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 3ehr_1_B DATA FIRST_RESID 12 DATA SEQUENCE GQVKVFRALY TFEPRTPDEL YIEEGDIIYI TDXSDTNWWK GTSKGRTGLI DATA SEQUENCE PSNYVAEQAE SIDNPLHEAA KRGNLSWLRE CLDNRVGVNG LDKAGSTALY DATA SEQUENCE WACHGGHKDI VEXLFTQPNI ELNQQNKLGD TALHAAAWKG YADIVQLLLA DATA SEQUENCE KGARTDLRNI EKKLAFDXAT NAACASLLK 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 12 G C 0.000 174.900 174.900 -0.001 0.000 0.946 12 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 13 Q N 1.624 121.421 119.800 -0.005 0.000 2.294 13 Q HA 0.509 4.855 4.340 0.009 0.000 0.257 13 Q C 0.550 176.554 176.000 0.006 0.000 0.955 13 Q CA -0.523 55.281 55.803 0.001 0.000 0.936 13 Q CB 1.819 30.554 28.738 -0.005 0.000 1.188 13 Q HN 0.622 nan 8.270 nan 0.000 0.420 14 V N 3.419 123.351 119.914 0.031 0.000 2.694 14 V HA 0.315 4.440 4.120 0.009 0.000 0.306 14 V C -0.362 175.754 176.094 0.037 0.000 1.054 14 V CA 1.013 63.353 62.300 0.066 0.000 1.161 14 V CB 0.156 32.055 31.823 0.126 0.000 0.916 14 V HN 0.799 nan 8.190 nan 0.000 0.490 15 K N 5.834 126.252 120.400 0.030 0.000 2.221 15 K HA 0.754 5.079 4.320 0.009 0.000 0.258 15 K C -1.060 175.449 176.600 -0.152 0.000 0.944 15 K CA -0.357 55.871 56.287 -0.098 0.000 0.823 15 K CB 1.833 34.284 32.500 -0.082 0.000 1.113 15 K HN 0.830 nan 8.250 nan 0.000 0.431 16 V N 2.661 122.333 119.914 -0.404 0.000 2.555 16 V HA 0.787 4.912 4.120 0.009 0.000 0.302 16 V C -1.012 174.708 176.094 -0.624 0.000 1.038 16 V CA -0.840 61.246 62.300 -0.355 0.000 0.887 16 V CB 0.850 32.576 31.823 -0.162 0.000 0.991 16 V HN 0.809 nan 8.190 nan 0.000 0.434 17 F N 2.290 122.159 119.950 -0.136 0.000 2.588 17 F HA 0.681 5.213 4.527 0.008 0.000 0.314 17 F C 0.058 175.774 175.800 -0.140 0.000 1.069 17 F CA -0.793 57.148 58.000 -0.098 0.000 0.931 17 F CB 2.092 41.054 39.000 -0.064 0.000 1.260 17 F HN 0.316 nan 8.300 nan 0.000 0.465 18 R N 1.547 122.081 120.500 0.057 0.000 2.387 18 R HA 0.796 5.141 4.340 0.009 0.000 0.314 18 R C -0.853 175.418 176.300 -0.048 0.000 0.958 18 R CA -0.752 55.313 56.100 -0.058 0.000 0.846 18 R CB 1.434 31.663 30.300 -0.120 0.000 1.147 18 R HN 0.847 nan 8.270 nan 0.000 0.447 19 A N 5.019 127.810 122.820 -0.048 0.000 2.492 19 A HA 0.146 4.471 4.320 0.009 0.000 0.254 19 A C 0.826 178.332 177.584 -0.130 0.000 1.091 19 A CA -0.153 51.863 52.037 -0.034 0.000 0.768 19 A CB 0.205 19.262 19.000 0.094 0.000 1.028 19 A HN 0.926 nan 8.150 nan 0.000 0.498 20 L N 1.401 122.482 121.223 -0.236 0.000 2.354 20 L HA 0.154 4.499 4.340 0.009 0.000 0.212 20 L C -0.309 176.133 176.870 -0.713 0.000 1.091 20 L CA 0.637 55.178 54.840 -0.499 0.000 0.828 20 L CB -0.236 41.436 42.059 -0.646 0.000 0.973 20 L HN 0.761 nan 8.230 nan 0.000 0.461 21 Y N -1.702 118.622 120.300 0.039 0.000 2.553 21 Y HA 0.304 4.859 4.550 0.009 0.000 0.347 21 Y C 0.339 176.352 175.900 0.189 0.000 1.019 21 Y CA -1.186 56.970 58.100 0.092 0.000 1.032 21 Y CB 1.254 39.769 38.460 0.092 0.000 1.284 21 Y HN -0.339 nan 8.280 nan 0.000 0.466 22 T N 2.862 117.582 114.554 0.277 0.000 2.928 22 T HA 0.063 4.418 4.350 0.009 0.000 0.305 22 T C -1.012 173.810 174.700 0.204 0.000 1.035 22 T CA 0.358 62.553 62.100 0.158 0.000 1.145 22 T CB -0.191 68.722 68.868 0.076 0.000 0.963 22 T HN 0.393 nan 8.240 nan 0.000 0.545 23 F N 3.522 123.403 119.950 -0.115 0.000 2.388 23 F HA 0.356 4.888 4.527 0.008 0.000 0.358 23 F C 0.187 175.914 175.800 -0.122 0.000 1.122 23 F CA -0.910 56.923 58.000 -0.278 0.000 1.056 23 F CB 0.790 39.255 39.000 -0.892 0.000 1.155 23 F HN 0.495 nan 8.300 nan 0.000 0.461 24 E N 8.031 127.913 120.200 -0.531 0.000 2.156 24 E HA 0.285 4.640 4.350 0.009 0.000 0.279 24 E C -2.385 173.858 176.600 -0.595 0.000 0.965 24 E CA -2.036 54.203 56.400 -0.268 0.000 0.789 24 E CB 1.213 30.861 29.700 -0.086 0.000 1.098 24 E HN 0.374 nan 8.360 nan 0.000 0.397 25 P HA 0.082 nan 4.420 nan 0.000 0.274 25 P C -0.045 177.174 177.300 -0.135 0.000 1.231 25 P CA -0.277 62.709 63.100 -0.189 0.000 0.790 25 P CB 0.999 32.740 31.700 0.068 0.000 0.951 26 R N -0.184 120.275 120.500 -0.068 0.000 2.419 26 R HA 0.231 4.576 4.340 0.009 0.000 0.235 26 R C -0.189 176.111 176.300 -0.001 0.000 0.899 26 R CA 0.092 56.171 56.100 -0.035 0.000 1.048 26 R CB -0.371 29.917 30.300 -0.021 0.000 1.182 26 R HN 0.289 nan 8.270 nan 0.000 0.544 27 T N 3.098 117.666 114.554 0.023 0.000 2.848 27 T HA 0.339 4.694 4.350 0.009 0.000 0.285 27 T C -2.349 172.363 174.700 0.020 0.000 0.995 27 T CA -1.639 60.465 62.100 0.006 0.000 0.970 27 T CB 2.505 71.360 68.868 -0.021 0.000 0.976 27 T HN -0.221 nan 8.240 nan 0.000 0.441 28 P HA -0.068 nan 4.420 nan 0.000 0.224 28 P C 0.412 177.726 177.300 0.023 0.000 1.142 28 P CA 1.050 64.159 63.100 0.014 0.000 0.778 28 P CB 0.140 31.839 31.700 -0.001 0.000 0.764 29 D N -1.171 119.233 120.400 0.006 0.000 2.269 29 D HA -0.067 4.578 4.640 0.009 0.000 0.208 29 D C 0.598 176.925 176.300 0.045 0.000 0.963 29 D CA 0.823 54.821 54.000 -0.003 0.000 0.864 29 D CB -0.128 40.630 40.800 -0.070 0.000 0.936 29 D HN 0.324 nan 8.370 nan 0.000 0.505 30 E N 0.367 120.626 120.200 0.098 0.000 2.266 30 E HA 0.249 4.604 4.350 0.009 0.000 0.277 30 E C -0.662 176.068 176.600 0.218 0.000 1.018 30 E CA -0.879 55.646 56.400 0.208 0.000 0.840 30 E CB 1.247 31.166 29.700 0.366 0.000 1.082 30 E HN -0.053 nan 8.360 nan 0.000 0.395 31 L N 2.734 124.091 121.223 0.223 0.000 2.426 31 L HA 0.030 4.376 4.340 0.009 0.000 0.271 31 L C -0.436 176.630 176.870 0.326 0.000 1.169 31 L CA 0.149 55.116 54.840 0.211 0.000 0.836 31 L CB -0.124 42.012 42.059 0.129 0.000 1.112 31 L HN 0.482 nan 8.230 nan 0.000 0.465 32 Y N 4.935 125.318 120.300 0.137 0.000 2.556 32 Y HA 0.381 4.936 4.550 0.008 0.000 0.352 32 Y C -0.370 175.601 175.900 0.118 0.000 1.006 32 Y CA -0.849 57.318 58.100 0.111 0.000 1.277 32 Y CB -0.076 38.411 38.460 0.045 0.000 1.136 32 Y HN 0.276 nan 8.280 nan 0.000 0.523 33 I N 5.949 126.416 120.570 -0.171 0.000 2.336 33 I HA 