 L CA -1.010 53.938 54.840 0.181 0.000 0.823 99 L CB 1.951 44.075 42.059 0.108 0.000 1.236 99 L HN 0.987 9.275 8.230 0.277 0.109 0.415 100 A N 5.659 128.559 122.820 0.132 0.000 2.249 100 A HA 0.678 nan 4.320 nan 0.000 0.314 100 A C -1.914 175.702 177.584 0.054 0.000 1.290 100 A CA -1.151 50.930 52.037 0.074 0.000 0.893 100 A CB 0.928 19.966 19.000 0.063 0.000 1.165 100 A HN 1.195 9.347 8.150 0.188 0.110 0.530 101 V N 2.614 122.531 119.914 0.005 0.000 2.876 101 V HA 0.844 nan 4.120 nan 0.000 0.312 101 V C -2.052 174.038 176.094 -0.006 0.000 1.085 101 V CA -1.540 60.743 62.300 -0.028 0.000 0.945 101 V CB 3.499 35.251 31.823 -0.119 0.000 1.017 101 V HN 0.428 8.621 8.190 0.005 0.000 0.428 102 A N 2.418 125.232 122.820 -0.010 0.000 2.599 102 A HA 0.944 nan 4.320 nan 0.000 0.290 102 A C -3.073 174.486 177.584 -0.043 0.000 1.101 102 A CA -0.664 51.362 52.037 -0.019 0.000 0.674 102 A CB 3.162 22.143 19.000 -0.032 0.000 1.277 102 A HN 0.834 8.972 8.150 -0.019 0.000 0.419 103 D N -1.925 118.425 120.400 -0.083 0.000 3.024 103 D HA 0.121 nan 4.640 nan 0.000 0.354 103 D C -0.436 175.721 176.300 -0.238 0.000 1.431 103 D CA -0.485 53.428 54.000 -0.145 0.000 0.842 103 D CB 0.538 41.301 40.800 -0.061 0.000 1.437 103 D HN 0.144 8.469 8.370 -0.075 0.000 0.507 104 E N -0.704 119.336 120.200 -0.266 0.000 2.097 104 E HA -0.420 nan 4.350 nan 0.000 0.196 104 E C 0.407 177.014 176.600 0.012 0.000 1.000 104 E CA 2.263 58.541 56.400 -0.204 0.000 0.804 104 E CB 0.045 29.773 29.700 0.047 0.000 0.740 104 E HN 0.505 8.742 8.360 -0.205 0.000 0.454 110 S N -1.312 114.405 115.700 0.030 0.000 2.536 110 S HA 0.977 nan 4.470 nan 0.000 0.287 110 S C -1.173 173.444 174.600 0.029 0.000 1.101 110 S CA -0.349 57.864 58.200 0.022 0.000 0.950 110 S CB 2.205 65.414 63.200 0.015 0.000 1.056 110 S HN 0.007 8.470 8.310 0.036 -0.132 0.481 111 L N -1.557 119.681 121.223 0.025 0.000 2.592 111 L HA 0.459 nan 4.340 nan 0.000 0.258 111 L C -1.687 175.198 176.870 0.025 0.000 0.926 111 L CA -0.321 54.536 54.840 0.027 0.000 0.885 111 L CB 2.326 44.407 42.059 0.036 0.000 1.380 111 L HN 1.057 9.189 8.230 0.018 0.109 0.415 112 I N 2.208 122.798 120.570 0.032 0.000 2.474 112 I HA 0.314 nan 4.170 nan 0.000 0.287 112 I C -0.979 175.173 176.117 0.059 0.000 1.048 112 I CA 0.650 61.977 61.300 0.045 0.000 1.383 112 I CB 1.154 39.175 38.000 0.034 0.000 1.412 112 I HN 0.855 8.984 8.210 0.029 0.099 0.531 113 I N 6.441 127.074 120.570 0.105 0.000 2.447 113 I HA 0.528 nan 4.170 nan 0.000 0.287 113 I C -1.418 174.836 176.117 0.228 0.000 1.023 113 I CA -1.464 59.942 61.300 0.177 0.000 1.083 113 I CB 2.000 40.138 38.000 0.230 0.000 1.245 113 I HN 0.757 8.934 8.210 0.118 0.104 0.434 114 T N 3.788 118.340 114.554 -0.003 0.000 2.945 114 T HA 0.652 nan 4.350 nan 0.000 0.286 114 T C 0.970 175.062 174.700 -1.013 0.000 1.025 