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 1nuc_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTCKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.987 176.870 0.194 0.000 1.165 7 L CA 0.000 54.939 54.840 0.164 0.000 0.813 7 L CB 0.000 42.148 42.059 0.148 0.000 0.961 8 H N 4.221 123.361 119.070 0.116 0.000 2.469 8 H HA 0.303 nan 4.556 nan 0.000 0.342 8 H C -1.385 174.000 175.328 0.094 0.000 1.115 8 H CA -0.456 55.645 56.048 0.088 0.000 1.204 8 H CB 2.730 32.552 29.762 0.099 0.000 1.492 8 H HN 0.210 8.680 8.280 0.316 0.000 0.499 9 K N 2.422 122.562 120.400 -0.434 0.000 2.118 9 K HA 0.202 nan 4.320 nan 0.000 0.264 9 K C -0.838 175.542 176.600 -0.367 0.000 1.000 9 K CA -0.612 55.482 56.287 -0.322 0.000 0.929 9 K CB 0.996 33.283 32.500 -0.355 0.000 1.021 9 K HN 0.317 8.220 8.250 -0.577 0.000 0.463 10 E N 0.386 120.531 120.200 -0.091 0.000 2.367 10 E HA 0.478 nan 4.350 nan 0.000 0.273 10 E C -2.589 174.046 176.600 0.058 0.000 0.903 10 E CA -3.177 53.261 56.400 0.063 0.000 0.764 10 E CB 3.350 33.242 29.700 0.320 0.000 1.252 10 E HN 0.149 8.466 8.360 -0.072 0.000 0.446 11 P HA 0.310 nan 4.420 nan 0.000 0.277 11 P C -2.317 175.051 177.300 0.113 0.000 1.240 11 P CA -0.337 62.798 63.100 0.059 0.000 0.798 11 P CB 0.586 32.313 31.700 0.045 0.000 0.979 12 A N 0.017 122.873 122.820 0.059 0.000 2.609 12 A HA 0.619 nan 4.320 nan 0.000 0.291 12 A C -2.353 175.248 177.584 0.029 0.000 1.096 12 A CA -0.672 51.410 52.037 0.074 0.000 0.684 12 A CB 3.484 22.469 19.000 -0.025 0.000 1.282 12 A HN -0.031 8.132 8.150 0.022 0.000 0.412 13 T N 0.944 115.523 114.554 0.042 0.000 2.812 13 T HA 0.437 nan 4.350 nan 0.000 0.282 13 T C -0.787 173.929 174.700 0.027 0.000 0.990 13 T CA -0.543 61.574 62.100 0.028 0.000 0.960 13 T CB 1.713 70.603 68.868 0.036 0.000 0.948 13 T HN 0.040 8.324 8.240 0.074 0.000 0.438 14 L N 7.041 128.271 121.223 0.011 0.000 2.499 14 L HA 0.024 nan 4.340 nan 0.000 0.273 14 L C -0.897 175.990 176.870 0.028 0.000 1.195 14 L CA 1.400 56.248 54.840 0.013 0.000 0.882 14 L CB 0.354 42.414 42.059 0.002 0.000 1.133 14 L HN 0.573 8.806 8.230 0.004 0.000 0.483 15 I N 5.900 126.495 120.570 0.042 0.000 2.899 15 I HA 0.029 nan 4.170 nan 0.000 0.257 15 I C -0.664 175.473 176.117 0.034 0.000 1.115 15 I CA 1.451 62.777 61.300 0.043 0.000 1.451 15 I CB 1.705 39.741 38.000 0.060 0.000 1.251 15 I HN 0.819 9.058 8.210 0.049 0.000 0.456 16 K N -1.640 118.782 120.400 0.037 0.000 2.592 16 K HA 0.163 nan 4.320 nan 0.000 0.259 16 K C -2.640 173.979 176.600 0.032 0.000 0.937 16 K CA 0.053 56.358 56.287 0.029 0.000 0.874 16 K CB 3.256 35.772 32.500 0.028 0.000 1.339 16 K HN -0.393 7.885 8.250 0.047 0.000 0.425 17 A N 6.159 128.993 122.820 0.024 0.000 2.409 17 A HA 0.360 nan 4.320 nan 0.000 0.262 17 A C -0.684 176.916 177.584 0.026 0.000 1.113 17 A CA 0.001 52.053 52.037 0.026 0.000 0.790 17 A CB 0.135 19.147 19.000 0.020 0.000 1.046 17 A HN 0.740 8.901 8.150 0.018 0.000 0.496 18 I N 1.729 122.317 120.570 0.029 0.000 2.729 18 I HA 0.165 nan 4.170 nan 0.000 0.256 18 I C -0.173 175.957 176.117 0.022 0.000 1.115 18 I CA 1.647 62.960 61.300 0.022 0.000 1.446 18 I CB 1.226 39.237 38.000 0.019 0.000 1.176 18 I HN 0.312 8.543 8.210 0.035 0.000 0.446 19 D N -4.301 116.116 120.400 0.028 0.000 2.946 19 D HA 0.118 nan 4.640 nan 0.000 0.337 19 D C 1.745 178.071 176.300 0.043 0.000 1.332 19 D CA -0.902 53.117 54.000 0.031 0.000 0.935 19 D CB 0.883 41.696 40.800 0.023 0.000 1.440 19 D HN -0.394 7.995 8.370 0.032 0.000 0.540 20 G N -3.031 105.797 108.800 0.047 0.000 2.469 20 G HA2 -0.385 nan 3.960 nan 0.000 0.220 20 G HA3 -0.385 nan 3.960 nan 0.000 0.220 20 G C -0.169 174.765 174.900 0.055 0.000 1.136 20 G CA 2.855 47.990 45.100 0.058 0.000 0.759 20 G HN 0.193 8.507 8.290 0.040 0.000 0.562 21 D N -4.296 116.130 120.400 0.044 0.000 2.513 21 D HA 0.168 nan 4.640 nan 0.000 0.222 21 D C -1.239 175.086 176.300 0.041 0.000 1.210 21 D CA -1.291 52.735 54.000 0.044 0.000 0.825 21 D CB 0.475 41.302 40.800 0.046 0.000 1.037 21 D HN -0.477 8.051 8.370 0.038 -0.135 0.506 22 T N 0.578 115.156 114.554 0.041 0.000 2.916 22 T HA 0.588 nan 4.350 nan 0.000 0.298 22 T C -1.892 172.842 174.700 0.056 0.000 1.031 22 T CA -0.373 61.755 62.100 0.046 0.000 0.993 22 T CB 3.155 72.034 68.868 0.019 0.000 1.045 22 T HN -0.653 7.696 8.240 0.040 -0.085 0.454 23 C N 4.016 123.368 119.300 0.086 0.000 3.173 23 C HA 0.768 nan 4.460 nan 0.000 0.310 23 C C -1.814 173.254 174.990 0.130 0.000 1.306 23 C CA -0.985 58.082 59.018 0.082 0.000 1.426 23 C CB 4.604 32.379 27.740 0.058 0.000 1.800 23 C HN 0.690 8.993 8.230 0.121 0.000 0.470 24 K N 0.448 120.912 120.400 0.108 0.000 2.235 