0.306 4.481 4.170 0.009 0.000 0.292 33 I C 0.073 175.971 176.117 -0.365 0.000 0.991 33 I CA -0.782 60.389 61.300 -0.215 0.000 1.227 33 I CB 1.313 39.281 38.000 -0.053 0.000 1.366 33 I HN 0.605 nan 8.210 nan 0.000 0.466 34 E N 3.504 123.489 120.200 -0.358 0.000 2.222 34 E HA 0.154 4.509 4.350 0.009 0.000 0.272 34 E C -0.029 176.525 176.600 -0.077 0.000 0.982 34 E CA -0.840 55.413 56.400 -0.245 0.000 0.842 34 E CB 1.610 31.173 29.700 -0.228 0.000 1.144 34 E HN 0.408 nan 8.360 nan 0.000 0.397 35 E N 0.791 120.976 120.200 -0.025 0.000 2.652 35 E HA -0.148 4.208 4.350 0.009 0.000 0.255 35 E C 0.540 177.097 176.600 -0.071 0.000 0.952 35 E CA 1.418 57.800 56.400 -0.030 0.000 0.947 35 E CB 0.345 30.036 29.700 -0.015 0.000 0.912 35 E HN 0.793 nan 8.360 nan 0.000 0.489 36 G N 4.596 113.336 108.800 -0.099 0.000 2.217 36 G HA2 -0.237 3.728 3.960 0.009 0.000 0.246 36 G HA3 -0.237 3.728 3.960 0.009 0.000 0.246 36 G C -0.012 174.789 174.900 -0.165 0.000 0.990 36 G CA 0.227 45.245 45.100 -0.136 0.000 0.627 36 G HN 0.621 nan 8.290 nan 0.000 0.522 37 D N 1.163 121.490 120.400 -0.121 0.000 2.443 37 D HA 0.391 5.037 4.640 0.009 0.000 0.239 37 D C 1.055 177.270 176.300 -0.140 0.000 1.136 37 D CA 0.102 54.030 54.000 -0.119 0.000 0.879 37 D CB 0.667 41.424 40.800 -0.071 0.000 1.195 37 D HN 0.180 nan 8.370 nan 0.000 0.443 38 I N 2.544 123.006 120.570 -0.180 0.000 2.396 38 I HA 0.323 4.498 4.170 0.009 0.000 0.292 38 I C 0.496 176.526 176.117 -0.145 0.000 0.999 38 I CA -0.438 60.725 61.300 -0.228 0.000 1.310 38 I CB 0.705 38.494 38.000 -0.352 0.000 1.404 38 I HN 0.168 nan 8.210 nan 0.000 0.496 39 I N 6.216 126.681 120.570 -0.175 0.000 2.465 39 I HA 0.311 4.486 4.170 0.009 0.000 0.291 39 I C -1.194 174.840 176.117 -0.140 0.000 1.014 39 I CA -0.703 60.579 61.300 -0.030 0.000 1.093 39 I CB 1.768 39.838 38.000 0.116 0.000 1.267 39 I HN 0.296 nan 8.210 nan 0.000 0.431 40 Y N 6.113 126.536 120.300 0.206 0.000 2.334 40 Y HA 0.564 5.121 4.550 0.011 0.000 0.336 40 Y C -0.159 175.847 175.900 0.177 0.000 0.960 40 Y CA -0.829 57.382 58.100 0.186 0.000 1.164 40 Y CB 1.206 39.747 38.460 0.136 0.000 1.155 40 Y HN 0.212 nan 8.280 nan 0.000 0.478 41 I N 2.789 123.542 120.570 0.305 0.000 2.433 41 I HA 0.300 4.475 4.170 0.009 0.000 0.292 41 I C 0.243 176.429 176.117 0.114 0.000 1.001 41 I CA -0.411 61.010 61.300 0.202 0.000 1.119 41 I CB 1.966 40.081 38.000 0.191 0.000 1.289 41 I HN 0.649 nan 8.210 nan 0.000 0.438 42 T N 2.006 116.596 114.554 0.060 0.000 2.969 42 T HA 0.112 4.467 4.350 0.009 0.000 0.250 42 T C 0.322 174.998 174.700 -0.039 0.000 1.021 42 T CA 0.272 62.385 62.100 0.021 0.000 1.003 42 T CB 0.425 69.318 68.868 0.042 0.000 1.040 42 T HN 0.597 nan 8.240 nan 0.000 0.492 46 D N 3.351 123.914 120.400 0.273 0.000 2.382 46 D HA 0.395 5.040 4.640 0.009 0.000 0.240 46 D C 1.594 178.100 176.300 0.343 0.000 1.146 46 D CA 1.073 55.252 54.000 0.299 0.000 0.897 46 D CB 1.292 42.283 40.800 0.319 0.000 1.197 46 D HN 0.492 nan 8.370 nan 0.000 0.432 47 T N -0.590 114.068 114.554 0.174 0.000 2.698 47 T HA -0.139 4.217 4.350 0.009 0.000 0.260 47 T C 1.204 175.821 174.700 -0.139 0.000 1.044 47 T CA 1.059 63.195 62.100 0.059 0.000 1.149 47 T CB -0.215 68.670 68.868 0.029 0.000 0.864 47 T HN 0.336 nan 8.240 nan 0.000 0.419 48 N N -0.825 117.765 118.700 -0.183 0.000 2.348 48 N HA 0.255 5.000 4.740 0.009 0.000 0.183 48 N C -0.832 174.148 175.510 -0.882 0.000 1.094 48 N CA -0.225 52.505 53.050 -0.533 0.000 0.885 48 N CB 0.490 38.701 38.487 -0.460 0.000 1.065 48 N HN 0.434 nan 8.380 nan 0.000 0.472 49 W N -0.023 121.151 121.300 -0.210 0.000 2.839 49 W HA 0.488 5.153 4.660 0.008 0.000 0.334 49 W C -1.322 175.221 176.519 0.041 0.000 1.064 49 W CA -0.750 56.511 57.345 -0.140 0.000 1.236 49 W CB 0.972 30.417 29.460 -0.025 0.000 1.405 49 W HN -0.189 nan 8.180 nan 0.000 0.478 50 W N 2.590 123.997 121.300 0.179 0.000 2.736 50 W HA 0.438 5.103 4.660 0.009 0.000 0.335 50 W C -0.242 176.341 176.519 0.106 0.000 1.059 50 W CA -2.264 55.143 57.345 0.103 0.000 1.226 50 W CB 1.593 31.068 29.460 0.026 0.000 1.416 50 W HN 0.114 nan 8.180 nan 0.000 0.505 51 K N 1.696 122.284 120.400 0.314 0.000 2.297 51 K HA 0.575 4.900 4.320 0.009 0.000 0.286 51 K C 0.197 176.911 176.600 0.189 0.000 1.053 51 K CA 0.163 56.572 56.287 0.203 0.000 0.940 51 K CB 0.412 32.997 32.500 0.142 0.000 1.019 51 K HN 0.672 nan 8.250 nan 0.000 0.475 52 G N 1.628 110.533 108.800 0.176 0.000 2.672 52 G HA2 0.434 4.399 3.960 0.009 0.000 0.292 52 G HA3 0.434 4.399 3.960 0.009 0.000 0.292 52 G C -1.367 173.636 174.900 0.172 0.000 1.375 52 G CA -0.500 44.710 45.100 0.183 0.000 0.890 52 G HN 0.474 nan 8.290 nan 0.000 0.476 53 T N 0.122 114.809 114.554 0.220 0.000 2.824 53 T HA 0.715 5.070 4.350 0.009 0.000 0.282 53 T C -0.555 174.320 174.700 0.292 0.000 0.993 53 T CA -0.500 61.732 62.100 0.219 0.000 0.967 53 T CB 1.554 70.533 68.868 0.184 0.000 0.960 53 T HN 0.713 nan 8.240 nan 0.000 0.441 54 S N 1.912 117.740 115.700 0.215 0.000 2.543 54 S HA 0.402 4.877 4.470 0.009 0.000 0.271 54 S C -0.844 173.845 174.600 0.148 0.000 1.148 54 S CA -0.837 57.484 58.200 0.201 0.000 0.914 54 S CB 0.579 63.856 63.200 0.130 0.000 1.096 54 S HN 0.752 nan 8.310 nan 0.000 0.471 55 K N 2.618 123.103 120.400 0.142 0.000 3.071 55 K HA -0.226 4.099 4.320 0.009 0.000 0.262 55 K C 0.937 177.596 176.600 0.099 0.000 0.977 55 K CA 0.894 57.246 56.287 0.108 0.000 0.721 55 K CB -1.840 30.715 32.500 0.090 0.000 1.293 55 K HN 1.527 nan 8.250 nan 0.000 0.475 56 G N -0.589 108.270 108.800 0.099 0.000 2.184 56 G HA2 -0.370 3.595 3.960 0.009 0.000 0.264 56 G HA3 -0.370 3.595 3.960 0.009 0.000 0.264 56 G C 0.093 175.037 174.900 0.073 0.000 0.975 56 G CA 0.751 45.894 45.100 0.073 0.000 0.642 56 G HN 0.318 nan 8.290 nan 0.000 0.536 57 R N 0.696 121.250 120.500 0.090 0.000 2.407 57 R HA 0.673 5.018 4.340 0.009 0.000 0.303 57 R C -0.038 176.320 176.300 0.096 0.000 0.981 57 R CA 0.136 56.288 56.100 