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 1stg_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL 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 0.000 176.731 176.600 0.219 0.000 0.988 6 K CA 0.000 56.373 56.287 0.143 0.000 0.838 6 K CB 0.000 nan 32.500 nan 0.000 1.064 7 L N 2.934 124.231 121.223 0.123 0.000 2.452 7 L HA 0.508 4.834 4.340 -0.024 0.000 0.267 7 L C 0.369 177.293 176.870 0.091 0.000 1.188 7 L CA 0.120 54.981 54.840 0.036 0.000 0.821 7 L CB 0.646 42.734 42.059 0.049 0.000 1.102 7 L HN 0.862 nan 8.230 nan 0.000 0.470 8 H N 0.456 119.597 119.070 0.117 0.000 2.954 8 H HA 0.416 4.959 4.556 -0.023 0.000 0.361 8 H C -1.121 174.259 175.328 0.087 0.000 1.122 8 H CA -1.043 55.054 56.048 0.082 0.000 1.217 8 H CB 0.738 30.553 29.762 0.089 0.000 1.776 8 H HN 0.384 nan 8.280 nan 0.000 0.533 9 K N 1.900 122.348 120.400 0.079 0.000 2.276 9 K HA 0.294 4.600 4.320 -0.024 0.000 0.283 9 K C -0.172 176.489 176.600 0.102 0.000 1.044 9 K CA -0.224 56.079 56.287 0.026 0.000 0.944 9 K CB 1.337 33.772 32.500 -0.109 0.000 1.012 9 K HN 0.565 nan 8.250 nan 0.000 0.472 10 E N 2.923 123.194 120.200 0.119 0.000 2.277 10 E HA 0.316 4.651 4.350 -0.024 0.000 0.266 10 E C -2.544 174.134 176.600 0.130 0.000 0.901 10 E CA -2.395 54.111 56.400 0.177 0.000 0.782 10 E CB 1.848 31.749 29.700 0.335 0.000 1.228 10 E HN 0.287 nan 8.360 nan 0.000 0.424 11 P HA 0.231 nan 4.420 nan 0.000 0.274 11 P C -1.371 176.000 177.300 0.119 0.000 1.231 11 P CA -0.119 63.030 63.100 0.082 0.000 0.790 11 P CB 0.928 32.662 31.700 0.056 0.000 0.951 12 A N 1.093 123.956 122.820 0.071 0.000 2.602 12 A HA 0.785 5.091 4.320 -0.024 0.000 0.290 12 A C -1.194 176.415 177.584 0.041 0.000 1.114 12 A CA -0.410 51.678 52.037 0.085 0.000 0.683 12 A CB 0.976 19.986 19.000 0.017 0.000 1.281 12 A HN 0.392 nan 8.150 nan 0.000 0.416 13 T N 1.217 115.801 114.554 0.050 0.000 2.824 13 T HA 0.490 4.826 4.350 -0.024 0.000 0.282 13 T C -0.490 174.231 174.700 0.034 0.000 0.993 13 T CA -0.355 61.766 62.100 0.035 0.000 0.967 13 T CB 1.142 70.033 68.868 0.038 0.000 0.960 13 T HN 0.755 nan 8.240 nan 0.000 0.441 14 L N 4.004 125.238 121.223 0.019 0.000 2.490 14 L HA 0.318 4.644 4.340 -0.024 0.000 0.274 14 L C 0.490 177.380 176.870 0.033 0.000 1.201 14 L CA 0.574 55.427 54.840 0.021 0.000 0.869 14 L CB -0.115 41.949 42.059 0.008 0.000 1.123 14 L HN 0.754 nan 8.230 nan 0.000 0.484 15 I N 2.536 123.133 120.570 0.044 0.000 3.132 15 I HA 0.188 4.344 4.170 -0.024 0.000 0.255 15 I C 0.332 176.469 176.117 0.034 0.000 1.118 15 I CA 0.016 61.342 61.300 0.043 0.000 1.463 15 I CB 0.087 38.122 38.000 0.059 0.000 1.356 15 I HN 0.586 nan 8.210 nan 0.000 0.463 16 K N 1.140 121.562 120.400 0.037 0.000 2.569 16 K HA 0.568 4.873 4.320 -0.024 0.000 0.259 16 K C -1.586 175.032 176.600 0.030 0.000 0.932 16 K CA -0.595 55.709 56.287 0.028 0.000 0.833 16 K CB 2.043 34.560 32.500 0.028 0.000 1.340 16 K HN 0.057 nan 8.250 nan 0.000 0.429 17 A N 4.222 127.054 122.820 0.020 0.000 2.388 17 A HA 0.392 4.697 4.320 -0.024 0.000 0.257 17 A C 0.608 178.203 177.584 0.019 0.000 1.095 17 A CA -0.481 51.568 52.037 0.020 0.000 0.791 17 A CB 0.157 19.164 19.000 0.012 0.000 1.029 17 A HN 0.652 nan 8.150 nan 0.000 0.489 18 I N 0.364 120.946 120.570 0.019 0.000 3.136 18 I HA 0.180 4.336 4.170 -0.024 0.000 0.262 18 I C 0.648 176.764 176.117 -0.002 0.000 1.132 18 I CA 1.242 62.548 61.300 0.010 0.000 1.450 18 I CB -1.012 36.995 38.000 0.011 0.000 1.315 18 I HN 0.876 nan 8.210 nan 0.000 0.460 19 D N -1.729 118.671 120.400 0.000 0.000 3.145 19 D HA 0.133 4.759 4.640 -0.024 0.000 0.345 19 D C 1.121 177.429 176.300 0.013 0.000 1.391 19 D CA 0.213 54.209 54.000 -0.006 0.000 0.930 19 D CB -0.047 40.727 40.800 -0.043 0.000 1.451 19 D HN -0.022 nan 8.370 nan 0.000 0.555 20 G N -0.389 108.418 108.800 0.012 0.000 2.505 20 G HA2 -0.196 3.750 3.960 -0.024 0.000 0.220 20 G HA3 -0.196 3.750 3.960 -0.024 0.000 0.220 20 G C 0.653 175.577 174.900 0.040 0.000 1.145 20 G CA 1.973 47.093 45.100 0.035 0.000 0.761 20 G HN 0.746 nan 8.290 nan 0.000 0.571 21 D N -1.968 118.448 120.400 0.028 0.000 2.540 21 D HA 0.201 4.827 4.640 -0.024 0.000 0.229 21 D C 0.149 176.472 176.300 0.039 0.000 1.250 21 D CA -0.179 53.844 54.000 0.038 0.000 0.817 21 D CB 0.091 40.919 40.800 0.047 0.000 1.060 21 D HN 0.045 nan 8.370 nan 0.000 0.508 22 T N 0.406 114.979 114.554 0.032 0.000 2.879 22 T HA 0.597 4.933 4.350 -0.024 0.000 0.290 22 T C -0.609 174.120 174.700 0.050 0.000 0.993 22 T CA -0.738 61.387 62.100 0.042 0.000 0.975 22 T CB 2.161 71.039 68.868 0.018 0.000 0.981 22 T HN 0.143 nan 8.240 nan 0.000 0.439 23 V N 0.514 120.477 119.914 0.081 0.000 2.925 23 V HA 0.864 4.970 4.120 -0.024 