24 K HA 0.903 nan 4.320 nan 0.000 0.266 24 K C -1.577 175.109 176.600 0.143 0.000 0.980 24 K CA -0.695 55.675 56.287 0.139 0.000 0.849 24 K CB 1.431 33.986 32.500 0.091 0.000 1.098 24 K HN 0.795 8.979 8.250 0.077 0.112 0.445 25 L N 1.911 123.269 121.223 0.225 0.000 2.350 25 L HA 0.823 nan 4.340 nan 0.000 0.260 25 L C -1.832 175.175 176.870 0.230 0.000 1.015 25 L CA -1.920 53.023 54.840 0.173 0.000 0.821 25 L CB 4.094 46.191 42.059 0.064 0.000 1.370 25 L HN 0.962 9.391 8.230 0.332 0.000 0.416 26 M N 1.314 121.016 119.600 0.171 0.000 2.080 26 M HA 0.322 nan 4.480 nan 0.000 0.350 26 M C -2.277 174.167 176.300 0.240 0.000 1.173 26 M CA -1.320 54.084 55.300 0.173 0.000 1.052 26 M CB 1.014 33.674 32.600 0.100 0.000 1.577 26 M HN 0.548 8.800 8.290 0.120 0.110 0.455 27 Y N 8.479 128.881 120.300 0.170 0.000 2.338 27 Y HA 0.240 nan 4.550 nan 0.000 0.333 27 Y C -0.982 175.015 175.900 0.163 0.000 0.968 27 Y CA -0.978 57.237 58.100 0.191 0.000 1.123 27 Y CB 2.292 40.973 38.460 0.368 0.000 1.165 27 Y HN 0.844 9.230 8.280 0.348 0.103 0.452 28 K N 8.039 128.149 120.400 -0.483 0.000 3.077 28 K HA -0.377 nan 4.320 nan 0.000 0.264 28 K C -0.092 176.426 176.600 -0.136 0.000 1.008 28 K CA 0.471 56.528 56.287 -0.384 0.000 0.740 28 K CB -1.634 30.528 32.500 -0.562 0.000 1.273 28 K HN 0.934 8.947 8.250 -0.396 0.000 0.477 29 G N -5.693 103.073 108.800 -0.057 0.000 2.168 29 G HA2 -0.350 nan 3.960 nan 0.000 0.257 29 G HA3 -0.350 nan 3.960 nan 0.000 0.257 29 G C -1.390 173.524 174.900 0.023 0.000 0.997 29 G CA 0.012 45.108 45.100 -0.007 0.000 0.708 29 G HN 0.096 8.347 8.290 -0.052 0.008 0.520 30 Q N -0.230 119.604 119.800 0.056 0.000 2.304 30 Q HA 0.414 nan 4.340 nan 0.000 0.270 30 Q C -2.338 173.746 176.000 0.139 0.000 1.035 30 Q CA -3.691 52.163 55.803 0.086 0.000 0.781 30 Q CB 2.322 31.110 28.738 0.083 0.000 1.261 30 Q HN -0.284 7.847 8.270 0.060 0.175 0.444 31 P HA 0.269 nan 4.420 nan 0.000 0.271 31 P C -1.341 176.038 177.300 0.132 0.000 1.220 31 P CA 0.527 63.701 63.100 0.124 0.000 0.768 31 P CB 0.502 32.251 31.700 0.082 0.000 0.848 32 M N 3.787 123.492 119.600 0.175 0.000 2.520 32 M HA 0.262 nan 4.480 nan 0.000 0.283 32 M C -1.892 174.484 176.300 0.126 0.000 1.237 32 M CA -0.437 54.929 55.300 0.111 0.000 0.885 32 M CB 5.300 37.949 32.600 0.083 0.000 1.727 32 M HN 0.767 9.190 8.290 0.222 0.000 0.468 33 T N 1.932 116.495 114.554 0.015 0.000 2.799 33 T HA 0.632 nan 4.350 nan 0.000 0.286 33 T C -1.127 173.538 174.700 -0.059 0.000 0.973 33 T CA -1.701 60.429 62.100 0.050 0.000 1.035 33 T CB 0.613 69.496 68.868 0.024 0.000 0.932 33 T HN 0.324 8.542 8.240 -0.038 0.000 0.469 34 F N 6.877 126.831 119.950 0.008 0.000 2.492 34 F HA 0.805 nan 4.527 nan 0.000 0.327 34 F C -1.894 173.894 175.800 -0.020 0.000 1.079 34 F CA -1.207 56.785 58.000 -0.012 0.000 0.967 34 F CB 3.822 42.794 39.000 -0.045 0.000 1.169 34 F HN 1.099 9.383 8.300 0.327 0.213 0.472 35 R N 1.762 122.342 120.500 0.134 0.000 2.480 35 R HA 0.647 nan 4.340 nan 0.000 0.306 35 R C -1.635 174.704 176.300 0.065 0.000 0.958 35 R CA -2.375 53.763 56.100 0.063 0.000 0.861 35 R CB 2.181 32.484 30.300 0.005 0.000 1.171 35 R HN 0.804 9.146 8.270 0.121 0.000 0.445 36 L N 5.814 127.064 121.223 0.045 0.000 2.455 36 L HA 0.095 nan 4.340 nan 0.000 0.272 36 L C -0.081 176.785 176.870 -0.006 0.000 1.174 36 L CA 0.339 55.189 54.840 0.017 0.000 0.869 36 L CB -0.279 41.799 42.059 0.030 0.000 1.130 36 L HN 0.382 8.640 8.230 0.047 0.000 0.474 37 L N 3.775 124.939 121.223 -0.098 0.000 2.452 37 L HA -0.156 nan 4.340 nan 0.000 0.267 37 L C 0.310 177.183 176.870 0.004 0.000 1.188 37 L CA 0.899 55.659 54.840 -0.134 0.000 0.821 37 L CB 0.482 42.243 42.059 -0.495 0.000 1.102 37 L HN 0.139 8.273 8.230 -0.161 0.000 0.470 38 L N -4.548 116.708 121.223 0.055 0.000 4.813 38 L HA -0.330 nan 4.340 nan 0.000 0.434 38 L C -0.707 176.222 176.870 0.097 0.000 1.106 38 L CA 0.859 55.757 54.840 0.097 0.000 0.991 38 L CB -1.973 40.188 42.059 0.170 0.000 2.005 38 L HN 0.465 8.718 8.230 0.038 0.000 0.817 39 V N -9.060 110.923 119.914 0.115 0.000 3.160 39 V HA 0.783 nan 4.120 nan 0.000 0.310 39 V C -2.301 173.880 176.094 0.145 0.000 1.181 39 V CA -2.934 59.425 62.300 0.097 0.000 1.047 39 V CB 4.505 36.370 31.823 0.071 0.000 1.068 39 V HN -0.975 7.235 8.190 0.122 0.054 0.441 40 D N 0.520 120.975 120.400 0.092 0.000 2.616 40 D HA 0.509 nan 4.640 nan 0.000 0.238 40 D C -1.236 175.086 176.300 0.036 0.000 1.354 40 D CA -0.728 53.340 54.000 0.115 0.000 0.970 40 D CB 3.568 44.452 40.800 0.140 0.000 1.369 40 D HN -0.011 8.386 8.370 0.044 0.000 0.585 41 T N 2.251 116.826 114.554 0.036 0.000 2.922 41 T HA 0.505 nan 4.350 nan 0.000 0.285 