114 T CA -2.652 59.280 62.100 -0.279 0.000 1.039 114 T CB 2.784 71.527 68.868 -0.210 0.000 1.068 114 T HN 0.401 8.632 8.240 -0.014 0.000 0.497 115 G N 3.436 111.276 108.800 -1.599 0.000 2.408 115 G HA2 -0.321 nan 3.960 nan 0.000 0.217 115 G HA3 -0.321 nan 3.960 nan 0.000 0.217 115 G C -0.515 173.710 174.900 -1.125 0.000 1.150 115 G CA 1.499 45.131 45.100 -2.446 0.000 0.776 115 G HN -0.049 7.671 8.290 -0.949 0.000 0.542 116 N N 0.552 118.882 118.700 -0.617 0.000 2.184 116 N HA -0.248 nan 4.740 nan 0.000 0.190 116 N C 0.121 175.470 175.510 -0.267 0.000 1.011 116 N CA 1.153 54.000 53.050 -0.337 0.000 0.867 116 N CB 0.534 38.886 38.487 -0.225 0.000 0.993 116 N HN -0.211 7.807 8.380 -0.572 0.019 0.433 117 G N -2.654 105.975 108.800 -0.285 0.000 2.607 117 G HA2 -0.303 nan 3.960 nan 0.000 0.613 117 G HA3 -0.303 nan 3.960 nan 0.000 0.613 117 G C -2.058 172.783 174.900 -0.099 0.000 1.099 117 G CA -0.228 44.782 45.100 -0.149 0.000 1.280 117 G HN -0.726 7.304 8.290 -0.382 0.031 0.573 118 D N 1.229 121.583 120.400 -0.076 0.000 2.521 118 D HA 0.030 nan 4.640 nan 0.000 0.195 118 D C -2.093 174.205 176.300 -0.003 0.000 1.286 118 D CA 0.304 54.280 54.000 -0.041 0.000 0.854 118 D CB 3.971 44.736 40.800 -0.059 0.000 1.723 118 D HN -0.287 8.037 8.370 -0.077 0.000 0.550 119 V N 2.760 122.684 119.914 0.016 0.000 2.417 119 V HA 0.758 nan 4.120 nan 0.000 0.291 119 V C -0.839 175.268 176.094 0.023 0.000 1.024 119 V CA -1.697 60.625 62.300 0.037 0.000 0.861 119 V CB 1.564 33.417 31.823 0.050 0.000 0.985 119 V HN 0.063 8.259 8.190 0.010 0.000 0.436 120 V N 7.196 127.125 119.914 0.025 0.000 2.686 120 V HA 0.390 nan 4.120 nan 0.000 0.306 120 V C -1.721 174.387 176.094 0.023 0.000 1.065 120 V CA -0.929 61.382 62.300 0.019 0.000 0.894 120 V CB 4.026 35.856 31.823 0.010 0.000 1.004 120 V HN 1.110 9.211 8.190 0.031 0.108 0.424 121 Q N 5.900 125.714 119.800 0.023 0.000 2.331 121 Q HA 0.509 nan 4.340 nan 0.000 0.257 121 Q C -1.765 174.247 176.000 0.019 0.000 0.957 121 Q CA -2.822 52.996 55.803 0.025 0.000 0.923 121 Q CB -0.652 28.104 28.738 0.030 0.000 1.212 121 Q HN 0.289 8.572 8.270 0.020 0.000 0.443 122 P HA -0.031 nan 4.420 nan 0.000 0.274 122 P C 0.308 177.616 177.300 0.013 0.000 1.264 122 P CA -0.699 62.409 63.100 0.013 0.000 0.795 122 P CB 0.715 32.423 31.700 0.013 0.000 1.064 123 E N -2.390 117.816 120.200 0.010 0.000 2.418 123 E HA -0.213 nan 4.350 nan 0.000 0.197 123 E C -0.669 175.939 176.600 0.013 0.000 1.026 123 E CA 1.565 57.971 56.400 0.010 0.000 0.862 123 E CB 0.328 30.031 29.700 0.005 0.000 0.799 123 E HN 0.344 8.708 8.360 0.007 0.000 0.518 124 L N -3.704 117.530 121.223 0.019 0.000 1.872 124 L HA -0.307 nan 4.340 nan 0.000 0.680 124 L C -1.962 174.916 176.870 0.013 0.000 1.061 124 L CA 0.135 54.984 54.840 0.015 0.000 1.398 124 L CB -0.957 41.109 42.059 0.013 0.000 