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 1syd_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.672 176.600 0.120 0.000 0.988 6 K CA 0.000 56.330 56.287 0.072 0.000 0.838 6 K CB 0.000 32.538 32.500 0.063 0.000 1.064 7 L N 2.807 124.091 121.223 0.101 0.000 2.475 7 L HA 0.489 4.816 4.340 -0.022 0.000 0.253 7 L C 0.044 177.003 176.870 0.149 0.000 1.198 7 L CA -0.515 54.387 54.840 0.103 0.000 0.814 7 L CB 0.347 42.461 42.059 0.092 0.000 1.134 7 L HN 0.831 nan 8.230 nan 0.000 0.478 8 H N -2.075 117.064 119.070 0.116 0.000 2.930 8 H HA 0.495 5.038 4.556 -0.022 0.000 0.371 8 H C -1.504 173.879 175.328 0.091 0.000 1.169 8 H CA -1.174 54.920 56.048 0.078 0.000 1.157 8 H CB 1.031 30.835 29.762 0.071 0.000 1.789 8 H HN 0.286 nan 8.280 nan 0.000 0.547 9 K N 1.847 122.298 120.400 0.084 0.000 2.174 9 K HA 0.291 4.597 4.320 -0.022 0.000 0.275 9 K C -0.576 176.105 176.600 0.134 0.000 1.015 9 K CA -0.545 55.759 56.287 0.028 0.000 0.933 9 K CB 1.137 33.569 32.500 -0.113 0.000 1.025 9 K HN 0.639 nan 8.250 nan 0.000 0.463 10 E N 2.858 123.145 120.200 0.146 0.000 2.256 10 E HA 0.302 4.639 4.350 -0.022 0.000 0.267 10 E C -2.487 174.205 176.600 0.153 0.000 0.892 10 E CA -2.294 54.234 56.400 0.214 0.000 0.775 10 E CB 1.916 31.849 29.700 0.389 0.000 1.207 10 E HN 0.340 nan 8.360 nan 0.000 0.420 11 P HA 0.252 nan 4.420 nan 0.000 0.274 11 P C -1.259 176.109 177.300 0.113 0.000 1.237 11 P CA -0.179 62.969 63.100 0.081 0.000 0.793 11 P CB 1.075 32.806 31.700 0.052 0.000 0.977 12 A N 1.054 123.920 122.820 0.076 0.000 2.602 12 A HA 0.744 5.051 4.320 -0.022 0.000 0.290 12 A C -1.096 176.516 177.584 0.045 0.000 1.114 12 A CA -0.438 51.652 52.037 0.088 0.000 0.683 12 A CB 1.024 20.054 19.000 0.050 0.000 1.281 12 A HN 0.412 nan 8.150 nan 0.000 0.416 13 T N 1.269 115.856 114.554 0.054 0.000 2.848 13 T HA 0.492 4.829 4.350 -0.022 0.000 0.285 13 T C -0.452 174.271 174.700 0.039 0.000 0.995 13 T CA -0.359 61.765 62.100 0.039 0.000 0.970 13 T CB 1.143 70.035 68.868 0.041 0.000 0.976 13 T HN 0.851 nan 8.240 nan 0.000 0.441 14 L N 4.112 125.349 121.223 0.023 0.000 2.490 14 L HA 0.320 4.647 4.340 -0.022 0.000 0.274 14 L C 0.447 177.339 176.870 0.037 0.000 1.201 14 L CA 0.590 55.445 54.840 0.026 0.000 0.869 14 L CB -0.117 41.949 42.059 0.012 0.000 1.123 14 L HN 0.754 nan 8.230 nan 0.000 0.484 15 I N 2.375 122.975 120.570 0.049 0.000 2.962 15 I HA 0.208 4.365 4.170 -0.022 0.000 0.246 15 I C 0.378 176.517 176.117 0.038 0.000 1.091 15 I CA 0.001 61.331 61.300 0.049 0.000 1.469 15 I CB 0.061 38.099 38.000 0.063 0.000 1.324 15 I HN 0.581 nan 8.210 nan 0.000 0.461 16 K N 0.946 121.372 120.400 0.042 0.000 2.569 16 K HA 0.556 4.863 4.320 -0.022 0.000 0.259 16 K C -1.670 174.951 176.600 0.036 0.000 0.932 16 K CA -0.610 55.697 56.287 0.033 0.000 0.833 16 K CB 2.059 34.578 32.500 0.031 0.000 1.340 16 K HN 0.088 nan 8.250 nan 0.000 0.429 17 A N 4.498 127.334 122.820 0.026 0.000 2.366 17 A HA 0.371 4.678 4.320 -0.022 0.000 0.272 17 A C 0.663 178.264 177.584 0.028 0.000 1.135 17 A CA -0.354 51.700 52.037 0.028 0.000 0.804 17 A CB -0.034 18.979 19.000 0.021 0.000 1.064 17 A HN 0.777 nan 8.150 nan 0.000 0.499 18 I N 0.548 121.137 120.570 0.032 0.000 2.729 18 I HA 0.135 4.291 4.170 -0.022 0.000 0.256 18 I C 0.715 176.846 176.117 0.023 0.000 1.115 18 I CA 0.834 62.149 61.300 0.024 0.000 1.446 18 I CB 0.164 38.177 38.000 0.022 0.000 1.176 18 I HN 0.888 nan 8.210 nan 0.000 0.446 19 D N -1.270 119.148 120.400 0.030 0.000 2.970 19 D HA 0.078 4.705 4.640 -0.022 0.000 0.344 19 D C 0.898 177.225 176.300 0.046 0.000 1.365 19 D CA 0.180 54.200 54.000 0.033 0.000 0.910 19 D CB 0.262 41.077 40.800 0.025 0.000 1.445 19 D HN -0.053 nan 8.370 nan 0.000 0.532 20 G N -0.389 108.441 108.800 0.049 0.000 2.440 20 G HA2 -0.166 3.781 3.960 -0.022 0.000 0.218 20 G HA3 -0.166 3.781 3.960 -0.022 0.000 0.218 20 G C 0.748 175.681 174.900 0.056 0.000 1.154 20 G CA 1.802 46.938 45.100 0.061 0.000 0.767 20 G HN 0.720 nan 8.290 nan 0.000 0.552 21 D N -1.510 118.917 120.400 0.044 0.000 2.479 21 D HA 0.188 4.815 4.640 -0.022 0.000 0.218 21 D C 0.150 176.474 176.300 0.041 0.000 1.177 21 D CA -0.166 53.859 54.000 0.043 0.000 0.830 21 D CB 0.097 40.924 40.800 0.044 0.000 1.014 21 D HN 0.034 nan 8.370 nan 0.000 0.503 22 T N 0.362 114.941 114.554 0.041 0.000 2.879 22 T HA 0.578 4.915 4.350 -0.022 0.000 0.290 22 T C -0.588 174.147 174.700 0.057 0.000 0.993 22 T CA -0.735 61.393 62.100 0.046 0.000 0.975 22 T CB 2.107 70.988 68.868 0.022 0.000 0.981 22 T HN 0.153 nan 8.240 nan 0.000 0.439 23 V N 0.637 120.604 119.914 0.087 0.000 2.925 23 V HA 0.813 4.919 4.120 -0.022 0.000 0.311 23 V C -0.943 175.235 176.094 0.140 0.000 1.104 23 V