0.000 0.311 23 V C -0.885 175.288 176.094 0.130 0.000 1.104 23 V CA -1.302 61.044 62.300 0.077 0.000 0.954 23 V CB 2.109 33.959 31.823 0.045 0.000 1.022 23 V HN 0.663 nan 8.190 nan 0.000 0.427 24 K N 3.185 123.651 120.400 0.110 0.000 2.185 24 K HA 0.839 5.145 4.320 -0.024 0.000 0.269 24 K C -1.240 175.450 176.600 0.151 0.000 0.987 24 K CA -0.347 56.025 56.287 0.141 0.000 0.865 24 K CB 1.139 33.693 32.500 0.091 0.000 1.090 24 K HN 0.868 nan 8.250 nan 0.000 0.450 25 L N 3.109 124.472 121.223 0.233 0.000 2.376 25 L HA 0.566 4.892 4.340 -0.024 0.000 0.258 25 L C -0.754 176.258 176.870 0.235 0.000 1.013 25 L CA -1.419 53.529 54.840 0.180 0.000 0.822 25 L CB 1.910 44.016 42.059 0.079 0.000 1.388 25 L HN 0.564 nan 8.230 nan 0.000 0.413 26 M N 2.290 121.996 119.600 0.176 0.000 2.108 26 M HA 0.345 4.810 4.480 -0.024 0.000 0.354 26 M C -1.518 174.928 176.300 0.243 0.000 1.229 26 M CA -0.070 55.335 55.300 0.176 0.000 1.081 26 M CB 0.441 33.100 32.600 0.099 0.000 1.606 26 M HN 0.371 nan 8.290 nan 0.000 0.467 27 Y N 4.846 125.246 120.300 0.168 0.000 2.329 27 Y HA 0.387 4.923 4.550 -0.023 0.000 0.328 27 Y C -0.334 175.661 175.900 0.159 0.000 0.992 27 Y CA -0.998 57.216 58.100 0.190 0.000 1.151 27 Y CB 1.031 39.716 38.460 0.375 0.000 1.150 27 Y HN 0.819 nan 8.280 nan 0.000 0.450 28 K N 5.013 125.153 120.400 -0.432 0.000 3.156 28 K HA -0.253 4.053 4.320 -0.024 0.000 0.266 28 K C 0.955 177.476 176.600 -0.131 0.000 0.966 28 K CA 1.102 57.194 56.287 -0.325 0.000 0.719 28 K CB -1.639 30.575 32.500 -0.477 0.000 1.333 28 K HN 1.402 nan 8.250 nan 0.000 0.468 29 G N -0.208 108.561 108.800 -0.052 0.000 2.205 29 G HA2 -0.378 3.568 3.960 -0.024 0.000 0.261 29 G HA3 -0.378 3.568 3.960 -0.024 0.000 0.261 29 G C -0.069 174.848 174.900 0.028 0.000 0.980 29 G CA 0.696 45.793 45.100 -0.005 0.000 0.632 29 G HN 0.485 nan 8.290 nan 0.000 0.533 30 Q N 1.005 120.839 119.800 0.056 0.000 2.256 30 Q HA 0.502 4.828 4.340 -0.024 0.000 0.257 30 Q C -2.663 173.418 176.000 0.135 0.000 0.936 30 Q CA -2.204 53.652 55.803 0.089 0.000 0.903 30 Q CB 2.077 30.879 28.738 0.106 0.000 1.263 30 Q HN 0.180 nan 8.270 nan 0.000 0.440 31 P HA 0.124 nan 4.420 nan 0.000 0.271 31 P C -0.952 176.425 177.300 0.129 0.000 1.220 31 P CA 0.566 63.741 63.100 0.124 0.000 0.768 31 P CB 0.516 32.267 31.700 0.084 0.000 0.848 32 M N 1.289 120.992 119.600 0.172 0.000 2.484 32 M HA 0.353 4.819 4.480 -0.024 0.000 0.289 32 M C 0.026 176.384 176.300 0.096 0.000 1.206 32 M CA -0.633 54.720 55.300 0.087 0.000 0.892 32 M CB 2.858 35.478 32.600 0.034 0.000 1.712 32 M HN 0.191 nan 8.290 nan 0.000 0.462 33 T N 0.597 115.150 114.554 -0.003 0.000 2.907 33 T HA 0.736 5.072 4.350 -0.024 0.000 0.284 33 T C -1.256 173.392 174.700 -0.087 0.000 1.004 33 T CA -0.221 61.911 62.100 0.053 0.000 1.063 33 T CB 0.562 69.453 68.868 0.039 0.000 0.992 33 T HN 0.379 nan 8.240 nan 0.000 0.483 34 F N 2.070 122.022 119.950 0.003 0.000 2.532 34 F HA 0.666 5.178 4.527 -0.024 0.000 0.321 34 F C 0.276 176.061 175.800 -0.024 0.000 1.089 34 F CA -1.089 56.898 58.000 -0.022 0.000 0.926 34 F CB 2.148 41.108 39.000 -0.068 0.000 1.168 34 F HN 0.520 nan 8.300 nan 0.000 0.459 35 R N 3.161 123.735 120.500 0.124 0.000 2.445 35 R HA 0.552 4.878 4.340 -0.024 0.000 0.308 35 R C -1.575 174.765 176.300 0.067 0.000 0.961 35 R CA -0.512 55.630 56.100 0.072 0.000 0.862 35 R CB 0.733 31.050 30.300 0.028 0.000 1.144 35 R HN 0.730 nan 8.270 nan 0.000 0.447 36 L N 5.714 126.966 121.223 0.049 0.000 2.477 36 L HA 0.161 4.487 4.340 -0.024 0.000 0.272 36 L C 0.286 177.161 176.870 0.008 0.000 1.157 36 L CA -0.127 54.723 54.840 0.017 0.000 0.889 36 L CB 0.253 42.331 42.059 0.032 0.000 1.158 36 L HN 0.521 nan 8.230 nan 0.000 0.473 37 L N 5.719 126.888 121.223 -0.090 0.000 2.490 37 L HA -0.028 4.298 4.340 -0.024 0.000 0.274 37 L C 1.047 177.941 176.870 0.040 0.000 1.201 37 L CA 0.061 54.832 54.840 -0.114 0.000 0.869 37 L CB 0.338 42.093 42.059 -0.507 0.000 1.123 37 L HN 0.687 nan 8.230 nan 0.000 0.484 38 L N 1.856 123.140 121.223 0.103 0.000 4.696 38 L HA -0.203 4.123 4.340 -0.024 0.000 0.425 38 L C -0.215 176.722 176.870 0.112 0.000 1.115 38 L CA 0.308 55.225 54.840 0.127 0.000 0.996 38 L CB -2.014 40.152 42.059 0.178 0.000 2.077 38 L HN 0.565 nan 8.230 nan 0.000 0.792 39 V N -4.802 115.185 119.914 0.122 0.000 3.040 39 V HA 0.930 5.035 4.120 -0.024 0.000 0.312 39 V C -0.817 175.350 176.094 0.122 0.000 1.115 39 V CA -0.665 61.687 62.300 0.087 0.000 0.998 39 V CB 2.875 34.736 31.823 0.063 0.000 1.042 39 V HN 0.080 nan 8.190 nan 0.000 0.433 40 D N 1.843 122.280 120.400 0.062 0.000 2.696 40 D HA 0.615 5.241 4.640 -0.024 0.000 0.251 40 D C -0.219 176.089 176.300 0.014 0.000 1.188 40 D