2.202 124 L HN -0.507 7.932 8.230 0.018 -0.197 1.010 125 I N 4.742 125.320 120.570 0.014 0.000 2.325 125 I HA 0.131 nan 4.170 nan 0.000 0.291 125 I C -1.620 174.506 176.117 0.014 0.000 1.019 125 I CA -0.333 60.975 61.300 0.015 0.000 1.302 125 I CB 0.891 38.903 38.000 0.018 0.000 1.401 125 I HN -0.399 7.723 8.210 0.014 0.097 0.485 126 A N 7.993 130.821 122.820 0.014 0.000 2.357 126 A HA 0.726 nan 4.320 nan 0.000 0.295 126 A C -1.669 175.925 177.584 0.017 0.000 1.121 126 A CA -0.881 51.165 52.037 0.016 0.000 0.742 126 A CB 1.294 20.302 19.000 0.012 0.000 1.181 126 A HN 0.175 8.332 8.150 0.011 0.000 0.454 127 I N -1.737 118.849 120.570 0.026 0.000 3.174 127 I HA 0.624 nan 4.170 nan 0.000 0.313 127 I C -1.391 174.751 176.117 0.041 0.000 1.155 127 I CA -1.811 59.507 61.300 0.030 0.000 0.977 127 I CB 3.392 41.412 38.000 0.033 0.000 1.248 127 I HN 0.696 8.922 8.210 0.027 0.000 0.453 128 G N -0.685 108.144 108.800 0.047 0.000 2.661 128 G HA2 -0.294 nan 3.960 nan 0.000 0.685 128 G HA3 -0.294 nan 3.960 nan 0.000 0.685 128 G C 0.690 175.649 174.900 0.098 0.000 1.298 128 G CA -0.124 45.014 45.100 0.063 0.000 0.855 128 G HN -0.006 8.309 8.290 0.042 0.000 0.560 129 S N 3.822 119.601 115.700 0.132 0.000 2.381 129 S HA -0.397 nan 4.470 nan 0.000 0.230 129 S C 1.423 176.181 174.600 0.264 0.000 1.052 129 S CA 3.126 61.451 58.200 0.208 0.000 1.068 129 S CB -0.121 63.260 63.200 0.301 0.000 0.918 129 S HN 0.242 8.621 8.310 0.114 0.000 0.448 130 G N -2.231 106.719 108.800 0.251 0.000 2.880 130 G HA2 0.197 nan 3.960 nan 0.000 0.209 130 G HA3 0.197 nan 3.960 nan 0.000 0.209 130 G C 0.632 175.715 174.900 0.305 0.000 1.157 130 G CA -0.486 44.858 45.100 0.408 0.000 0.779 130 G HN -0.584 7.816 8.290 0.182 -0.001 0.539 131 G N 2.021 110.906 108.800 0.142 0.000 2.703 131 G HA2 -0.350 nan 3.960 nan 0.000 0.222 131 G HA3 -0.350 nan 3.960 nan 0.000 0.222 131 G C -1.386 173.522 174.900 0.014 0.000 1.183 131 G CA 3.237 48.375 45.100 0.064 0.000 0.775 131 G HN 0.017 8.183 8.290 0.132 0.203 0.615 132 P HA -0.235 nan 4.420 nan 0.000 0.214 132 P C 1.475 178.655 177.300 -0.199 0.000 1.163 132 P CA 3.306 66.279 63.100 -0.212 0.000 0.889 132 P CB -0.193 31.267 31.700 -0.400 0.000 0.790 133 Y N -2.839 117.464 120.300 0.005 0.000 2.030 133 Y HA -0.512 nan 4.550 nan 0.000 0.274 133 Y C 1.960 177.864 175.900 0.006 0.000 1.153 133 Y CA 3.494 61.596 58.100 0.004 0.000 1.115 133 Y CB -1.341 37.120 38.460 0.001 0.000 0.969 133 Y HN -0.510 7.468 8.280 -0.388 0.069 0.488 134 A N -2.768 120.164 122.820 0.187 0.000 1.873 134 A HA -0.505 nan 4.320 nan 0.000 0.218 134 A C 1.919 179.536 177.584 0.055 0.000 1.193 134 A CA 3.075 55.173 52.037 0.101 0.000 0.629 134 A CB -1.044 18.005 19.000 0.080 0.000 0.826 134 A HN -0.104 8.190 8.150 0.240 0.000 0.447 135 Q N -0.415 119.404 119.800 0.033 0.000 2.047 