CA -1.268 61.084 62.300 0.087 0.000 0.954 23 V CB 2.185 34.041 31.823 0.056 0.000 1.022 23 V HN 0.710 nan 8.190 nan 0.000 0.427 24 K N 2.924 123.393 120.400 0.115 0.000 2.213 24 K HA 0.823 5.129 4.320 -0.022 0.000 0.270 24 K C -1.209 175.484 176.600 0.156 0.000 1.002 24 K CA -0.455 55.920 56.287 0.147 0.000 0.868 24 K CB 1.253 33.810 32.500 0.094 0.000 1.093 24 K HN 0.835 nan 8.250 nan 0.000 0.454 25 L N 3.146 124.514 121.223 0.242 0.000 2.333 25 L HA 0.563 4.890 4.340 -0.022 0.000 0.263 25 L C -0.652 176.364 176.870 0.242 0.000 1.014 25 L CA -1.421 53.533 54.840 0.190 0.000 0.820 25 L CB 1.835 43.955 42.059 0.102 0.000 1.352 25 L HN 0.563 nan 8.230 nan 0.000 0.421 26 M N 2.349 122.059 119.600 0.183 0.000 2.084 26 M HA 0.329 4.795 4.480 -0.022 0.000 0.351 26 M C -1.491 174.958 176.300 0.248 0.000 1.240 26 M CA -0.033 55.375 55.300 0.179 0.000 1.083 26 M CB 0.340 33.003 32.600 0.105 0.000 1.593 26 M HN 0.379 nan 8.290 nan 0.000 0.463 27 Y N 4.748 125.153 120.300 0.176 0.000 2.361 27 Y HA 0.402 4.939 4.550 -0.022 0.000 0.337 27 Y C -0.151 175.848 175.900 0.166 0.000 0.965 27 Y CA -0.809 57.410 58.100 0.198 0.000 1.091 27 Y CB 1.121 39.808 38.460 0.379 0.000 1.182 27 Y HN 0.829 nan 8.280 nan 0.000 0.450 28 K N 4.851 124.964 120.400 -0.478 0.000 3.077 28 K HA -0.232 4.075 4.320 -0.022 0.000 0.264 28 K C 0.863 177.391 176.600 -0.121 0.000 1.008 28 K CA 1.037 57.107 56.287 -0.361 0.000 0.740 28 K CB -1.589 30.608 32.500 -0.505 0.000 1.273 28 K HN 1.409 nan 8.250 nan 0.000 0.477 29 G N 0.112 108.881 108.800 -0.051 0.000 2.168 29 G HA2 -0.373 3.573 3.960 -0.022 0.000 0.263 29 G HA3 -0.373 3.573 3.960 -0.022 0.000 0.263 29 G C -0.144 174.777 174.900 0.036 0.000 0.977 29 G CA 1.045 46.145 45.100 0.001 0.000 0.659 29 G HN 0.642 nan 8.290 nan 0.000 0.533 30 Q N -0.216 119.627 119.800 0.071 0.000 2.377 30 Q HA 0.720 5.046 4.340 -0.022 0.000 0.271 30 Q C -3.107 172.980 176.000 0.146 0.000 1.077 30 Q CA -2.638 53.222 55.803 0.095 0.000 0.820 30 Q CB 3.096 31.888 28.738 0.089 0.000 1.347 30 Q HN 0.195 nan 8.270 nan 0.000 0.444 31 P HA 0.183 nan 4.420 nan 0.000 0.276 31 P C -1.048 176.329 177.300 0.128 0.000 1.230 31 P CA 0.004 63.179 63.100 0.125 0.000 0.776 31 P CB 0.762 32.512 31.700 0.083 0.000 0.888 32 M N 1.247 120.943 119.600 0.160 0.000 2.413 32 M HA 0.234 4.700 4.480 -0.022 0.000 0.287 32 M C -0.969 175.375 176.300 0.072 0.000 1.186 32 M CA -0.312 55.031 55.300 0.071 0.000 0.927 32 M CB 2.607 35.248 32.600 0.068 0.000 1.715 32 M HN 0.108 nan 8.290 nan 0.000 0.478 33 T N 3.153 117.677 114.554 -0.049 0.000 2.806 33 T HA 0.555 4.891 4.350 -0.022 0.000 0.290 33 T C -1.049 173.544 174.700 -0.178 0.000 0.966 33 T CA 0.057 62.151 62.100 -0.010 0.000 1.060 33 T CB 0.167 69.027 68.868 -0.013 0.000 0.927 33 T HN 0.271 nan 8.240 nan 0.000 0.485 34 F N 2.077 122.020 119.950 -0.013 0.000 2.480 34 F HA 0.629 5.143 4.527 -0.023 0.000 0.329 34 F C 0.458 176.233 175.800 -0.042 0.000 1.091 34 F CA -1.149 56.824 58.000 -0.045 0.000 0.972 34 F CB 1.646 40.589 39.000 -0.095 0.000 1.150 34 F HN 0.271 nan 8.300 nan 0.000 0.467 35 R N 3.458 124.020 120.500 0.104 0.000 2.387 35 R HA 0.504 4.830 4.340 -0.022 0.000 0.314 35 R C -1.469 174.857 176.300 0.044 0.000 0.958 35 R CA -0.465 55.666 56.100 0.051 0.000 0.846 35 R CB 0.599 30.903 30.300 0.006 0.000 1.147 35 R HN 0.718 nan 8.270 nan 0.000 0.447 36 L N 5.714 126.955 121.223 0.030 0.000 2.513 36 L HA 0.112 4.439 4.340 -0.022 0.000 0.272 36 L C 0.413 177.270 176.870 -0.023 0.000 1.187 36 L CA 0.020 54.858 54.840 -0.003 0.000 0.895 36 L CB 0.214 42.284 42.059 0.018 0.000 1.147 36 L HN 0.545 nan 8.230 nan 0.000 0.483 37 L N 4.977 126.127 121.223 -0.122 0.000 2.467 37 L HA 0.014 4.341 4.340 -0.022 0.000 0.270 37 L C 1.138 178.020 176.870 0.020 0.000 1.205 37 L CA -0.113 54.646 54.840 -0.135 0.000 0.828 37 L CB 0.452 42.193 42.059 -0.530 0.000 1.101 37 L HN 0.653 nan 8.230 nan 0.000 0.479 38 L N 1.305 122.578 121.223 0.082 0.000 4.367 38 L HA -0.230 4.096 4.340 -0.022 0.000 0.424 38 L C -0.233 176.702 176.870 0.110 0.000 1.152 38 L CA 0.323 55.238 54.840 0.124 0.000 0.974 38 L CB -1.986 40.187 42.059 0.189 0.000 2.012 38 L HN 0.544 nan 8.230 nan 0.000 0.922 39 V N -4.931 115.051 119.914 0.114 0.000 3.130 39 V HA 0.928 5.035 4.120 -0.022 0.000 0.310 39 V C -0.902 175.267 176.094 0.126 0.000 1.158 39 V CA -0.658 61.694 62.300 0.086 0.000 1.029 39 V CB 2.771 34.629 31.823 0.059 0.000 1.057 39 V HN 0.084 nan 8.190 nan 0.000 0.436 40 D N 1.355 121.799 120.400 0.074 0.000 2.602 40 D HA 0.587 5.214 4.640 -0.022 0.000 0.245 40 D C -0.271 176.040 176.300 0.017 0.000 1.325 40 D CA 0.185 54.237 54.000 0.085 0.000 0.952 40 D CB 1.911 42.767 40.800 