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 2a19_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSHCRFYENK YPEIDDIVMV NVQQIAEMGA YVKLLEYDNI EGMILLSXXX DATA SEQUENCE XXXXXSIQKL IRVGKNDVAV VLRVDKEKGY IDLSKRRVSS EDIIKCEEKY DATA SEQUENCE QKSKTVHSIL RYCAEKFQIP LEELYKTIAW PLSRKFGHAY EAFKLSIIDE DATA SEQUENCE TVWEGIEPPS KDVLDELKNY ISK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.566 174.600 -0.057 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 S N 1.069 116.690 115.700 -0.132 0.000 2.744 3 S HA 0.346 4.816 4.470 -0.001 0.000 0.265 3 S C -0.791 173.594 174.600 -0.358 0.000 1.065 3 S CA -0.313 57.711 58.200 -0.293 0.000 1.191 3 S CB 0.365 63.314 63.200 -0.418 0.000 1.150 3 S HN 0.562 nan 8.310 nan 0.000 0.646 4 H N 0.443 119.596 119.070 0.139 0.000 2.589 4 H HA 0.682 5.238 4.556 -0.000 0.000 0.351 4 H C -1.001 174.422 175.328 0.158 0.000 1.074 4 H CA -0.640 55.514 56.048 0.177 0.000 1.203 4 H CB 1.548 31.369 29.762 0.097 0.000 1.558 4 H HN 0.208 nan 8.280 nan 0.000 0.522 5 C N 4.240 123.726 119.300 0.310 0.000 3.181 5 C HA 0.326 4.786 4.460 -0.001 0.000 0.362 5 C C -0.188 174.814 174.990 0.020 0.000 1.125 5 C CA -0.887 58.211 59.018 0.133 0.000 1.265 5 C CB 1.060 28.858 27.740 0.098 0.000 1.632 5 C HN 1.134 nan 8.230 nan 0.000 0.525 6 R N 2.671 123.109 120.500 -0.102 0.000 2.863 6 R HA 0.251 4.591 4.340 -0.001 0.000 0.273 6 R C 0.090 176.207 176.300 -0.306 0.000 1.057 6 R CA 0.335 56.268 56.100 -0.278 0.000 1.191 6 R CB 0.103 30.264 30.300 -0.232 0.000 1.104 6 R HN 0.576 nan 8.270 nan 0.000 0.519 7 F N -1.059 118.522 119.950 -0.614 0.000 2.569 7 F HA 0.201 4.728 4.527 -0.001 0.000 0.295 7 F C 0.172 175.714 175.800 -0.429 0.000 1.115 7 F CA -0.357 57.207 58.000 -0.727 0.000 1.450 7 F CB -0.486 37.907 39.000 -1.012 0.000 1.107 7 F HN 0.321 nan 8.300 nan 0.000 0.563 8 Y N -0.602 119.697 120.300 -0.001 0.000 2.524 8 Y HA 0.331 4.881 4.550 -0.001 0.000 0.344 8 Y C 1.447 176.727 175.900 -1.033 0.000 1.012 8 Y CA -1.990 55.915 58.100 -0.326 0.000 1.068 8 Y CB 0.394 38.656 38.460 -0.330 0.000 1.249 8 Y HN -0.178 nan 8.280 nan 0.000 0.468 9 E N 1.081 120.382 120.200 -1.497 0.000 2.068 9 E HA -0.241 4.108 4.350 -0.001 0.000 0.207 9 E C 0.083 176.255 176.600 -0.714 0.000 1.032 9 E CA 1.596 57.079 56.400 -1.529 0.000 0.839 9 E CB -0.175 29.060 29.700 -0.774 0.000 0.758 9 E HN 0.705 nan 8.360 nan 0.000 0.457 10 N N 1.228 119.727 118.700 -0.335 0.000 2.492 10 N HA -0.043 4.697 4.740 -0.001 0.000 0.262 10 N C 0.003 175.520 175.510 0.011 0.000 1.202 10 N CA 0.337 53.333 53.050 -0.090 0.000 0.926 10 N CB 0.865 39.366 38.487 0.023 0.000 1.078 10 N