135 Q HA -0.507 nan 4.340 nan 0.000 0.211 135 Q C 1.936 177.942 176.000 0.010 0.000 1.005 135 Q CA 3.263 59.072 55.803 0.010 0.000 0.866 135 Q CB -0.235 28.497 28.738 -0.011 0.000 0.938 135 Q HN 0.216 8.507 8.270 0.036 0.000 0.414 136 A N -1.277 121.547 122.820 0.007 0.000 1.852 136 A HA -0.483 nan 4.320 nan 0.000 0.217 136 A C 1.733 179.331 177.584 0.023 0.000 1.215 136 A CA 2.999 55.042 52.037 0.011 0.000 0.641 136 A CB -1.142 17.867 19.000 0.015 0.000 0.838 136 A HN -0.038 8.111 8.150 -0.002 0.000 0.450 137 A N -1.949 120.895 122.820 0.040 0.000 1.859 137 A HA -0.453 nan 4.320 nan 0.000 0.218 137 A C 1.859 179.456 177.584 0.022 0.000 1.209 137 A CA 2.901 54.959 52.037 0.035 0.000 0.639 137 A CB -0.812 18.215 19.000 0.046 0.000 0.835 137 A HN -0.369 7.816 8.150 0.057 0.000 0.450 138 A N -1.237 121.595 122.820 0.020 0.000 1.870 138 A HA -0.470 nan 4.320 nan 0.000 0.219 138 A C 1.787 179.377 177.584 0.010 0.000 1.224 138 A CA 3.099 55.142 52.037 0.011 0.000 0.650 138 A CB -0.950 18.056 19.000 0.010 0.000 0.836 138 A HN 0.433 8.496 8.150 0.027 0.104 0.454 139 R N -0.559 119.947 120.500 0.010 0.000 2.143 139 R HA -0.495 nan 4.340 nan 0.000 0.239 139 R C 1.930 178.235 176.300 0.008 0.000 1.126 139 R CA 2.845 58.949 56.100 0.008 0.000 0.927 139 R CB -0.588 29.715 30.300 0.005 0.000 0.860 139 R HN 0.416 8.583 8.270 0.011 0.110 0.433 140 A N -1.590 121.236 122.820 0.010 0.000 1.915 140 A HA -0.360 nan 4.320 nan 0.000 0.220 140 A C 2.361 179.950 177.584 0.008 0.000 1.198 140 A CA 3.028 55.070 52.037 0.010 0.000 0.647 140 A CB -0.860 18.148 19.000 0.013 0.000 0.825 140 A HN 0.195 8.352 8.150 0.011 0.000 0.456 141 L N -1.221 120.007 121.223 0.008 0.000 1.948 141 L HA -0.289 nan 4.340 nan 0.000 0.212 141 L C 2.216 179.089 176.870 0.006 0.000 1.074 141 L CA 2.457 57.301 54.840 0.006 0.000 0.753 141 L CB -1.267 40.794 42.059 0.004 0.000 0.888 141 L HN 0.052 8.209 8.230 0.010 0.079 0.432 142 L N -2.327 118.900 121.223 0.007 0.000 2.151 142 L HA -0.517 nan 4.340 nan 0.000 0.215 142 L C 2.283 179.157 176.870 0.008 0.000 1.084 142 L CA 3.028 57.873 54.840 0.008 0.000 0.764 142 L CB -0.449 41.616 42.059 0.011 0.000 0.891 142 L HN -0.012 8.222 8.230 0.007 0.000 0.435 143 E N -2.241 117.963 120.200 0.007 0.000 2.011 143 E HA -0.259 nan 4.350 nan 0.000 0.191 143 E C 1.814 178.418 176.600 0.005 0.000 0.980 143 E CA 2.416 58.820 56.400 0.006 0.000 0.814 143 E CB 0.141 29.845 29.700 0.006 0.000 0.775 143 E HN 0.327 8.469 8.360 0.007 0.221 0.454 144 N N -3.030 115.673 118.700 0.005 0.000 2.346 144 N HA 0.081 nan 4.740 nan 0.000 0.225 144 N C -0.958 174.554 175.510 0.004 0.000 1.144 144 N CA 0.598 53.651 53.050 0.004 0.000 0.837 144 N CB 0.970 39.460 38.487 0.004 0.000 1.069 144 N HN -0.103 8.280 8.380 0.006 0.000 0.487 145 T N -1.338 113.218 114.554 0.003 0.000 2.686 