0.094 0.000 1.317 40 D HN 1.162 nan 8.370 nan 0.000 0.577 41 T N 1.208 115.777 114.554 0.024 0.000 2.922 41 T HA 0.692 5.029 4.350 -0.022 0.000 0.285 41 T C -2.399 172.303 174.700 0.004 0.000 1.005 41 T CA -1.923 60.175 62.100 -0.004 0.000 1.061 41 T CB 1.382 70.254 68.868 0.007 0.000 1.007 41 T HN 0.066 nan 8.240 nan 0.000 0.502 42 P HA 0.199 nan 4.420 nan 0.000 0.266 42 P C -0.134 177.174 177.300 0.013 0.000 1.195 42 P CA -0.105 62.994 63.100 -0.001 0.000 0.768 42 P CB 0.321 32.026 31.700 0.009 0.000 0.838 43 E N 1.294 121.502 120.200 0.013 0.000 2.383 43 E HA 0.189 4.526 4.350 -0.022 0.000 0.264 43 E C 0.667 177.279 176.600 0.021 0.000 1.050 43 E CA 0.354 56.768 56.400 0.024 0.000 0.896 43 E CB 0.195 29.914 29.700 0.032 0.000 0.982 43 E HN 0.500 nan 8.360 nan 0.000 0.424 44 T N 0.246 114.815 114.554 0.025 0.000 3.130 44 T HA 0.255 4.592 4.350 -0.022 0.000 0.288 44 T C 0.344 175.053 174.700 0.015 0.000 0.936 44 T CA -0.396 61.714 62.100 0.016 0.000 0.897 44 T CB 0.150 69.025 68.868 0.012 0.000 1.178 44 T HN 0.420 nan 8.240 nan 0.000 0.543 45 K N -0.355 120.061 120.400 0.027 0.000 2.538 45 K HA 0.180 4.487 4.320 -0.022 0.000 0.215 45 K C 0.029 176.632 176.600 0.004 0.000 1.345 45 K CA -0.378 55.912 56.287 0.004 0.000 0.985 45 K CB 0.342 32.832 32.500 -0.016 0.000 1.116 45 K HN 0.360 nan 8.250 nan 0.000 0.582 46 H N 4.683 123.739 119.070 -0.023 0.000 2.646 46 H HA 0.122 4.664 4.556 -0.023 0.000 0.325 46 H C -1.687 173.633 175.328 -0.014 0.000 1.075 46 H CA -1.438 54.597 56.048 -0.022 0.000 1.421 46 H CB 1.681 31.429 29.762 -0.023 0.000 1.461 46 H HN -0.140 nan 8.280 nan 0.000 0.525 47 P HA -0.132 nan 4.420 nan 0.000 0.223 47 P C 1.287 178.697 177.300 0.184 0.000 1.151 47 P CA 0.949 64.112 63.100 0.105 0.000 0.787 47 P CB 0.520 32.231 31.700 0.018 0.000 0.788 48 K N 1.107 121.740 120.400 0.389 0.000 2.057 48 K HA -0.106 4.200 4.320 -0.022 0.000 0.206 48 K C 1.874 178.498 176.600 0.041 0.000 1.050 48 K CA 1.351 57.721 56.287 0.139 0.000 0.935 48 K CB 0.016 32.459 32.500 -0.095 0.000 0.715 48 K HN 0.054 nan 8.250 nan 0.000 0.439 49 K N -0.680 119.748 120.400 0.048 0.000 2.335 49 K HA 0.175 4.481 4.320 -0.022 0.000 0.195 49 K C 0.877 177.489 176.600 0.021 0.000 1.058 49 K CA 0.422 56.716 56.287 0.011 0.000 0.988 49 K CB 0.846 33.342 32.500 -0.006 0.000 0.880 49 K HN 0.377 nan 8.250 nan 0.000 0.513 50 G N 1.167 109.992 108.800 0.042 0.000 2.527 50 G HA2 -0.248 3.699 3.960 -0.022 0.000 0.227 50 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.227 50 G C -0.682 174.228 174.900 0.016 0.000 1.291 50 G CA -0.518 44.595 45.100 0.022 0.000 0.904 50 G HN -0.023 nan 8.290 nan 0.000 0.577 51 V N 2.511 122.424 119.914 -0.002 0.000 2.240 51 V HA 0.338 4.445 4.120 -0.022 0.000 0.265 51 V C 0.681 176.759 176.094 -0.026 0.000 1.073 51 V CA -0.167 62.127 62.300 -0.010 0.000 0.857 51 V CB 0.369 32.183 31.823 -0.015 0.000 1.114 51 V HN 0.620 nan 8.190 nan 0.000 0.469 52 E N 2.816 123.004 120.200 -0.020 0.000 2.422 52 E HA 0.120 4.457 4.350 -0.022 0.000 0.260 52 E C 0.063 176.628 176.600 -0.059 0.000 1.108 52 E CA -0.334 56.046 56.400 -0.034 0.000 0.943 52 E CB 1.146 30.832 29.700 -0.023 0.000 0.961 52 E HN 0.417 nan 8.360 nan 0.000 0.443 53 K N 0.981 121.328 120.400 -0.089 0.000 2.448 53 K HA -0.083 4.224 4.320 -0.022 0.000 0.278 53 K C -0.745 175.794 176.600 -0.101 0.000 1.009 53 K CA 0.307 56.472 56.287 -0.203 0.000 0.995 53 K CB 0.098 32.449 32.500 -0.249 0.000 0.917 53 K HN 0.521 nan 8.250 nan 0.000 0.481 54 Y N -0.106 120.154 120.300 -0.067 0.000 4.936 54 Y HA -0.282 4.263 4.550 -0.009 0.000 0.260 54 Y C 1.362 177.229 175.900 -0.055 0.000 0.928 54 Y CA 0.967 59.025 58.100 -0.071 0.000 1.869 54 Y CB -2.096 36.295 38.460 -0.114 0.000 1.344 54 Y HN 0.931 nan 8.280 nan 0.000 0.521 55 G N 0.110 108.939 108.800 0.048 0.000 2.459 55 G HA2 -0.214 3.733 3.960 -0.022 0.000 0.217 55 G HA3 -0.214 3.733 3.960 -0.022 0.000 0.217 55 G C -0.449 174.475 174.900 0.040 0.000 1.183 55 G CA 1.660 46.780 45.100 0.033 0.000 0.776 55 G HN 0.407 nan 8.290 nan 0.000 0.552 56 P HA -0.031 nan 4.420 nan 0.000 0.215 56 P C 1.469 178.806 177.300 0.062 0.000 1.153 56 P CA 1.374 64.492 63.100 0.030 0.000 0.853 56 P CB 0.048 31.752 31.700 0.006 0.000 0.788 57 E N -0.347 119.906 120.200 0.089 0.000 2.072 57 E HA -0.096 4.240 4.350 -0.022 0.000 0.191 57 E C 2.158 178.838 176.600 0.134 0.000 0.985 57 E CA 1.471 57.949 56.400 0.129 0.000 0.801 57 E CB -1.268 28.550 29.700 0.196 0.000 0.750 57 E HN 0.136 nan 8.360 nan 0.000 0.452 58 A N 0.372 123.251 122.820 0.098 0.000 1.898 58 A HA -0.159 4.147 4.320 -0.022 0.000 0.216 58 A C 2.324 179.981 177.584 0.121 0.000 1.181 58 A CA 1.748 53.828 52.037 0.073 