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 1enc_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGETVKLM 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 0.000 177.029 176.870 0.265 0.000 1.165 7 L CA 0.000 54.968 54.840 0.214 0.000 0.813 7 L CB 0.000 42.158 42.059 0.165 0.000 0.961 8 H N -0.876 118.263 119.070 0.116 0.000 2.974 8 H HA 0.591 5.133 4.556 -0.023 0.000 0.366 8 H C -1.725 173.657 175.328 0.091 0.000 1.155 8 H CA -1.113 54.982 56.048 0.078 0.000 1.186 8 H CB 1.867 31.676 29.762 0.077 0.000 1.799 8 H HN 0.376 nan 8.280 nan 0.000 0.541 9 K N 2.128 122.482 120.400 -0.077 0.000 2.154 9 K HA 0.347 4.653 4.320 -0.023 0.000 0.264 9 K C -0.614 175.925 176.600 -0.102 0.000 1.008 9 K CA -0.650 55.555 56.287 -0.137 0.000 0.937 9 K CB 1.190 33.583 32.500 -0.179 0.000 1.002 9 K HN 0.653 nan 8.250 nan 0.000 0.469 10 E N 1.427 121.589 120.200 -0.065 0.000 2.331 10 E HA 0.267 4.603 4.350 -0.023 0.000 0.275 10 E C -2.624 174.013 176.600 0.062 0.000 0.895 10 E CA -2.277 54.153 56.400 0.050 0.000 0.753 10 E CB 2.167 31.980 29.700 0.189 0.000 1.216 10 E HN 0.336 nan 8.360 nan 0.000 0.434 11 P HA 0.202 nan 4.420 nan 0.000 0.270 11 P C -1.226 176.134 177.300 0.099 0.000 1.223 11 P CA -0.065 63.069 63.100 0.055 0.000 0.785 11 P CB 0.829 32.554 31.700 0.042 0.000 0.923 12 A N 0.977 123.832 122.820 0.059 0.000 2.599 12 A HA 0.714 5.020 4.320 -0.023 0.000 0.290 12 A C -1.140 176.464 177.584 0.034 0.000 1.101 12 A CA -0.418 51.666 52.037 0.078 0.000 0.674 12 A CB 1.032 20.045 19.000 0.022 0.000 1.277 12 A HN 0.394 nan 8.150 nan 0.000 0.419 13 T N 1.928 116.510 114.554 0.046 0.000 2.841 13 T HA 0.455 4.791 4.350 -0.023 0.000 0.285 13 T C -0.321 174.398 174.700 0.032 0.000 0.991 13 T CA -0.434 61.685 62.100 0.032 0.000 0.966 13 T CB 1.089 69.980 68.868 0.038 0.000 0.962 13 T HN 0.642 nan 8.240 nan 0.000 0.438 14 L N 4.901 126.134 121.223 0.016 0.000 2.490 14 L HA 0.265 4.591 4.340 -0.023 0.000 0.274 14 L C 0.218 177.107 176.870 0.032 0.000 1.201 14 L CA 0.607 55.459 54.840 0.019 0.000 0.869 14 L CB 0.204 42.266 42.059 0.006 0.000 1.123 14 L HN 0.806 nan 8.230 nan 0.000 0.484 15 I N 3.295 123.892 120.570 0.044 0.000 3.345 15 I HA 0.120 4.276 4.170 -0.023 0.000 0.258 15 I C 0.277 176.416 176.117 0.036 0.000 1.134 15 I CA 0.117 61.444 61.300 0.045 0.000 1.457 15 I CB 0.349 38.386 38.000 0.062 0.000 1.425 15 I HN 0.557 nan 8.210 nan 0.000 0.461 16 K N 0.977 121.402 120.400 0.040 0.000 2.557 16 K HA 0.578 4.884 4.320 -0.023 0.000 0.257 16 K C -1.538 175.081 176.600 0.032 0.000 0.933 16 K CA -0.586 55.720 56.287 0.031 0.000 0.820 16 K CB 2.000 34.518 32.500 0.030 0.000 1.330 16 K HN 0.069 nan 8.250 nan 0.000 0.432 17 A N 4.275 127.109 122.820 0.024 0.000 2.388 17 A HA 0.418 4.724 4.320 -0.023 0.000 0.257 17 A C 0.518 178.117 177.584 0.026 0.000 1.095 17 A CA -0.372 51.680 52.037 0.025 0.000 0.791 17 A CB 0.050 19.062 19.000 0.018 0.000 1.029 17 A HN 0.798 nan 8.150 nan 0.000 0.489 18 I N 0.016 120.602 120.570 0.028 0.000 3.194 18 I HA 0.173 4.329 4.170 -0.023 0.000 0.271 18 I C 0.287 176.416 176.117 0.019 0.000 1.150 18 I CA 0.603 61.915 61.300 0.021 0.000 1.440 18 I CB 0.235 38.245 38.000 0.016 0.000 1.276 18 I HN 0.877 nan 8.210 nan 0.000 0.457 19 D N -1.296 119.119 120.400 0.024 0.000 2.851 19 D HA 0.138 4.764 4.640 -0.023 0.000 0.339 19 D C 0.872 177.195 176.300 0.039 0.000 1.347 19 D CA 0.043 54.060 54.000 0.027 0.000 0.888 19 D CB 0.161 40.972 40.800 0.017 0.000 1.431 19 D HN -0.064 nan 8.370 nan 0.000 0.509 20 G N -0.452 108.375 108.800 0.044 0.000 2.469 20 G HA2 -0.246 3.700 3.960 -0.023 0.000 0.219 20 G HA3 -0.246 3.700 3.960 -0.023 0.000 0.219 20 G C 0.874 175.804 174.900 0.051 0.000 1.150 20 G CA 1.434 46.568 45.100 0.056 0.000 0.763 20 G HN 0.725 nan 8.290 nan 0.000 0.561 21 E N -0.646 119.576 120.200 0.038 0.000 2.548 21 E HA 0.152 4.488 4.350 -0.023 0.000 0.206 21 E C -0.555 176.062 176.600 0.029 0.000 1.005 21 E CA -0.068 56.353 56.400 0.035 0.000 0.951 21 E CB 0.462 30.184 29.700 0.037 0.000 1.035 21 E HN 0.165 nan 8.360 nan 0.000 0.470 22 T N 1.114 115.686 114.554 0.030 0.000 2.937 22 T HA 0.400 4.736 4.350 -0.023 0.000 0.297 22 T C -1.300 173.429 174.700 0.048 0.000 0.991 22 T CA -0.612 61.508 62.100 0.034 0.000 0.990 22 T CB 2.126 70.998 68.868 0.006 0.000 0.991 22 T HN 0.090 nan 8.240 nan 0.000 0.440 23 V N 2.819 122.781 119.914 0.079 0.000 2.789 23 V HA 0.820 4.926 4.120 -0.023 0.000 0.311 23 V C -1.252 174.922 176.094 0.134 0.000 1.073 23 V CA -1.028 61.320 62.300 0.080 0.000 0.921 23 V CB 2.132 33.984 31.823 0.049 0.000 1.009 23 V HN 0.771 nan 8.190 nan 0.000 0.426 24 K N 5.731 126.195 120.400 