HN -0.013 nan 8.380 nan 0.000 0.454 11 K N 0.540 120.955 120.400 0.024 0.000 2.366 11 K HA 0.035 4.355 4.320 -0.001 0.000 0.198 11 K C -0.417 176.105 176.600 -0.130 0.000 1.044 11 K CA 0.896 57.154 56.287 -0.048 0.000 0.973 11 K CB -0.002 32.443 32.500 -0.092 0.000 0.767 11 K HN 0.517 nan 8.250 nan 0.000 0.475 12 Y N -0.257 120.132 120.300 0.148 0.000 2.524 12 Y HA 0.267 4.816 4.550 -0.001 0.000 0.347 12 Y C -2.390 173.398 175.900 -0.187 0.000 1.005 12 Y CA -3.027 55.023 58.100 -0.083 0.000 1.025 12 Y CB 1.739 40.150 38.460 -0.081 0.000 1.275 12 Y HN -0.131 nan 8.280 nan 0.000 0.460 13 P HA 0.151 nan 4.420 nan 0.000 0.276 13 P C -0.775 176.480 177.300 -0.076 0.000 1.261 13 P CA -0.312 62.609 63.100 -0.298 0.000 0.800 13 P CB 1.189 32.584 31.700 -0.508 0.000 1.066 14 E N 0.124 120.305 120.200 -0.032 0.000 2.248 14 E HA 0.342 4.692 4.350 -0.001 0.000 0.272 14 E C 0.353 176.933 176.600 -0.033 0.000 1.008 14 E CA -1.048 55.338 56.400 -0.024 0.000 0.856 14 E CB 0.968 30.661 29.700 -0.011 0.000 1.120 14 E HN 0.372 nan 8.360 nan 0.000 0.397 15 I N 2.526 123.076 120.570 -0.033 0.000 2.826 15 I HA -0.229 3.940 4.170 -0.001 0.000 0.295 15 I C 0.425 176.529 176.117 -0.021 0.000 1.213 15 I CA 1.047 62.330 61.300 -0.029 0.000 1.436 15 I CB 0.032 38.015 38.000 -0.028 0.000 1.348 15 I HN 0.525 nan 8.210 nan 0.000 0.570 16 D N 1.838 122.228 120.400 -0.018 0.000 2.505 16 D HA -0.146 4.494 4.640 -0.001 0.000 0.175 16 D C -0.024 176.273 176.300 -0.006 0.000 0.932 16 D CA 0.767 54.761 54.000 -0.011 0.000 1.006 16 D CB -0.855 39.939 40.800 -0.010 0.000 1.060 16 D HN 0.526 nan 8.370 nan 0.000 0.471 17 D N 0.800 121.196 120.400 -0.007 0.000 2.443 17 D HA 0.132 4.772 4.640 -0.001 0.000 0.239 17 D C 0.935 177.245 176.300 0.017 0.000 1.136 17 D CA 0.183 54.187 54.000 0.007 0.000 0.879 17 D CB 0.554 41.361 40.800 0.011 0.000 1.195 17 D HN 0.156 nan 8.370 nan 0.000 0.443 18 I N 2.513 123.104 120.570 0.035 0.000 2.315 18 I HA 0.192 4.362 4.170 -0.001 0.000 0.291 18 I C 0.403 176.569 176.117 0.080 0.000 1.006 18 I CA -0.755 60.571 61.300 0.043 0.000 1.265 18 I CB 0.644 38.668 38.000 0.040 0.000 1.387 18 I HN 0.041 nan 8.210 nan 0.000 0.475 19 V N 4.234 124.190 119.914 0.070 0.000 2.823 19 V HA 0.648 4.767 4.120 -0.001 0.000 0.312 19 V C -0.342 175.788 176.094 0.059 0.000 1.072 19 V CA -1.069 61.300 62.300 0.115 0.000 0.937 19 V CB 2.197 34.081 31.823 0.102 0.000 1.013 19 V HN 0.687 nan 8.190 nan 0.000 0.430 20 M N 5.214 124.847 119.600 0.055 0.000 2.144 20 M HA 0.691 5.171 4.480 -0.001 0.000 0.356 20 M C -0.493 175.754 176.300 -0.088 0.000 1.217 20 M CA -0.249 54.992 55.300 -0.098 