0.000 0.620 58 A CB -0.592 18.419 19.000 0.018 0.000 0.819 58 A HN 0.203 nan 8.150 nan 0.000 0.442 59 S N 0.124 115.879 115.700 0.091 0.000 2.356 59 S HA -0.056 4.401 4.470 -0.022 0.000 0.223 59 S C 2.329 176.985 174.600 0.093 0.000 1.032 59 S CA 1.225 59.473 58.200 0.080 0.000 1.005 59 S CB -0.529 62.701 63.200 0.051 0.000 0.867 59 S HN 0.799 nan 8.310 nan 0.000 0.449 60 A N 1.054 123.934 122.820 0.099 0.000 1.902 60 A HA -0.083 4.224 4.320 -0.022 0.000 0.217 60 A C 1.893 179.538 177.584 0.101 0.000 1.181 60 A CA 1.445 53.533 52.037 0.085 0.000 0.623 60 A CB -0.903 18.147 19.000 0.083 0.000 0.818 60 A HN 0.468 nan 8.150 nan 0.000 0.443 61 F N 1.335 121.292 119.950 0.011 0.000 2.046 61 F HA -0.200 4.314 4.527 -0.021 0.000 0.297 61 F C 2.600 178.401 175.800 0.001 0.000 1.123 61 F CA 2.524 60.527 58.000 0.005 0.000 1.199 61 F CB -0.759 38.243 39.000 0.003 0.000 0.972 61 F HN 0.225 nan 8.300 nan 0.000 0.474 62 T N 0.564 115.274 114.554 0.260 0.000 2.635 62 T HA -0.309 4.028 4.350 -0.022 0.000 0.267 62 T C 1.958 176.661 174.700 0.006 0.000 1.040 62 T CA 1.966 64.142 62.100 0.127 0.000 1.156 62 T CB -0.472 68.475 68.868 0.132 0.000 0.863 62 T HN 0.266 nan 8.240 nan 0.000 0.430 63 K N 1.042 121.452 120.400 0.016 0.000 2.044 63 K HA -0.201 4.105 4.320 -0.022 0.000 0.210 63 K C 2.446 179.018 176.600 -0.046 0.000 1.049 63 K CA 1.430 57.713 56.287 -0.007 0.000 0.927 63 K CB -0.107 32.398 32.500 0.008 0.000 0.713 63 K HN 0.021 nan 8.250 nan 0.000 0.443 64 K N 0.895 121.246 120.400 -0.081 0.000 2.032 64 K HA -0.185 4.121 4.320 -0.022 0.000 0.209 64 K C 2.140 178.650 176.600 -0.151 0.000 1.048 64 K CA 1.921 58.136 56.287 -0.119 0.000 0.927 64 K CB -0.262 32.147 32.500 -0.151 0.000 0.712 64 K HN 0.330 nan 8.250 nan 0.000 0.441 65 M N 0.778 120.245 119.600 -0.221 0.000 2.086 65 M HA -0.176 4.290 4.480 -0.022 0.000 0.261 65 M C 2.017 178.257 176.300 -0.100 0.000 1.067 65 M CA 1.880 57.059 55.300 -0.202 0.000 1.116 65 M CB 0.043 32.478 32.600 -0.275 0.000 1.348 65 M HN 0.039 nan 8.290 nan 0.000 0.407 66 V N -2.944 116.931 119.914 -0.066 0.000 2.788 66 V HA -0.068 4.039 4.120 -0.022 0.000 0.251 66 V C 1.581 177.657 176.094 -0.030 0.000 1.068 66 V CA 1.517 63.794 62.300 -0.037 0.000 1.090 66 V CB -1.053 30.757 31.823 -0.023 0.000 0.710 66 V HN 0.487 nan 8.190 nan 0.000 0.467 67 E N 1.194 121.373 120.200 -0.035 0.000 2.152 67 E HA -0.090 4.247 4.350 -0.022 0.000 0.192 67 E C 1.702 178.286 176.600 -0.026 0.000 0.983 67 E CA 1.383 57.768 56.400 -0.024 0.000 0.818 67 E CB -0.210 29.476 29.700 -0.023 0.000 0.758 67 E HN 0.756 nan 8.360 nan 0.000 0.467 68 N N 0.185 118.862 118.700 -0.039 0.000 2.398 68 N HA 0.093 4.820 4.740 -0.022 0.000 0.188 68 N C -0.190 175.303 175.510 -0.029 0.000 1.122 68 N CA -0.510 52.518 53.050 -0.036 0.000 0.866 68 N CB 0.510 38.966 38.487 -0.052 0.000 0.970 68 N HN -0.012 nan 8.380 nan 0.000 0.462 69 A N 0.939 123.744 122.820 -0.026 0.000 2.340 69 A HA 0.181 4.488 4.320 -0.022 0.000 0.268 69 A C 0.948 178.527 177.584 -0.007 0.000 1.100 69 A CA -0.273 51.755 52.037 -0.015 0.000 0.803 69 A CB 0.720 19.713 19.000 -0.012 0.000 1.043 69 A HN 0.147 nan 8.150 nan 0.000 0.488 70 K N 0.469 120.867 120.400 -0.003 0.000 2.137 70 K HA 0.024 4.331 4.320 -0.022 0.000 0.202 70 K C -0.050 176.553 176.600 0.004 0.000 1.052 70 K CA 1.041 57.328 56.287 -0.000 0.000 0.961 70 K CB 0.048 32.549 32.500 0.000 0.000 0.741 70 K HN 0.598 nan 8.250 nan 0.000 0.452 71 K N 0.832 121.236 120.400 0.007 0.000 2.427 71 K HA 0.451 4.758 4.320 -0.022 0.000 0.252 71 K C -1.036 175.575 176.600 0.018 0.000 0.931 71 K CA -0.353 55.941 56.287 0.012 0.000 0.793 71 K CB 2.524 35.031 32.500 0.012 0.000 1.211 71 K HN -0.103 nan 8.250 nan 0.000 0.426 72 I N 2.287 122.867 120.570 0.017 0.000 2.509 72 I HA 0.310 4.467 4.170 -0.022 0.000 0.293 72 I C -0.614 175.516 176.117 0.021 0.000 1.020 72 I CA -0.611 60.698 61.300 0.015 0.000 1.088 72 I CB 2.046 40.040 38.000 -0.011 0.000 1.267 72 I HN 0.543 nan 8.210 nan 0.000 0.430 73 E N 4.780 125.008 120.200 0.046 0.000 2.317 73 E HA 0.554 4.891 4.350 -0.022 0.000 0.270 73 E C -1.304 175.319 176.600 0.038 0.000 0.885 73 E CA -0.818 55.610 56.400 0.047 0.000 0.760 73 E CB 3.306 33.026 29.700 0.033 0.000 1.227 73 E HN 0.392 nan 8.360 nan 0.000 0.434 74 V N -0.706 119.174 119.914 -0.057 0.000 2.628 74 V HA 0.636 4.742 4.120 -0.022 0.000 0.306 74 V C -0.564 175.463 176.094 -0.111 0.000 1.045 74 V CA -0.605 61.553 62.300 -0.238 0.000 0.905 74 V CB 1.748 33.163 31.823 -0.681 0.000 0.997 74 V HN 0.816 nan 8.190 nan 0.000 0.436 75 E N 3.412 123.565 120.200 -0.078 0.000 2.279 75 E HA 0.466 4.803 4.350 -0.022 0.000 0.252 75 E C -1.573 175.030 176.600 0.005 0.000 