41 T C -1.832 172.875 174.700 0.012 0.000 1.005 41 T CA -3.197 58.905 62.100 0.004 0.000 1.061 41 T CB -0.797 68.079 68.868 0.014 0.000 1.007 41 T HN -0.091 8.481 8.240 0.054 -0.299 0.502 42 P HA -0.043 nan 4.420 nan 0.000 0.269 42 P C -1.297 176.013 177.300 0.016 0.000 1.209 42 P CA -0.236 62.868 63.100 0.006 0.000 0.776 42 P CB 0.631 32.339 31.700 0.014 0.000 0.876 43 E N 3.401 123.610 120.200 0.014 0.000 2.398 43 E HA -0.074 nan 4.350 nan 0.000 0.263 43 E C 0.974 177.584 176.600 0.016 0.000 1.046 43 E CA 0.575 56.988 56.400 0.021 0.000 0.908 43 E CB 1.627 31.341 29.700 0.024 0.000 0.963 43 E HN 0.150 8.859 8.360 0.008 -0.344 0.431 44 T N -1.401 113.165 114.554 0.021 0.000 3.046 44 T HA 0.276 nan 4.350 nan 0.000 0.270 44 T C 0.124 174.835 174.700 0.017 0.000 0.920 44 T CA 0.632 62.740 62.100 0.013 0.000 0.874 44 T CB 0.539 69.413 68.868 0.010 0.000 1.214 44 T HN 0.033 8.288 8.240 0.026 0.000 0.536 45 K N 0.819 121.235 120.400 0.028 0.000 2.253 45 K HA 0.151 nan 4.320 nan 0.000 0.225 45 K C 0.129 176.758 176.600 0.049 0.000 1.037 45 K CA -0.147 56.153 56.287 0.021 0.000 0.928 45 K CB 0.780 33.282 32.500 0.003 0.000 1.057 45 K HN -0.331 8.194 8.250 0.035 -0.254 0.462 46 H N 3.231 122.286 119.070 -0.025 0.000 3.187 46 H HA 0.014 nan 4.556 nan 0.000 0.286 46 H C -0.614 174.707 175.328 -0.013 0.000 0.944 46 H CA -0.599 55.436 56.048 -0.022 0.000 1.429 46 H CB -0.032 29.714 29.762 -0.025 0.000 1.483 46 H HN -0.600 8.031 8.280 0.145 -0.264 0.555 47 P HA -0.131 nan 4.420 nan 0.000 0.220 47 P C 0.072 177.473 177.300 0.169 0.000 1.148 47 P CA 1.847 65.051 63.100 0.175 0.000 0.803 47 P CB 0.148 31.909 31.700 0.102 0.000 0.782 48 K N -3.264 117.293 120.400 0.261 0.000 2.360 48 K HA -0.225 nan 4.320 nan 0.000 0.201 48 K C 1.048 177.603 176.600 -0.075 0.000 1.046 48 K CA 2.214 58.492 56.287 -0.014 0.000 0.945 48 K CB 0.338 32.667 32.500 -0.284 0.000 0.750 48 K HN -0.302 8.382 8.250 0.762 0.022 0.464 49 K N -5.157 115.214 120.400 -0.049 0.000 2.362 49 K HA 0.062 nan 4.320 nan 0.000 0.203 49 K C 0.340 176.938 176.600 -0.004 0.000 1.198 49 K CA 0.085 56.347 56.287 -0.041 0.000 0.908 49 K CB 2.534 35.003 32.500 -0.051 0.000 1.236 49 K HN -0.553 7.543 8.250 0.020 0.166 0.487 50 G N -0.182 108.633 108.800 0.025 0.000 2.660 50 G HA2 -0.334 nan 3.960 nan 0.000 0.247 50 G HA3 -0.334 nan 3.960 nan 0.000 0.247 50 G C -1.858 173.047 174.900 0.009 0.000 1.328 50 G CA -0.683 44.428 45.100 0.018 0.000 0.884 50 G HN -0.351 7.868 8.290 0.053 0.103 0.531 51 V N 1.505 121.417 119.914 -0.004 0.000 2.356 51 V HA -0.090 nan 4.120 nan 0.000 0.258 51 V C -0.390 175.687 176.094 -0.029 0.000 1.065 51 V CA -0.062 62.230 62.300 -0.013 0.000 0.935 51 V CB -0.955 30.856 31.823 -0.020 0.000 1.061 51 V HN 0.107 8.294 8.190 -0.006 0.000 0.484 52 E N 7.745 127.930 120.200 -0.025 0.000 2.366 52 E HA 0.045 nan 4.350 nan 0.000 0.266 52 E C -0.252 176.309 176.600 -0.064 0.000 1.051 52 E CA -0.457 55.921 56.400 -0.037 0.000 0.884 52 E CB 1.468 31.155 29.700 -0.022 0.000 1.006 52 E HN 0.277 8.521 8.360 -0.013 0.108 0.417 53 K N 3.239 123.576 120.400 -0.106 0.000 2.511 53 K HA -0.264 nan 4.320 nan 0.000 0.280 53 K C 0.008 176.493 176.600 -0.192 0.000 1.008 53 K CA 1.428 57.562 56.287 -0.255 0.000 1.050 53 K CB -0.292 32.023 32.500 -0.307 0.000 0.889 53 K HN 0.447 8.646 8.250 -0.085 0.000 0.484 54 Y N -0.498 119.765 120.300 -0.062 0.000 4.936 54 Y HA -0.340 nan 4.550 nan 0.000 0.266 54 Y C 0.823 176.689 175.900 -0.056 0.000 0.909 54 Y CA 1.579 59.638 58.100 -0.070 0.000 1.828 54 Y CB -2.081 36.312 38.460 -0.112 0.000 1.283 54 Y HN 0.138 8.138 8.280 -0.466 0.000 0.511 55 G N -0.660 108.161 108.800 0.035 0.000 2.480 55 G HA2 -0.241 nan 3.960 nan 0.000 0.216 55 G HA3 -0.241 nan 3.960 nan 0.000 0.216 55 G C -1.571 173.348 174.900 0.031 0.000 1.200 55 G CA 2.829 47.945 45.100 0.027 0.000 0.782 55 G HN 0.276 8.473 8.290 -0.015 0.084 0.554 56 P HA -0.231 nan 4.420 nan 0.000 0.216 56 P C 1.595 178.924 177.300 0.049 0.000 1.150 56 P CA 2.676 65.789 63.100 0.021 0.000 0.837 56 P CB -0.185 31.514 31.700 -0.001 0.000 0.786 57 E N -1.922 118.318 120.200 0.067 0.000 2.047 57 E HA -0.322 nan 4.350 nan 0.000 0.191 57 E C 1.866 178.536 176.600 0.116 0.000 0.987 57 E CA 3.703 60.166 56.400 0.105 0.000 0.799 57 E CB -1.012 28.780 29.700 0.153 0.000 0.752 57 E HN 0.010 8.388 8.360 0.055 0.014 0.449 58 A N -0.613 122.258 122.820 0.085 0.000 1.933 58 A HA -0.243 nan 4.320 nan 0.000 0.218 58 A C 2.390 180.042 177.584 0.113 0.000 1.175 58 A CA 3.149 55.227 52.037 0.067 0.000 0.628 58 A CB -0.841 18.174 19.000 0.024 0.000 0.814 58 A HN 0.202 8.402 8.150 0.083 0.000 0.444 59 S N -0.800 