CA 0.119 54.163 54.000 0.073 0.000 0.876 40 D CB 2.158 42.963 40.800 0.007 0.000 1.334 40 D HN 1.114 nan 8.370 nan 0.000 0.540 41 T N 0.928 115.494 114.554 0.021 0.000 2.928 41 T HA 0.638 4.974 4.350 -0.024 0.000 0.284 41 T C -2.362 172.330 174.700 -0.013 0.000 1.008 41 T CA -1.811 60.281 62.100 -0.013 0.000 1.057 41 T CB 1.393 70.257 68.868 -0.007 0.000 1.018 41 T HN 0.129 nan 8.240 nan 0.000 0.493 42 P HA 0.101 nan 4.420 nan 0.000 0.261 42 P C -0.277 177.008 177.300 -0.026 0.000 1.173 42 P CA 0.221 63.311 63.100 -0.016 0.000 0.760 42 P CB 0.312 32.016 31.700 0.006 0.000 0.783 43 E N 2.096 122.275 120.200 -0.036 0.000 2.289 43 E HA 0.129 4.465 4.350 -0.024 0.000 0.278 43 E C 0.922 177.480 176.600 -0.071 0.000 1.032 43 E CA -0.161 56.191 56.400 -0.080 0.000 0.854 43 E CB 0.523 30.175 29.700 -0.080 0.000 1.046 43 E HN 0.422 nan 8.360 nan 0.000 0.409 44 T N 2.158 116.655 114.554 -0.095 0.000 2.671 44 T HA 0.095 4.431 4.350 -0.024 0.000 0.250 44 T C 0.158 174.821 174.700 -0.062 0.000 1.068 44 T CA 0.567 62.625 62.100 -0.069 0.000 1.177 44 T CB 0.011 68.840 68.868 -0.065 0.000 0.876 44 T HN 0.296 nan 8.240 nan 0.000 0.405 45 K N 1.426 121.772 120.400 -0.091 0.000 2.559 45 K HA 0.452 4.758 4.320 -0.024 0.000 0.249 45 K C -1.604 175.008 176.600 0.020 0.000 0.958 45 K CA -0.354 55.917 56.287 -0.027 0.000 0.901 45 K CB 1.208 33.703 32.500 -0.009 0.000 1.124 45 K HN 0.553 nan 8.250 nan 0.000 0.437 46 H N 2.408 121.469 119.070 -0.014 0.000 3.298 46 H HA 0.041 4.584 4.556 -0.023 0.000 0.328 46 H C -1.959 173.363 175.328 -0.010 0.000 1.278 46 H CA -1.409 54.629 56.048 -0.016 0.000 1.609 46 H CB 1.742 31.494 29.762 -0.017 0.000 2.082 46 H HN 0.345 nan 8.280 nan 0.000 0.465 47 P HA -0.177 nan 4.420 nan 0.000 0.221 47 P C 0.690 178.010 177.300 0.034 0.000 1.145 47 P CA 0.984 64.109 63.100 0.042 0.000 0.795 47 P CB 0.358 32.072 31.700 0.023 0.000 0.775 48 K N -0.026 120.393 120.400 0.032 0.000 2.551 48 K HA 0.021 4.327 4.320 -0.024 0.000 0.192 48 K C 1.407 178.031 176.600 0.041 0.000 1.027 48 K CA 0.602 56.902 56.287 0.022 0.000 1.059 48 K CB 0.121 32.617 32.500 -0.007 0.000 0.831 48 K HN 0.285 nan 8.250 nan 0.000 0.508 49 K N -1.271 119.163 120.400 0.057 0.000 2.658 49 K HA 0.118 4.423 4.320 -0.024 0.000 0.202 49 K C 0.593 177.210 176.600 0.029 0.000 1.563 49 K CA 0.350 56.664 56.287 0.046 0.000 1.129 49 K CB 1.599 34.136 32.500 0.062 0.000 1.507 49 K HN 0.199 nan 8.250 nan 0.000 0.581 50 G N 1.118 109.938 108.800 0.033 0.000 2.451 50 G HA2 -0.189 3.757 3.960 -0.024 0.000 0.208 50 G HA3 -0.189 3.757 3.960 -0.024 0.000 0.208 50 G C -1.167 173.735 174.900 0.003 0.000 1.248 50 G CA -0.535 44.574 45.100 0.014 0.000 0.989 50 G HN -0.033 nan 8.290 nan 0.000 0.559 51 V N 1.335 121.240 119.914 -0.015 0.000 2.357 51 V HA 0.595 4.701 4.120 -0.024 0.000 0.284 51 V C 0.181 176.250 176.094 -0.041 0.000 1.018 51 V CA -0.434 61.848 62.300 -0.030 0.000 0.841 51 V CB 1.100 32.902 31.823 -0.036 0.000 0.991 51 V HN 0.728 nan 8.190 nan 0.000 0.437 52 E N 2.413 122.589 120.200 -0.041 0.000 2.314 52 E HA 0.427 4.763 4.350 -0.024 0.000 0.262 52 E C -0.201 176.347 176.600 -0.087 0.000 1.093 52 E CA -0.830 55.539 56.400 -0.050 0.000 0.908 52 E CB 0.669 30.350 29.700 -0.031 0.000 1.091 52 E HN 0.464 nan 8.360 nan 0.000 0.425 53 K N 1.138 121.460 120.400 -0.129 0.000 2.412 53 K HA 0.011 4.317 4.320 -0.024 0.000 0.281 53 K C -0.937 175.550 176.600 -0.189 0.000 1.027 53 K CA 0.577 56.682 56.287 -0.304 0.000 0.989 53 K CB -0.154 32.113 32.500 -0.389 0.000 0.935 53 K HN 0.572 nan 8.250 nan 0.000 0.475 54 Y N 0.061 120.318 120.300 -0.071 0.000 4.936 54 Y HA -0.275 4.270 4.550 -0.009 0.000 0.266 54 Y C 1.407 177.269 175.900 -0.064 0.000 0.909 54 Y CA 1.098 59.153 58.100 -0.074 0.000 1.828 54 Y CB -2.021 36.371 38.460 -0.113 0.000 1.283 54 Y HN 0.788 nan 8.280 nan 0.000 0.511 55 G N 0.442 109.255 108.800 0.021 0.000 2.514 55 G HA2 -0.237 3.709 3.960 -0.024 0.000 0.217 55 G HA3 -0.237 3.709 3.960 -0.024 0.000 0.217 55 G C -0.428 174.478 174.900 0.009 0.000 1.198 55 G CA 1.753 46.854 45.100 0.002 0.000 0.780 55 G HN 0.397 nan 8.290 nan 0.000 0.565 56 P HA -0.061 nan 4.420 nan 0.000 0.216 56 P C 1.455 178.781 177.300 0.044 0.000 1.150 56 P CA 1.472 64.578 63.100 0.010 0.000 0.843 56 P CB 0.043 31.740 31.700 -0.006 0.000 0.787 57 E N -0.524 119.719 120.200 0.070 0.000 2.046 57 E HA -0.053 4.283 4.350 -0.024 0.000 0.190 57 E C 2.194 178.869 176.600 0.125 0.000 0.982 57 E CA 1.347 57.816 56.400 0.114 0.000 0.800 57 E CB -1.276 28.526 29.700 0.171 0.000 0.756 57 E HN 0.098 nan 8.360 nan 0.000 0.449 58 A N 0.533 123.405 122.820 0.088 0.000 1.908 58 A HA -0.209 4.097 4.320 -0.024 0.000 0.218 58 A C 2.334 