0.107 0.000 2.234 24 K HA 0.738 5.044 4.320 -0.023 0.000 0.277 24 K C -1.359 175.328 176.600 0.145 0.000 1.038 24 K CA -0.238 56.130 56.287 0.135 0.000 0.888 24 K CB 0.931 33.483 32.500 0.086 0.000 1.091 24 K HN 0.757 nan 8.250 nan 0.000 0.467 25 L N 3.377 124.739 121.223 0.231 0.000 2.333 25 L HA 0.570 4.896 4.340 -0.023 0.000 0.263 25 L C -0.596 176.414 176.870 0.234 0.000 1.014 25 L CA -1.484 53.469 54.840 0.188 0.000 0.820 25 L CB 1.854 43.973 42.059 0.100 0.000 1.352 25 L HN 0.588 nan 8.230 nan 0.000 0.421 26 M N 2.412 122.117 119.600 0.175 0.000 2.063 26 M HA 0.293 4.759 4.480 -0.023 0.000 0.348 26 M C -1.523 174.921 176.300 0.240 0.000 1.180 26 M CA -0.088 55.315 55.300 0.171 0.000 1.059 26 M CB 0.212 32.871 32.600 0.099 0.000 1.544 26 M HN 0.357 nan 8.290 nan 0.000 0.447 27 Y N 5.434 125.832 120.300 0.164 0.000 2.338 27 Y HA 0.406 4.942 4.550 -0.023 0.000 0.328 27 Y C -0.366 175.626 175.900 0.154 0.000 0.965 27 Y CA -0.843 57.371 58.100 0.189 0.000 1.208 27 Y CB 0.756 39.447 38.460 0.385 0.000 1.132 27 Y HN 0.784 nan 8.280 nan 0.000 0.469 28 K N 4.903 125.068 120.400 -0.392 0.000 3.419 28 K HA -0.224 4.082 4.320 -0.023 0.000 0.272 28 K C 0.877 177.399 176.600 -0.130 0.000 0.973 28 K CA 0.921 57.012 56.287 -0.326 0.000 0.749 28 K CB -1.724 30.474 32.500 -0.504 0.000 1.403 28 K HN 1.344 nan 8.250 nan 0.000 0.456 29 G N 0.016 108.785 108.800 -0.052 0.000 2.166 29 G HA2 -0.368 3.578 3.960 -0.023 0.000 0.260 29 G HA3 -0.368 3.578 3.960 -0.023 0.000 0.260 29 G C -0.093 174.820 174.900 0.021 0.000 0.986 29 G CA 1.008 46.104 45.100 -0.007 0.000 0.683 29 G HN 0.510 nan 8.290 nan 0.000 0.527 30 Q N 0.443 120.272 119.800 0.049 0.000 2.340 30 Q HA 0.619 4.945 4.340 -0.023 0.000 0.268 30 Q C -2.572 173.508 176.000 0.132 0.000 1.031 30 Q CA -2.331 53.521 55.803 0.082 0.000 0.804 30 Q CB 2.729 31.522 28.738 0.092 0.000 1.286 30 Q HN 0.177 nan 8.270 nan 0.000 0.448 31 P HA 0.207 nan 4.420 nan 0.000 0.276 31 P C -1.091 176.284 177.300 0.126 0.000 1.235 31 P CA -0.084 63.088 63.100 0.120 0.000 0.772 31 P CB 0.485 32.232 31.700 0.079 0.000 0.871 32 M N -0.022 119.678 119.600 0.167 0.000 2.471 32 M HA 0.450 4.916 4.480 -0.023 0.000 0.284 32 M C -1.332 175.022 176.300 0.090 0.000 1.203 32 M CA -0.565 54.788 55.300 0.088 0.000 0.915 32 M CB 1.822 34.442 32.600 0.033 0.000 1.734 32 M HN -0.099 nan 8.290 nan 0.000 0.485 33 T N 2.717 117.252 114.554 -0.033 0.000 2.832 33 T HA 0.557 4.893 4.350 -0.023 0.000 0.296 33 T C -1.205 173.378 174.700 -0.194 0.000 0.968 33 T CA 0.274 62.362 62.100 -0.020 0.000 1.107 33 T CB -0.045 68.806 68.868 -0.028 0.000 0.916 33 T HN 0.405 nan 8.240 nan 0.000 0.517 34 F N 2.191 122.133 119.950 -0.012 0.000 2.495 34 F HA 0.605 5.118 4.527 -0.024 0.000 0.327 34 F C 0.382 176.155 175.800 -0.044 0.000 1.103 34 F CA -1.164 56.813 58.000 -0.038 0.000 0.949 34 F CB 1.733 40.686 39.000 -0.079 0.000 1.142 34 F HN 0.284 nan 8.300 nan 0.000 0.457 35 R N 3.605 124.160 120.500 0.093 0.000 2.387 35 R HA 0.479 4.805 4.340 -0.023 0.000 0.314 35 R C -1.585 174.738 176.300 0.038 0.000 0.958 35 R CA -0.550 55.572 56.100 0.036 0.000 0.846 35 R CB 0.635 30.923 30.300 -0.019 0.000 1.147 35 R HN 0.554 nan 8.270 nan 0.000 0.447 36 L N 5.909 127.146 121.223 0.022 0.000 2.534 36 L HA 0.132 4.458 4.340 -0.023 0.000 0.271 36 L C 0.332 177.183 176.870 -0.031 0.000 1.178 36 L CA 0.322 55.157 54.840 -0.009 0.000 0.907 36 L CB -0.145 41.921 42.059 0.011 0.000 1.164 36 L HN 0.697 nan 8.230 nan 0.000 0.482 37 L N 5.137 126.282 121.223 -0.130 0.000 2.461 37 L HA 0.028 4.354 4.340 -0.023 0.000 0.272 37 L C 1.212 178.079 176.870 -0.005 0.000 1.197 37 L CA -0.195 54.551 54.840 -0.156 0.000 0.836 37 L CB 0.341 42.077 42.059 -0.538 0.000 1.105 37 L HN 0.598 nan 8.230 nan 0.000 0.477 38 L N 1.696 122.951 121.223 0.052 0.000 4.429 38 L HA -0.227 4.099 4.340 -0.023 0.000 0.422 38 L C -0.439 176.488 176.870 0.096 0.000 1.149 38 L CA -0.067 54.830 54.840 0.094 0.000 0.972 38 L CB -1.617 40.532 42.059 0.149 0.000 2.059 38 L HN 0.362 nan 8.230 nan 0.000 0.870 39 V N -0.440 119.540 119.914 0.111 0.000 2.769 39 V HA 0.620 4.726 4.120 -0.023 0.000 0.312 39 V C -0.615 175.559 176.094 0.132 0.000 1.061 39 V CA -0.326 62.026 62.300 0.087 0.000 0.931 39 V CB 2.499 34.360 31.823 0.063 0.000 1.010 39 V HN 0.126 nan 8.190 nan 0.000 0.433 40 D N 1.971 122.412 120.400 0.068 0.000 2.542 40 D HA 0.494 5.120 4.640 -0.023 0.000 0.252 40 D C -0.251 176.054 176.300 0.010 0.000 1.222 40 D CA -0.116 53.928 54.000 0.073 0.000 0.895 40 D CB 1.756 42.546 40.800 -0.016 0.000 1.207 40 D HN 0.692 nan 8.370 nan 0.000 0.558 41 T N 1.028 115.597 114.554 0.025 0.000 2.928 41 T HA 