0.894 75 E CA -0.645 55.795 56.400 0.066 0.000 0.785 75 E CB 1.228 31.145 29.700 0.362 0.000 1.237 75 E HN 0.678 nan 8.360 nan 0.000 0.418 76 F N 2.125 122.097 119.950 0.036 0.000 2.410 76 F HA 0.166 4.680 4.527 -0.022 0.000 0.334 76 F C 1.331 177.171 175.800 0.066 0.000 1.134 76 F CA 0.117 58.128 58.000 0.019 0.000 1.227 76 F CB 0.561 39.556 39.000 -0.009 0.000 1.194 76 F HN 0.495 nan 8.300 nan 0.000 0.571 77 D N 0.398 120.954 120.400 0.260 0.000 2.496 77 D HA 0.212 4.839 4.640 -0.022 0.000 0.283 77 D C 0.564 176.954 176.300 0.151 0.000 1.214 77 D CA -0.190 53.936 54.000 0.210 0.000 1.089 77 D CB 0.954 41.864 40.800 0.183 0.000 1.141 77 D HN 0.360 nan 8.370 nan 0.000 0.580 78 K N -0.703 119.763 120.400 0.110 0.000 2.367 78 K HA 0.312 4.619 4.320 -0.022 0.000 0.194 78 K C 0.937 177.573 176.600 0.060 0.000 1.027 78 K CA -0.256 56.078 56.287 0.077 0.000 1.075 78 K CB 0.580 33.117 32.500 0.063 0.000 0.845 78 K HN 0.250 nan 8.250 nan 0.000 0.529 79 G N 0.452 109.290 108.800 0.064 0.000 2.945 79 G HA2 0.117 4.063 3.960 -0.022 0.000 0.156 79 G HA3 0.117 4.063 3.960 -0.022 0.000 0.156 79 G C -0.776 174.141 174.900 0.028 0.000 1.375 79 G CA -0.698 44.429 45.100 0.044 0.000 1.039 79 G HN 0.098 nan 8.290 nan 0.000 0.586 80 Q N -0.285 119.526 119.800 0.018 0.000 2.330 80 Q HA 0.189 4.516 4.340 -0.022 0.000 0.279 80 Q C 0.886 176.893 176.000 0.012 0.000 1.024 80 Q CA 0.328 56.127 55.803 -0.007 0.000 0.900 80 Q CB 1.226 29.950 28.738 -0.024 0.000 1.221 80 Q HN 0.395 nan 8.270 nan 0.000 0.396 81 R N 0.462 120.943 120.500 -0.031 0.000 2.312 81 R HA 0.052 4.379 4.340 -0.022 0.000 0.205 81 R C 0.221 176.537 176.300 0.025 0.000 0.904 81 R CA 0.516 56.611 56.100 -0.008 0.000 1.052 81 R CB 0.576 30.688 30.300 -0.313 0.000 1.014 81 R HN 0.708 nan 8.270 nan 0.000 0.503 82 T N -1.334 113.205 114.554 -0.025 0.000 2.916 82 T HA 0.265 4.601 4.350 -0.022 0.000 0.305 82 T C -0.784 173.889 174.700 -0.045 0.000 1.119 82 T CA -1.201 60.875 62.100 -0.041 0.000 1.008 82 T CB 2.395 71.221 68.868 -0.070 0.000 1.129 82 T HN -0.004 nan 8.240 nan 0.000 0.480 83 D N 0.946 121.324 120.400 -0.037 0.000 2.506 83 D HA 0.240 4.867 4.640 -0.022 0.000 0.272 83 D C 1.311 177.553 176.300 -0.097 0.000 1.214 83 D CA -0.962 53.011 54.000 -0.046 0.000 1.067 83 D CB 0.778 41.586 40.800 0.014 0.000 1.117 83 D HN 0.777 nan 8.370 nan 0.000 0.578 84 K N -1.019 119.266 120.400 -0.193 0.000 2.362 84 K HA -0.132 4.175 4.320 -0.022 0.000 0.200 84 K C 0.817 177.168 176.600 -0.415 0.000 1.046 84 K CA 0.892 56.976 56.287 -0.337 0.000 0.952 84 K CB -0.498 31.741 32.500 -0.436 0.000 0.753 84 K HN 0.391 nan 8.250 nan 0.000 0.466 85 Y N 0.813 121.078 120.300 -0.057 0.000 2.466 85 Y HA 0.242 4.779 4.550 -0.021 0.000 0.272 85 Y C 1.429 177.296 175.900 -0.055 0.000 1.169 85 Y CA 0.236 58.307 58.100 -0.048 0.000 1.285 85 Y CB 0.540 38.975 38.460 -0.040 0.000 1.078 85 Y HN 0.357 nan 8.280 nan 0.000 0.523 86 G N 0.774 109.587 108.800 0.023 0.000 2.143 86 G HA2 -0.298 3.649 3.960 -0.022 0.000 0.249 86 G HA3 -0.298 3.649 3.960 -0.022 0.000 0.249 86 G C 0.245 175.116 174.900 -0.048 0.000 0.981 86 G CA -0.370 44.719 45.100 -0.018 0.000 0.665 86 G HN 0.342 nan 8.290 nan 0.000 0.528 87 R N 0.372 120.854 120.500 -0.030 0.000 2.357 87 R HA 0.500 4.827 4.340 -0.022 0.000 0.296 87 R C 1.041 177.233 176.300 -0.179 0.000 1.052 87 R CA 0.102 56.137 56.100 -0.109 0.000 0.988 87 R CB 0.937 31.212 30.300 -0.042 0.000 1.025 87 R HN 0.270 nan 8.270 nan 0.000 0.469 88 G N 2.792 111.334 108.800 -0.430 0.000 2.406 88 G HA2 0.271 4.218 3.960 -0.022 0.000 0.251 88 G HA3 0.271 4.218 3.960 -0.022 0.000 0.251 88 G C -0.258 174.591 174.900 -0.085 0.000 1.271 88 G CA -0.603 44.267 45.100 -0.384 0.000 0.859 88 G HN 0.385 nan 8.290 nan 0.000 0.540 89 L N 2.106 123.391 121.223 0.104 0.000 2.277 89 L HA 0.635 4.962 4.340 -0.022 0.000 0.284 89 L C 0.489 177.365 176.870 0.010 0.000 1.028 89 L CA -0.330 54.547 54.840 0.063 0.000 0.835 89 L CB 0.921 43.013 42.059 0.054 0.000 1.215 89 L HN 0.686 nan 8.230 nan 0.000 0.425 90 A N 2.559 125.319 122.820 -0.101 0.000 2.583 90 A HA 0.765 5.072 4.320 -0.022 0.000 0.289 90 A C -1.860 175.499 177.584 -0.375 0.000 1.151 90 A CA -0.519 51.322 52.037 -0.327 0.000 0.695 90 A CB 1.036 19.747 19.000 -0.481 0.000 1.290 90 A HN 0.395 nan 8.150 nan 0.000 0.419 91 Y N 0.060 120.324 120.300 -0.061 0.000 2.320 91 Y HA 0.606 5.143 4.550 -0.023 0.000 0.334 91 Y C 0.259 176.048 175.900 -0.186 0.000 1.055 91 Y CA -0.188 57.857 58.100 -0.091 0.000 1.143 91 Y CB 1.039 39.522 38.460 0.037 0.000 1.193 91 Y HN 0.393 nan 8.280 nan 0.000 0.477 92 I N 3.990 124.466 120.570 -0.156 0.000 2.441 92 I HA 0.310 4.467 4.170 -0.022 0.000 0.295 92 I