0.088 0.000 0.905 57 R CB 1.193 31.552 30.300 0.098 0.000 1.099 57 R HN 0.127 nan 8.270 nan 0.000 0.459 58 T N 1.142 115.746 114.554 0.083 0.000 2.859 58 T HA 0.834 5.189 4.350 0.009 0.000 0.281 58 T C -0.271 174.479 174.700 0.084 0.000 1.005 58 T CA -0.496 61.656 62.100 0.088 0.000 1.025 58 T CB 1.813 70.725 68.868 0.074 0.000 0.977 58 T HN 0.718 nan 8.240 nan 0.000 0.458 59 G N 1.166 110.023 108.800 0.095 0.000 2.430 59 G HA2 0.504 4.469 3.960 0.009 0.000 0.300 59 G HA3 0.504 4.469 3.960 0.009 0.000 0.300 59 G C -1.907 173.058 174.900 0.110 0.000 1.330 59 G CA -0.971 44.182 45.100 0.089 0.000 0.813 59 G HN 0.705 nan 8.290 nan 0.000 0.487 60 L N 0.029 121.317 121.223 0.108 0.000 2.375 60 L HA 0.676 5.021 4.340 0.009 0.000 0.271 60 L C -0.263 176.722 176.870 0.193 0.000 1.107 60 L CA -0.583 54.356 54.840 0.166 0.000 0.806 60 L CB 1.301 43.430 42.059 0.117 0.000 1.146 60 L HN 0.347 nan 8.230 nan 0.000 0.447 61 I N 2.875 123.567 120.570 0.204 0.000 2.533 61 I HA 0.342 4.517 4.170 0.009 0.000 0.290 61 I C -2.417 173.665 176.117 -0.059 0.000 1.056 61 I CA -2.171 59.116 61.300 -0.022 0.000 1.057 61 I CB 2.223 40.163 38.000 -0.101 0.000 1.240 61 I HN 0.303 nan 8.210 nan 0.000 0.423 62 P HA 0.038 nan 4.420 nan 0.000 0.267 62 P C 0.737 177.660 177.300 -0.630 0.000 1.205 62 P CA -0.077 62.622 63.100 -0.667 0.000 0.765 62 P CB 0.776 32.118 31.700 -0.598 0.000 0.828 63 S N 2.568 117.709 115.700 -0.932 0.000 2.399 63 S HA -0.225 4.251 4.470 0.009 0.000 0.231 63 S C 1.750 175.882 174.600 -0.779 0.000 1.022 63 S CA 1.217 58.626 58.200 -1.319 0.000 0.983 63 S CB -1.037 61.071 63.200 -1.820 0.000 0.803 63 S HN 0.346 nan 8.310 nan 0.000 0.480 64 N N 1.234 119.604 118.700 -0.549 0.000 2.094 64 N HA -0.169 4.576 4.740 0.009 0.000 0.191 64 N C 1.473 176.843 175.510 -0.233 0.000 1.023 64 N CA 1.778 54.630 53.050 -0.330 0.000 0.857 64 N CB -0.781 37.547 38.487 -0.265 0.000 1.013 64 N HN 0.680 nan 8.380 nan 0.000 0.426 65 Y N 1.110 121.213 120.300 -0.328 0.000 2.181 65 Y HA -0.162 4.393 4.550 0.008 0.000 0.288 65 Y C 2.227 177.981 175.900 -0.243 0.000 1.146 65 Y CA 1.423 59.379 58.100 -0.241 0.000 1.164 65 Y CB -0.456 37.797 38.460 -0.344 0.000 0.982 65 Y HN -0.128 nan 8.280 nan 0.000 0.515 66 V N 0.622 120.291 119.914 -0.409 0.000 2.343 66 V HA -0.314 3.811 4.120 0.009 0.000 0.247 66 V C 2.692 178.548 176.094 -0.397 0.000 1.051 66 V CA 1.805 63.808 62.300 -0.495 0.000 1.036 66 V CB -1.621 29.955 31.823 -0.412 0.000 0.654 66 V HN 0.583 nan 8.190 nan 0.000 0.451 67 A N -0.590 122.056 122.820 -0.290 0.000 1.873 67 A HA -0.190 4.136 4.320 0.009 0.000 0.215 67 A C 2.215 179.715 177.584 -0.139 0.000 1.186 67 A CA 1.736 53.679 52.037 -0.156 0.000 0.616 67 A CB -0.342 18.575 19.000 -0.138 0.000 0.823 67 A HN 0.595 nan 8.150 nan 0.000 0.442 68 E N -1.067 119.028 120.200 -0.175 0.000 2.250 68 E HA -0.017 4.339 4.350 0.009 0.000 0.192 68 E C 0.930 177.475 176.600 -0.091 0.000 0.986 68 E CA 0.645 56.981 56.400 -0.106 0.000 0.849 68 E CB 0.132 29.783 29.700 -0.083 0.000 0.797 68 E HN 0.713 nan 8.360 nan 0.000 0.482 69 Q N -0.514 119.124 119.800 -0.270 0.000 2.086 69 Q HA 0.367 4.712 4.340 0.009 0.000 0.220 69 Q C -0.572 175.154 176.000 -0.457 0.000 0.792 69 Q CA -0.295 55.359 55.803 -0.249 0.000 1.062 69 Q CB 2.107 30.698 28.738 -0.246 0.000 1.198 69 Q HN -0.025 nan 8.270 nan 0.000 0.466 70 A N 1.651 124.244 122.820 -0.378 0.000 2.498 70 A HA 0.609 4.934 4.320 0.009 0.000 0.298 70 A C -1.297 176.263 177.584 -0.040 0.000 1.075 70 A CA -0.763 51.134 52.037 -0.234 0.000 0.714 70 A CB 1.334 20.159 19.000 -0.291 0.000 1.299 70 A HN 0.223 nan 8.150 nan 0.000 0.407 71 E N 0.713 120.941 120.200 0.047 0.000 2.187 71 E HA 0.568 4.923 4.350 0.009 0.000 0.268 71 E C -0.343 176.348 176.600 0.153 0.000 0.896 71 E CA -0.571 55.877 56.400 0.081 0.000 0.766 71 E CB 1.540 31.234 29.700 -0.010 0.000 1.142 71 E HN 0.612 nan 8.360 nan 0.000 0.408 72 S N 3.506 119.275 115.700 0.115 0.000 2.568 72 S HA 0.254 4.729 4.470 0.009 0.000 0.282 72 S C 0.267 174.758 174.600 -0.182 0.000 1.338 72 S CA -0.491 57.578 58.200 -0.219 0.000 1.045 72 S CB 0.149 63.218 63.200 -0.217 0.000 0.873 72 S HN 0.541 nan 8.310 nan 0.000 0.516 73 I N 2.173 122.588 120.570 -0.258 0.000 2.390 73 I HA 0.237 4.412 4.170 0.009 0.000 0.283 73 I C -0.024 176.012 176.117 -0.135 0.000 1.016 73 I CA -0.611 60.623 61.300 -0.111 0.000 1.151 73 I CB 1.519 39.533 38.000 0.023 0.000 1.293 73 I HN 0.587 nan 8.210 nan 0.000 0.458 74 D N 3.319 123.652 120.400 -0.112 0.000 2.144 74 D HA -0.054 4.591 4.640 0.009 0.000 0.200 74 D C 0.432 176.672 176.300 -0.099 0.000 0.978 74 D CA 1.602 55.533 54.000 -0.115 0.000 0.833 74 D CB 0.210 40.946 40.800 -0.108 0.000 0.961 74 D HN 0.432 nan 8.370 nan 0.000 0.470 75 N N 0.434 119.079 118.700 -0.092 0.000 2.813 75 N HA 0.120 4.865 4.740 0.009 0.000 0.282 75 N C -2.127 173.371 175.510 -0.019 0.000 1.748 75 N CA -0.853 52.154 53.050 -0.072 0.000 0.860 75 N CB 2.091 40.416 38.487 -0.270 0.000 1.204 75 N HN 0.110 nan 8.380 nan 0.000 0.490 76 P HA -0.125 nan 4.420 nan 0.000 0.216 76 P C 1.727 178.693 177.300 -0.555 0.000 1.153 76 P CA 0.399 63.343 63.100 -0.260 0.000 0.848 76 P CB 0.755 32.422 31.700 -0.055 0.000 0.787 77 L N -0.306 120.754 121.223 -0.273 0.000 2.046 77 L HA -0.179 4.166 4.340 0.009 0.000 0.208 77 L C 2.556 179.281 176.870 -0.242 0.000 1.077 77 L CA 2.089 56.753 54.840 -0.293 0.000 0.747 77 L CB -1.435 40.516 42.059 -0.180 0.000 0.896 77 L HN -0.041 nan 8.230 nan 0.000 0.432 78 H N -0.501 118.484 119.070 -0.141 0.000 2.319 78 H HA -0.140 4.422 4.556 0.010 0.000 0.299 78 H C 2.186 177.431 175.328 -0.139 0.000 1.092 78 H CA 1.887 57.911 56.048 -0.039 0.000 1.302 78 H CB -0.165 29.607 29.762 0.017 0.000 1.373 78 H HN 0.457 nan 8.280 nan 0.000 0.497 79 E N 0.248 120.387 120.200 -0.100 0.000 2.058 79 E HA -0.196 4.160 4.350 0.009 0.000 0.194 79 E C 2.504 179.025 176.600 -0.131 0.000 0.997 79 E CA 