0.719 5.055 4.350 -0.023 0.000 0.284 41 T C -2.530 172.170 174.700 0.001 0.000 1.008 41 T CA -2.112 59.984 62.100 -0.007 0.000 1.057 41 T CB 1.554 70.425 68.868 0.005 0.000 1.018 41 T HN 0.050 nan 8.240 nan 0.000 0.493 42 P HA 0.193 nan 4.420 nan 0.000 0.268 42 P C -0.106 177.205 177.300 0.019 0.000 1.204 42 P CA -0.184 62.919 63.100 0.005 0.000 0.768 42 P CB 0.369 32.081 31.700 0.019 0.000 0.842 43 E N 1.291 121.506 120.200 0.024 0.000 2.349 43 E HA 0.142 4.478 4.350 -0.023 0.000 0.265 43 E C 0.977 177.594 176.600 0.029 0.000 1.064 43 E CA 0.107 56.525 56.400 0.030 0.000 0.886 43 E CB 0.553 30.279 29.700 0.043 0.000 1.036 43 E HN 0.492 nan 8.360 nan 0.000 0.413 44 T N -1.351 113.220 114.554 0.029 0.000 3.056 44 T HA 0.126 4.462 4.350 -0.023 0.000 0.243 44 T C 0.678 175.398 174.700 0.032 0.000 0.995 44 T CA -0.061 62.053 62.100 0.023 0.000 1.091 44 T CB 0.232 69.112 68.868 0.019 0.000 0.990 44 T HN -0.005 nan 8.240 nan 0.000 0.464 45 K N 2.132 122.557 120.400 0.042 0.000 2.300 45 K HA 0.478 4.784 4.320 -0.023 0.000 0.264 45 K C -1.203 175.479 176.600 0.136 0.000 1.083 45 K CA -0.510 55.811 56.287 0.057 0.000 0.958 45 K CB -0.363 32.157 32.500 0.033 0.000 1.318 45 K HN 0.641 nan 8.250 nan 0.000 0.448 46 H N 2.570 121.631 119.070 -0.015 0.000 3.057 46 H HA 0.050 4.591 4.556 -0.024 0.000 0.295 46 H C -2.310 173.012 175.328 -0.011 0.000 1.131 46 H CA -1.185 54.854 56.048 -0.015 0.000 1.560 46 H CB 1.726 31.480 29.762 -0.014 0.000 2.108 46 H HN 0.274 nan 8.280 nan 0.000 0.487 47 P HA -0.136 nan 4.420 nan 0.000 0.216 47 P C 0.098 177.063 177.300 -0.559 0.000 1.150 47 P CA 1.176 63.965 63.100 -0.518 0.000 0.837 47 P CB 0.129 31.582 31.700 -0.411 0.000 0.786 48 K N 0.916 120.651 120.400 -1.108 0.000 2.273 48 K HA 0.138 4.444 4.320 -0.023 0.000 0.287 48 K C 0.172 176.819 176.600 0.077 0.000 1.089 48 K CA -0.413 55.719 56.287 -0.259 0.000 0.909 48 K CB 0.006 32.625 32.500 0.198 0.000 1.123 48 K HN -0.227 nan 8.250 nan 0.000 0.473 49 K N 2.394 122.798 120.400 0.008 0.000 3.379 49 K HA -0.160 4.146 4.320 -0.023 0.000 0.300 49 K C 0.763 177.376 176.600 0.021 0.000 1.302 49 K CA 0.709 57.016 56.287 0.033 0.000 0.877 49 K CB -2.017 30.527 32.500 0.074 0.000 1.343 49 K HN 1.175 nan 8.250 nan 0.000 0.488 50 G N 0.163 108.952 108.800 -0.019 0.000 2.685 50 G HA2 -0.400 3.546 3.960 -0.023 0.000 0.357 50 G HA3 -0.400 3.546 3.960 -0.023 0.000 0.357 50 G C 0.116 175.024 174.900 0.014 0.000 1.272 50 G CA 0.780 45.867 45.100 -0.022 0.000 0.972 50 G HN 0.355 nan 8.290 nan 0.000 0.550 51 V N 1.875 121.787 119.914 -0.003 0.000 2.311 51 V HA 0.421 4.527 4.120 -0.023 0.000 0.275 51 V C 0.286 176.370 176.094 -0.017 0.000 1.022 51 V CA -0.227 62.070 62.300 -0.005 0.000 0.830 51 V CB 1.041 32.856 31.823 -0.014 0.000 1.012 51 V HN 0.629 nan 8.190 nan 0.000 0.452 52 E N 2.924 123.118 120.200 -0.009 0.000 2.314 52 E HA 0.335 4.671 4.350 -0.023 0.000 0.262 52 E C -0.102 176.468 176.600 -0.050 0.000 1.093 52 E CA -0.845 55.541 56.400 -0.023 0.000 0.908 52 E CB 1.389 31.086 29.700 -0.005 0.000 1.091 52 E HN 0.478 nan 8.360 nan 0.000 0.425 53 K N 1.238 121.585 120.400 -0.088 0.000 2.451 53 K HA -0.100 4.206 4.320 -0.023 0.000 0.280 53 K C -0.751 175.765 176.600 -0.139 0.000 1.020 53 K CA 0.389 56.535 56.287 -0.236 0.000 1.008 53 K CB 0.115 32.427 32.500 -0.313 0.000 0.917 53 K HN 0.570 nan 8.250 nan 0.000 0.478 54 Y N 0.164 120.426 120.300 -0.062 0.000 4.766 54 Y HA -0.287 4.258 4.550 -0.009 0.000 0.289 54 Y C 1.391 177.258 175.900 -0.055 0.000 0.965 54 Y CA 1.134 59.191 58.100 -0.071 0.000 1.738 54 Y CB -2.125 36.265 38.460 -0.117 0.000 1.062 54 Y HN 0.907 nan 8.280 nan 0.000 0.440 55 G N 0.372 109.204 108.800 0.054 0.000 2.545 55 G HA2 -0.242 3.704 3.960 -0.023 0.000 0.217 55 G HA3 -0.242 3.704 3.960 -0.023 0.000 0.217 55 G C -0.439 174.484 174.900 0.038 0.000 1.218 55 G CA 1.844 46.965 45.100 0.035 0.000 0.787 55 G HN 0.402 nan 8.290 nan 0.000 0.571 56 P HA -0.072 nan 4.420 nan 0.000 0.216 56 P C 1.579 178.913 177.300 0.057 0.000 1.153 56 P CA 1.555 64.672 63.100 0.028 0.000 0.858 56 P CB 0.026 31.729 31.700 0.005 0.000 0.789 57 E N -0.379 119.867 120.200 0.078 0.000 2.031 57 E HA -0.147 4.189 4.350 -0.023 0.000 0.193 57 E C 2.173 178.847 176.600 0.124 0.000 0.994 57 E CA 1.686 58.157 56.400 0.118 0.000 0.800 57 E CB -1.458 28.349 29.700 0.179 0.000 0.752 57 E HN 0.129 nan 8.360 nan 0.000 0.447 58 A N 0.451 123.324 122.820 0.088 0.000 1.902 58 A HA -0.192 4.114 4.320 -0.023 0.000 0.217 58 A C 2.369 180.022 177.584 0.115 0.000 1.181 58 A CA 1.986 54.062 52.037 0.066 0.000 0.623 58 A CB -0.671 18.340 19.000 0.020 0.000 0.818 58 A HN 0.222 nan 8.150 nan 0.000 