145 T HA 0.181 nan 4.350 nan 0.000 0.308 145 T C -1.860 172.842 174.700 0.002 0.000 1.667 145 T CA -0.456 61.645 62.100 0.002 0.000 0.987 145 T CB 1.310 70.179 68.868 0.002 0.000 1.652 145 T HN -0.344 7.828 8.240 0.004 0.071 0.496 146 E N 1.658 121.858 120.200 0.000 0.000 3.286 146 E HA 0.238 nan 4.350 nan 0.000 0.370 146 E C 0.081 176.680 176.600 -0.003 0.000 0.516 146 E CA 0.097 56.496 56.400 -0.000 0.000 1.885 146 E CB 0.367 30.065 29.700 -0.002 0.000 2.150 146 E HN 0.424 8.784 8.360 -0.000 0.000 0.509 151 A N 2.262 125.075 122.820 -0.012 0.000 1.892 151 A HA -0.378 nan 4.320 nan 0.000 0.218 151 A C 1.444 179.018 177.584 -0.017 0.000 1.188 151 A CA 2.795 54.839 52.037 0.011 0.000 0.631 151 A CB -0.441 18.593 19.000 0.057 0.000 0.822 151 A HN 0.707 8.851 8.150 -0.011 0.000 0.447 152 R N -0.933 119.545 120.500 -0.037 0.000 2.132 152 R HA -0.429 nan 4.340 nan 0.000 0.233 152 R C 1.963 178.229 176.300 -0.057 0.000 1.125 152 R CA 2.831 58.900 56.100 -0.051 0.000 0.914 152 R CB -0.874 29.387 30.300 -0.065 0.000 0.845 152 R HN -0.006 8.242 8.270 -0.049 -0.008 0.431 153 E N -0.779 119.390 120.200 -0.052 0.000 2.086 153 E HA -0.438 nan 4.350 nan 0.000 0.205 153 E C 2.751 179.323 176.600 -0.045 0.000 1.027 153 E CA 3.004 59.377 56.400 -0.045 0.000 0.830 153 E CB -0.336 29.345 29.700 -0.032 0.000 0.751 153 E HN -0.227 8.100 8.360 -0.054 0.000 0.456 154 I N -0.569 119.981 120.570 -0.035 0.000 2.099 154 I HA -0.588 nan 4.170 nan 0.000 0.239 154 I C 1.767 177.859 176.117 -0.041 0.000 1.066 154 I CA 3.750 65.034 61.300 -0.027 0.000 1.324 154 I CB -0.524 37.468 38.000 -0.013 0.000 1.037 154 I HN 0.000 8.192 8.210 -0.030 0.000 0.401 155 A N -1.065 121.726 122.820 -0.049 0.000 1.869 155 A HA -0.493 nan 4.320 nan 0.000 0.218 155 A C 1.593 179.101 177.584 -0.126 0.000 1.203 155 A CA 3.476 55.473 52.037 -0.067 0.000 0.638 155 A CB -1.384 17.578 19.000 -0.064 0.000 0.831 155 A HN 0.177 8.303 8.150 -0.040 0.000 0.450 156 E N -1.455 118.646 120.200 -0.165 0.000 2.035 156 E HA -0.489 nan 4.350 nan 0.000 0.204 156 E C 2.269 178.742 176.600 -0.211 0.000 1.025 156 E CA 3.236 59.469 56.400 -0.279 0.000 0.835 156 E CB -0.034 29.556 29.700 -0.183 0.000 0.764 156 E HN -0.099 8.187 8.360 -0.123 0.000 0.457 157 K N -1.530 118.811 120.400 -0.099 0.000 2.015 157 K HA -0.411 nan 4.320 nan 0.000 0.220 157 K C 2.416 179.006 176.600 -0.016 0.000 1.055 157 K CA 2.910 59.173 56.287 -0.039 0.000 0.951 157 K CB -0.484 32.003 32.500 -0.021 0.000 0.725 157 K HN 0.101 8.191 8.250 -0.086 0.109 0.449 158 A N -1.174 121.635 122.820 -0.019 0.000 1.851 158 A HA -0.210 nan 4.320 nan 0.000 0.216 158 A C 2.129 179.728 177.584 0.026 0.000 1.195 158 A CA 3.032 55.076 52.037 0.011 0.000 0.622 158 A CB -0.633 18.372 19.000 0.009 0.000 0.831 158 A HN 0.335 8.355 8.150 -0.033 0.110 0.444 159 L N -2.586 