C -1.135 174.812 176.117 -0.283 0.000 0.994 92 I CA -0.975 60.226 61.300 -0.165 0.000 1.144 92 I CB 1.303 39.203 38.000 -0.165 0.000 1.314 92 I HN 0.495 nan 8.210 nan 0.000 0.445 93 Y N 3.864 124.140 120.300 -0.041 0.000 2.393 93 Y HA 0.652 5.189 4.550 -0.021 0.000 0.341 93 Y C 0.178 176.060 175.900 -0.031 0.000 0.988 93 Y CA -0.860 57.226 58.100 -0.022 0.000 1.078 93 Y CB 2.086 40.534 38.460 -0.020 0.000 1.203 93 Y HN 0.547 nan 8.280 nan 0.000 0.453 94 A N 2.437 125.322 122.820 0.108 0.000 2.285 94 A HA 0.536 4.843 4.320 -0.022 0.000 0.310 94 A C -0.540 177.078 177.584 0.057 0.000 1.266 94 A CA -0.687 51.379 52.037 0.049 0.000 0.832 94 A CB 0.097 19.098 19.000 0.001 0.000 1.163 94 A HN 0.902 nan 8.150 nan 0.000 0.499 95 D N 2.064 122.493 120.400 0.049 0.000 2.708 95 D HA -0.209 4.418 4.640 -0.022 0.000 0.236 95 D C 1.202 177.533 176.300 0.052 0.000 1.146 95 D CA 2.476 56.497 54.000 0.035 0.000 0.662 95 D CB -1.222 39.587 40.800 0.016 0.000 1.059 95 D HN 1.913 nan 8.370 nan 0.000 0.428 96 G N -0.555 108.296 108.800 0.084 0.000 2.184 96 G HA2 -0.376 3.570 3.960 -0.022 0.000 0.264 96 G HA3 -0.376 3.570 3.960 -0.022 0.000 0.264 96 G C 0.375 175.402 174.900 0.212 0.000 0.975 96 G CA 0.737 45.895 45.100 0.096 0.000 0.642 96 G HN 0.463 nan 8.290 nan 0.000 0.536 97 K N 0.528 121.041 120.400 0.188 0.000 2.211 97 K HA 0.480 4.786 4.320 -0.022 0.000 0.275 97 K C 0.473 177.126 176.600 0.089 0.000 1.024 97 K CA -0.730 55.643 56.287 0.143 0.000 0.887 97 K CB 0.673 33.215 32.500 0.071 0.000 1.084 97 K HN 0.266 nan 8.250 nan 0.000 0.463 98 M N 4.943 124.523 119.600 -0.033 0.000 2.227 98 M HA -0.035 4.431 4.480 -0.022 0.000 0.349 98 M C 0.920 177.120 176.300 -0.166 0.000 1.443 98 M CA -0.113 54.938 55.300 -0.416 0.000 1.110 98 M CB 0.957 33.272 32.600 -0.474 0.000 1.773 98 M HN 0.449 nan 8.290 nan 0.000 0.463 99 V N 4.870 124.691 119.914 -0.156 0.000 2.343 99 V HA -0.308 3.798 4.120 -0.022 0.000 0.247 99 V C 1.661 177.766 176.094 0.017 0.000 1.051 99 V CA 2.237 64.532 62.300 -0.008 0.000 1.036 99 V CB -1.061 30.757 31.823 -0.008 0.000 0.654 99 V HN 0.839 nan 8.190 nan 0.000 0.451 100 N N 0.413 119.096 118.700 -0.029 0.000 2.061 100 N HA -0.219 4.508 4.740 -0.022 0.000 0.193 100 N C 1.893 177.407 175.510 0.007 0.000 1.030 100 N CA 1.662 54.725 53.050 0.021 0.000 0.856 100 N CB -0.426 38.118 38.487 0.095 0.000 1.023 100 N HN 0.493 nan 8.380 nan 0.000 0.424 101 E N 0.717 120.905 120.200 -0.019 0.000 2.072 101 E HA -0.049 4.288 4.350 -0.022 0.000 0.191 101 E C 1.820 178.402 176.600 -0.030 0.000 0.985 101 E CA 0.920 57.293 56.400 -0.044 0.000 0.801 101 E CB -0.159 29.515 29.700 -0.043 0.000 0.750 101 E HN 0.324 nan 8.360 nan 0.000 0.452 102 A N 1.467 124.306 122.820 0.033 0.000 1.892 102 A HA -0.188 4.119 4.320 -0.022 0.000 0.218 102 A C 2.456 179.999 177.584 -0.068 0.000 1.188 102 A CA 1.484 53.589 52.037 0.114 0.000 0.631 102 A CB -0.837 18.362 19.000 0.330 0.000 0.822 102 A HN 0.301 nan 8.150 nan 0.000 0.447 103 L N -0.719 120.443 121.223 -0.101 0.000 2.017 103 L HA -0.183 4.143 4.340 -0.022 0.000 0.208 103 L C 2.587 179.320 176.870 -0.227 0.000 1.073 103 L CA 1.365 56.021 54.840 -0.307 0.000 0.745 103 L CB -0.566 41.414 42.059 -0.131 0.000 0.894 103 L HN 0.268 nan 8.230 nan 0.000 0.432 104 V N -0.284 119.565 119.914 -0.108 0.000 2.343 104 V HA -0.276 3.831 4.120 -0.022 0.000 0.247 104 V C 2.632 178.692 176.094 -0.056 0.000 1.051 104 V CA 1.858 64.127 62.300 -0.052 0.000 1.036 104 V CB -0.612 31.193 31.823 -0.029 0.000 0.654 104 V HN 0.412 nan 8.190 nan 0.000 0.451 105 R N 0.538 120.986 120.500 -0.086 0.000 2.120 105 R HA -0.174 4.152 4.340 -0.022 0.000 0.234 105 R C 2.069 178.323 176.300 -0.076 0.000 1.123 105 R CA 1.549 57.605 56.100 -0.072 0.000 0.975 105 R CB -0.496 29.769 30.300 -0.058 0.000 0.866 105 R HN 0.454 nan 8.270 nan 0.000 0.446 106 Q N -0.711 118.995 119.800 -0.158 0.000 2.444 106 Q HA 0.197 4.524 4.340 -0.022 0.000 0.206 106 Q C 0.426 176.312 176.000 -0.190 0.000 0.948 106 Q CA 0.850 56.530 55.803 -0.204 0.000 0.946 106 Q CB 0.304 28.786 28.738 -0.426 0.000 1.027 106 Q HN 0.519 nan 8.270 nan 0.000 0.513 107 G N 0.170 108.904 108.800 -0.110 0.000 2.198 107 G HA2 -0.255 3.692 3.960 -0.022 0.000 0.260 107 G HA3 -0.255 3.692 3.960 -0.022 0.000 0.260 107 G C 0.293 175.001 174.900 -0.320 0.000 1.025 107 G CA 0.594 45.648 45.100 -0.076 0.000 0.769 107 G HN 0.418 nan 8.290 nan 0.000 0.507 108 L N -0.736 120.300 121.223 -0.313 0.000 2.667 108 L HA 0.641 4.968 4.340 -0.022 0.000 0.232 108 L C 1.161 177.899 176.870 -0.219 0.000 1.138 108 L CA 0.632 55.281 54.840 -0.318 0.000 0.921 108 L CB 0.172 42.009 42.059 -0.369 0.000 1.180 108 L HN 0.609 nan 8.230 nan 0.000 