114.952 115.700 0.086 0.000 2.368 59 S HA -0.344 nan 4.470 nan 0.000 0.225 59 S C 2.031 176.686 174.600 0.091 0.000 1.030 59 S CA 3.786 62.032 58.200 0.077 0.000 0.999 59 S CB -0.365 62.864 63.200 0.049 0.000 0.844 59 S HN -0.099 8.253 8.310 0.069 0.000 0.459 60 A N 1.681 124.559 122.820 0.098 0.000 1.902 60 A HA -0.232 nan 4.320 nan 0.000 0.217 60 A C 1.765 179.418 177.584 0.116 0.000 1.181 60 A CA 2.972 55.062 52.037 0.088 0.000 0.623 60 A CB -0.920 18.129 19.000 0.082 0.000 0.818 60 A HN -0.271 7.935 8.150 0.094 0.000 0.443 61 F N -1.315 118.642 119.950 0.011 0.000 2.075 61 F HA -0.464 nan 4.527 nan 0.000 0.297 61 F C 1.659 177.461 175.800 0.003 0.000 1.113 61 F CA 4.411 62.416 58.000 0.007 0.000 1.218 61 F CB 0.326 39.331 39.000 0.007 0.000 0.984 61 F HN 0.059 8.536 8.300 0.295 0.000 0.472 62 T N 2.316 117.024 114.554 0.256 0.000 2.684 62 T HA -0.479 nan 4.350 nan 0.000 0.267 62 T C 1.725 176.437 174.700 0.020 0.000 1.036 62 T CA 5.055 67.233 62.100 0.130 0.000 1.148 62 T CB -0.705 68.240 68.868 0.127 0.000 0.863 62 T HN -0.209 8.219 8.240 0.313 0.000 0.436 63 K N 1.076 121.490 120.400 0.024 0.000 2.009 63 K HA -0.440 nan 4.320 nan 0.000 0.210 63 K C 1.931 178.508 176.600 -0.038 0.000 1.049 63 K CA 3.591 59.877 56.287 -0.001 0.000 0.929 63 K CB 0.009 32.516 32.500 0.011 0.000 0.714 63 K HN -0.006 8.278 8.250 0.056 0.000 0.440 64 K N -1.211 119.148 120.400 -0.068 0.000 2.009 64 K HA -0.328 nan 4.320 nan 0.000 0.210 64 K C 2.373 178.887 176.600 -0.143 0.000 1.049 64 K CA 2.648 58.869 56.287 -0.110 0.000 0.929 64 K CB -0.423 31.984 32.500 -0.154 0.000 0.714 64 K HN -0.270 7.949 8.250 -0.052 0.000 0.440 65 M N -1.191 118.282 119.600 -0.211 0.000 2.080 65 M HA -0.397 nan 4.480 nan 0.000 0.260 65 M C 1.553 177.793 176.300 -0.100 0.000 1.068 65 M CA 3.831 59.011 55.300 -0.200 0.000 1.109 65 M CB 0.391 32.841 32.600 -0.250 0.000 1.342 65 M HN -0.357 7.783 8.290 -0.250 0.000 0.405 66 V N -7.946 111.928 119.914 -0.067 0.000 2.591 66 V HA -0.127 nan 4.120 nan 0.000 0.249 66 V C 2.575 178.648 176.094 -0.035 0.000 1.053 66 V CA 2.212 64.488 62.300 -0.041 0.000 1.068 66 V CB -0.677 31.130 31.823 -0.027 0.000 0.689 66 V HN -0.119 8.033 8.190 -0.064 0.000 0.462 67 E N 1.343 121.520 120.200 -0.037 0.000 2.152 67 E HA -0.223 nan 4.350 nan 0.000 0.192 67 E C 1.826 178.408 176.600 -0.030 0.000 0.983 67 E CA 2.582 58.966 56.400 -0.028 0.000 0.818 67 E CB -0.101 29.585 29.700 -0.024 0.000 0.758 67 E HN 0.288 8.622 8.360 -0.044 0.000 0.467 68 N N -2.597 116.077 118.700 -0.043 0.000 2.398 68 N HA -0.026 nan 4.740 nan 0.000 0.188 68 N C -1.041 174.448 175.510 -0.035 0.000 1.122 68 N CA 0.037 53.063 53.050 -0.041 0.000 0.866 68 N CB 0.411 38.865 38.487 -0.055 0.000 0.970 68 N HN -0.512 7.834 8.380 -0.056 0.000 0.462 69 A N -1.365 121.436 122.820 -0.033 0.000 2.371 69 A HA 0.085 nan 4.320 nan 0.000 0.257 69 A C -0.213 177.361 177.584 -0.017 0.000 1.089 69 A CA -0.407 51.615 52.037 -0.025 0.000 0.794 69 A CB 0.712 19.698 19.000 -0.022 0.000 1.029 69 A HN -0.630 7.435 8.150 -0.035 0.064 0.488 70 K N 0.788 121.179 120.400 -0.014 0.000 2.062 70 K HA -0.149 nan 4.320 nan 0.000 0.205 70 K C 0.034 176.629 176.600 -0.009 0.000 1.051 70 K CA 1.788 58.069 56.287 -0.011 0.000 0.941 70 K CB 0.535 33.029 32.500 -0.010 0.000 0.719 70 K HN 0.196 8.861 8.250 -0.015 -0.424 0.440 71 K N -3.535 116.860 120.400 -0.009 0.000 2.498 71 K HA 0.351 nan 4.320 nan 0.000 0.254 71 K C -2.139 174.458 176.600 -0.005 0.000 0.933 71 K CA -0.955 55.328 56.287 -0.008 0.000 0.806 71 K CB 2.936 35.430 32.500 -0.010 0.000 1.301 71 K HN -0.482 8.026 8.250 -0.009 -0.263 0.432 72 I N 2.533 123.098 120.570 -0.008 0.000 2.474 72 I HA 0.506 nan 4.170 nan 0.000 0.294 72 I C -1.472 174.635 176.117 -0.017 0.000 1.005 72 I CA -1.023 60.269 61.300 -0.013 0.000 1.113 72 I CB 2.461 40.441 38.000 -0.034 0.000 1.289 72 I HN 0.664 8.869 8.210 -0.008 0.000 0.436 73 E N 4.697 124.897 120.200 0.000 0.000 2.317 73 E HA 0.781 nan 4.350 nan 0.000 0.270 73 E C -1.703 174.882 176.600 -0.025 0.000 0.885 73 E CA -1.626 54.765 56.400 -0.016 0.000 0.760 73 E CB 4.037 33.713 29.700 -0.040 0.000 1.227 73 E HN 0.138 8.523 8.360 0.041 0.000 0.434 74 V N -2.468 117.365 119.914 -0.135 0.000 2.628 74 V HA 0.873 nan 4.120 nan 0.000 0.306 74 V C -2.116 173.850 176.094 -0.214 0.000 1.045 74 V CA -3.060 59.053 62.300 -0.310 0.000 0.905 74 V CB 2.316 33.681 31.823 -0.764 0.000 0.997 74 V HN 0.938 8.954 8.190 -0.110 0.108 0.436 75 E N 4.693 124.828 120.200 -0.108 0.000 2.255 75 E HA 0.543 nan 4.350 nan 0.000 0.256 75 E C -1.276 175.355 176.600 0.051 0.000 0.887 75 E CA -1.784 54.663 56.400 0.078 0.000 0.782 75 E