0.443 59 S N 0.008 115.761 115.700 0.088 0.000 2.368 59 S HA -0.013 4.443 4.470 -0.023 0.000 0.224 59 S C 2.308 176.963 174.600 0.091 0.000 1.029 59 S CA 1.151 59.397 58.200 0.077 0.000 0.988 59 S CB -0.492 62.738 63.200 0.050 0.000 0.838 59 S HN 0.801 nan 8.310 nan 0.000 0.462 60 A N 0.945 123.825 122.820 0.100 0.000 1.933 60 A HA -0.033 4.273 4.320 -0.023 0.000 0.218 60 A C 1.886 179.535 177.584 0.108 0.000 1.175 60 A CA 1.227 53.316 52.037 0.086 0.000 0.628 60 A CB -0.820 18.228 19.000 0.081 0.000 0.814 60 A HN 0.464 nan 8.150 nan 0.000 0.444 61 F N 1.391 121.347 119.950 0.010 0.000 2.075 61 F HA -0.168 4.346 4.527 -0.022 0.000 0.297 61 F C 2.556 178.356 175.800 -0.000 0.000 1.113 61 F CA 2.385 60.388 58.000 0.005 0.000 1.218 61 F CB -0.674 38.328 39.000 0.004 0.000 0.984 61 F HN 0.216 nan 8.300 nan 0.000 0.472 62 T N 0.476 115.178 114.554 0.246 0.000 2.684 62 T HA -0.260 4.076 4.350 -0.023 0.000 0.267 62 T C 1.966 176.675 174.700 0.014 0.000 1.036 62 T CA 1.775 63.950 62.100 0.124 0.000 1.148 62 T CB -0.388 68.550 68.868 0.118 0.000 0.863 62 T HN 0.238 nan 8.240 nan 0.000 0.436 63 K N 0.817 121.229 120.400 0.019 0.000 2.001 63 K HA -0.215 4.091 4.320 -0.023 0.000 0.214 63 K C 2.242 178.816 176.600 -0.043 0.000 1.050 63 K CA 1.468 57.753 56.287 -0.004 0.000 0.934 63 K CB -0.028 32.478 32.500 0.009 0.000 0.718 63 K HN -0.031 nan 8.250 nan 0.000 0.443 64 K N 0.653 121.008 120.400 -0.075 0.000 2.057 64 K HA -0.121 4.185 4.320 -0.023 0.000 0.207 64 K C 2.006 178.514 176.600 -0.153 0.000 1.049 64 K CA 1.705 57.922 56.287 -0.116 0.000 0.931 64 K CB -0.356 32.059 32.500 -0.141 0.000 0.714 64 K HN 0.300 nan 8.250 nan 0.000 0.440 65 M N 0.286 119.752 119.600 -0.222 0.000 2.065 65 M HA -0.182 4.284 4.480 -0.023 0.000 0.259 65 M C 1.844 178.080 176.300 -0.107 0.000 1.069 65 M CA 1.879 57.052 55.300 -0.212 0.000 1.110 65 M CB -0.031 32.408 32.600 -0.269 0.000 1.328 65 M HN 0.037 nan 8.290 nan 0.000 0.405 66 V N -2.606 117.265 119.914 -0.071 0.000 2.591 66 V HA -0.096 4.010 4.120 -0.023 0.000 0.249 66 V C 1.590 177.662 176.094 -0.036 0.000 1.053 66 V CA 1.724 63.998 62.300 -0.043 0.000 1.068 66 V CB -1.149 30.656 31.823 -0.030 0.000 0.689 66 V HN 0.522 nan 8.190 nan 0.000 0.462 67 E N 0.970 121.147 120.200 -0.037 0.000 2.208 67 E HA -0.123 4.213 4.350 -0.023 0.000 0.193 67 E C 1.758 178.340 176.600 -0.030 0.000 0.988 67 E CA 1.411 57.795 56.400 -0.027 0.000 0.828 67 E CB -0.218 29.468 29.700 -0.023 0.000 0.763 67 E HN 0.693 nan 8.360 nan 0.000 0.478 68 N N 0.132 118.805 118.700 -0.044 0.000 2.422 68 N HA 0.050 4.776 4.740 -0.023 0.000 0.181 68 N C -0.207 175.282 175.510 -0.034 0.000 1.080 68 N CA 0.102 53.127 53.050 -0.042 0.000 0.893 68 N CB 0.410 38.861 38.487 -0.060 0.000 0.973 68 N HN 0.032 nan 8.380 nan 0.000 0.456 69 A N 0.909 123.710 122.820 -0.033 0.000 2.371 69 A HA 0.157 4.463 4.320 -0.023 0.000 0.257 69 A C 1.077 178.652 177.584 -0.014 0.000 1.089 69 A CA -0.255 51.769 52.037 -0.022 0.000 0.794 69 A CB 0.425 19.413 19.000 -0.019 0.000 1.029 69 A HN 0.422 nan 8.150 nan 0.000 0.488 70 K N 0.653 121.047 120.400 -0.009 0.000 2.352 70 K HA 0.185 4.491 4.320 -0.023 0.000 0.194 70 K C -0.157 176.442 176.600 -0.002 0.000 1.038 70 K CA 0.626 56.910 56.287 -0.005 0.000 1.023 70 K CB 0.197 32.694 32.500 -0.005 0.000 0.840 70 K HN 0.476 nan 8.250 nan 0.000 0.519 71 K N 1.450 121.850 120.400 -0.000 0.000 2.578 71 K HA 0.349 4.655 4.320 -0.023 0.000 0.250 71 K C -1.352 175.252 176.600 0.007 0.000 0.955 71 K CA -0.657 55.632 56.287 0.004 0.000 0.825 71 K CB 1.949 34.451 32.500 0.004 0.000 1.151 71 K HN -0.058 nan 8.250 nan 0.000 0.432 72 I N 2.878 123.449 120.570 0.002 0.000 2.412 72 I HA 0.336 4.492 4.170 -0.023 0.000 0.296 72 I C -0.031 176.083 176.117 -0.005 0.000 0.987 72 I CA -0.599 60.698 61.300 -0.005 0.000 1.180 72 I CB 1.588 39.568 38.000 -0.032 0.000 1.340 72 I HN 0.643 nan 8.210 nan 0.000 0.455 73 E N 4.101 124.311 120.200 0.017 0.000 2.317 73 E HA 0.600 4.936 4.350 -0.023 0.000 0.270 73 E C -1.332 175.255 176.600 -0.022 0.000 0.885 73 E CA -0.770 55.634 56.400 0.006 0.000 0.760 73 E CB 3.242 32.948 29.700 0.010 0.000 1.227 73 E HN 0.202 nan 8.360 nan 0.000 0.434 74 V N 1.824 121.649 119.914 -0.149 0.000 2.459 74 V HA 0.290 4.396 4.120 -0.023 0.000 0.295 74 V C -0.586 175.330 176.094 -0.296 0.000 1.029 74 V CA -0.403 61.664 62.300 -0.388 0.000 0.874 74 V CB 1.654 33.037 31.823 -0.734 0.000 0.985 74 V HN 0.677 nan 8.190 nan 0.000 0.438 75 E N 4.452 124.525 120.200 -0.212 0.000 2.279 75 E HA 0.432 4.768 4.350 -0.023 0.000 0.252 75 E C -1.357 175.207 176.600 -0.060 0.000 0.894 75 E CA -0.536 55.851 56.400 -0.022 0.000 