0.487 109 A N -0.039 122.673 122.820 -0.179 0.000 2.612 109 A HA 0.698 5.004 4.320 -0.022 0.000 0.293 109 A C -1.240 176.314 177.584 -0.049 0.000 1.075 109 A CA -0.726 51.248 52.037 -0.105 0.000 0.680 109 A CB 1.548 20.513 19.000 -0.058 0.000 1.279 109 A HN 0.017 nan 8.150 nan 0.000 0.411 110 K N 0.392 120.777 120.400 -0.026 0.000 2.221 110 K HA 0.651 4.958 4.320 -0.022 0.000 0.243 110 K C -0.941 175.686 176.600 0.046 0.000 0.968 110 K CA -0.885 55.447 56.287 0.075 0.000 0.846 110 K CB 2.252 34.786 32.500 0.056 0.000 1.141 110 K HN 0.330 nan 8.250 nan 0.000 0.434 111 V N 1.797 121.751 119.914 0.067 0.000 2.470 111 V HA 0.399 4.506 4.120 -0.022 0.000 0.276 111 V C -0.087 175.988 176.094 -0.031 0.000 1.040 111 V CA 0.116 62.432 62.300 0.028 0.000 1.008 111 V CB 0.533 32.372 31.823 0.028 0.000 0.990 111 V HN 0.944 nan 8.190 nan 0.000 0.477 112 A N 4.056 126.842 122.820 -0.055 0.000 2.602 112 A HA 0.774 5.080 4.320 -0.022 0.000 0.290 112 A C -1.046 176.456 177.584 -0.137 0.000 1.114 112 A CA -0.745 51.161 52.037 -0.219 0.000 0.683 112 A CB 0.733 19.484 19.000 -0.415 0.000 1.281 112 A HN 0.938 nan 8.150 nan 0.000 0.416 113 Y N -1.550 118.595 120.300 -0.258 0.000 3.001 113 Y HA -0.154 4.382 4.550 -0.022 0.000 0.187 113 Y C 0.281 175.956 175.900 -0.374 0.000 1.462 113 Y CA 0.417 58.186 58.100 -0.552 0.000 0.936 113 Y CB -2.215 35.965 38.460 -0.466 0.000 1.337 113 Y HN 0.523 nan 8.280 nan 0.000 0.428 114 V N 2.014 121.833 119.914 -0.159 0.000 2.341 114 V HA 0.101 4.208 4.120 -0.022 0.000 0.248 114 V C 0.173 176.319 176.094 0.087 0.000 1.107 114 V CA -0.196 62.106 62.300 0.004 0.000 1.069 114 V CB -0.736 31.097 31.823 0.016 0.000 1.177 114 V HN 0.257 nan 8.190 nan 0.000 0.492 115 Y N 3.308 123.670 120.300 0.103 0.000 2.468 115 Y HA 0.462 4.999 4.550 -0.021 0.000 0.342 115 Y C 0.876 176.808 175.900 0.052 0.000 1.021 115 Y CA -2.376 55.771 58.100 0.079 0.000 1.079 115 Y CB 1.739 40.249 38.460 0.083 0.000 1.226 115 Y HN 0.535 nan 8.280 nan 0.000 0.460 116 K N 1.430 121.955 120.400 0.208 0.000 3.903 116 K HA -0.243 4.063 4.320 -0.022 0.000 0.275 116 K C 0.887 177.536 176.600 0.082 0.000 0.825 116 K CA 1.053 57.393 56.287 0.088 0.000 0.684 116 K CB -1.957 30.552 32.500 0.014 0.000 1.707 116 K HN 1.181 nan 8.250 nan 0.000 0.435 117 G N 0.721 109.575 108.800 0.091 0.000 2.168 117 G HA2 -0.313 3.634 3.960 -0.022 0.000 0.257 117 G HA3 -0.313 3.634 3.960 -0.022 0.000 0.257 117 G C -0.125 174.826 174.900 0.086 0.000 0.997 117 G CA 0.279 45.426 45.100 0.077 0.000 0.708 117 G HN 0.527 nan 8.290 nan 0.000 0.520 118 N N 1.142 119.906 118.700 0.106 0.000 3.105 118 N HA 0.283 5.010 4.740 -0.022 0.000 0.256 118 N C 0.621 176.214 175.510 0.139 0.000 1.174 118 N CA 0.164 53.281 53.050 0.112 0.000 1.030 118 N CB 0.656 39.197 38.487 0.090 0.000 1.305 118 N HN 0.667 nan 8.380 nan 0.000 0.509 119 N N -1.269 117.511 118.700 0.134 0.000 2.301 119 N HA 0.026 4.753 4.740 -0.022 0.000 0.247 119 N C 0.638 176.210 175.510 0.103 0.000 1.347 119 N CA -0.298 52.834 53.050 0.138 0.000 0.844 119 N CB -0.200 38.348 38.487 0.101 0.000 1.332 119 N HN -0.147 nan 8.380 nan 0.000 0.494 120 T N 0.145 114.734 114.554 0.058 0.000 2.653 120 T HA -0.170 4.167 4.350 -0.022 0.000 0.268 120 T C 0.631 175.233 174.700 -0.163 0.000 1.035 120 T CA 1.603 63.630 62.100 -0.122 0.000 1.154 120 T CB -0.331 68.377 68.868 -0.267 0.000 0.862 120 T HN 0.438 nan 8.240 nan 0.000 0.441 121 H N 0.431 119.517 119.070 0.026 0.000 2.519 121 H HA 0.297 4.839 4.556 -0.022 0.000 0.289 121 H C 1.919 177.301 175.328 0.090 0.000 1.040 121 H CA -0.085 55.949 56.048 -0.024 0.000 1.165 121 H CB -0.115 29.475 29.762 -0.287 0.000 1.462 121 H HN 0.570 nan 8.280 nan 0.000 0.555 122 E N 0.982 121.294 120.200 0.187 0.000 2.070 122 E HA -0.202 4.135 4.350 -0.022 0.000 0.197 122 E C 1.377 178.041 176.600 0.107 0.000 1.004 122 E CA 1.061 57.545 56.400 0.141 0.000 0.805 122 E CB 0.454 30.214 29.700 0.101 0.000 0.744 122 E HN 0.290 nan 8.360 nan 0.000 0.451 123 Q N -0.360 119.504 119.800 0.107 0.000 2.079 123 Q HA -0.186 4.140 4.340 -0.022 0.000 0.200 123 Q C 2.094 178.149 176.000 0.092 0.000 0.974 123 Q CA 1.690 57.541 55.803 0.080 0.000 0.840 123 Q CB -0.729 28.051 28.738 0.071 0.000 0.898 123 Q HN 0.492 nan 8.270 nan 0.000 0.430 124 H N 1.022 120.114 119.070 0.036 0.000 2.290 124 H HA -0.071 4.473 4.556 -0.021 0.000 0.298 124 H C 2.031 177.360 175.328 0.002 0.000 1.087 124 H CA 1.763 57.818 56.048 0.011 0.000 1.291 124 H CB -0.309 29.453 29.762 -0.001 0.000 1.369 124 H HN 0.105 nan 8.280 nan 0.000 0.492 125 L N -0.366 120.830 121.223 -0.045 0.000 2.046 125 L HA -0.175 4.152 4.340 -0.022 0.000 0.208 125 L C 2.812 179.631 176.870 -0.085 0.000 