179.984 177.584 0.110 0.000 1.181 58 A CA 1.990 54.068 52.037 0.068 0.000 0.627 58 A CB -0.754 18.257 19.000 0.018 0.000 0.818 58 A HN 0.215 nan 8.150 nan 0.000 0.445 59 S N 0.024 115.767 115.700 0.072 0.000 2.382 59 S HA -0.057 4.399 4.470 -0.024 0.000 0.228 59 S C 2.270 176.914 174.600 0.072 0.000 1.027 59 S CA 1.217 59.452 58.200 0.058 0.000 0.991 59 S CB -0.484 62.731 63.200 0.024 0.000 0.823 59 S HN 0.810 nan 8.310 nan 0.000 0.469 60 A N 0.984 123.855 122.820 0.084 0.000 1.898 60 A HA -0.024 4.282 4.320 -0.024 0.000 0.216 60 A C 1.873 179.505 177.584 0.079 0.000 1.181 60 A CA 1.217 53.296 52.037 0.069 0.000 0.620 60 A CB -0.858 18.184 19.000 0.070 0.000 0.819 60 A HN 0.457 nan 8.150 nan 0.000 0.442 61 F N 1.373 121.325 119.950 0.002 0.000 2.046 61 F HA -0.202 4.311 4.527 -0.023 0.000 0.297 61 F C 2.615 178.412 175.800 -0.005 0.000 1.123 61 F CA 2.519 60.518 58.000 -0.001 0.000 1.199 61 F CB -0.713 38.286 39.000 -0.002 0.000 0.972 61 F HN 0.222 nan 8.300 nan 0.000 0.474 62 T N 0.279 114.964 114.554 0.219 0.000 2.684 62 T HA -0.274 4.062 4.350 -0.024 0.000 0.267 62 T C 1.975 176.674 174.700 -0.001 0.000 1.036 62 T CA 1.822 63.984 62.100 0.104 0.000 1.148 62 T CB -0.380 68.555 68.868 0.113 0.000 0.863 62 T HN 0.206 nan 8.240 nan 0.000 0.436 63 K N 0.903 121.304 120.400 0.001 0.000 2.020 63 K HA -0.165 4.140 4.320 -0.024 0.000 0.212 63 K C 2.424 178.991 176.600 -0.054 0.000 1.050 63 K CA 1.614 57.890 56.287 -0.018 0.000 0.929 63 K CB -0.112 32.385 32.500 -0.006 0.000 0.714 63 K HN 0.169 nan 8.250 nan 0.000 0.443 64 K N 0.348 120.692 120.400 -0.093 0.000 2.026 64 K HA -0.162 4.144 4.320 -0.024 0.000 0.208 64 K C 2.237 178.742 176.600 -0.157 0.000 1.048 64 K CA 1.802 58.012 56.287 -0.128 0.000 0.929 64 K CB -0.110 32.288 32.500 -0.171 0.000 0.713 64 K HN 0.173 nan 8.250 nan 0.000 0.439 65 M N 0.249 119.710 119.600 -0.231 0.000 2.117 65 M HA -0.165 4.301 4.480 -0.024 0.000 0.262 65 M C 1.658 177.898 176.300 -0.100 0.000 1.065 65 M CA 1.506 56.684 55.300 -0.203 0.000 1.114 65 M CB 0.200 32.640 32.600 -0.266 0.000 1.361 65 M HN 0.022 nan 8.290 nan 0.000 0.408 66 V N -0.013 119.860 119.914 -0.068 0.000 2.649 66 V HA -0.147 3.959 4.120 -0.024 0.000 0.248 66 V C 1.869 177.942 176.094 -0.035 0.000 1.054 66 V CA 1.532 63.808 62.300 -0.040 0.000 1.073 66 V CB -0.693 31.114 31.823 -0.027 0.000 0.699 66 V HN 0.489 nan 8.190 nan 0.000 0.463 67 E N 0.572 120.748 120.200 -0.039 0.000 2.158 67 E HA -0.128 4.208 4.350 -0.024 0.000 0.191 67 E C 1.642 178.224 176.600 -0.031 0.000 0.982 67 E CA 1.115 57.498 56.400 -0.029 0.000 0.823 67 E CB -0.153 29.530 29.700 -0.027 0.000 0.766 67 E HN 0.704 nan 8.360 nan 0.000 0.468 68 N N 0.503 119.176 118.700 -0.044 0.000 2.467 68 N HA 0.058 4.784 4.740 -0.024 0.000 0.184 68 N C 0.058 175.549 175.510 -0.032 0.000 1.106 68 N CA -0.296 52.730 53.050 -0.040 0.000 0.892 68 N CB 0.372 38.827 38.487 -0.054 0.000 0.969 68 N HN -0.009 nan 8.380 nan 0.000 0.454 69 A N 1.620 124.422 122.820 -0.029 0.000 2.477 69 A HA 0.042 4.348 4.320 -0.024 0.000 0.246 69 A C 1.241 178.819 177.584 -0.010 0.000 1.078 69 A CA -0.221 51.806 52.037 -0.018 0.000 0.770 69 A CB 0.377 19.369 19.000 -0.012 0.000 1.011 69 A HN 0.363 nan 8.150 nan 0.000 0.494 70 K N 1.212 121.608 120.400 -0.006 0.000 2.314 70 K HA 0.087 4.393 4.320 -0.024 0.000 0.198 70 K C -0.158 176.442 176.600 0.001 0.000 1.045 70 K CA 0.875 57.160 56.287 -0.003 0.000 0.988 70 K CB 0.066 32.564 32.500 -0.003 0.000 0.783 70 K HN 0.505 nan 8.250 nan 0.000 0.484 71 K N 1.447 121.849 120.400 0.004 0.000 2.545 71 K HA 0.358 4.663 4.320 -0.024 0.000 0.252 71 K C -1.249 175.361 176.600 0.015 0.000 0.948 71 K CA -0.577 55.715 56.287 0.009 0.000 0.827 71 K CB 1.989 34.494 32.500 0.008 0.000 1.128 71 K HN -0.044 nan 8.250 nan 0.000 0.429 72 I N 2.792 123.369 120.570 0.011 0.000 2.392 72 I HA 0.325 4.481 4.170 -0.024 0.000 0.295 72 I C 0.014 176.139 176.117 0.013 0.000 0.985 72 I CA -0.468 60.837 61.300 0.008 0.000 1.221 72 I CB 1.603 39.592 38.000 -0.019 0.000 1.366 72 I HN 0.650 nan 8.210 nan 0.000 0.467 73 E N 3.781 124.003 120.200 0.037 0.000 2.288 73 E HA 0.550 4.886 4.350 -0.024 0.000 0.268 73 E C -1.340 175.269 176.600 0.015 0.000 0.885 73 E CA -0.718 55.705 56.400 0.037 0.000 0.767 73 E CB 3.255 32.982 29.700 0.045 0.000 1.220 73 E HN 0.213 nan 8.360 nan 0.000 0.427 74 V N 2.097 121.958 119.914 -0.088 0.000 2.417 74 V HA 0.256 4.362 4.120 -0.024 0.000 0.291 74 V C -0.618 175.370 176.094 -0.176 0.000 1.024 74 V CA -0.324 61.792 62.300 -0.306 0.000 0.861 74 V CB 1.590 33.064 31.823 -0.581 0.000 0.985 74 V HN 0.638 nan 8.190 nan 0.000 0.436 75 E N 4.797 124.935 120.200 -0.103 0.000 2.235 75 E HA 