CB 3.736 33.666 29.700 0.383 0.000 1.214 75 E HN 0.225 8.536 8.360 -0.083 0.000 0.417 76 F N 5.708 125.768 119.950 0.184 0.000 2.380 76 F HA 0.225 nan 4.527 nan 0.000 0.325 76 F C -0.395 175.508 175.800 0.172 0.000 1.136 76 F CA 1.268 59.347 58.000 0.132 0.000 1.171 76 F CB 0.563 39.623 39.000 0.101 0.000 1.230 76 F HN 0.481 8.909 8.300 0.214 0.000 0.554 77 D N 0.264 120.854 120.400 0.316 0.000 2.453 77 D HA 0.126 nan 4.640 nan 0.000 0.282 77 D C -0.149 176.266 176.300 0.192 0.000 1.222 77 D CA -0.955 53.197 54.000 0.252 0.000 1.079 77 D CB 2.387 43.295 40.800 0.180 0.000 1.128 77 D HN 0.274 8.818 8.370 0.290 0.000 0.568 78 K N -2.189 118.290 120.400 0.132 0.000 2.393 78 K HA 0.113 nan 4.320 nan 0.000 0.193 78 K C 0.823 177.465 176.600 0.069 0.000 1.026 78 K CA 0.175 56.518 56.287 0.094 0.000 1.064 78 K CB 0.472 33.016 32.500 0.073 0.000 0.833 78 K HN 0.205 8.530 8.250 0.124 0.000 0.521 79 G N 1.302 110.146 108.800 0.074 0.000 2.714 79 G HA2 0.126 nan 3.960 nan 0.000 0.197 79 G HA3 0.126 nan 3.960 nan 0.000 0.197 79 G C -1.186 173.733 174.900 0.030 0.000 1.449 79 G CA -0.976 44.154 45.100 0.051 0.000 1.065 79 G HN -0.365 8.210 8.290 0.093 -0.230 0.575 80 Q N -1.104 118.706 119.800 0.018 0.000 2.392 80 Q HA -0.064 nan 4.340 nan 0.000 0.262 80 Q C -0.268 175.730 176.000 -0.003 0.000 1.003 80 Q CA 0.573 56.369 55.803 -0.012 0.000 0.888 80 Q CB 0.947 29.673 28.738 -0.021 0.000 1.260 80 Q HN -0.063 8.222 8.270 0.026 0.000 0.435 81 R N -1.552 118.910 120.500 -0.064 0.000 2.312 81 R HA 0.050 nan 4.340 nan 0.000 0.205 81 R C -0.610 175.686 176.300 -0.007 0.000 0.904 81 R CA 0.451 56.508 56.100 -0.072 0.000 1.052 81 R CB 0.683 30.710 30.300 -0.454 0.000 1.014 81 R HN 0.558 8.770 8.270 -0.096 0.000 0.503 82 T N -6.520 108.011 114.554 -0.038 0.000 2.896 82 T HA 0.500 nan 4.350 nan 0.000 0.297 82 T C -1.574 173.106 174.700 -0.035 0.000 1.108 82 T CA -2.689 59.383 62.100 -0.047 0.000 1.004 82 T CB 2.788 71.610 68.868 -0.076 0.000 1.159 82 T HN -0.666 7.546 8.240 -0.047 0.000 0.499 83 D N 0.639 121.024 120.400 -0.026 0.000 2.529 83 D HA 0.362 nan 4.640 nan 0.000 0.273 83 D C 1.230 177.488 176.300 -0.072 0.000 1.197 83 D CA -2.274 51.711 54.000 -0.026 0.000 1.070 83 D CB 1.298 42.116 40.800 0.030 0.000 1.134 83 D HN -0.027 8.327 8.370 -0.026 0.000 0.590 84 K N -2.478 117.829 120.400 -0.155 0.000 2.281 84 K HA -0.261 nan 4.320 nan 0.000 0.203 84 K C 0.310 176.699 176.600 -0.352 0.000 1.046 84 K CA 2.624 58.737 56.287 -0.291 0.000 0.938 84 K CB -0.483 31.762 32.500 -0.425 0.000 0.737 84 K HN 0.549 8.714 8.250 -0.142 0.000 0.458 85 Y N -1.792 118.475 120.300 -0.055 0.000 2.490 85 Y HA -0.011 nan 4.550 nan 0.000 0.281 85 Y C 0.486 176.352 175.900 -0.056 0.000 1.174 85 Y CA -0.253 57.818 58.100 -0.049 0.000 1.295 85 Y CB -0.133 38.298 38.460 -0.047 0.000 1.062 85 Y HN -0.643 7.722 8.280 -0.043 -0.112 0.522 86 G N -1.519 107.297 108.800 0.027 0.000 2.143 86 G HA2 -0.497 nan 3.960 nan 0.000 0.249 86 G HA3 -0.497 nan 3.960 nan 0.000 0.249 86 G C -0.707 174.166 174.900 -0.046 0.000 0.981 86 G CA 0.087 45.178 45.100 -0.015 0.000 0.665 86 G HN 0.063 8.170 8.290 -0.017 0.174 0.528 87 R N 0.577 121.058 120.500 -0.032 0.000 2.390 87 R HA 0.049 nan 4.340 nan 0.000 0.291 87 R C 0.219 176.388 176.300 -0.219 0.000 1.070 87 R CA -0.762 55.267 56.100 -0.118 0.000 1.014 87 R CB 0.520 30.791 30.300 -0.050 0.000 1.007 87 R HN -0.371 8.156 8.270 0.035 -0.236 0.466 88 G N 1.470 109.944 108.800 -0.543 0.000 2.398 88 G HA2 0.091 nan 3.960 nan 0.000 0.246 88 G HA3 0.091 nan 3.960 nan 0.000 0.246 88 G C -2.197 172.602 174.900 -0.169 0.000 1.289 88 G CA -0.101 44.620 45.100 -0.631 0.000 0.869 88 G HN 0.482 8.339 8.290 -0.721 0.000 0.543 89 L N 5.340 126.623 121.223 0.101 0.000 2.276 89 L HA 0.556 nan 4.340 nan 0.000 0.286 89 L C -2.180 174.774 176.870 0.141 0.000 1.024 89 L CA -0.617 54.292 54.840 0.115 0.000 0.826 89 L CB -0.190 41.915 42.059 0.076 0.000 1.211 89 L HN 0.409 8.641 8.230 0.184 0.109 0.422 90 A N 2.230 125.058 122.820 0.013 0.000 2.568 90 A HA 0.637 nan 4.320 nan 0.000 0.291 90 A C -2.308 175.118 177.584 -0.263 0.000 1.159 90 A CA -0.581 51.346 52.037 -0.184 0.000 0.679 90 A CB 3.565 22.366 19.000 -0.332 0.000 1.285 90 A HN -0.235 7.945 8.150 0.050 0.000 0.428 91 Y N -2.490 117.788 120.300 -0.037 0.000 2.335 91 Y HA 0.453 nan 4.550 nan 0.000 0.339 91 Y C -0.991 174.780 175.900 -0.216 0.000 0.987 91 Y CA -0.880 57.164 58.100 -0.095 0.000 1.140 91 Y CB 0.999 39.474 38.460 0.025 0.000 1.173 91 Y HN 0.262 8.547 8.280 0.007 0.000 0.486 92 I N 2.890 123.362 120.570 -0.164 0.000 2.392 92 I HA 0.377 nan 4.170 nan 0.000 0.295 92 I C -1.518 174.422 