1.077 125 L CA 1.234 56.016 54.840 -0.096 0.000 0.747 125 L CB -0.438 41.638 42.059 0.029 0.000 0.896 125 L HN 0.246 nan 8.230 nan 0.000 0.432 126 R N 0.775 121.252 120.500 -0.038 0.000 2.091 126 R HA -0.161 4.165 4.340 -0.022 0.000 0.238 126 R C 2.214 178.463 176.300 -0.085 0.000 1.136 126 R CA 1.355 57.425 56.100 -0.049 0.000 0.959 126 R CB -0.500 29.784 30.300 -0.027 0.000 0.856 126 R HN 0.434 nan 8.270 nan 0.000 0.437 127 K N 0.171 120.520 120.400 -0.085 0.000 2.026 127 K HA -0.062 4.245 4.320 -0.022 0.000 0.208 127 K C 2.271 178.795 176.600 -0.127 0.000 1.048 127 K CA 1.777 58.008 56.287 -0.094 0.000 0.929 127 K CB -0.092 32.368 32.500 -0.066 0.000 0.713 127 K HN 0.038 nan 8.250 nan 0.000 0.439 128 S N 0.979 116.576 115.700 -0.172 0.000 2.382 128 S HA -0.184 4.273 4.470 -0.022 0.000 0.228 128 S C 1.897 176.424 174.600 -0.122 0.000 1.027 128 S CA 1.175 59.279 58.200 -0.159 0.000 0.991 128 S CB -0.149 62.931 63.200 -0.201 0.000 0.823 128 S HN 0.346 nan 8.310 nan 0.000 0.469 129 E N 1.144 121.277 120.200 -0.113 0.000 2.077 129 E HA -0.132 4.204 4.350 -0.022 0.000 0.193 129 E C 2.163 178.609 176.600 -0.256 0.000 0.989 129 E CA 0.928 57.261 56.400 -0.112 0.000 0.800 129 E CB -0.207 29.453 29.700 -0.068 0.000 0.746 129 E HN 0.491 nan 8.360 nan 0.000 0.452 130 A N 0.703 123.388 122.820 -0.225 0.000 1.933 130 A HA -0.249 4.058 4.320 -0.022 0.000 0.218 130 A C 2.096 179.540 177.584 -0.232 0.000 1.175 130 A CA 1.735 53.619 52.037 -0.255 0.000 0.628 130 A CB -0.552 18.343 19.000 -0.175 0.000 0.814 130 A HN 0.250 nan 8.150 nan 0.000 0.444 131 Q N -0.132 119.568 119.800 -0.167 0.000 2.050 131 Q HA -0.017 4.309 4.340 -0.022 0.000 0.202 131 Q C 2.091 178.014 176.000 -0.128 0.000 0.980 131 Q CA 2.190 57.918 55.803 -0.125 0.000 0.840 131 Q CB -0.657 28.028 28.738 -0.088 0.000 0.898 131 Q HN 0.547 nan 8.270 nan 0.000 0.424 132 A N 0.335 123.078 122.820 -0.128 0.000 1.940 132 A HA -0.222 4.085 4.320 -0.022 0.000 0.219 132 A C 1.977 179.473 177.584 -0.147 0.000 1.176 132 A CA 1.758 53.758 52.037 -0.061 0.000 0.631 132 A CB -0.434 18.612 19.000 0.077 0.000 0.814 132 A HN 0.384 nan 8.150 nan 0.000 0.446 133 K N -0.585 119.528 120.400 -0.478 0.000 2.001 133 K HA -0.126 4.181 4.320 -0.022 0.000 0.208 133 K C 2.185 178.633 176.600 -0.254 0.000 1.048 133 K CA 1.616 57.517 56.287 -0.644 0.000 0.932 133 K CB -0.160 31.815 32.500 -0.875 0.000 0.715 133 K HN 0.365 nan 8.250 nan 0.000 0.437 134 K N 1.453 121.727 120.400 -0.211 0.000 2.113 134 K HA -0.174 4.133 4.320 -0.022 0.000 0.208 134 K C 1.296 177.854 176.600 -0.070 0.000 1.047 134 K CA 1.552 57.766 56.287 -0.121 0.000 0.928 134 K CB 0.150 32.587 32.500 -0.105 0.000 0.716 134 K HN 0.167 nan 8.250 nan 0.000 0.446 135 E N -0.032 120.133 120.200 -0.059 0.000 2.489 135 E HA -0.013 4.323 4.350 -0.022 0.000 0.193 135 E C -0.525 176.080 176.600 0.009 0.000 1.057 135 E CA 0.011 56.398 56.400 -0.021 0.000 0.866 135 E CB 0.363 30.052 29.700 -0.018 0.000 0.916 135 E HN 0.090 nan 8.360 nan 0.000 0.500 136 K N 0.644 121.060 120.400 0.028 0.000 3.148 136 K HA -0.196 4.111 4.320 -0.022 0.000 0.267 136 K C -0.732 175.920 176.600 0.087 0.000 0.996 136 K CA 0.490 56.830 56.287 0.088 0.000 0.737 136 K CB -1.826 30.709 32.500 0.059 0.000 1.308 136 K HN 0.197 nan 8.250 nan 0.000 0.470 137 L N 0.643 121.926 121.223 0.100 0.000 2.326 137 L HA 0.230 4.557 4.340 -0.022 0.000 0.278 137 L C 1.423 178.227 176.870 -0.110 0.000 1.092 137 L CA -0.658 54.189 54.840 0.012 0.000 0.810 137 L CB 0.768 42.830 42.059 0.006 0.000 1.153 137 L HN 0.382 nan 8.230 nan 0.000 0.439 138 N N 1.985 120.532 118.700 -0.254 0.000 1.320 138 N HA -0.367 4.360 4.740 -0.022 0.000 0.139 138 N C 1.261 176.237 175.510 -0.889 0.000 0.550 138 N CA 2.404 54.992 53.050 -0.770 0.000 1.036 138 N CB -0.691 37.298 38.487 -0.830 0.000 1.344 138 N HN 0.617 nan 8.380 nan 0.000 0.468 139 I N -0.063 119.865 120.570 -1.070 0.000 2.236 139 I HA -0.253 3.903 4.170 -0.022 0.000 0.249 139 I C 1.737 177.488 176.117 -0.610 0.000 1.102 139 I CA 1.885 62.712 61.300 -0.790 0.000 1.365 139 I CB -0.376 37.056 38.000 -0.946 0.000 1.051 139 I HN 0.434 nan 8.210 nan 0.000 0.420 140 W N 1.064 122.271 121.300 -0.156 0.000 3.345 140 W HA 0.108 4.757 4.660 -0.018 0.000 0.282 140 W C 1.651 178.138 176.519 -0.054 0.000 1.302 140 W CA -0.302 56.991 57.345 -0.086 0.000 1.724 140 W CB -0.487 28.918 29.460 -0.090 0.000 1.104 140 W HN 0.037 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.748 115.700 0.080 0.000 2.498 141 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 141 S CA 0.000 58.251 58.200 0.085 0.000 1.107 141 S CB 0.000 63.242 63.200 0.070 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517