0.415 4.751 4.350 -0.024 0.000 0.252 75 E C -1.316 175.267 176.600 -0.028 0.000 0.886 75 E CA -0.537 55.887 56.400 0.040 0.000 0.767 75 E CB 0.930 30.855 29.700 0.376 0.000 1.205 75 E HN 0.472 nan 8.360 nan 0.000 0.421 76 F N 1.936 121.899 119.950 0.022 0.000 2.406 76 F HA 0.164 4.677 4.527 -0.023 0.000 0.327 76 F C 1.339 177.154 175.800 0.026 0.000 1.153 76 F CA 0.038 58.034 58.000 -0.006 0.000 1.218 76 F CB 0.518 39.503 39.000 -0.025 0.000 1.215 76 F HN 0.469 nan 8.300 nan 0.000 0.570 77 D N 0.344 120.878 120.400 0.224 0.000 2.496 77 D HA 0.141 4.767 4.640 -0.024 0.000 0.283 77 D C 0.814 177.188 176.300 0.123 0.000 1.214 77 D CA -0.210 53.896 54.000 0.177 0.000 1.089 77 D CB 0.850 41.736 40.800 0.142 0.000 1.141 77 D HN 0.568 nan 8.370 nan 0.000 0.580 78 K N -0.645 119.810 120.400 0.091 0.000 2.393 78 K HA 0.246 4.552 4.320 -0.024 0.000 0.193 78 K C 0.926 177.556 176.600 0.050 0.000 1.026 78 K CA -0.319 56.009 56.287 0.068 0.000 1.064 78 K CB 0.610 33.146 32.500 0.060 0.000 0.833 78 K HN 0.209 nan 8.250 nan 0.000 0.521 79 G N 1.085 109.914 108.800 0.049 0.000 3.019 79 G HA2 0.152 4.097 3.960 -0.024 0.000 0.152 79 G HA3 0.152 4.097 3.960 -0.024 0.000 0.152 79 G C -1.027 173.876 174.900 0.006 0.000 1.320 79 G CA -0.687 44.430 45.100 0.029 0.000 1.013 79 G HN 0.163 nan 8.290 nan 0.000 0.593 80 Q N -0.562 119.234 119.800 -0.006 0.000 2.310 80 Q HA 0.165 4.491 4.340 -0.024 0.000 0.315 80 Q C 1.053 177.035 176.000 -0.031 0.000 1.081 80 Q CA 0.575 56.357 55.803 -0.034 0.000 0.981 80 Q CB 0.742 29.455 28.738 -0.041 0.000 1.184 80 Q HN 0.337 nan 8.270 nan 0.000 0.389 81 R N 0.023 120.465 120.500 -0.096 0.000 2.265 81 R HA 0.118 4.444 4.340 -0.024 0.000 0.194 81 R C 0.048 176.317 176.300 -0.051 0.000 0.931 81 R CA 0.712 56.726 56.100 -0.144 0.000 1.032 81 R CB 0.525 30.524 30.300 -0.502 0.000 0.980 81 R HN 0.831 nan 8.270 nan 0.000 0.497 82 T N -1.546 112.965 114.554 -0.073 0.000 2.900 82 T HA 0.503 4.839 4.350 -0.024 0.000 0.295 82 T C -0.523 174.138 174.700 -0.066 0.000 1.044 82 T CA -1.139 60.920 62.100 -0.069 0.000 0.995 82 T CB 2.366 71.180 68.868 -0.090 0.000 1.072 82 T HN 0.018 nan 8.240 nan 0.000 0.473 83 D N 0.766 121.132 120.400 -0.058 0.000 2.511 83 D HA 0.219 4.845 4.640 -0.024 0.000 0.276 83 D C 1.328 177.559 176.300 -0.116 0.000 1.220 83 D CA -0.958 52.994 54.000 -0.079 0.000 1.077 83 D CB 0.627 41.405 40.800 -0.036 0.000 1.126 83 D HN 0.747 nan 8.370 nan 0.000 0.583 84 K N -1.188 119.087 120.400 -0.208 0.000 2.362 84 K HA -0.135 4.171 4.320 -0.024 0.000 0.200 84 K C 0.768 177.124 176.600 -0.407 0.000 1.046 84 K CA 0.940 57.029 56.287 -0.330 0.000 0.952 84 K CB -0.484 31.744 32.500 -0.452 0.000 0.753 84 K HN 0.363 nan 8.250 nan 0.000 0.466 85 Y N 0.802 121.055 120.300 -0.078 0.000 2.461 85 Y HA 0.256 4.793 4.550 -0.022 0.000 0.277 85 Y C 1.381 177.242 175.900 -0.064 0.000 1.182 85 Y CA 0.144 58.206 58.100 -0.064 0.000 1.276 85 Y CB 0.611 39.037 38.460 -0.057 0.000 1.087 85 Y HN 0.353 nan 8.280 nan 0.000 0.519 86 G N 0.836 109.646 108.800 0.017 0.000 2.148 86 G HA2 -0.306 3.639 3.960 -0.024 0.000 0.254 86 G HA3 -0.306 3.639 3.960 -0.024 0.000 0.254 86 G C 0.287 175.159 174.900 -0.047 0.000 0.981 86 G CA -0.280 44.808 45.100 -0.021 0.000 0.670 86 G HN 0.345 nan 8.290 nan 0.000 0.528 87 R N 0.243 120.724 120.500 -0.032 0.000 2.410 87 R HA 0.505 4.831 4.340 -0.024 0.000 0.288 87 R C 1.044 177.229 176.300 -0.192 0.000 1.051 87 R CA 0.004 56.039 56.100 -0.108 0.000 1.021 87 R CB 0.866 31.143 30.300 -0.037 0.000 1.032 87 R HN 0.272 nan 8.270 nan 0.000 0.481 88 G N 2.650 111.169 108.800 -0.467 0.000 2.398 88 G HA2 0.231 4.177 3.960 -0.024 0.000 0.246 88 G HA3 0.231 4.177 3.960 -0.024 0.000 0.246 88 G C -0.231 174.624 174.900 -0.075 0.000 1.289 88 G CA -0.540 44.270 45.100 -0.482 0.000 0.869 88 G HN 0.362 nan 8.290 nan 0.000 0.543 89 L N 2.134 123.439 121.223 0.136 0.000 2.262 89 L HA 0.648 4.974 4.340 -0.024 0.000 0.288 89 L C 0.461 177.397 176.870 0.110 0.000 1.035 89 L CA -0.333 54.572 54.840 0.108 0.000 0.820 89 L CB 1.052 43.152 42.059 0.069 0.000 1.204 89 L HN 0.698 nan 8.230 nan 0.000 0.424 90 A N 2.679 125.475 122.820 -0.039 0.000 2.599 90 A HA 0.705 5.011 4.320 -0.024 0.000 0.290 90 A C -1.862 175.517 177.584 -0.341 0.000 1.101 90 A CA -0.549 51.330 52.037 -0.262 0.000 0.674 90 A CB 0.964 19.686 19.000 -0.463 0.000 1.277 90 A HN 0.400 nan 8.150 nan 0.000 0.419 91 Y N 0.831 121.097 120.300 -0.057 0.000 2.336 91 Y HA 0.490 5.025 4.550 -0.024 0.000 0.335 91 Y C 0.327 176.088 175.900 -0.232 0.000 1.046 91 Y CA -0.493 57.539 58.100 -0.114 0.000 1.198 91 Y CB 0.716 39.188 38.460 0.019 0.000 1.182 91 Y HN 0.303 nan 8.280 nan 0.000 0.502 92 I N 