0.834 57.162 56.400 -0.119 0.000 0.801 79 E CB -0.183 29.503 29.700 -0.024 0.000 0.746 79 E HN 0.506 nan 8.360 nan 0.000 0.450 80 A N 1.613 124.175 122.820 -0.430 0.000 1.883 80 A HA -0.193 4.133 4.320 0.009 0.000 0.217 80 A C 2.411 179.923 177.584 -0.119 0.000 1.186 80 A CA 2.010 53.882 52.037 -0.276 0.000 0.624 80 A CB -0.745 17.895 19.000 -0.600 0.000 0.822 80 A HN 0.311 nan 8.150 nan 0.000 0.444 81 A N -0.468 122.285 122.820 -0.111 0.000 1.877 81 A HA -0.165 4.160 4.320 0.009 0.000 0.216 81 A C 2.147 179.792 177.584 0.101 0.000 1.186 81 A CA 2.030 54.063 52.037 -0.007 0.000 0.620 81 A CB -0.484 18.533 19.000 0.029 0.000 0.822 81 A HN 0.556 nan 8.150 nan 0.000 0.443 82 K N -0.552 119.925 120.400 0.129 0.000 2.103 82 K HA -0.108 4.217 4.320 0.009 0.000 0.207 82 K C 2.004 178.722 176.600 0.197 0.000 1.048 82 K CA 1.440 57.849 56.287 0.203 0.000 0.930 82 K CB -0.116 32.356 32.500 -0.048 0.000 0.716 82 K HN 0.399 nan 8.250 nan 0.000 0.444 83 R N -1.079 119.440 120.500 0.031 0.000 2.300 83 R HA 0.063 4.408 4.340 0.009 0.000 0.199 83 R C 0.564 176.673 176.300 -0.318 0.000 0.920 83 R CA 0.571 56.665 56.100 -0.010 0.000 1.046 83 R CB 0.553 30.883 30.300 0.049 0.000 0.984 83 R HN 0.456 nan 8.270 nan 0.000 0.493 84 G N 2.100 110.502 108.800 -0.665 0.000 2.198 84 G HA2 -0.264 3.702 3.960 0.009 0.000 0.257 84 G HA3 -0.264 3.702 3.960 0.009 0.000 0.257 84 G C -0.413 174.324 174.900 -0.272 0.000 1.042 84 G CA 0.005 44.566 45.100 -0.899 0.000 0.791 84 G HN 0.310 nan 8.290 nan 0.000 0.502 85 N N 0.311 118.949 118.700 -0.103 0.000 2.602 85 N HA 0.341 5.086 4.740 0.009 0.000 0.238 85 N C 1.428 176.972 175.510 0.057 0.000 1.084 85 N CA -0.518 52.559 53.050 0.045 0.000 0.952 85 N CB 0.800 39.412 38.487 0.209 0.000 1.244 85 N HN 0.216 nan 8.380 nan 0.000 0.512 86 L N 3.295 124.536 121.223 0.031 0.000 2.056 86 L HA -0.051 4.294 4.340 0.009 0.000 0.207 86 L C 2.199 179.113 176.870 0.073 0.000 1.078 86 L CA 1.713 56.573 54.840 0.032 0.000 0.749 86 L CB -0.982 41.090 42.059 0.021 0.000 0.901 86 L HN 0.570 nan 8.230 nan 0.000 0.433 87 S N -1.395 114.365 115.700 0.100 0.000 2.359 87 S HA -0.276 4.199 4.470 0.009 0.000 0.224 87 S C 1.902 176.632 174.600 0.217 0.000 1.035 87 S CA 1.501 59.777 58.200 0.125 0.000 1.018 87 S CB -0.794 62.470 63.200 0.106 0.000 0.876 87 S HN 0.666 nan 8.310 nan 0.000 0.448 88 W N 1.763 123.081 121.300 0.030 0.000 2.381 88 W HA 0.053 4.718 4.660 0.008 0.000 0.301 88 W C 1.988 178.541 176.519 0.057 0.000 1.205 88 W CA 0.886 58.265 57.345 0.057 0.000 1.285 88 W CB -1.188 28.301 29.460 0.048 0.000 1.133 88 W HN 0.404 nan 8.180 nan 0.000 0.521 89 L N 1.382 122.631 121.223 0.043 0.000 1.990 89 L HA -0.252 4.093 4.340 0.009 0.000 0.213 89 L C 2.736 179.587 176.870 -0.032 0.000 1.072 89 L CA 2.406 57.190 54.840 -0.095 0.000 0.755 89 L CB -0.771 41.245 42.059 -0.071 0.000 0.889 89 L HN -0.105 nan 8.230 nan 0.000 0.432 90 R N -0.759 119.757 120.500 0.027 0.000 2.091 90 R HA -0.219 4.126 4.340 0.009 0.000 0.238 90 R C 2.301 178.615 176.300 0.023 0.000 1.136 90 R CA 1.751 57.866 56.100 0.024 0.000 0.959 90 R CB -0.489 29.834 30.300 0.038 0.000 0.856 90 R HN 0.535 nan 8.270 nan 0.000 0.437 91 E N 0.294 120.545 120.200 0.086 0.000 2.077 91 E HA -0.206 4.149 4.350 0.009 0.000 0.193 91 E C 1.899 178.471 176.600 -0.047 0.000 0.989 91 E CA 1.342 57.785 56.400 0.071 0.000 0.800 91 E CB 0.039 29.904 29.700 0.275 0.000 0.746 91 E HN 0.360 nan 8.360 nan 0.000 0.452 92 C N 0.403 119.726 119.300 0.039 0.000 2.413 92 C HA -0.131 4.334 4.460 0.009 0.000 0.276 92 C C 2.640 177.590 174.990 -0.066 0.000 1.236 92 C CA 0.561 59.580 59.018 0.001 0.000 1.735 92 C CB -1.031 26.648 27.740 -0.100 0.000 2.031 92 C HN 0.465 nan 8.230 nan 0.000 0.474 93 L N 0.620 121.807 121.223 -0.060 0.000 2.046 93 L HA -0.171 4.174 4.340 0.009 0.000 0.208 93 L C 2.286 179.121 176.870 -0.059 0.000 1.077 93 L CA 1.493 56.304 54.840 -0.048 0.000 0.747 93 L CB -0.798 41.242 42.059 -0.032 0.000 0.896 93 L HN 0.330 nan 8.230 nan 0.000 0.432 94 D N -0.042 120.311 120.400 -0.077 0.000 2.178 94 D HA -0.148 4.497 4.640 0.009 0.000 0.201 94 D C 1.450 177.674 176.300 -0.127 0.000 0.980 94 D CA 1.066 55.014 54.000 -0.086 0.000 0.842 94 D CB -0.216 40.533 40.800 -0.085 0.000 0.948 94 D HN 0.339 nan 8.370 nan 0.000 0.472 95 N N -0.018 118.552 118.700 -0.217 0.000 2.313 95 N HA 0.026 4.772 4.740 0.009 0.000 0.207 95 N C 0.592 176.045 175.510 -0.094 0.000 1.141 95 N CA 0.554 53.455 53.050 -0.247 0.000 0.830 95 N CB 0.651 38.731 38.487 -0.679 0.000 1.008 95 N HN 0.139 nan 8.380 nan 0.000 0.481 96 R N -0.703 119.762 120.500 -0.059 0.000 3.774 96 R HA -0.144 4.201 4.340 0.009 0.000 0.320 96 R C -0.086 176.215 176.300 0.002 0.000 1.175 96 R CA 0.935 57.024 56.100 -0.019 0.000 0.849 96 R CB -3.030 27.265 30.300 -0.008 0.000 1.365 96 R HN 0.056 nan 8.270 nan 0.000 0.502 97 V N 0.602 120.519 119.914 0.006 0.000 2.521 97 V HA 0.537 4.662 4.120 0.009 0.000 0.286 97 V C 1.760 177.856 176.094 0.004 0.000 1.034 97 V CA 0.093 62.405 62.300 0.021 0.000 1.045 97 V CB 1.307 33.149 31.823 0.031 0.000 0.974 97 V HN 0.947 nan 8.190 nan 0.000 0.480 98 G N 3.050 111.858 108.800 0.013 0.000 2.365 98 G HA2 0.276 4.241 3.960 0.009 0.000 0.249 98 G HA3 0.276 4.241 3.960 0.009 0.000 0.249 98 G C 0.965 175.866 174.900 0.002 0.000 1.288 98 G CA -0.095 45.011 45.100 0.010 0.000 0.887 98 G HN 0.680 nan 8.290 nan 0.000 0.524 99 V N 2.672 122.583 119.914 -0.004 0.000 2.490 99 V HA -0.129 3.996 4.120 0.009 0.000 0.250 99 V C 1.586 177.672 176.094 -0.012 0.000 1.061 99 V CA 1.852 64.144 62.300 -0.013 0.000 1.064 99 V CB -0.148 31.678 31.823 0.005 0.000 0.670 99 V HN 0.675 nan 8.190 nan 0.000 0.461 100 N N 0.559 119.264 118.700 0.009 0.000 2.235 100 N HA 0.169 4.914 4.740 0.009 0.000 0.209 100 N C 0.731 176.270 175.510 0.048 0.000 1.122 100 N CA 0.644 53.707 53.050 0.022 0.000 0.845 100 N CB 0.320 38.821 38.487 0.022 0.000 1.004 100 N HN 