0.785 75 E CB 0.903 30.830 29.700 0.378 0.000 1.237 75 E HN 0.467 nan 8.360 nan 0.000 0.418 76 F N 1.930 121.933 119.950 0.089 0.000 2.406 76 F HA 0.179 4.692 4.527 -0.023 0.000 0.327 76 F C 1.330 177.220 175.800 0.149 0.000 1.153 76 F CA -0.032 58.016 58.000 0.079 0.000 1.218 76 F CB 0.461 39.497 39.000 0.059 0.000 1.215 76 F HN 0.462 nan 8.300 nan 0.000 0.570 77 D N 0.356 120.938 120.400 0.304 0.000 2.507 77 D HA 0.206 4.832 4.640 -0.023 0.000 0.280 77 D C 0.797 177.216 176.300 0.199 0.000 1.219 77 D CA -0.235 53.914 54.000 0.249 0.000 1.085 77 D CB 0.920 41.833 40.800 0.189 0.000 1.134 77 D HN 0.401 nan 8.370 nan 0.000 0.583 78 K N -0.650 119.836 120.400 0.143 0.000 2.305 78 K HA 0.177 4.483 4.320 -0.023 0.000 0.199 78 K C 1.135 177.784 176.600 0.081 0.000 1.047 78 K CA 0.297 56.647 56.287 0.106 0.000 0.976 78 K CB 0.212 32.761 32.500 0.081 0.000 0.765 78 K HN 0.306 nan 8.250 nan 0.000 0.474 79 G N 1.145 109.993 108.800 0.080 0.000 2.773 79 G HA2 0.019 3.965 3.960 -0.023 0.000 0.186 79 G HA3 0.019 3.965 3.960 -0.023 0.000 0.186 79 G C -0.845 174.077 174.900 0.036 0.000 1.411 79 G CA -0.532 44.600 45.100 0.054 0.000 1.054 79 G HN 0.261 nan 8.290 nan 0.000 0.579 80 Q N -0.580 119.230 119.800 0.018 0.000 2.349 80 Q HA 0.195 4.521 4.340 -0.023 0.000 0.287 80 Q C 0.361 176.363 176.000 0.004 0.000 1.044 80 Q CA 0.336 56.133 55.803 -0.010 0.000 0.918 80 Q CB 0.810 29.533 28.738 -0.025 0.000 1.242 80 Q HN 0.496 nan 8.270 nan 0.000 0.405 81 R N 0.956 121.427 120.500 -0.047 0.000 2.362 81 R HA 0.116 4.442 4.340 -0.023 0.000 0.227 81 R C -0.053 176.239 176.300 -0.014 0.000 0.905 81 R CA 0.771 56.844 56.100 -0.046 0.000 1.067 81 R CB 0.824 30.898 30.300 -0.378 0.000 1.078 81 R HN 0.887 nan 8.270 nan 0.000 0.516 82 T N -1.499 113.028 114.554 -0.046 0.000 2.903 82 T HA 0.303 4.639 4.350 -0.023 0.000 0.299 82 T C -0.869 173.798 174.700 -0.055 0.000 1.093 82 T CA -1.168 60.896 62.100 -0.060 0.000 1.002 82 T CB 2.396 71.213 68.868 -0.085 0.000 1.127 82 T HN -0.008 nan 8.240 nan 0.000 0.488 83 D N 0.457 120.826 120.400 -0.051 0.000 2.529 83 D HA 0.261 4.887 4.640 -0.023 0.000 0.273 83 D C 1.356 177.591 176.300 -0.109 0.000 1.197 83 D CA -1.017 52.946 54.000 -0.062 0.000 1.070 83 D CB 0.854 41.646 40.800 -0.013 0.000 1.134 83 D HN 0.778 nan 8.370 nan 0.000 0.590 84 K N -0.881 119.397 120.400 -0.204 0.000 2.360 84 K HA -0.188 4.118 4.320 -0.023 0.000 0.201 84 K C 0.800 177.154 176.600 -0.410 0.000 1.046 84 K CA 1.128 57.208 56.287 -0.345 0.000 0.945 84 K CB -0.527 31.675 32.500 -0.496 0.000 0.750 84 K HN 0.393 nan 8.250 nan 0.000 0.464 85 Y N 0.547 120.800 120.300 -0.078 0.000 2.466 85 Y HA 0.238 4.775 4.550 -0.022 0.000 0.272 85 Y C 1.498 177.354 175.900 -0.073 0.000 1.169 85 Y CA 0.275 58.333 58.100 -0.071 0.000 1.285 85 Y CB 0.689 39.104 38.460 -0.075 0.000 1.078 85 Y HN 0.375 nan 8.280 nan 0.000 0.523 86 G N 0.704 109.511 108.800 0.013 0.000 2.141 86 G HA2 -0.286 3.660 3.960 -0.023 0.000 0.242 86 G HA3 -0.286 3.660 3.960 -0.023 0.000 0.242 86 G C 0.241 175.105 174.900 -0.061 0.000 0.982 86 G CA -0.384 44.700 45.100 -0.028 0.000 0.662 86 G HN 0.325 nan 8.290 nan 0.000 0.527 87 R N 0.415 120.885 120.500 -0.050 0.000 2.357 87 R HA 0.510 4.836 4.340 -0.023 0.000 0.296 87 R C 1.073 177.244 176.300 -0.215 0.000 1.052 87 R CA 0.023 56.042 56.100 -0.136 0.000 0.988 87 R CB 0.901 31.158 30.300 -0.072 0.000 1.025 87 R HN 0.279 nan 8.270 nan 0.000 0.469 88 G N 2.594 111.097 108.800 -0.496 0.000 2.441 88 G HA2 0.243 4.189 3.960 -0.023 0.000 0.243 88 G HA3 0.243 4.189 3.960 -0.023 0.000 0.243 88 G C -0.286 174.545 174.900 -0.115 0.000 1.281 88 G CA -0.559 44.249 45.100 -0.488 0.000 0.854 88 G HN 0.370 nan 8.290 nan 0.000 0.560 89 L N 1.905 123.196 121.223 0.114 0.000 2.294 89 L HA 0.660 4.986 4.340 -0.023 0.000 0.283 89 L C 0.422 177.353 176.870 0.102 0.000 1.015 89 L CA -0.396 54.500 54.840 0.094 0.000 0.831 89 L CB 1.141 43.235 42.059 0.057 0.000 1.217 89 L HN 0.708 nan 8.230 nan 0.000 0.420 90 A N 2.489 125.285 122.820 -0.041 0.000 2.588 90 A HA 0.746 5.052 4.320 -0.023 0.000 0.290 90 A C -1.917 175.456 177.584 -0.351 0.000 1.136 90 A CA -0.517 51.363 52.037 -0.263 0.000 0.681 90 A CB 1.056 19.795 19.000 -0.435 0.000 1.282 90 A HN 0.404 nan 8.150 nan 0.000 0.421 91 Y N 0.139 120.396 120.300 -0.073 0.000 2.350 91 Y HA 0.581 5.117 4.550 -0.024 0.000 0.340 91 Y C 0.177 175.931 175.900 -0.244 0.000 1.006 91 Y CA -0.117 57.919 58.100 -0.106 0.000 1.166 91 Y CB 0.933 39.426 38.460 0.056 0.000 1.168 91 Y HN 0.399 nan 8.280 nan 0.000 0.502 92 I N 4.214 124.665 120.570 -0.198 0.000 2.377 92 I HA 0.286 4.442 4.170 -0.023 0.000 0.293 92 I C -1.085 