4.726 125.182 120.570 -0.190 0.000 2.377 92 I HA 0.238 4.394 4.170 -0.024 0.000 0.293 92 I C -0.809 175.131 176.117 -0.295 0.000 0.987 92 I CA -1.599 59.586 61.300 -0.192 0.000 1.185 92 I CB 0.694 38.593 38.000 -0.167 0.000 1.341 92 I HN 0.497 nan 8.210 nan 0.000 0.455 93 Y N 3.746 124.024 120.300 -0.037 0.000 2.364 93 Y HA 0.657 5.194 4.550 -0.022 0.000 0.340 93 Y C 0.350 176.232 175.900 -0.030 0.000 0.975 93 Y CA -0.923 57.165 58.100 -0.020 0.000 1.089 93 Y CB 2.032 40.479 38.460 -0.022 0.000 1.192 93 Y HN 0.630 nan 8.280 nan 0.000 0.454 94 A N 2.567 125.450 122.820 0.105 0.000 2.285 94 A HA 0.542 4.848 4.320 -0.024 0.000 0.310 94 A C -0.488 177.131 177.584 0.057 0.000 1.266 94 A CA -0.693 51.373 52.037 0.049 0.000 0.832 94 A CB 0.079 19.081 19.000 0.004 0.000 1.163 94 A HN 0.893 nan 8.150 nan 0.000 0.499 95 D N 1.989 122.418 120.400 0.049 0.000 2.708 95 D HA -0.203 4.422 4.640 -0.024 0.000 0.236 95 D C 1.180 177.508 176.300 0.046 0.000 1.146 95 D CA 2.571 56.591 54.000 0.034 0.000 0.662 95 D CB -1.227 39.582 40.800 0.016 0.000 1.059 95 D HN 1.925 nan 8.370 nan 0.000 0.428 96 G N -0.661 108.184 108.800 0.075 0.000 2.179 96 G HA2 -0.365 3.581 3.960 -0.024 0.000 0.260 96 G HA3 -0.365 3.581 3.960 -0.024 0.000 0.260 96 G C 0.316 175.322 174.900 0.176 0.000 0.977 96 G CA 0.651 45.793 45.100 0.071 0.000 0.641 96 G HN 0.463 nan 8.290 nan 0.000 0.533 97 K N 0.344 120.853 120.400 0.183 0.000 2.213 97 K HA 0.501 4.807 4.320 -0.024 0.000 0.270 97 K C 0.405 177.087 176.600 0.136 0.000 1.002 97 K CA -0.704 55.678 56.287 0.158 0.000 0.868 97 K CB 1.157 33.708 32.500 0.084 0.000 1.093 97 K HN 0.239 nan 8.250 nan 0.000 0.454 98 M N 4.602 124.217 119.600 0.025 0.000 2.227 98 M HA -0.013 4.452 4.480 -0.024 0.000 0.349 98 M C 0.704 176.923 176.300 -0.134 0.000 1.443 98 M CA -0.051 55.033 55.300 -0.359 0.000 1.110 98 M CB 0.863 33.190 32.600 -0.456 0.000 1.773 98 M HN 0.472 nan 8.290 nan 0.000 0.463 99 V N 4.769 124.609 119.914 -0.124 0.000 2.515 99 V HA -0.271 3.834 4.120 -0.024 0.000 0.250 99 V C 1.572 177.680 176.094 0.023 0.000 1.058 99 V CA 1.997 64.301 62.300 0.008 0.000 1.064 99 V CB -1.017 30.809 31.823 0.006 0.000 0.675 99 V HN 0.828 nan 8.190 nan 0.000 0.461 100 N N 0.174 118.863 118.700 -0.019 0.000 2.223 100 N HA -0.160 4.566 4.740 -0.024 0.000 0.185 100 N C 1.863 177.385 175.510 0.020 0.000 1.016 100 N CA 1.157 54.227 53.050 0.032 0.000 0.863 100 N CB -0.267 38.287 38.487 0.112 0.000 0.983 100 N HN 0.492 nan 8.380 nan 0.000 0.429 101 E N 0.973 121.174 120.200 0.001 0.000 2.051 101 E HA 0.040 4.376 4.350 -0.024 0.000 0.189 101 E C 1.807 178.394 176.600 -0.022 0.000 0.979 101 E CA 0.707 57.095 56.400 -0.020 0.000 0.803 101 E CB -0.121 29.585 29.700 0.011 0.000 0.761 101 E HN 0.244 nan 8.360 nan 0.000 0.451 102 A N 1.637 124.476 122.820 0.032 0.000 1.927 102 A HA -0.208 4.098 4.320 -0.024 0.000 0.220 102 A C 2.435 179.958 177.584 -0.102 0.000 1.185 102 A CA 1.695 53.779 52.037 0.079 0.000 0.639 102 A CB -0.862 18.302 19.000 0.273 0.000 0.820 102 A HN 0.310 nan 8.150 nan 0.000 0.451 103 L N -0.953 120.190 121.223 -0.132 0.000 2.056 103 L HA -0.138 4.187 4.340 -0.024 0.000 0.207 103 L C 2.537 179.268 176.870 -0.232 0.000 1.078 103 L CA 1.026 55.673 54.840 -0.322 0.000 0.749 103 L CB -0.516 41.456 42.059 -0.144 0.000 0.901 103 L HN 0.247 nan 8.230 nan 0.000 0.433 104 V N -0.178 119.668 119.914 -0.113 0.000 2.343 104 V HA -0.269 3.837 4.120 -0.024 0.000 0.247 104 V C 2.686 178.744 176.094 -0.060 0.000 1.051 104 V CA 1.753 64.019 62.300 -0.057 0.000 1.036 104 V CB -0.562 31.245 31.823 -0.028 0.000 0.654 104 V HN 0.403 nan 8.190 nan 0.000 0.451 105 R N 0.449 120.894 120.500 -0.090 0.000 2.127 105 R HA -0.136 4.190 4.340 -0.024 0.000 0.238 105 R C 2.069 178.318 176.300 -0.086 0.000 1.134 105 R CA 1.452 57.505 56.100 -0.078 0.000 0.975 105 R CB -0.446 29.816 30.300 -0.064 0.000 0.865 105 R HN 0.442 nan 8.270 nan 0.000 0.447 106 Q N -0.620 119.076 119.800 -0.173 0.000 2.451 106 Q HA 0.175 4.501 4.340 -0.024 0.000 0.206 106 Q C 0.642 176.530 176.000 -0.187 0.000 0.947 106 Q CA 0.907 56.581 55.803 -0.215 0.000 0.937 106 Q CB 0.341 28.808 28.738 -0.451 0.000 1.025 106 Q HN 0.577 nan 8.270 nan 0.000 0.511 107 G N 1.223 109.955 108.800 -0.114 0.000 2.198 107 G HA2 -0.247 3.699 3.960 -0.024 0.000 0.257 107 G HA3 -0.247 3.699 3.960 -0.024 0.000 0.257 107 G C 0.389 175.077 174.900 -0.353 0.000 1.042 107 G CA 0.370 45.398 45.100 -0.120 0.000 0.791 107 G HN 0.401 nan 8.290 nan 0.000 0.502 108 L N -0.756 120.281 121.223 -0.309 0.000 2.857 108 L HA 0.665 4.991 4.340 -0.024 0.000 0.249 108 L C 1.003 177.751 176.870 -0.202 0.000 1.172 108 L CA 0.554 55.217 54.840 -0.295 0.000 