0.505 nan 8.380 nan 0.000 0.499 101 G N 0.781 109.621 108.800 0.068 0.000 2.391 101 G HA2 0.231 4.196 3.960 0.009 0.000 0.234 101 G HA3 0.231 4.196 3.960 0.009 0.000 0.234 101 G C -0.124 174.922 174.900 0.244 0.000 1.284 101 G CA -0.026 45.157 45.100 0.137 0.000 0.873 101 G HN 0.184 nan 8.290 nan 0.000 0.549 102 L N 2.024 123.341 121.223 0.157 0.000 2.329 102 L HA 0.343 4.689 4.340 0.009 0.000 0.279 102 L C 0.056 176.907 176.870 -0.031 0.000 1.014 102 L CA -1.259 53.658 54.840 0.128 0.000 0.814 102 L CB 1.788 43.874 42.059 0.044 0.000 1.257 102 L HN 0.699 nan 8.230 nan 0.000 0.424 103 D N 2.059 122.363 120.400 -0.161 0.000 2.414 103 D HA 0.082 4.727 4.640 0.009 0.000 0.259 103 D C 0.720 176.953 176.300 -0.111 0.000 1.269 103 D CA -0.481 53.363 54.000 -0.261 0.000 1.028 103 D CB 0.755 41.341 40.800 -0.356 0.000 1.093 103 D HN 0.177 nan 8.370 nan 0.000 0.545 104 K N -0.587 119.753 120.400 -0.100 0.000 2.152 104 K HA -0.068 4.257 4.320 0.009 0.000 0.206 104 K C 1.564 178.131 176.600 -0.055 0.000 1.048 104 K CA 1.381 57.627 56.287 -0.067 0.000 0.933 104 K CB -0.567 31.896 32.500 -0.062 0.000 0.721 104 K HN 0.585 nan 8.250 nan 0.000 0.447 105 A N -0.123 122.669 122.820 -0.046 0.000 2.307 105 A HA 0.321 4.647 4.320 0.009 0.000 0.218 105 A C 1.165 178.693 177.584 -0.093 0.000 1.228 105 A CA 0.771 52.774 52.037 -0.057 0.000 0.857 105 A CB -0.101 18.880 19.000 -0.032 0.000 0.897 105 A HN 0.342 nan 8.150 nan 0.000 0.495 106 G N -0.662 108.093 108.800 -0.074 0.000 2.136 106 G HA2 -0.212 3.753 3.960 0.009 0.000 0.242 106 G HA3 -0.212 3.753 3.960 0.009 0.000 0.242 106 G C 0.224 175.060 174.900 -0.108 0.000 0.989 106 G CA 0.324 45.375 45.100 -0.082 0.000 0.682 106 G HN 0.667 nan 8.290 nan 0.000 0.522 107 S N 0.280 115.927 115.700 -0.087 0.000 2.617 107 S HA 0.764 5.239 4.470 0.009 0.000 0.283 107 S C 0.665 175.378 174.600 0.188 0.000 1.189 107 S CA 0.118 58.246 58.200 -0.119 0.000 1.036 107 S CB 1.719 64.757 63.200 -0.270 0.000 1.014 107 S HN 1.033 nan 8.310 nan 0.000 0.522 108 T N -0.899 113.734 114.554 0.133 0.000 2.912 108 T HA 0.634 4.989 4.350 0.009 0.000 0.280 108 T C 1.375 176.078 174.700 0.004 0.000 0.989 108 T CA -0.414 61.755 62.100 0.116 0.000 0.995 108 T CB 0.967 69.862 68.868 0.045 0.000 1.077 108 T HN 0.519 nan 8.240 nan 0.000 0.531 109 A N 0.394 122.966 122.820 -0.413 0.000 1.940 109 A HA -0.014 4.311 4.320 0.009 0.000 0.219 109 A C 2.135 179.723 177.584 0.007 0.000 1.176 109 A CA 1.615 53.497 52.037 -0.259 0.000 0.631 109 A CB -1.092 17.700 19.000 -0.347 0.000 0.814 109 A HN 0.832 nan 8.150 nan 0.000 0.446 110 L N -1.535 119.692 121.223 0.007 0.000 2.042 110 L HA -0.181 4.165 4.340 0.009 0.000 0.210 110 L C 2.294 179.196 176.870 0.054 0.000 1.076 110 L CA 2.483 57.350 54.840 0.044 0.000 0.749 110 L CB -0.878 41.234 42.059 0.089 0.000 0.893 110 L HN 0.535 nan 8.230 nan 0.000 0.432 111 Y N -1.090 119.162 120.300 -0.081 0.000 2.114 111 Y HA -0.319 4.236 4.550 0.008 0.000 0.282 111 Y C 2.005 177.772 175.900 -0.221 0.000 1.165 111 Y CA 2.230 60.200 58.100 -0.215 0.000 1.148 111 Y CB -0.660 37.552 38.460 -0.412 0.000 0.972 111 Y HN 0.269 nan 8.280 nan 0.000 0.504 112 W N -0.441 120.934 121.300 0.124 0.000 2.436 112 W HA -0.025 4.639 4.660 0.007 0.000 0.284 112 W C 2.620 179.185 176.519 0.076 0.000 1.225 112 W CA 0.995 58.383 57.345 0.071 0.000 1.271 112 W CB -0.490 29.049 29.460 0.132 0.000 1.114 112 W HN 0.138 nan 8.180 nan 0.000 0.559 113 A N -0.508 122.459 122.820 0.245 0.000 1.877 113 A HA -0.217 4.108 4.320 0.009 0.000 0.216 113 A C 1.859 179.505 177.584 0.102 0.000 1.186 113 A CA 1.855 54.018 52.037 0.210 0.000 0.620 113 A CB -1.312 17.744 19.000 0.095 0.000 0.822 113 A HN 0.353 nan 8.150 nan 0.000 0.443 114 C N -1.850 117.447 119.300 -0.006 0.000 2.457 114 C HA -0.048 4.418 4.460 0.009 0.000 0.278 114 C C 2.586 177.513 174.990 -0.104 0.000 1.309 114 C CA 0.944 59.918 59.018 -0.074 0.000 1.735 114 C CB -1.457 26.220 27.740 -0.104 0.000 1.992 114 C HN 0.720 nan 8.230 nan 0.000 0.493 115 H N 0.593 119.509 119.070 -0.256 0.000 2.387 115 H HA -0.110 4.451 4.556 0.008 0.000 0.299 115 H C 2.235 177.583 175.328 0.034 0.000 1.099 115 H CA 1.927 57.871 56.048 -0.172 0.000 1.315 115 H CB -0.243 29.316 29.762 -0.339 0.000 1.380 115 H HN 0.518 nan 8.280 nan 0.000 0.513 116 G N -1.352 107.498 108.800 0.083 0.000 3.088 116 G HA2 0.190 4.156 3.960 0.009 0.000 0.217 116 G HA3 0.190 4.156 3.960 0.009 0.000 0.217 116 G C 0.991 175.565 174.900 -0.543 0.000 1.159 116 G CA 0.382 45.371 45.100 -0.185 0.000 0.760 116 G HN 0.610 nan 8.290 nan 0.000 0.550 117 G N 0.723 109.324 108.800 -0.333 0.000 2.249 117 G HA2 -0.271 3.695 3.960 0.009 0.000 0.273 117 G HA3 -0.271 3.695 3.960 0.009 0.000 0.273 117 G C 0.057 174.948 174.900 -0.014 0.000 1.036 117 G CA -0.029 44.969 45.100 -0.169 0.000 0.824 117 G HN 0.586 nan 8.290 nan 0.000 0.504 118 H N -0.058 119.079 119.070 0.112 0.000 2.914 118 H HA 0.248 4.809 4.556 0.008 0.000 0.264 118 H C 1.339 176.686 175.328 0.032 0.000 1.433 118 H CA 0.182 56.279 56.048 0.081 0.000 1.342 118 H CB 1.033 30.834 29.762 0.066 0.000 1.582 118 H HN 0.479 nan 8.280 nan 0.000 0.525 119 K N 2.260 122.735 120.400 0.126 0.000 2.148 119 K HA -0.130 4.195 4.320 0.009 0.000 0.204 119 K C 1.248 177.849 176.600 0.001 0.000 1.050 119 K CA 1.339 57.647 56.287 0.035 0.000 0.942 119 K CB 0.371 32.884 32.500 0.021 0.000 0.724 119 K HN 0.482 nan 8.250 nan 0.000 0.446 120 D N 1.281 121.703 120.400 0.036 0.000 2.123 120 D HA -0.235 4.410 4.640 0.009 0.000 0.196 120 D C 1.837 178.131 176.300 -0.011 0.000 0.992 120 D CA 1.168 55.176 54.000 0.014 0.000 0.833 120 D CB -0.397 40.421 40.800 0.029 0.000 0.954 120 D HN 0.185 nan 8.370 nan 0.000 0.455 121 I N 0.819 121.392 120.570 0.005 0.000 2.202 121 I HA -0.177 3.998 4.170 0.009 0.000 0.242 121 I C 2.759 178.816 176.117 -0.100 0.000 1.091 121 I CA 0.494 61.781 61.300 -0.023 0.000 1.368 121 I CB -1.028 36.984 38.000 