176.117 -0.295 0.000 0.985 92 I CA -0.911 60.279 61.300 -0.184 0.000 1.221 92 I CB 2.187 40.087 38.000 -0.167 0.000 1.366 92 I HN 0.123 8.509 8.210 -0.133 -0.256 0.467 93 Y N 5.707 125.969 120.300 -0.062 0.000 2.364 93 Y HA 0.462 nan 4.550 nan 0.000 0.340 93 Y C -1.647 174.221 175.900 -0.054 0.000 0.975 93 Y CA -1.911 56.161 58.100 -0.047 0.000 1.089 93 Y CB 2.508 40.934 38.460 -0.057 0.000 1.192 93 Y HN 0.780 9.149 8.280 0.148 0.000 0.454 94 A N 3.161 126.031 122.820 0.082 0.000 2.293 94 A HA 0.386 nan 4.320 nan 0.000 0.312 94 A C -0.836 176.772 177.584 0.040 0.000 1.309 94 A CA -1.357 50.699 52.037 0.032 0.000 0.839 94 A CB 0.738 19.732 19.000 -0.010 0.000 1.155 94 A HN 0.881 8.974 8.150 0.068 0.098 0.501 95 D N 6.026 126.444 120.400 0.031 0.000 2.699 95 D HA -0.421 nan 4.640 nan 0.000 0.239 95 D C 0.016 176.335 176.300 0.032 0.000 1.136 95 D CA 1.520 55.530 54.000 0.017 0.000 0.668 95 D CB -1.696 39.105 40.800 0.002 0.000 1.060 95 D HN 0.881 9.267 8.370 0.026 0.000 0.429 96 G N -6.912 101.924 108.800 0.059 0.000 2.184 96 G HA2 -0.521 nan 3.960 nan 0.000 0.264 96 G HA3 -0.521 nan 3.960 nan 0.000 0.264 96 G C -0.849 174.156 174.900 0.175 0.000 0.975 96 G CA 0.298 45.436 45.100 0.064 0.000 0.642 96 G HN 0.481 8.813 8.290 0.070 0.000 0.536 97 K N 1.386 121.886 120.400 0.166 0.000 2.265 97 K HA 0.213 nan 4.320 nan 0.000 0.267 97 K C -0.978 175.666 176.600 0.073 0.000 0.994 97 K CA -1.661 54.702 56.287 0.127 0.000 0.860 97 K CB 1.317 33.854 32.500 0.062 0.000 1.099 97 K HN -0.373 7.757 8.250 0.122 0.193 0.448 98 M N 5.618 125.195 119.600 -0.039 0.000 2.307 98 M HA -0.077 nan 4.480 nan 0.000 0.346 98 M C 0.611 176.824 176.300 -0.146 0.000 1.552 98 M CA 1.085 56.160 55.300 -0.375 0.000 1.116 98 M CB 0.443 32.777 32.600 -0.443 0.000 1.889 98 M HN 0.663 8.981 8.290 0.047 0.000 0.460 99 V N 7.120 126.950 119.914 -0.139 0.000 2.343 99 V HA -0.579 nan 4.120 nan 0.000 0.247 99 V C 1.582 177.692 176.094 0.026 0.000 1.051 99 V CA 4.586 66.883 62.300 -0.005 0.000 1.036 99 V CB -0.747 31.072 31.823 -0.005 0.000 0.654 99 V HN 1.078 9.129 8.190 -0.233 0.000 0.451 100 N N -0.588 118.106 118.700 -0.010 0.000 2.069 100 N HA -0.410 nan 4.740 nan 0.000 0.191 100 N C 1.668 177.201 175.510 0.040 0.000 1.031 100 N CA 3.782 56.858 53.050 0.043 0.000 0.852 100 N CB -1.074 37.483 38.487 0.117 0.000 1.018 100 N HN -0.215 8.121 8.380 -0.073 0.000 0.423 101 E N 0.399 120.617 120.200 0.030 0.000 2.106 101 E HA -0.273 nan 4.350 nan 0.000 0.192 101 E C 1.524 178.131 176.600 0.013 0.000 0.984 101 E CA 2.479 58.892 56.400 0.021 0.000 0.806 101 E CB -0.355 29.393 29.700 0.080 0.000 0.750 101 E HN -0.321 8.041 8.360 0.003 0.000 0.458 102 A N -0.003 122.852 122.820 0.058 0.000 1.883 102 A HA -0.284 nan 4.320 nan 0.000 0.217 102 A C 2.490 180.059 177.584 -0.025 0.000 1.186 102 A CA 3.140 55.247 52.037 0.118 0.000 0.624 102 A CB -0.797 18.378 19.000 0.292 0.000 0.822 102 A HN -0.244 7.942 8.150 0.059 0.000 0.444 103 L N -2.747 118.443 121.223 -0.055 0.000 2.017 103 L HA -0.431 nan 4.340 nan 0.000 0.208 103 L C 2.218 178.972 176.870 -0.192 0.000 1.073 103 L CA 3.180 57.875 54.840 -0.241 0.000 0.745 103 L CB -0.276 41.724 42.059 -0.099 0.000 0.894 103 L HN -0.317 7.938 8.230 0.042 0.000 0.432 104 V N -0.871 118.993 119.914 -0.083 0.000 2.343 104 V HA -0.432 nan 4.120 nan 0.000 0.247 104 V C 2.883 178.955 176.094 -0.036 0.000 1.051 104 V CA 3.976 66.255 62.300 -0.035 0.000 1.036 104 V CB -0.869 30.950 31.823 -0.006 0.000 0.654 104 V HN -0.507 7.654 8.190 -0.048 0.000 0.451 105 R N 0.277 120.738 120.500 -0.065 0.000 2.152 105 R HA -0.224 nan 4.340 nan 0.000 0.232 105 R C 1.670 177.930 176.300 -0.068 0.000 1.117 105 R CA 2.149 58.215 56.100 -0.056 0.000 0.981 105 R CB -0.332 29.944 30.300 -0.040 0.000 0.870 105 R HN 0.290 8.521 8.270 -0.065 0.000 0.451 106 Q N -4.503 115.205 119.800 -0.153 0.000 2.360 106 Q HA 0.102 nan 4.340 nan 0.000 0.202 106 Q C 0.565 176.452 176.000 -0.189 0.000 0.915 106 Q CA -0.634 55.045 55.803 -0.206 0.000 0.943 106 Q CB 0.318 28.782 28.738 -0.456 0.000 1.064 106 Q HN -0.651 7.357 8.270 -0.202 0.140 0.511 107 G N -2.149 106.585 108.800 -0.110 0.000 2.221 107 G HA2 -0.363 nan 3.960 nan 0.000 0.265 107 G HA3 -0.363 nan 3.960 nan 0.000 0.265 107 G C -0.574 174.111 174.900 -0.359 0.000 1.041 107 G CA 0.948 45.967 45.100 -0.135 0.000 0.807 107 G HN -0.178 7.892 8.290 -0.059 0.185 0.502 108 L N -2.824 118.216 121.223 -0.305 0.000 2.693 108 L HA 0.230 nan 4.340 nan 0.000 0.235 108 L C -1.831 174.918 176.870 -0.202 0.000 1.127 108 L CA -0.666 54.001 54.840 -0.288 0.000 0.914 108 L CB 0.231 42.097 42.059 -0.322 0.000 1.193 108 L HN -0.236 