0.980 108 L CB 0.342 42.217 42.059 -0.307 0.000 1.299 108 L HN 0.640 nan 8.230 nan 0.000 0.535 109 A N -0.100 122.614 122.820 -0.176 0.000 2.604 109 A HA 0.666 4.972 4.320 -0.024 0.000 0.295 109 A C -1.218 176.328 177.584 -0.064 0.000 1.067 109 A CA -0.659 51.315 52.037 -0.104 0.000 0.683 109 A CB 1.561 20.526 19.000 -0.058 0.000 1.281 109 A HN 0.015 nan 8.150 nan 0.000 0.407 110 K N 0.417 120.790 120.400 -0.046 0.000 2.156 110 K HA 0.618 4.924 4.320 -0.024 0.000 0.250 110 K C -0.739 175.878 176.600 0.029 0.000 0.955 110 K CA -0.802 55.502 56.287 0.028 0.000 0.855 110 K CB 2.141 34.628 32.500 -0.022 0.000 1.101 110 K HN 0.413 nan 8.250 nan 0.000 0.434 111 V N 2.386 122.330 119.914 0.050 0.000 2.479 111 V HA 0.307 4.413 4.120 -0.024 0.000 0.281 111 V C 0.000 176.073 176.094 -0.035 0.000 1.031 111 V CA 0.168 62.480 62.300 0.020 0.000 1.038 111 V CB 0.374 32.210 31.823 0.022 0.000 0.981 111 V HN 0.897 nan 8.190 nan 0.000 0.478 112 A N 4.073 126.852 122.820 -0.068 0.000 2.569 112 A HA 0.784 5.090 4.320 -0.024 0.000 0.290 112 A C -0.868 176.614 177.584 -0.171 0.000 1.136 112 A CA -0.743 51.160 52.037 -0.224 0.000 0.710 112 A CB 0.709 19.476 19.000 -0.389 0.000 1.303 112 A HN 0.851 nan 8.150 nan 0.000 0.413 113 Y N -1.575 118.617 120.300 -0.181 0.000 3.027 113 Y HA -0.151 4.385 4.550 -0.023 0.000 0.195 113 Y C 0.251 175.741 175.900 -0.683 0.000 1.381 113 Y CA 0.400 58.233 58.100 -0.445 0.000 1.015 113 Y CB -2.153 36.253 38.460 -0.089 0.000 1.329 113 Y HN 0.430 nan 8.280 nan 0.000 0.462 114 V N 1.819 121.457 119.914 -0.460 0.000 2.276 114 V HA 0.076 4.182 4.120 -0.024 0.000 0.249 114 V C 0.013 175.926 176.094 -0.301 0.000 1.160 114 V CA -0.395 61.749 62.300 -0.259 0.000 1.042 114 V CB -0.701 31.054 31.823 -0.115 0.000 1.224 114 V HN 0.219 nan 8.190 nan 0.000 0.496 115 Y N 3.287 123.645 120.300 0.097 0.000 2.434 115 Y HA 0.338 4.874 4.550 -0.023 0.000 0.341 115 Y C 0.737 176.670 175.900 0.056 0.000 0.965 115 Y CA -1.048 57.094 58.100 0.071 0.000 1.205 115 Y CB 0.653 39.151 38.460 0.063 0.000 1.121 115 Y HN 0.447 nan 8.280 nan 0.000 0.507 116 K N 5.593 126.092 120.400 0.166 0.000 2.518 116 K HA 0.013 4.319 4.320 -0.024 0.000 0.276 116 K C -1.763 174.902 176.600 0.108 0.000 0.974 116 K CA -0.854 55.500 56.287 0.111 0.000 0.986 116 K CB 0.611 33.161 32.500 0.083 0.000 0.901 116 K HN 0.367 nan 8.250 nan 0.000 0.497 117 P HA 0.083 nan 4.420 nan 0.000 0.253 117 P C -0.864 176.486 177.300 0.083 0.000 1.459 117 P CA -0.093 63.051 63.100 0.072 0.000 0.908 117 P CB 0.082 31.815 31.700 0.055 0.000 1.470 118 N N 2.736 121.499 118.700 0.104 0.000 3.245 118 N HA 0.038 4.764 4.740 -0.024 0.000 0.296 118 N C 0.424 176.010 175.510 0.127 0.000 1.254 118 N CA 0.095 53.209 53.050 0.107 0.000 1.190 118 N CB -0.538 38.011 38.487 0.104 0.000 1.460 118 N HN 0.303 nan 8.380 nan 0.000 0.538 119 N N -1.504 117.270 118.700 0.124 0.000 2.381 119 N HA 0.025 4.751 4.740 -0.024 0.000 0.257 119 N C 0.344 175.917 175.510 0.105 0.000 1.409 119 N CA -0.245 52.885 53.050 0.134 0.000 0.836 119 N CB -0.291 38.251 38.487 0.091 0.000 1.384 119 N HN -0.171 nan 8.380 nan 0.000 0.490 120 T N -0.076 114.512 114.554 0.056 0.000 2.759 120 T HA -0.118 4.218 4.350 -0.024 0.000 0.269 120 T C 0.596 175.214 174.700 -0.137 0.000 1.042 120 T CA 1.374 63.413 62.100 -0.101 0.000 1.140 120 T CB -0.262 68.449 68.868 -0.261 0.000 0.864 120 T HN 0.406 nan 8.240 nan 0.000 0.455 121 H N 0.427 119.515 119.070 0.029 0.000 2.519 121 H HA 0.314 4.855 4.556 -0.024 0.000 0.289 121 H C 1.822 177.192 175.328 0.070 0.000 1.040 121 H CA -0.236 55.779 56.048 -0.055 0.000 1.165 121 H CB -0.083 29.456 29.762 -0.372 0.000 1.462 121 H HN 0.533 nan 8.280 nan 0.000 0.555 122 E N 0.773 121.081 120.200 0.181 0.000 2.058 122 E HA -0.228 4.108 4.350 -0.024 0.000 0.194 122 E C 1.380 178.037 176.600 0.094 0.000 0.997 122 E CA 1.114 57.591 56.400 0.129 0.000 0.801 122 E CB 0.497 30.251 29.700 0.089 0.000 0.746 122 E HN 0.206 nan 8.360 nan 0.000 0.450 123 Q N -0.571 119.287 119.800 0.097 0.000 2.079 123 Q HA -0.162 4.164 4.340 -0.024 0.000 0.200 123 Q C 1.893 177.942 176.000 0.081 0.000 0.974 123 Q CA 1.855 57.701 55.803 0.071 0.000 0.840 123 Q CB -0.503 28.276 28.738 0.068 0.000 0.898 123 Q HN 0.416 nan 8.270 nan 0.000 0.430 124 H N -0.174 118.910 119.070 0.024 0.000 2.290 124 H HA -0.066 4.476 4.556 -0.022 0.000 0.298 124 H C 1.654 176.976 175.328 -0.010 0.000 1.087 124 H CA 1.824 57.868 56.048 -0.007 0.000 1.291 124 H CB -0.266 29.472 29.762 -0.040 0.000 1.369 124 H HN 0.194 nan 8.280 nan 0.000 0.492 125 L N -0.291 120.893 121.223 -0.065 0.000 2.083 125 L HA -0.170 4.156 4.340 -0.024 0.000 0.209 125 L C 2.689 179.509 176.870 -0.083 