0.019 0.000 1.058 121 I HN -0.008 nan 8.210 nan 0.000 0.410 122 V N 0.907 120.724 119.914 -0.161 0.000 2.282 122 V HA -0.249 3.877 4.120 0.009 0.000 0.249 122 V C 1.471 177.220 176.094 -0.575 0.000 1.057 122 V CA 1.369 63.409 62.300 -0.434 0.000 1.032 122 V CB -0.718 30.835 31.823 -0.449 0.000 0.645 122 V HN 0.467 nan 8.190 nan 0.000 0.447 126 F N 1.630 121.585 119.950 0.008 0.000 2.771 126 F HA -0.014 4.515 4.527 0.004 0.000 0.299 126 F C 2.467 178.270 175.800 0.006 0.000 1.177 126 F CA 1.491 59.496 58.000 0.008 0.000 1.450 126 F CB -0.932 38.076 39.000 0.013 0.000 1.114 126 F HN 0.186 nan 8.300 nan 0.000 0.587 127 T N -3.244 111.418 114.554 0.181 0.000 3.100 127 T HA 0.031 4.386 4.350 0.009 0.000 0.253 127 T C 0.810 175.550 174.700 0.067 0.000 1.118 127 T CA 0.077 62.236 62.100 0.097 0.000 1.058 127 T CB 0.037 68.945 68.868 0.067 0.000 0.953 127 T HN -0.100 nan 8.240 nan 0.000 0.515 128 Q N 2.585 122.432 119.800 0.078 0.000 2.259 128 Q HA 0.403 4.749 4.340 0.009 0.000 0.246 128 Q C -2.582 173.438 176.000 0.032 0.000 0.920 128 Q CA -2.681 53.151 55.803 0.048 0.000 0.895 128 Q CB 0.882 29.648 28.738 0.048 0.000 1.220 128 Q HN 0.257 nan 8.270 nan 0.000 0.439 129 P HA -0.080 nan 4.420 nan 0.000 0.267 129 P C 0.105 177.408 177.300 0.005 0.000 1.205 129 P CA 0.228 63.332 63.100 0.008 0.000 0.765 129 P CB 0.280 31.983 31.700 0.005 0.000 0.828 130 N N 1.449 120.146 118.700 -0.005 0.000 2.714 130 N HA -0.226 4.519 4.740 0.009 0.000 0.252 130 N C -0.327 175.181 175.510 -0.002 0.000 1.014 130 N CA -0.194 52.850 53.050 -0.009 0.000 0.735 130 N CB -0.647 37.836 38.487 -0.006 0.000 0.924 130 N HN 0.488 nan 8.380 nan 0.000 0.540 131 I N 1.379 121.950 120.570 0.001 0.000 2.668 131 I HA -0.079 4.096 4.170 0.009 0.000 0.285 131 I C 0.633 176.757 176.117 0.012 0.000 1.168 131 I CA 0.017 61.333 61.300 0.026 0.000 1.424 131 I CB 0.448 38.496 38.000 0.079 0.000 1.377 131 I HN 0.187 nan 8.210 nan 0.000 0.560 132 E N 6.740 126.956 120.200 0.027 0.000 2.180 132 E HA 0.161 4.516 4.350 0.009 0.000 0.283 132 E C 0.031 176.658 176.600 0.046 0.000 1.061 132 E CA 0.125 56.539 56.400 0.023 0.000 0.861 132 E CB 0.844 30.557 29.700 0.022 0.000 1.056 132 E HN 0.683 nan 8.360 nan 0.000 0.407 133 L N 3.656 124.899 121.223 0.033 0.000 2.354 133 L HA 0.163 4.508 4.340 0.009 0.000 0.212 133 L C 0.841 177.752 176.870 0.068 0.000 1.091 133 L CA 0.147 55.023 54.840 0.062 0.000 0.828 133 L CB 0.062 42.134 42.059 0.021 0.000 0.973 133 L HN 0.433 nan 8.230 nan 0.000 0.461 134 N N -0.122 118.605 118.700 0.045 0.000 2.214 134 N HA 0.024 4.769 4.740 0.009 0.000 0.214 134 N C 0.243 175.774 175.510 0.035 0.000 1.132 134 N CA -0.067 53.011 53.050 0.046 0.000 0.856 134 N CB 0.369 38.875 38.487 0.031 0.000 1.020 134 N HN 0.184 nan 8.380 nan 0.000 0.509 135 Q N 1.722 121.539 119.800 0.028 0.000 2.263 135 Q HA -0.002 4.343 4.340 0.009 0.000 0.289 135 Q C -0.534 175.453 176.000 -0.020 0.000 1.061 135 Q CA 0.712 56.516 55.803 0.002 0.000 0.927 135 Q CB 0.354 29.093 28.738 0.001 0.000 1.154 135 Q HN 0.168 nan 8.270 nan 0.000 0.378 136 Q N 3.580 123.352 119.800 -0.047 0.000 2.290 136 Q HA 0.264 4.610 4.340 0.009 0.000 0.259 136 Q C -0.245 175.670 176.000 -0.141 0.000 0.941 136 Q CA -0.931 54.815 55.803 -0.095 0.000 0.912 136 Q CB 0.995 29.687 28.738 -0.076 0.000 1.244 136 Q HN 0.815 nan 8.270 nan 0.000 0.441 137 N N 1.801 120.360 118.700 -0.235 0.000 2.328 137 N HA -0.042 4.703 4.740 0.009 0.000 0.277 137 N C 0.654 176.046 175.510 -0.197 0.000 1.286 137 N CA -0.236 52.658 53.050 -0.260 0.000 0.949 137 N CB 0.443 38.658 38.487 -0.453 0.000 1.136 137 N HN 0.551 nan 8.380 nan 0.000 0.550 138 K N -0.772 119.525 120.400 -0.172 0.000 2.280 138 K HA -0.008 4.317 4.320 0.009 0.000 0.202 138 K C 1.260 177.785 176.600 -0.124 0.000 1.047 138 K CA 1.137 57.351 56.287 -0.122 0.000 0.942 138 K CB -0.367 32.076 32.500 -0.094 0.000 0.739 138 K HN 0.467 nan 8.250 nan 0.000 0.457 139 L N 0.550 121.676 121.223 -0.162 0.000 2.599 139 L HA 0.157 4.502 4.340 0.009 0.000 0.230 139 L C 1.060 177.826 176.870 -0.173 0.000 1.141 139 L CA 0.549 55.298 54.840 -0.151 0.000 0.877 139 L CB -0.281 41.682 42.059 -0.159 0.000 1.009 139 L HN 0.707 nan 8.230 nan 0.000 0.447 140 G N -0.204 108.483 108.800 -0.187 0.000 2.159 140 G HA2 -0.235 3.730 3.960 0.009 0.000 0.256 140 G HA3 -0.235 3.730 3.960 0.009 0.000 0.256 140 G C -0.022 174.687 174.900 -0.318 0.000 0.977 140 G CA -0.054 44.928 45.100 -0.197 0.000 0.652 140 G HN 0.341 nan 8.290 nan 0.000 0.531 141 D N 1.386 121.573 120.400 -0.356 0.000 2.256 141 D HA 0.503 5.148 4.640 0.009 0.000 0.250 141 D C 1.201 177.394 176.300 -0.179 0.000 1.093 141 D CA 0.883 54.630 54.000 -0.421 0.000 0.882 141 D CB 1.374 42.049 40.800 -0.208 0.000 1.185 141 D HN 0.435 nan 8.370 nan 0.000 0.437 142 T N -1.913 112.684 114.554 0.072 0.000 2.912 142 T HA 0.508 4.863 4.350 0.009 0.000 0.280 142 T C 1.376 176.290 174.700 0.357 0.000 0.989 142 T CA -0.527 61.714 62.100 0.236 0.000 0.995 142 T CB 1.506 70.555 68.868 0.302 0.000 1.077 142 T HN 0.227 nan 8.240 nan 0.000 0.531 143 A N 0.322 123.311 122.820 0.282 0.000 1.948 143 A HA -0.029 4.296 4.320 0.009 0.000 0.220 143 A C 2.147 179.788 177.584 0.095 0.000 1.177 143 A CA 1.656 53.787 52.037 0.156 0.000 0.636 143 A CB -1.109 17.965 19.000 0.123 0.000 0.815 143 A HN 0.793 nan 8.150 nan 0.000 0.449 144 L N -0.925 120.376 121.223 0.131 0.000 2.083 144 L HA -0.131 4.214 4.340 0.009 0.000 0.209 144 L C 2.218 179.118 176.870 0.049 0.000 1.083 144 L CA 2.340 57.223 54.840 0.071 0.000 0.752 144 L CB -0.759 41.325 42.059 0.041 0.000 0.899 144 L HN 0.545 nan 8.230 nan 0.000 0.433 145 H N -0.842 118.267 119.070 0.065 0.000 2.319 145 H HA -0.097 4.464 4.556 0.008 0.000 0.299 145 H C 2.194 177.555 175.328 0.055 0.000 1.092 145 H CA 1.838 57.926 56.048 0.067 0.000 1.302 145 H CB -0.348 29.460 29.762 0.076 0.000 1.373 145 H HN 0.485 nan 8.280 nan 0.000 0.497 146 A N 0.596 