174.828 176.117 -0.340 0.000 0.987 92 I CA -0.862 60.306 61.300 -0.221 0.000 1.185 92 I CB 1.099 38.984 38.000 -0.191 0.000 1.341 92 I HN 0.472 nan 8.210 nan 0.000 0.455 93 Y N 4.508 124.774 120.300 -0.057 0.000 2.335 93 Y HA 0.638 5.175 4.550 -0.022 0.000 0.338 93 Y C 0.260 176.133 175.900 -0.045 0.000 0.977 93 Y CA -0.792 57.286 58.100 -0.036 0.000 1.114 93 Y CB 1.914 40.350 38.460 -0.039 0.000 1.182 93 Y HN 0.545 nan 8.280 nan 0.000 0.463 94 A N 2.693 125.561 122.820 0.080 0.000 2.267 94 A HA 0.508 4.814 4.320 -0.023 0.000 0.315 94 A C -0.404 177.208 177.584 0.047 0.000 1.297 94 A CA -0.706 51.351 52.037 0.033 0.000 0.865 94 A CB 0.039 19.032 19.000 -0.011 0.000 1.165 94 A HN 0.893 nan 8.150 nan 0.000 0.513 95 D N 2.043 122.466 120.400 0.039 0.000 2.701 95 D HA -0.210 4.416 4.640 -0.023 0.000 0.235 95 D C 1.240 177.567 176.300 0.045 0.000 1.155 95 D CA 2.607 56.623 54.000 0.027 0.000 0.649 95 D CB -1.244 39.562 40.800 0.009 0.000 1.050 95 D HN 1.857 nan 8.370 nan 0.000 0.425 96 G N -0.763 108.083 108.800 0.078 0.000 2.184 96 G HA2 -0.388 3.558 3.960 -0.023 0.000 0.264 96 G HA3 -0.388 3.558 3.960 -0.023 0.000 0.264 96 G C 0.397 175.416 174.900 0.198 0.000 0.975 96 G CA 0.723 45.878 45.100 0.092 0.000 0.642 96 G HN 0.493 nan 8.290 nan 0.000 0.536 97 K N 0.428 120.930 120.400 0.171 0.000 2.227 97 K HA 0.495 4.801 4.320 -0.023 0.000 0.280 97 K C 0.517 177.171 176.600 0.090 0.000 1.041 97 K CA -0.666 55.702 56.287 0.136 0.000 0.905 97 K CB 0.879 33.420 32.500 0.068 0.000 1.068 97 K HN 0.234 nan 8.250 nan 0.000 0.470 98 M N 4.842 124.434 119.600 -0.012 0.000 2.251 98 M HA -0.023 4.443 4.480 -0.023 0.000 0.346 98 M C 0.768 176.975 176.300 -0.155 0.000 1.499 98 M CA -0.076 54.995 55.300 -0.382 0.000 1.128 98 M CB 0.851 33.193 32.600 -0.431 0.000 1.809 98 M HN 0.490 nan 8.290 nan 0.000 0.464 99 V N 4.874 124.699 119.914 -0.148 0.000 2.407 99 V HA -0.315 3.791 4.120 -0.023 0.000 0.248 99 V C 1.649 177.752 176.094 0.015 0.000 1.055 99 V CA 2.217 64.511 62.300 -0.011 0.000 1.049 99 V CB -1.120 30.695 31.823 -0.013 0.000 0.662 99 V HN 0.828 nan 8.190 nan 0.000 0.455 100 N N 0.437 119.120 118.700 -0.027 0.000 2.104 100 N HA -0.196 4.530 4.740 -0.023 0.000 0.190 100 N C 1.877 177.394 175.510 0.011 0.000 1.024 100 N CA 1.481 54.547 53.050 0.026 0.000 0.853 100 N CB -0.415 38.132 38.487 0.100 0.000 1.008 100 N HN 0.500 nan 8.380 nan 0.000 0.424 101 E N 0.959 121.150 120.200 -0.014 0.000 2.072 101 E HA -0.000 4.336 4.350 -0.023 0.000 0.190 101 E C 1.800 178.379 176.600 -0.035 0.000 0.982 101 E CA 0.852 57.218 56.400 -0.057 0.000 0.803 101 E CB -0.181 29.473 29.700 -0.076 0.000 0.755 101 E HN 0.279 nan 8.360 nan 0.000 0.453 102 A N 1.664 124.503 122.820 0.032 0.000 1.892 102 A HA -0.199 4.107 4.320 -0.023 0.000 0.218 102 A C 2.500 180.058 177.584 -0.042 0.000 1.188 102 A CA 1.707 53.811 52.037 0.112 0.000 0.631 102 A CB -0.920 18.258 19.000 0.297 0.000 0.822 102 A HN 0.318 nan 8.150 nan 0.000 0.447 103 L N -0.765 120.409 121.223 -0.080 0.000 2.012 103 L HA -0.187 4.139 4.340 -0.023 0.000 0.210 103 L C 2.584 179.320 176.870 -0.223 0.000 1.073 103 L CA 1.338 56.005 54.840 -0.288 0.000 0.748 103 L CB -0.657 41.331 42.059 -0.119 0.000 0.891 103 L HN 0.266 nan 8.230 nan 0.000 0.431 104 V N -0.206 119.644 119.914 -0.106 0.000 2.261 104 V HA -0.300 3.806 4.120 -0.023 0.000 0.246 104 V C 2.688 178.751 176.094 -0.051 0.000 1.047 104 V CA 1.945 64.214 62.300 -0.051 0.000 1.015 104 V CB -0.606 31.196 31.823 -0.035 0.000 0.642 104 V HN 0.418 nan 8.190 nan 0.000 0.446 105 R N 0.402 120.853 120.500 -0.081 0.000 2.117 105 R HA -0.166 4.160 4.340 -0.023 0.000 0.243 105 R C 2.061 178.317 176.300 -0.073 0.000 1.143 105 R CA 1.571 57.630 56.100 -0.068 0.000 0.968 105 R CB -0.527 29.743 30.300 -0.050 0.000 0.863 105 R HN 0.434 nan 8.270 nan 0.000 0.444 106 Q N -0.636 119.069 119.800 -0.157 0.000 2.444 106 Q HA 0.185 4.511 4.340 -0.023 0.000 0.206 106 Q C 0.579 176.463 176.000 -0.193 0.000 0.948 106 Q CA 0.875 56.550 55.803 -0.214 0.000 0.946 106 Q CB 0.294 28.738 28.738 -0.489 0.000 1.027 106 Q HN 0.591 nan 8.270 nan 0.000 0.513 107 G N 1.118 109.853 108.800 -0.108 0.000 2.221 107 G HA2 -0.240 3.706 3.960 -0.023 0.000 0.265 107 G HA3 -0.240 3.706 3.960 -0.023 0.000 0.265 107 G C 0.295 174.978 174.900 -0.362 0.000 1.041 107 G CA 0.278 45.312 45.100 -0.111 0.000 0.807 107 G HN 0.325 nan 8.290 nan 0.000 0.502 108 L N -0.366 120.667 121.223 -0.317 0.000 2.766 108 L HA 0.777 5.103 4.340 -0.023 0.000 0.242 108 L C 1.224 177.964 176.870 -0.217 0.000 1.136 108 L CA 0.894 55.546 54.840 -0.313 0.000 0.933 108 L CB 0.217 42.049 42.059 -0.378 0.000 1.241 108 L HN 