118.625 121.223 -0.020 0.000 2.263 159 L HA -0.393 nan 4.340 nan 0.000 0.216 159 L C 1.928 178.891 176.870 0.154 0.000 1.111 159 L CA 2.861 57.709 54.840 0.013 0.000 0.773 159 L CB -0.337 41.657 42.059 -0.108 0.000 0.906 159 L HN 0.414 8.497 8.230 -0.064 0.108 0.439 160 D N -0.182 120.302 120.400 0.140 0.000 2.084 160 D HA -0.203 nan 4.640 nan 0.000 0.199 160 D C 2.608 179.071 176.300 0.272 0.000 0.981 160 D CA 3.630 57.842 54.000 0.354 0.000 0.841 160 D CB 0.347 41.286 40.800 0.232 0.000 0.997 160 D HN -0.272 7.955 8.370 0.007 0.147 0.454 161 I N 0.161 120.822 120.570 0.151 0.000 2.236 161 I HA -0.633 nan 4.170 nan 0.000 0.249 161 I C 1.705 177.863 176.117 0.067 0.000 1.102 161 I CA 3.384 64.749 61.300 0.108 0.000 1.365 161 I CB -0.332 37.711 38.000 0.072 0.000 1.051 161 I HN -0.332 7.944 8.210 0.111 0.000 0.420 162 A N -1.384 121.475 122.820 0.065 0.000 1.859 162 A HA -0.369 nan 4.320 nan 0.000 0.218 162 A C 2.049 179.571 177.584 -0.103 0.000 1.209 162 A CA 3.500 55.545 52.037 0.013 0.000 0.639 162 A CB -1.319 17.718 19.000 0.061 0.000 0.835 162 A HN 0.685 8.770 8.150 0.089 0.119 0.450 163 G N -3.585 105.131 108.800 -0.139 0.000 2.479 163 G HA2 -0.280 nan 3.960 nan 0.000 0.220 163 G HA3 -0.280 nan 3.960 nan 0.000 0.220 163 G C 0.741 175.433 174.900 -0.347 0.000 1.115 163 G CA 1.659 46.525 45.100 -0.391 0.000 0.757 163 G HN -0.225 8.039 8.290 -0.044 0.000 0.560 164 D N 0.074 120.428 120.400 -0.078 0.000 2.264 164 D HA -0.078 nan 4.640 nan 0.000 0.208 164 D C 0.316 176.566 176.300 -0.083 0.000 0.966 164 D CA 2.024 56.047 54.000 0.039 0.000 0.864 164 D CB 0.235 41.109 40.800 0.123 0.000 0.933 164 D HN -0.359 7.858 8.370 0.017 0.163 0.499 165 I N -2.160 118.300 120.570 -0.184 0.000 3.136 165 I HA -0.007 nan 4.170 nan 0.000 0.262 165 I C 0.076 175.952 176.117 -0.403 0.000 1.132 165 I CA 0.808 61.932 61.300 -0.294 0.000 1.450 165 I CB 1.899 39.659 38.000 -0.400 0.000 1.315 165 I HN -0.178 7.777 8.210 -0.180 0.147 0.460 166 C N 2.460 121.467 119.300 -0.489 0.000 2.442 166 C HA 0.068 nan 4.460 nan 0.000 0.362 166 C C 2.006 176.810 174.990 -0.310 0.000 1.242 166 C CA -0.286 58.471 59.018 -0.436 0.000 1.741 166 C CB -1.309 26.228 27.740 -0.337 0.000 2.378 166 C HN -0.062 7.894 8.230 -0.457 0.000 0.549 167 I N 7.462 127.814 120.570 -0.364 0.000 2.264 167 I HA -0.320 nan 4.170 nan 0.000 0.248 167 I C 0.278 176.311 176.117 -0.140 0.000 1.111 167 I CA 2.598 63.734 61.300 -0.273 0.000 1.382 167 I CB -0.861 36.955 38.000 -0.307 0.000 1.060 167 I HN 0.695 8.647 8.210 -0.430 0.000 0.418 168 Y N -3.604 116.659 120.300 -0.062 0.000 2.680 168 Y HA -0.114 nan 4.550 nan 0.000 0.303 168 Y C 0.395 176.266 175.900 -0.048 0.000 1.166 168 Y CA -0.414 57.662 58.100 -0.040 0.000 1.344 168 Y CB -1.506 36.946 38.460 -0.014 0.000 1.002 168 Y HN -0.496 7.448 8.280 -0.531 0.017 