123.485 122.820 0.115 0.000 1.898 146 A HA -0.084 4.241 4.320 0.009 0.000 0.216 146 A C 2.503 180.106 177.584 0.030 0.000 1.181 146 A CA 1.537 53.540 52.037 -0.058 0.000 0.620 146 A CB -0.998 17.700 19.000 -0.503 0.000 0.819 146 A HN 0.479 nan 8.150 nan 0.000 0.442 147 A N -0.201 122.614 122.820 -0.008 0.000 1.930 147 A HA 0.227 4.552 4.320 0.009 0.000 0.217 147 A C 2.481 180.054 177.584 -0.019 0.000 1.175 147 A CA 1.864 53.885 52.037 -0.025 0.000 0.627 147 A CB -0.927 18.070 19.000 -0.006 0.000 0.815 147 A HN 0.984 nan 8.150 nan 0.000 0.443 148 A N -1.243 121.585 122.820 0.014 0.000 1.902 148 A HA -0.162 4.163 4.320 0.009 0.000 0.217 148 A C 2.016 179.594 177.584 -0.009 0.000 1.181 148 A CA 1.562 53.593 52.037 -0.010 0.000 0.623 148 A CB -0.967 18.021 19.000 -0.020 0.000 0.818 148 A HN 0.895 nan 8.150 nan 0.000 0.443 149 W N 1.093 122.310 121.300 -0.139 0.000 2.355 149 W HA -0.220 4.444 4.660 0.008 0.000 0.309 149 W C 2.078 178.464 176.519 -0.221 0.000 1.206 149 W CA 2.349 59.600 57.345 -0.156 0.000 1.284 149 W CB -0.043 29.334 29.460 -0.139 0.000 1.145 149 W HN 0.228 nan 8.180 nan 0.000 0.502 150 K N 0.595 120.868 120.400 -0.212 0.000 2.032 150 K HA -0.042 4.283 4.320 0.009 0.000 0.209 150 K C 1.739 177.963 176.600 -0.628 0.000 1.048 150 K CA 2.532 58.454 56.287 -0.607 0.000 0.927 150 K CB -0.937 31.320 32.500 -0.405 0.000 0.712 150 K HN 0.392 nan 8.250 nan 0.000 0.441 151 G N -1.996 106.581 108.800 -0.372 0.000 2.148 151 G HA2 -0.192 3.773 3.960 0.009 0.000 0.203 151 G HA3 -0.192 3.773 3.960 0.009 0.000 0.203 151 G C -0.737 174.148 174.900 -0.025 0.000 0.993 151 G CA 0.079 45.047 45.100 -0.221 0.000 0.661 151 G HN 0.159 nan 8.290 nan 0.000 0.518 152 Y N 0.754 120.988 120.300 -0.109 0.000 2.504 152 Y HA 0.615 5.170 4.550 0.008 0.000 0.351 152 Y C 1.581 177.450 175.900 -0.052 0.000 0.988 152 Y CA -1.104 56.950 58.100 -0.077 0.000 1.239 152 Y CB 0.769 39.186 38.460 -0.072 0.000 1.128 152 Y HN 0.222 nan 8.280 nan 0.000 0.525 153 A N 2.526 125.415 122.820 0.115 0.000 1.972 153 A HA -0.197 4.128 4.320 0.009 0.000 0.219 153 A C 1.930 179.547 177.584 0.056 0.000 1.169 153 A CA 1.730 53.801 52.037 0.058 0.000 0.635 153 A CB -0.357 18.662 19.000 0.032 0.000 0.810 153 A HN 0.763 nan 8.150 nan 0.000 0.446 154 D N 0.358 120.789 120.400 0.051 0.000 2.178 154 D HA -0.125 4.520 4.640 0.009 0.000 0.202 154 D C 1.658 177.991 176.300 0.055 0.000 0.974 154 D CA 1.116 55.137 54.000 0.035 0.000 0.841 154 D CB -0.606 40.194 40.800 -0.001 0.000 0.953 154 D HN 0.524 nan 8.370 nan 0.000 0.478 155 I N 0.386 121.005 120.570 0.080 0.000 2.353 155 I HA -0.182 3.993 4.170 0.009 0.000 0.248 155 I C 2.521 178.683 176.117 0.075 0.000 1.119 155 I CA 0.345 61.688 61.300 0.071 0.000 1.417 155 I CB -0.038 38.011 38.000 0.082 0.000 1.078 155 I HN -0.110 nan 8.210 nan 0.000 0.421 156 V N 0.702 120.657 119.914 0.068 0.000 2.287 156 V HA -0.332 3.793 4.120 0.009 0.000 0.248 156 V C 2.532 178.670 176.094 0.074 0.000 1.053 156 V CA 2.108 64.445 62.300 0.062 0.000 1.027 156 V CB -0.664 31.185 31.823 0.043 0.000 0.646 156 V HN 0.435 nan 8.190 nan 0.000 0.447 157 Q N -0.067 119.774 119.800 0.069 0.000 2.084 157 Q HA -0.153 4.192 4.340 0.009 0.000 0.202 157 Q C 2.003 178.062 176.000 0.098 0.000 0.978 157 Q CA 1.834 57.678 55.803 0.068 0.000 0.844 157 Q CB -0.518 28.251 28.738 0.052 0.000 0.898 157 Q HN 0.630 nan 8.270 nan 0.000 0.426 158 L N -0.584 120.716 121.223 0.129 0.000 2.017 158 L HA -0.195 4.150 4.340 0.009 0.000 0.208 158 L C 2.372 179.449 176.870 0.345 0.000 1.073 158 L CA 1.073 56.049 54.840 0.227 0.000 0.745 158 L CB -0.491 41.689 42.059 0.201 0.000 0.894 158 L HN 0.276 nan 8.230 nan 0.000 0.432 159 L N -0.618 120.784 121.223 0.298 0.000 2.017 159 L HA -0.252 4.093 4.340 0.009 0.000 0.208 159 L C 2.547 179.489 176.870 0.119 0.000 1.073 159 L CA 1.232 56.242 54.840 0.284 0.000 0.745 159 L CB -0.404 41.780 42.059 0.209 0.000 0.894 159 L HN 0.260 nan 8.230 nan 0.000 0.432 160 L N -0.493 120.784 121.223 0.089 0.000 2.012 160 L HA -0.240 4.106 4.340 0.009 0.000 0.210 160 L C 2.811 179.693 176.870 0.020 0.000 1.073 160 L CA 1.394 56.261 54.840 0.045 0.000 0.748 160 L CB -0.766 41.319 42.059 0.043 0.000 0.891 160 L HN 0.267 nan 8.230 nan 0.000 0.431 161 A N -0.373 122.466 122.820 0.032 0.000 2.015 161 A HA -0.210 4.116 4.320 0.009 0.000 0.219 161 A C 2.248 179.802 177.584 -0.049 0.000 1.163 161 A CA 1.615 53.656 52.037 0.006 0.000 0.646 161 A CB -0.298 18.720 19.000 0.030 0.000 0.806 161 A HN 0.204 nan 8.150 nan 0.000 0.448 162 K N -1.214 119.123 120.400 -0.104 0.000 2.366 162 K HA 0.149 4.474 4.320 0.009 0.000 0.198 162 K C 0.940 177.417 176.600 -0.204 0.000 1.044 162 K CA 1.056 57.169 56.287 -0.290 0.000 0.973 162 K CB -0.089 31.941 32.500 -0.784 0.000 0.767 162 K HN 0.762 nan 8.250 nan 0.000 0.475 163 G N -1.455 107.282 108.800 -0.106 0.000 2.164 163 G HA2 -0.106 3.859 3.960 0.009 0.000 0.154 163 G HA3 -0.106 3.859 3.960 0.009 0.000 0.154 163 G C -0.044 174.835 174.900 -0.035 0.000 1.014 163 G CA -0.195 44.865 45.100 -0.067 0.000 0.683 163 G HN 0.473 nan 8.290 nan 0.000 0.500 164 A N 0.666 123.479 122.820 -0.013 0.000 2.546 164 A HA 0.597 4.922 4.320 0.009 0.000 0.243 164 A C 0.926 178.521 177.584 0.018 0.000 1.063 164 A CA 0.374 52.424 52.037 0.021 0.000 0.757 164 A CB 0.133 19.168 19.000 0.058 0.000 0.991 164 A HN 0.539 nan 8.150 nan 0.000 0.503 165 R N 1.112 121.626 120.500 0.023 0.000 2.594 165 R HA 0.289 4.634 4.340 0.009 0.000 0.272 165 R C 0.920 177.233 176.300 0.021 0.000 1.074 165 R CA 0.732 56.845 56.100 0.021 0.000 1.105 165 R CB 0.435 30.751 30.300 0.027 0.000 1.008 165 R HN 0.848 nan 8.270 nan 0.000 0.472 166 T N -3.196 111.364 114.554 0.011 0.000 3.085 166 T HA 0.017 4.372 4.350 0.009 0.000 0.264 166 T C 0.403 175.108 174.700 0.007 0.000 1.019 166 T CA -0.321 61.780 62.100 0.002 0.000 0.910 166 T CB 0.097 68.966 68.868 0.003 0.000 1.059 166 T HN 0.657 nan 8.240 