7.815 8.230 -0.266 0.020 0.502 109 A N -3.383 119.329 122.820 -0.181 0.000 2.612 109 A HA 0.309 nan 4.320 nan 0.000 0.293 109 A C -2.569 174.972 177.584 -0.071 0.000 1.075 109 A CA -0.639 51.333 52.037 -0.107 0.000 0.680 109 A CB 2.784 21.752 19.000 -0.053 0.000 1.279 109 A HN -0.824 7.158 8.150 -0.184 0.058 0.411 110 K N -0.954 119.419 120.400 -0.045 0.000 2.259 110 K HA 0.530 nan 4.320 nan 0.000 0.249 110 K C -0.648 175.972 176.600 0.033 0.000 0.942 110 K CA -1.962 54.345 56.287 0.034 0.000 0.816 110 K CB 2.673 35.161 32.500 -0.020 0.000 1.155 110 K HN -0.208 8.011 8.250 -0.052 0.000 0.428 111 V N 2.915 122.864 119.914 0.059 0.000 2.485 111 V HA 0.006 nan 4.120 nan 0.000 0.287 111 V C -0.963 175.110 176.094 -0.035 0.000 1.022 111 V CA 1.127 63.443 62.300 0.026 0.000 1.067 111 V CB -1.453 30.387 31.823 0.029 0.000 0.967 111 V HN 0.045 8.643 8.190 0.107 -0.344 0.479 112 A N 7.563 130.342 122.820 -0.068 0.000 2.588 112 A HA 0.445 nan 4.320 nan 0.000 0.290 112 A C -1.976 175.480 177.584 -0.214 0.000 1.136 112 A CA -0.425 51.469 52.037 -0.237 0.000 0.681 112 A CB 2.890 21.652 19.000 -0.397 0.000 1.282 112 A HN 0.212 8.218 8.150 -0.007 0.139 0.421 113 Y N -4.279 115.878 120.300 -0.238 0.000 3.078 113 Y HA -0.277 nan 4.550 nan 0.000 0.202 113 Y C -1.140 174.298 175.900 -0.771 0.000 1.322 113 Y CA -0.317 57.445 58.100 -0.563 0.000 1.118 113 Y CB -2.345 35.957 38.460 -0.264 0.000 1.343 113 Y HN -0.005 7.810 8.280 -0.775 0.000 0.499 114 V N 0.444 120.064 119.914 -0.489 0.000 2.356 114 V HA -0.049 nan 4.120 nan 0.000 0.258 114 V C -0.352 175.584 176.094 -0.264 0.000 1.065 114 V CA -0.471 61.668 62.300 -0.267 0.000 0.935 114 V CB -1.449 30.314 31.823 -0.100 0.000 1.061 114 V HN -0.487 7.451 8.190 -0.420 0.000 0.484 115 Y N 7.891 128.246 120.300 0.092 0.000 2.345 115 Y HA 0.189 nan 4.550 nan 0.000 0.331 115 Y C -0.648 175.287 175.900 0.058 0.000 0.959 115 Y CA -2.563 55.580 58.100 0.072 0.000 1.204 115 Y CB 0.913 39.416 38.460 0.072 0.000 1.135 115 Y HN -0.248 8.013 8.280 -0.032 0.000 0.477 116 K N 6.341 126.857 120.400 0.194 0.000 2.436 116 K HA -0.008 nan 4.320 nan 0.000 0.275 116 K C -1.278 175.390 176.600 0.114 0.000 0.999 116 K CA -0.491 55.870 56.287 0.124 0.000 0.980 116 K CB -0.570 31.986 32.500 0.093 0.000 0.919 116 K HN 0.618 8.987 8.250 0.199 0.000 0.484 117 P HA 0.125 nan 4.420 nan 0.000 0.261 117 P C -0.900 176.455 177.300 0.091 0.000 1.352 117 P CA -0.022 63.125 63.100 0.079 0.000 0.891 117 P CB 0.452 32.188 31.700 0.060 0.000 1.383 118 N N 3.806 122.573 118.700 0.112 0.000 3.303 118 N HA -0.018 nan 4.740 nan 0.000 0.304 118 N C -1.432 174.154 175.510 0.127 0.000 1.302 118 N CA -0.150 52.968 53.050 0.114 0.000 1.213 118 N CB -1.698 36.855 38.487 0.109 0.000 1.481 118 N HN 0.001 8.379 8.380 0.129 0.079 0.546 119 N N -1.650 117.127 118.700 0.129 0.000 2.381 119 N HA 0.120 nan 4.740 nan 0.000 0.257 119 N C 1.016 176.597 175.510 0.120 0.000 1.409 119 N CA -0.491 52.644 53.050 0.141 0.000 0.836 119 N CB 0.301 38.847 38.487 0.099 0.000 1.384 119 N HN -0.432 7.954 8.380 0.108 0.059 0.490 120 T N 3.956 118.555 114.554 0.076 0.000 2.699 120 T HA -0.294 nan 4.350 nan 0.000 0.268 120 T C 0.992 175.623 174.700 -0.115 0.000 1.036 120 T CA 4.913 66.962 62.100 -0.086 0.000 1.147 120 T CB -0.223 68.497 68.868 -0.247 0.000 0.862 120 T HN 0.026 8.753 8.240 0.118 -0.416 0.446 121 H N -1.467 117.643 119.070 0.067 0.000 2.519 121 H HA 0.398 nan 4.556 nan 0.000 0.289 121 H C 0.458 175.850 175.328 0.106 0.000 1.040 121 H CA -2.433 53.606 56.048 -0.016 0.000 1.165 121 H CB -1.036 28.527 29.762 -0.332 0.000 1.462 121 H HN -0.457 7.842 8.280 0.050 0.011 0.555 122 E N 1.326 121.646 120.200 0.201 0.000 2.058 122 E HA -0.467 nan 4.350 nan 0.000 0.194 122 E C 1.706 178.372 176.600 0.110 0.000 0.997 122 E CA 3.973 60.461 56.400 0.146 0.000 0.801 122 E CB -0.102 29.659 29.700 0.101 0.000 0.746 122 E HN -0.248 8.031 8.360 0.163 0.179 0.450 123 Q N -3.082 116.782 119.800 0.107 0.000 2.084 123 Q HA -0.285 nan 4.340 nan 0.000 0.202 123 Q C 2.418 178.468 176.000 0.084 0.000 0.978 123 Q CA 2.918 58.767 55.803 0.077 0.000 0.844 123 Q CB -1.077 27.703 28.738 0.070 0.000 0.898 123 Q HN 0.335 8.673 8.270 0.114 0.000 0.426 124 H N 1.296 120.388 119.070 0.036 0.000 2.319 124 H HA -0.226 nan 4.556 nan 0.000 0.299 124 H C 2.261 177.590 175.328 0.002 0.000 1.092 124 H CA 3.307 59.358 56.048 0.006 0.000 1.302 124 H CB -0.230 29.517 29.762 -0.026 0.000 1.373 124 H HN -0.100 8.323 8.280 0.239 0.000 0.497 125 L N -2.410 118.797 121.223 -0.026 0.000 2.141 125 L HA -0.366 nan 4.340 nan 0.000 0.209 125 L C 2.329 179.154 176.870 -0.075 0.000 1.094 125 L CA 2.856 