0.537 169 T N -0.124 114.443 114.554 0.022 0.000 2.859 169 T HA 0.158 nan 4.350 nan 0.000 0.281 169 T C -0.371 174.260 174.700 -0.115 0.000 1.005 169 T CA -0.341 61.740 62.100 -0.032 0.000 1.025 169 T CB 1.841 70.677 68.868 -0.053 0.000 0.977 169 T HN -0.404 7.611 8.240 -0.063 0.187 0.458 170 N N 5.199 123.865 118.700 -0.057 0.000 2.092 170 N HA -0.194 nan 4.740 nan 0.000 0.189 170 N C 0.000 175.486 175.510 -0.041 0.000 1.040 170 N CA 2.539 55.571 53.050 -0.030 0.000 0.845 170 N CB 0.729 39.264 38.487 0.080 0.000 1.017 170 N HN 0.257 8.967 8.380 -0.006 -0.334 0.426 171 H N -7.495 111.553 119.070 -0.037 0.000 4.189 171 H HA -0.234 nan 4.556 nan 0.000 0.124 171 H C -1.478 173.541 175.328 -0.514 0.000 0.657 171 H CA 0.007 55.922 56.048 -0.221 0.000 1.208 171 H CB -0.438 29.262 29.762 -0.103 0.000 0.593 171 H HN -0.230 8.035 8.280 -0.025 0.000 0.639 172 F N 2.877 122.687 119.950 -0.234 0.000 2.444 172 F HA -0.004 nan 4.527 nan 0.000 0.360 172 F C -1.461 174.225 175.800 -0.190 0.000 1.106 172 F CA -0.232 57.646 58.000 -0.204 0.000 1.170 172 F CB 0.381 39.342 39.000 -0.066 0.000 1.113 172 F HN -0.747 7.851 8.300 0.193 -0.182 0.521 173 H N 7.926 126.699 119.070 -0.495 0.000 2.594 173 H HA 0.200 nan 4.556 nan 0.000 0.304 173 H C -0.235 174.744 175.328 -0.581 0.000 1.068 173 H CA -1.115 54.678 56.048 -0.425 0.000 1.308 173 H CB 0.121 29.767 29.762 -0.193 0.000 1.409 173 H HN 0.229 8.165 8.280 -0.574 0.000 0.460 174 T N 7.450 121.808 114.554 -0.327 0.000 2.749 174 T HA 0.341 nan 4.350 nan 0.000 0.287 174 T C -1.462 173.186 174.700 -0.087 0.000 0.970 174 T CA 0.070 62.038 62.100 -0.220 0.000 0.980 174 T CB 0.394 69.210 68.868 -0.087 0.000 0.924 174 T HN 0.486 8.608 8.240 -0.197 0.000 0.456 175 I N 0.631 121.163 120.570 -0.064 0.000 2.828 175 I HA 0.840 nan 4.170 nan 0.000 0.302 175 I C -1.800 174.304 176.117 -0.022 0.000 1.101 175 I CA -2.163 59.112 61.300 -0.042 0.000 1.031 175 I CB 3.497 41.465 38.000 -0.053 0.000 1.231 175 I HN 0.115 8.284 8.210 -0.068 0.000 0.427 176 E N 2.014 122.204 120.200 -0.017 0.000 2.274 176 E HA 0.382 nan 4.350 nan 0.000 0.269 176 E C -2.166 174.429 176.600 -0.008 0.000 0.891 176 E CA -1.156 55.238 56.400 -0.010 0.000 0.784 176 E CB 3.976 33.669 29.700 -0.011 0.000 1.225 176 E HN 0.626 8.974 8.360 -0.020 0.000 0.412 177 E N 2.470 122.673 120.200 0.005 0.000 2.272 177 E HA 0.829 nan 4.350 nan 0.000 0.269 177 E C -1.327 175.295 176.600 0.037 0.000 0.877 177 E CA -1.428 54.986 56.400 0.024 0.000 0.755 177 E CB 2.317 32.045 29.700 0.047 0.000 1.192 177 E HN 0.115 8.480 8.360 0.009 0.000 0.422 178 L N 1.114 122.346 121.223 0.015 0.000 2.356 178 L HA 0.596 nan 4.340 nan 0.000 0.277 178 L C -0.969 175.917 176.870 0.027 0.000 0.996 178 L CA -1.001 53.840 54.840 0.002 0.000 0.822 178 L CB 1.622 43.640 42.059 -0.068 0.000 1.256 178 L HN 