nan 0.000 0.542 167 D N 1.142 121.554 120.400 0.020 0.000 2.424 167 D HA 0.170 4.816 4.640 0.009 0.000 0.220 167 D C 0.208 176.538 176.300 0.050 0.000 1.150 167 D CA -0.432 53.583 54.000 0.024 0.000 0.831 167 D CB -0.084 40.723 40.800 0.012 0.000 0.981 167 D HN 0.391 nan 8.370 nan 0.000 0.500 168 L N 0.717 121.991 121.223 0.084 0.000 2.295 168 L HA 0.493 4.838 4.340 0.009 0.000 0.285 168 L C 0.416 177.412 176.870 0.209 0.000 1.035 168 L CA -0.780 54.135 54.840 0.125 0.000 0.806 168 L CB 1.713 43.853 42.059 0.136 0.000 1.214 168 L HN -0.317 nan 8.230 nan 0.000 0.426 169 R N 1.825 122.407 120.500 0.138 0.000 2.532 169 R HA 0.333 4.678 4.340 0.009 0.000 0.295 169 R C -0.427 175.894 176.300 0.034 0.000 0.968 169 R CA -0.888 55.298 56.100 0.143 0.000 0.916 169 R CB 1.455 31.807 30.300 0.087 0.000 1.124 169 R HN 0.639 nan 8.270 nan 0.000 0.463 170 N N 1.928 120.614 118.700 -0.024 0.000 2.366 170 N HA 0.061 4.806 4.740 0.009 0.000 0.277 170 N C 0.915 176.385 175.510 -0.067 0.000 1.275 170 N CA -0.309 52.648 53.050 -0.154 0.000 0.964 170 N CB 0.385 38.700 38.487 -0.287 0.000 1.167 170 N HN 0.546 nan 8.380 nan 0.000 0.568 171 I N -0.710 119.813 120.570 -0.079 0.000 2.361 171 I HA -0.152 4.023 4.170 0.009 0.000 0.251 171 I C 1.196 177.298 176.117 -0.024 0.000 1.133 171 I CA 1.242 62.513 61.300 -0.048 0.000 1.413 171 I CB -0.237 37.730 38.000 -0.054 0.000 1.073 171 I HN 0.516 nan 8.210 nan 0.000 0.424 172 E N 1.289 121.478 120.200 -0.019 0.000 2.463 172 E HA -0.053 4.302 4.350 0.009 0.000 0.191 172 E C 0.343 176.957 176.600 0.023 0.000 1.083 172 E CA 0.119 56.521 56.400 0.004 0.000 0.872 172 E CB 0.055 29.761 29.700 0.009 0.000 0.966 172 E HN 0.430 nan 8.360 nan 0.000 0.491 173 K N 0.080 120.494 120.400 0.024 0.000 3.446 173 K HA -0.178 4.147 4.320 0.009 0.000 0.312 173 K C -0.144 176.501 176.600 0.075 0.000 1.329 173 K CA 0.788 57.100 56.287 0.042 0.000 0.935 173 K CB -1.341 31.180 32.500 0.035 0.000 1.281 173 K HN 0.090 nan 8.250 nan 0.000 0.457 174 K N 1.308 121.768 120.400 0.100 0.000 2.172 174 K HA 0.416 4.741 4.320 0.009 0.000 0.276 174 K C 0.457 177.211 176.600 0.256 0.000 1.013 174 K CA -0.563 55.815 56.287 0.152 0.000 0.913 174 K CB 1.106 33.694 32.500 0.147 0.000 1.055 174 K HN 0.018 nan 8.250 nan 0.000 0.461 175 L N 1.605 122.946 121.223 0.196 0.000 2.475 175 L HA 0.119 4.464 4.340 0.009 0.000 0.253 175 L C 1.743 178.562 176.870 -0.085 0.000 1.198 175 L CA -0.064 54.855 54.840 0.131 0.000 0.814 175 L CB 0.575 42.703 42.059 0.113 0.000 1.134 175 L HN 0.830 nan 8.230 nan 0.000 0.478 176 A N 1.282 123.786 122.820 -0.526 0.000 1.927 176 A HA -0.277 4.048 4.320 0.009 0.000 0.220 176 A C 2.049 179.570 177.584 -0.106 0.000 1.185 176 A CA 1.975 53.708 52.037 -0.507 0.000 0.639 176 A CB -0.918 17.842 19.000 -0.400 0.000 0.820 176 A HN 0.805 nan 8.150 nan 0.000 0.451 177 F N 1.443 121.322 119.950 -0.119 0.000 2.091 177 F HA -0.160 4.372 4.527 0.008 0.000 0.299 177 F C 0.871 176.660 175.800 -0.019 0.000 1.103 177 F CA 1.357 59.326 58.000 -0.051 0.000 1.228 177 F CB -0.307 38.672 39.000 -0.035 0.000 0.984 177 F HN 0.210 nan 8.300 nan 0.000 0.477 181 T N 0.863 115.320 114.554 -0.163 0.000 3.044 181 T HA 0.181 4.536 4.350 0.009 0.000 0.250 181 T C 0.543 175.150 174.700 -0.155 0.000 1.081 181 T CA 1.444 63.434 62.100 -0.182 0.000 1.040 181 T CB -0.556 68.133 68.868 -0.299 0.000 0.962 181 T HN 1.015 nan 8.240 nan 0.000 0.506 182 N N -1.098 117.523 118.700 -0.133 0.000 2.647 182 N HA 0.607 5.352 4.740 0.009 0.000 0.266 182 N C 0.614 176.076 175.510 -0.081 0.000 1.373 182 N CA -0.272 52.720 53.050 -0.096 0.000 0.807 182 N CB 0.718 39.159 38.487 -0.077 0.000 1.513 182 N HN -0.154 nan 8.380 nan 0.000 0.505 183 A N -0.203 122.584 122.820 -0.054 0.000 2.015 183 A HA 0.188 4.514 4.320 0.009 0.000 0.219 183 A C 2.021 179.597 177.584 -0.014 0.000 1.163 183 A CA 1.641 53.658 52.037 -0.032 0.000 0.646 183 A CB -1.370 17.621 19.000 -0.016 0.000 0.806 183 A HN 0.850 nan 8.150 nan 0.000 0.448 184 A N -0.681 122.130 122.820 -0.015 0.000 1.877 184 A HA -0.196 4.129 4.320 0.009 0.000 0.216 184 A C 2.302 179.890 177.584 0.005 0.000 1.186 184 A CA 1.763 53.799 52.037 -0.001 0.000 0.620 184 A CB -1.281 17.718 19.000 -0.001 0.000 0.822 184 A HN 0.593 nan 8.150 nan 0.000 0.443 185 C N -1.071 118.221 119.300 -0.012 0.000 2.446 185 C HA 0.120 4.585 4.460 0.009 0.000 0.277 185 C C 3.324 178.314 174.990 0.001 0.000 1.275 185 C CA 0.591 59.602 59.018 -0.011 0.000 1.727 185 C CB -1.379 26.335 27.740 -0.043 0.000 2.010 185 C HN 0.703 nan 8.230 nan 0.000 0.486 186 A N 0.093 122.891 122.820 -0.036 0.000 1.883 186 A HA -0.213 4.112 4.320 0.009 0.000 0.217 186 A C 2.337 180.028 177.584 0.178 0.000 1.186 186 A CA 2.301 54.329 52.037 -0.016 0.000 0.624 186 A CB -1.081 17.850 19.000 -0.115 0.000 0.822 186 A HN 0.520 nan 8.150 nan 0.000 0.444 187 S N -0.907 114.855 115.700 0.103 0.000 2.370 187 S HA -0.136 4.339 4.470 0.009 0.000 0.226 187 S C 1.863 176.516 174.600 0.089 0.000 1.033 187 S CA 1.586 59.844 58.200 0.097 0.000 1.011 187 S CB -0.405 62.828 63.200 0.054 0.000 0.852 187 S HN 0.295 nan 8.310 nan 0.000 0.457 188 L N 1.137 122.405 121.223 0.075 0.000 2.083 188 L HA 0.118 4.463 4.340 0.009 0.000 0.209 188 L C 2.038 178.956 176.870 0.081 0.000 1.083 188 L CA 1.535 56.413 54.840 0.063 0.000 0.752 188 L CB -0.818 41.271 42.059 0.050 0.000 0.899 188 L HN 0.381 nan 8.230 nan 0.000 0.433 189 L N -1.366 119.941 121.223 0.139 0.000 2.529 189 L HA 0.049 4.394 4.340 0.009 0.000 0.223 189 L C 1.492 178.458 176.870 0.161 0.000 1.113 189 L CA 0.008 54.958 54.840 0.183 0.000 0.861 189 L CB -0.695 41.528 42.059 0.272 0.000 1.012 189 L HN 0.092 nan 8.230 nan 0.000 0.461 190 K N 0.000 120.492 120.400 0.153 0.000 2.780 190 K HA 0.000 4.325 4.320 0.009 0.000 0.191 190 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 190 K CB 0.000 32.538 32.500 0.064 0.000 1.064 190 K HN 0.000 nan 8.250 nan 0.000 0.543