0.000 1.083 125 L CA 1.085 55.865 54.840 -0.100 0.000 0.752 125 L CB -0.347 41.731 42.059 0.032 0.000 0.899 125 L HN 0.285 nan 8.230 nan 0.000 0.433 126 R N 0.187 120.662 120.500 -0.043 0.000 2.096 126 R HA -0.142 4.184 4.340 -0.024 0.000 0.235 126 R C 2.156 178.405 176.300 -0.084 0.000 1.127 126 R CA 0.890 56.961 56.100 -0.049 0.000 0.968 126 R CB -0.594 29.689 30.300 -0.028 0.000 0.861 126 R HN 0.278 nan 8.270 nan 0.000 0.440 127 K N 0.934 121.277 120.400 -0.094 0.000 2.026 127 K HA -0.047 4.259 4.320 -0.024 0.000 0.208 127 K C 1.913 178.432 176.600 -0.135 0.000 1.048 127 K CA 1.573 57.798 56.287 -0.103 0.000 0.929 127 K CB 0.027 32.478 32.500 -0.082 0.000 0.713 127 K HN 0.024 nan 8.250 nan 0.000 0.439 128 S N 1.050 116.641 115.700 -0.182 0.000 2.383 128 S HA -0.121 4.335 4.470 -0.024 0.000 0.227 128 S C 1.824 176.355 174.600 -0.115 0.000 1.026 128 S CA 1.165 59.270 58.200 -0.159 0.000 0.981 128 S CB -0.108 62.973 63.200 -0.200 0.000 0.818 128 S HN 0.446 nan 8.310 nan 0.000 0.472 129 E N 1.379 121.520 120.200 -0.099 0.000 2.051 129 E HA -0.152 4.184 4.350 -0.024 0.000 0.192 129 E C 2.208 178.671 176.600 -0.229 0.000 0.991 129 E CA 1.017 57.370 56.400 -0.078 0.000 0.799 129 E CB -0.251 29.434 29.700 -0.025 0.000 0.748 129 E HN 0.463 nan 8.360 nan 0.000 0.449 130 A N 0.818 123.507 122.820 -0.219 0.000 1.908 130 A HA -0.277 4.029 4.320 -0.024 0.000 0.218 130 A C 2.124 179.569 177.584 -0.232 0.000 1.181 130 A CA 1.939 53.823 52.037 -0.255 0.000 0.627 130 A CB -0.695 18.201 19.000 -0.173 0.000 0.818 130 A HN 0.305 nan 8.150 nan 0.000 0.445 131 Q N -0.206 119.495 119.800 -0.165 0.000 2.084 131 Q HA -0.028 4.298 4.340 -0.024 0.000 0.202 131 Q C 2.028 177.948 176.000 -0.135 0.000 0.978 131 Q CA 2.157 57.882 55.803 -0.129 0.000 0.844 131 Q CB -0.620 28.062 28.738 -0.094 0.000 0.898 131 Q HN 0.567 nan 8.270 nan 0.000 0.426 132 A N 0.325 123.064 122.820 -0.135 0.000 1.969 132 A HA -0.172 4.134 4.320 -0.024 0.000 0.218 132 A C 1.888 179.359 177.584 -0.188 0.000 1.169 132 A CA 1.503 53.496 52.037 -0.073 0.000 0.635 132 A CB -0.360 18.675 19.000 0.058 0.000 0.810 132 A HN 0.394 nan 8.150 nan 0.000 0.445 133 K N -0.163 119.875 120.400 -0.603 0.000 2.025 133 K HA -0.140 4.166 4.320 -0.024 0.000 0.207 133 K C 2.167 178.574 176.600 -0.322 0.000 1.049 133 K CA 1.501 57.290 56.287 -0.829 0.000 0.933 133 K CB -0.200 31.669 32.500 -1.050 0.000 0.714 133 K HN 0.461 nan 8.250 nan 0.000 0.438 134 K N 1.727 121.974 120.400 -0.254 0.000 2.103 134 K HA -0.183 4.123 4.320 -0.024 0.000 0.207 134 K C 1.388 177.936 176.600 -0.086 0.000 1.048 134 K CA 1.565 57.766 56.287 -0.145 0.000 0.930 134 K CB 0.109 32.529 32.500 -0.133 0.000 0.716 134 K HN 0.170 nan 8.250 nan 0.000 0.444 135 E N 0.458 120.614 120.200 -0.074 0.000 2.502 135 E HA -0.019 4.317 4.350 -0.024 0.000 0.194 135 E C -0.521 176.080 176.600 0.000 0.000 1.062 135 E CA -0.010 56.371 56.400 -0.032 0.000 0.867 135 E CB 0.387 30.071 29.700 -0.027 0.000 0.888 135 E HN 0.137 nan 8.360 nan 0.000 0.510 136 K N 0.379 120.790 120.400 0.018 0.000 3.148 136 K HA -0.203 4.103 4.320 -0.024 0.000 0.267 136 K C -0.600 176.054 176.600 0.091 0.000 0.996 136 K CA 0.637 56.973 56.287 0.082 0.000 0.737 136 K CB -2.147 30.384 32.500 0.050 0.000 1.308 136 K HN 0.278 nan 8.250 nan 0.000 0.470 137 L N 1.153 122.451 121.223 0.123 0.000 2.292 137 L HA 0.155 4.480 4.340 -0.024 0.000 0.284 137 L C 1.705 178.521 176.870 -0.090 0.000 1.065 137 L CA -0.254 54.606 54.840 0.034 0.000 0.806 137 L CB 0.659 42.732 42.059 0.023 0.000 1.175 137 L HN 0.289 nan 8.230 nan 0.000 0.431 138 N N 2.228 120.769 118.700 -0.264 0.000 1.742 138 N HA -0.396 4.329 4.740 -0.024 0.000 0.145 138 N C 1.352 176.269 175.510 -0.989 0.000 0.356 138 N CA 2.610 55.206 53.050 -0.756 0.000 1.291 138 N CB -0.674 37.269 38.487 -0.907 0.000 1.350 138 N HN 0.613 nan 8.380 nan 0.000 0.415 139 I N 0.138 120.047 120.570 -1.101 0.000 2.300 139 I HA -0.240 3.915 4.170 -0.024 0.000 0.252 139 I C 1.571 177.293 176.117 -0.658 0.000 1.119 139 I CA 1.712 62.527 61.300 -0.808 0.000 1.384 139 I CB -0.283 37.131 38.000 -0.977 0.000 1.062 139 I HN 0.412 nan 8.210 nan 0.000 0.426 140 W N 0.441 121.643 121.300 -0.163 0.000 3.316 140 W HA 0.152 4.800 4.660 -0.019 0.000 0.327 140 W C 1.514 177.998 176.519 -0.059 0.000 1.232 140 W CA -0.447 56.844 57.345 -0.089 0.000 1.805 140 W CB -0.373 29.030 29.460 -0.095 0.000 1.090 140 W HN -0.008 nan 8.180 nan 0.000 0.654 141 S N 0.000 115.746 115.700 0.076 0.000 2.498 141 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 141 S CA 0.000 58.248 58.200 0.080 0.000 1.107 141 S CB 0.000 63.235 63.200 0.059 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517