57.650 54.840 -0.075 0.000 0.763 125 L CB -0.585 41.513 42.059 0.065 0.000 0.908 125 L HN -0.101 8.209 8.230 0.134 0.000 0.437 126 R N -0.594 119.885 120.500 -0.036 0.000 2.092 126 R HA -0.374 nan 4.340 nan 0.000 0.231 126 R C 2.300 178.551 176.300 -0.082 0.000 1.119 126 R CA 3.958 60.032 56.100 -0.043 0.000 0.970 126 R CB -0.131 30.157 30.300 -0.020 0.000 0.864 126 R HN 0.191 8.382 8.270 0.002 0.080 0.440 127 K N -0.966 119.376 120.400 -0.097 0.000 2.148 127 K HA -0.230 nan 4.320 nan 0.000 0.204 127 K C 2.587 179.105 176.600 -0.137 0.000 1.050 127 K CA 2.781 59.004 56.287 -0.107 0.000 0.942 127 K CB -0.944 31.507 32.500 -0.082 0.000 0.724 127 K HN 0.004 8.202 8.250 -0.087 0.000 0.446 128 S N 0.810 116.397 115.700 -0.187 0.000 2.387 128 S HA -0.253 nan 4.470 nan 0.000 0.226 128 S C 1.745 176.280 174.600 -0.108 0.000 1.026 128 S CA 3.937 62.037 58.200 -0.166 0.000 0.972 128 S CB -0.373 62.693 63.200 -0.223 0.000 0.814 128 S HN -0.451 7.637 8.310 -0.238 0.079 0.477 129 E N 2.227 122.374 120.200 -0.089 0.000 2.106 129 E HA -0.263 nan 4.350 nan 0.000 0.192 129 E C 1.936 178.420 176.600 -0.194 0.000 0.984 129 E CA 2.949 59.318 56.400 -0.052 0.000 0.806 129 E CB -0.057 29.645 29.700 0.004 0.000 0.750 129 E HN -0.205 8.018 8.360 -0.096 0.080 0.458 130 A N -1.205 121.498 122.820 -0.195 0.000 1.972 130 A HA -0.273 nan 4.320 nan 0.000 0.219 130 A C 2.224 179.678 177.584 -0.218 0.000 1.169 130 A CA 3.136 55.031 52.037 -0.238 0.000 0.635 130 A CB -0.849 18.052 19.000 -0.166 0.000 0.810 130 A HN -0.177 7.884 8.150 -0.148 0.000 0.446 131 Q N -0.530 119.176 119.800 -0.156 0.000 2.049 131 Q HA -0.263 nan 4.340 nan 0.000 0.198 131 Q C 2.117 178.048 176.000 -0.115 0.000 0.971 131 Q CA 2.328 58.060 55.803 -0.118 0.000 0.833 131 Q CB -0.496 28.191 28.738 -0.085 0.000 0.896 131 Q HN -0.417 7.667 8.270 -0.139 0.102 0.434 132 A N -0.244 122.516 122.820 -0.101 0.000 1.908 132 A HA -0.344 nan 4.320 nan 0.000 0.218 132 A C 2.096 179.626 177.584 -0.091 0.000 1.181 132 A CA 3.264 55.287 52.037 -0.023 0.000 0.627 132 A CB -0.789 18.277 19.000 0.110 0.000 0.818 132 A HN -0.194 7.896 8.150 -0.099 0.000 0.445 133 K N -1.666 118.470 120.400 -0.439 0.000 2.002 133 K HA -0.313 nan 4.320 nan 0.000 0.209 133 K C 3.079 179.499 176.600 -0.299 0.000 1.048 133 K CA 3.645 59.498 56.287 -0.723 0.000 0.930 133 K CB 0.037 31.908 32.500 -1.049 0.000 0.714 133 K HN -0.116 7.857 8.250 -0.456 0.004 0.438 134 K N -1.647 118.615 120.400 -0.230 0.000 2.147 134 K HA -0.288 nan 4.320 nan 0.000 0.205 134 K C 2.196 178.748 176.600 -0.079 0.000 1.049 134 K CA 2.737 58.942 56.287 -0.136 0.000 0.936 134 K CB -0.284 32.146 32.500 -0.118 0.000 0.722 134 K HN -0.219 7.877 8.250 -0.257 0.000 0.446 135 E N -2.588 117.573 120.200 -0.065 0.000 2.502 135 E HA -0.097 nan 4.350 nan 0.000 0.194 135 E C -0.721 175.878 176.600 -0.001 0.000 1.062 135 E CA -0.074 56.309 56.400 -0.028 0.000 0.867 135 E CB -0.114 29.573 29.700 -0.022 0.000 0.888 135 E HN -0.331 7.884 8.360 -0.085 0.095 0.510 136 K N -3.685 116.720 120.400 0.008 0.000 3.148 136 K HA -0.393 nan 4.320 nan 0.000 0.267 136 K C -0.422 176.228 176.600 0.083 0.000 0.996 136 K CA 0.361 56.688 56.287 0.068 0.000 0.737 136 K CB -3.006 29.520 32.500 0.044 0.000 1.308 136 K HN -0.120 7.880 8.250 -0.032 0.231 0.470 137 L N -1.818 119.467 121.223 0.103 0.000 2.349 137 L HA 0.081 nan 4.340 nan 0.000 0.275 137 L C 1.099 177.902 176.870 -0.112 0.000 1.115 137 L CA 0.217 55.068 54.840 0.018 0.000 0.820 137 L CB 0.371 42.434 42.059 0.006 0.000 1.135 137 L HN 0.054 8.369 8.230 0.141 0.000 0.445 138 N N 2.729 121.280 118.700 -0.248 0.000 1.742 138 N HA -0.587 nan 4.740 nan 0.000 0.145 138 N C 2.220 177.142 175.510 -0.980 0.000 0.356 138 N CA 3.387 56.012 53.050 -0.708 0.000 1.291 138 N CB -1.225 36.739 38.487 -0.872 0.000 1.350 138 N HN 0.495 8.795 8.380 -0.135 0.000 0.415 139 I N 0.416 120.302 120.570 -1.140 0.000 2.315 139 I HA -0.381 nan 4.170 nan 0.000 0.251 139 I C 1.256 177.004 176.117 -0.615 0.000 1.125 139 I CA 3.476 64.243 61.300 -0.890 0.000 1.392 139 I CB 0.090 37.487 38.000 -1.004 0.000 1.065 139 I HN -0.261 7.321 8.210 -1.047 0.000 0.424 140 W N -1.635 119.548 121.300 -0.196 0.000 3.305 140 W HA 0.017 nan 4.660 nan 0.000 0.392 140 W C -0.242 176.230 176.519 -0.078 0.000 1.121 140 W CA -1.566 55.714 57.345 -0.109 0.000 1.909 140 W CB -0.329 29.067 29.460 -0.106 0.000 1.065 140 W HN 0.128 7.966 8.180 -0.374 0.118 0.714 141 S N 0.000 115.746 115.700 0.076 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.247 58.200 0.078 0.000 1.107 141 S CB 0.000 63.232 63.200 0.053 0.000 0.593 141 S HN 0.000 8.142 8.310 -0.026 0.153 0.517