1.012 nan 8.230 nan 0.000 0.522 109 A N -0.860 121.852 122.820 -0.180 0.000 2.604 109 A HA 0.693 4.999 4.320 -0.023 0.000 0.295 109 A C -0.911 176.645 177.584 -0.047 0.000 1.067 109 A CA -0.722 51.252 52.037 -0.104 0.000 0.683 109 A CB 1.216 20.183 19.000 -0.055 0.000 1.281 109 A HN 0.021 nan 8.150 nan 0.000 0.407 110 K N 0.439 120.822 120.400 -0.029 0.000 2.156 110 K HA 0.601 4.907 4.320 -0.023 0.000 0.254 110 K C -0.700 175.924 176.600 0.040 0.000 0.950 110 K CA -0.694 55.632 56.287 0.065 0.000 0.849 110 K CB 2.144 34.659 32.500 0.026 0.000 1.100 110 K HN 0.359 nan 8.250 nan 0.000 0.434 111 V N 2.677 122.628 119.914 0.061 0.000 2.446 111 V HA 0.375 4.481 4.120 -0.023 0.000 0.276 111 V C -0.040 176.038 176.094 -0.026 0.000 1.030 111 V CA 0.282 62.596 62.300 0.025 0.000 1.033 111 V CB 0.179 32.015 31.823 0.023 0.000 0.993 111 V HN 0.922 nan 8.190 nan 0.000 0.477 112 A N 4.188 126.975 122.820 -0.056 0.000 2.567 112 A HA 0.776 5.082 4.320 -0.023 0.000 0.289 112 A C -0.756 176.741 177.584 -0.145 0.000 1.177 112 A CA -0.730 51.188 52.037 -0.197 0.000 0.694 112 A CB 0.625 19.392 19.000 -0.388 0.000 1.292 112 A HN 0.810 nan 8.150 nan 0.000 0.425 113 Y N -1.793 118.359 120.300 -0.246 0.000 3.078 113 Y HA -0.157 4.379 4.550 -0.023 0.000 0.202 113 Y C 0.253 175.725 175.900 -0.713 0.000 1.322 113 Y CA 0.398 58.156 58.100 -0.569 0.000 1.118 113 Y CB -2.260 36.016 38.460 -0.306 0.000 1.343 113 Y HN 0.446 nan 8.280 nan 0.000 0.499 114 V N 1.352 121.034 119.914 -0.387 0.000 2.370 114 V HA 0.117 4.223 4.120 -0.023 0.000 0.257 114 V C -0.004 175.971 176.094 -0.198 0.000 1.064 114 V CA -0.367 61.814 62.300 -0.198 0.000 0.975 114 V CB -0.410 31.372 31.823 -0.067 0.000 1.067 114 V HN 0.192 nan 8.190 nan 0.000 0.485 115 Y N 3.623 123.978 120.300 0.090 0.000 2.356 115 Y HA 0.442 4.979 4.550 -0.023 0.000 0.334 115 Y C 0.750 176.684 175.900 0.055 0.000 0.958 115 Y CA -1.330 56.810 58.100 0.067 0.000 1.196 115 Y CB 0.962 39.458 38.460 0.061 0.000 1.137 115 Y HN 0.472 nan 8.280 nan 0.000 0.485 116 K N 4.675 125.186 120.400 0.184 0.000 2.414 116 K HA 0.097 4.403 4.320 -0.023 0.000 0.272 116 K C -1.708 174.957 176.600 0.109 0.000 0.993 116 K CA -1.187 55.172 56.287 0.121 0.000 0.964 116 K CB 0.544 33.098 32.500 0.090 0.000 0.925 116 K HN 0.428 nan 8.250 nan 0.000 0.487 117 P HA 0.076 nan 4.420 nan 0.000 0.254 117 P C -0.661 176.695 177.300 0.094 0.000 1.494 117 P CA -0.003 63.145 63.100 0.080 0.000 0.961 117 P CB 0.160 31.898 31.700 0.063 0.000 1.493 118 N N 2.696 121.463 118.700 0.112 0.000 3.259 118 N HA 0.023 4.749 4.740 -0.023 0.000 0.308 118 N C 0.443 176.033 175.510 0.133 0.000 1.334 118 N CA 0.116 53.235 53.050 0.116 0.000 1.202 118 N CB -0.553 37.999 38.487 0.108 0.000 1.485 118 N HN 0.325 nan 8.380 nan 0.000 0.549 119 N N -1.933 116.849 118.700 0.136 0.000 2.301 119 N HA 0.029 4.755 4.740 -0.023 0.000 0.247 119 N C 0.452 176.035 175.510 0.122 0.000 1.347 119 N CA -0.220 52.916 53.050 0.145 0.000 0.844 119 N CB -0.274 38.274 38.487 0.102 0.000 1.332 119 N HN -0.197 nan 8.380 nan 0.000 0.494 120 T N 0.072 114.677 114.554 0.085 0.000 2.699 120 T HA -0.130 4.206 4.350 -0.023 0.000 0.268 120 T C 0.716 175.364 174.700 -0.087 0.000 1.036 120 T CA 1.441 63.500 62.100 -0.067 0.000 1.147 120 T CB -0.263 68.476 68.868 -0.214 0.000 0.862 120 T HN 0.409 nan 8.240 nan 0.000 0.446 121 H N 0.333 119.445 119.070 0.068 0.000 2.529 121 H HA 0.292 4.834 4.556 -0.023 0.000 0.277 121 H C 1.959 177.347 175.328 0.100 0.000 1.004 121 H CA -0.117 55.922 56.048 -0.015 0.000 1.167 121 H CB -0.102 29.471 29.762 -0.315 0.000 1.445 121 H HN 0.548 nan 8.280 nan 0.000 0.554 122 E N 0.987 121.311 120.200 0.206 0.000 2.070 122 E HA -0.261 4.075 4.350 -0.023 0.000 0.197 122 E C 1.461 178.123 176.600 0.103 0.000 1.004 122 E CA 1.248 57.733 56.400 0.143 0.000 0.805 122 E CB 0.455 30.216 29.700 0.102 0.000 0.744 122 E HN 0.189 nan 8.360 nan 0.000 0.451 123 Q N -0.219 119.643 119.800 0.104 0.000 2.061 123 Q HA -0.195 4.131 4.340 -0.023 0.000 0.204 123 Q C 1.974 178.029 176.000 0.091 0.000 0.984 123 Q CA 2.029 57.879 55.803 0.079 0.000 0.846 123 Q CB -0.796 27.987 28.738 0.074 0.000 0.902 123 Q HN 0.464 nan 8.270 nan 0.000 0.421 124 H N -0.456 118.632 119.070 0.029 0.000 2.289 124 H HA -0.142 4.401 4.556 -0.022 0.000 0.296 124 H C 1.565 176.892 175.328 -0.002 0.000 1.091 124 H CA 1.898 57.947 56.048 0.002 0.000 1.274 124 H CB -0.342 29.404 29.762 -0.026 0.000 1.364 124 H HN 0.184 nan 8.280 nan 0.000 0.490 125 L N 0.294 121.457 121.223 -0.099 0.000 2.093 125 L HA -0.047 4.279 4.340 -0.023 0.000 0.208 125 L C 2.732 179.542 176.870 -0.099 0.000 1.085 125 L CA 1.442 56.195 54.840 -0.146 0.000 0.755 125 L CB -0.523 41.535 42.059 -0.000 0.000 0.904 125 L HN 0.217 nan 8.230 nan 0.000 0.435 126 R N -0.693 119.780 120.500 -0.045 0.000 2.081 126 R HA -0.196 4.130 4.340 -0.023 0.000 0.235 126 R C 2.265 178.517 176.300 -0.080 0.000 1.131 126 R CA 1.218 57.288 56.100 -0.049 0.000 0.960 126 R CB -0.211 30.075 30.300 -0.023 0.000 0.856 126 R HN 0.149 nan 8.270 nan 0.000 0.436 127 K N 0.253 120.607 120.400 -0.077 0.000 2.032 127 K HA -0.081 4.225 4.320 -0.023 0.000 0.209 127 K C 2.090 178.624 176.600 -0.111 0.000 1.048 127 K CA 1.850 58.090 56.287 -0.079 0.000 0.927 127 K CB -0.083 32.391 32.500 -0.043 0.000 0.712 127 K HN -0.024 nan 8.250 nan 0.000 0.441 128 S N 0.152 115.758 115.700 -0.156 0.000 2.402 128 S HA -0.136 4.320 4.470 -0.023 0.000 0.229 128 S C 1.799 176.330 174.600 -0.116 0.000 1.021 128 S CA 1.171 59.283 58.200 -0.147 0.000 0.974 128 S CB -0.174 62.905 63.200 -0.201 0.000 0.800 128 S HN 0.399 nan 8.310 nan 0.000 0.484 129 E N 1.375 121.508 120.200 -0.111 0.000 2.047 129 E HA -0.121 4.215 4.350 -0.023 0.000 0.191 129 E C 2.166 178.615 176.600 -0.251 0.000 0.987 129 E CA 0.946 57.282 56.400 -0.106 0.000 0.799 129 E CB -0.246 29.413 29.700 -0.068 0.000 0.752 129 E HN 0.463 nan 8.360 nan 0.000 0.449 130 A N 0.794 123.479 122.820 -0.224 0.000 1.908 130 A HA -0.280 4.026 4.320 -0.023 0.000 0.218 130 A C 2.141 179.588 177.584 -0.228 0.000 1.181 130 A CA 1.900 53.785 52.037 -0.253 0.000 0.627 130 A CB -0.701 18.198 19.000 -0.169 0.000 0.818 130 A HN 0.306 nan 8.150 nan 0.000 0.445 131 Q N -0.151 119.553 119.800 -0.160 0.000 2.050 131 Q HA -0.060 4.266 4.340 -0.023 0.000 0.202 131 Q C 2.089 178.017 176.000 -0.120 0.000 0.980 131 Q CA 2.365 58.097 55.803 -0.118 0.000 0.840 131 Q CB -0.686 28.004 28.738 -0.080 0.000 0.898 131 Q HN 0.561 nan 8.270 nan 0.000 0.424 132 A N 0.260 123.009 122.820 -0.118 0.000 1.972 132 A HA -0.184 4.122 4.320 -0.023 0.000 0.219 132 A C 2.063 179.576 177.584 -0.119 0.000 1.169 132 A CA 1.648 53.659 52.037 -0.044 0.000 0.635 132 A CB -0.524 18.527 19.000 0.085 0.000 0.810 132 A HN 0.373 nan 8.150 nan 0.000 0.446 133 K N -0.440 119.687 120.400 -0.454 0.000 2.025 133 K HA -0.147 4.159 4.320 -0.023 0.000 0.207 133 K C 1.923 178.360 176.600 -0.271 0.000 1.049 133 K CA 1.552 57.435 56.287 -0.673 0.000 0.933 133 K CB -0.092 31.801 32.500 -1.011 0.000 0.714 133 K HN 0.244 nan 8.250 nan 0.000 0.438 134 K N 1.042 121.314 120.400 -0.213 0.000 2.147 134 K HA -0.115 4.191 4.320 -0.023 0.000 0.205 134 K C 1.371 177.929 176.600 -0.070 0.000 1.049 134 K CA 1.435 57.648 56.287 -0.122 0.000 0.936 134 K CB 0.082 32.520 32.500 -0.104 0.000 0.722 134 K HN 0.267 nan 8.250 nan 0.000 0.446 135 E N 0.669 120.835 120.200 -0.056 0.000 2.489 135 E HA 0.030 4.366 4.350 -0.023 0.000 0.193 135 E C -0.530 176.077 176.600 0.012 0.000 1.057 135 E CA -0.091 56.298 56.400 -0.018 0.000 0.866 135 E CB 0.297 29.989 29.700 -0.013 0.000 0.916 135 E HN 0.024 nan 8.360 nan 0.000 0.500 136 K N 0.593 121.012 120.400 0.031 0.000 3.148 136 K HA -0.205 4.101 4.320 -0.023 0.000 0.267 136 K C -0.574 176.080 176.600 0.091 0.000 0.996 136 K CA 0.644 56.984 56.287 0.088 0.000 0.737 136 K CB -2.066 30.467 32.500 0.056 0.000 1.308 136 K HN 0.301 nan 8.250 nan 0.000 0.470 137 L N 1.014 122.305 121.223 0.113 0.000 2.326 137 L HA 0.144 4.470 4.340 -0.023 0.000 0.278 137 L C 1.710 178.519 176.870 -0.102 0.000 1.092 137 L CA -0.257 54.599 54.840 0.026 0.000 0.810 137 L CB 0.605 42.677 42.059 0.020 0.000 1.153 137 L HN 0.318 nan 8.230 nan 0.000 0.439 138 N N 2.038 120.591 118.700 -0.245 0.000 1.366 138 N HA -0.388 4.338 4.740 -0.023 0.000 0.141 138 N C 1.297 176.229 175.510 -0.964 0.000 0.460 138 N CA 2.539 55.161 53.050 -0.713 0.000 1.090 138 N CB -0.688 37.330 38.487 -0.782 0.000 1.396 138 N HN 0.605 nan 8.380 nan 0.000 0.443 139 I N 0.005 119.863 120.570 -1.187 0.000 2.300 139 I HA -0.238 3.918 4.170 -0.023 0.000 0.252 139 I C 1.524 177.207 176.117 -0.723 0.000 1.119 139 I CA 1.687 62.415 61.300 -0.953 0.000 1.384 139 I CB -0.315 37.037 38.000 -1.080 0.000 1.062 139 I HN 0.413 nan 8.210 nan 0.000 0.426 140 W N 0.705 121.886 121.300 -0.197 0.000 3.388 140 W HA 0.151 4.800 4.660 -0.018 0.000 0.324 140 W C 1.494 177.972 176.519 -0.069 0.000 1.250 140 W CA -0.443 56.839 57.345 -0.106 0.000 1.809 140 W CB -0.306 29.092 29.460 -0.103 0.000 1.083 140 W HN 0.013 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.735 115.700 0.058 0.000 2.498 141 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 141 S CA 0.000 58.246 58.200 0.078 0.000 1.107 141 S CB 0.000 63.238 63.200 0.063 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517