0.444 8.670 8.230 -0.006 0.000 0.413 179 S N 4.501 120.258 115.700 0.096 0.000 2.646 179 S HA 0.509 nan 4.470 nan 0.000 0.276 179 S C -0.783 173.947 174.600 0.217 0.000 1.222 179 S CA 0.174 58.410 58.200 0.060 0.000 1.014 179 S CB 1.000 64.185 63.200 -0.025 0.000 0.991 179 S HN 0.351 8.718 8.310 0.094 0.000 0.533 180 Y N -1.931 118.253 120.300 -0.194 0.000 2.810 180 Y HA 0.339 nan 4.550 nan 0.000 0.244 180 Y C -1.669 174.171 175.900 -0.099 0.000 1.092 180 Y CA -1.204 56.831 58.100 -0.108 0.000 1.130 180 Y CB -0.764 37.651 38.460 -0.074 0.000 1.219 180 Y HN 0.155 8.529 8.280 0.156 0.000 0.616 181 K N -0.526 119.782 120.400 -0.153 0.000 3.417 181 K HA 0.054 nan 4.320 nan 0.000 0.375 181 K C -1.438 175.092 176.600 -0.116 0.000 1.013 181 K CA -0.560 55.629 56.287 -0.164 0.000 0.769 181 K CB 0.528 32.867 32.500 -0.268 0.000 1.443 181 K HN -0.473 7.708 8.250 -0.115 0.000 0.474 182 A N -2.150 120.618 122.820 -0.086 0.000 4.772 182 A HA -0.112 nan 4.320 nan 0.000 0.553 182 A C -1.134 176.459 177.584 0.015 0.000 1.107 182 A CA -0.124 51.892 52.037 -0.035 0.000 0.419 182 A CB -0.351 18.642 19.000 -0.012 0.000 3.151 182 A HN 0.115 8.209 8.150 -0.093 0.000 0.491 183 E N -1.062 119.159 120.200 0.035 0.000 2.829 183 E HA 0.043 nan 4.350 nan 0.000 0.369 183 E C -2.235 174.427 176.600 0.105 0.000 1.097 183 E CA -0.103 56.360 56.400 0.105 0.000 0.822 183 E CB -0.435 29.349 29.700 0.140 0.000 1.502 183 E HN 0.081 8.444 8.360 0.005 0.000 0.387 184 F N 0.897 120.916 119.950 0.114 0.000 2.518 184 F HA 0.078 nan 4.527 nan 0.000 0.359 184 F C -0.379 175.577 175.800 0.260 0.000 1.118 184 F CA 0.255 58.300 58.000 0.075 0.000 1.287 184 F CB 0.193 39.233 39.000 0.065 0.000 1.132 184 F HN 0.246 8.621 8.300 0.125 0.000 0.587 185 H N 0.802 119.836 119.070 -0.060 0.000 2.812 185 H HA 0.311 nan 4.556 nan 0.000 0.355 185 H C -1.150 174.048 175.328 -0.217 0.000 1.207 185 H CA -1.058 54.930 56.048 -0.100 0.000 1.217 185 H CB 2.830 32.528 29.762 -0.106 0.000 1.874 185 H HN -0.078 8.183 8.280 -0.032 0.000 0.581 186 H N 0.608 119.579 119.070 -0.166 0.000 3.017 186 H HA 0.292 nan 4.556 nan 0.000 0.340 186 H C -0.784 174.319 175.328 -0.375 0.000 1.014 186 H CA 0.230 56.163 56.048 -0.193 0.000 1.341 186 H CB 0.938 30.647 29.762 -0.088 0.000 1.739 186 H HN 0.173 8.383 8.280 -0.116 0.000 0.506 187 H N 2.717 121.873 119.070 0.144 0.000 2.638 187 H HA 0.295 nan 4.556 nan 0.000 0.303 187 H C -0.066 175.316 175.328 0.091 0.000 1.034 187 H CA -0.074 56.030 56.048 0.093 0.000 1.225 187 H CB -0.187 29.610 29.762 0.058 0.000 1.394 187 H HN 0.310 8.631 8.280 0.068 0.000 0.477 188 H N 0.000 119.154 119.070 0.139 0.000 2.539 188 H HA 0.000 nan 4.556 nan 0.000 0.296 188 H CA 0.000 56.105 56.048 0.096 0.000 1.023 188 H CB 0.000 29.792 29.762 0.051 0.000 1.292 188 H HN 0.000 8.348 8.280 0.114 0.000 0.496