0.000 1.087 20 M CB 0.817 33.220 32.600 -0.328 0.000 1.609 20 M HN 1.166 nan 8.290 nan 0.000 0.467 21 V N 3.162 123.021 119.914 -0.091 0.000 3.074 21 V HA 0.721 4.840 4.120 -0.001 0.000 0.314 21 V C -1.084 174.971 176.094 -0.066 0.000 1.117 21 V CA -0.895 61.372 62.300 -0.055 0.000 1.014 21 V CB 2.166 33.979 31.823 -0.017 0.000 1.057 21 V HN 0.888 nan 8.190 nan 0.000 0.438 22 N N 1.317 119.997 118.700 -0.033 0.000 2.342 22 N HA 0.472 5.212 4.740 -0.001 0.000 0.293 22 N C -1.234 174.280 175.510 0.006 0.000 1.026 22 N CA -0.321 52.719 53.050 -0.017 0.000 0.857 22 N CB 2.233 40.718 38.487 -0.005 0.000 1.256 22 N HN 0.674 nan 8.380 nan 0.000 0.484 23 V N 3.991 123.910 119.914 0.008 0.000 2.488 23 V HA 0.100 4.220 4.120 -0.001 0.000 0.277 23 V C 1.142 177.257 176.094 0.035 0.000 1.046 23 V CA -0.104 62.209 62.300 0.020 0.000 0.986 23 V CB 1.484 33.311 31.823 0.008 0.000 0.989 23 V HN 0.699 nan 8.190 nan 0.000 0.475 24 Q N 2.628 122.465 119.800 0.061 0.000 2.324 24 Q HA 0.219 4.558 4.340 -0.001 0.000 0.207 24 Q C 0.545 176.597 176.000 0.087 0.000 0.928 24 Q CA 0.619 56.466 55.803 0.073 0.000 0.890 24 Q CB 0.763 29.554 28.738 0.088 0.000 1.001 24 Q HN 0.804 nan 8.270 nan 0.000 0.517 25 Q N 0.044 119.910 119.800 0.110 0.000 2.438 25 Q HA 0.296 4.635 4.340 -0.001 0.000 0.272 25 Q C -1.651 174.366 176.000 0.028 0.000 0.994 25 Q CA -0.340 55.533 55.803 0.117 0.000 0.887 25 Q CB 1.717 30.606 28.738 0.252 0.000 1.432 25 Q HN 0.037 nan 8.270 nan 0.000 0.392 26 I N 2.566 123.131 120.570 -0.008 0.000 2.304 26 I HA 0.588 4.757 4.170 -0.001 0.000 0.291 26 I C 0.244 176.303 176.117 -0.095 0.000 1.018 26 I CA -0.100 61.155 61.300 -0.075 0.000 1.260 26 I CB 0.316 38.289 38.000 -0.045 0.000 1.390 26 I HN 0.665 nan 8.210 nan 0.000 0.475 27 A N 5.167 127.857 122.820 -0.217 0.000 2.309 27 A HA 0.483 4.803 4.320 -0.001 0.000 0.317 27 A C 1.164 178.665 177.584 -0.138 0.000 1.134 27 A CA -0.493 51.439 52.037 -0.175 0.000 0.866 27 A CB 1.130 19.939 19.000 -0.318 0.000 1.329 27 A HN 0.753 nan 8.150 nan 0.000 0.477 28 E N -0.134 120.017 120.200 -0.083 0.000 2.077 28 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 28 E C 1.354 177.906 176.600 -0.079 0.000 0.989 28 E CA 1.530 57.891 56.400 -0.064 0.000 0.800 28 E CB -0.161 29.518 29.700 -0.035 0.000 0.746 28 E HN 0.694 nan 8.360 nan 0.000 0.452 29 M N -0.207 119.335 119.600 -0.096 0.000 2.618 29 M HA 0.173 4.653 4.480 -0.001 0.000 0.240 29 M C 0.573 176.799 176.300 -0.123 0.000 1.123 29 M CA 0.582 55.828 55.300 -0.091 0.000 1.060 29 M CB 1.042 33.602 32.600 -0.067 0.000 1.535 29 M HN 0.221 nan 8.290 nan 0.000 0.507 30 G N 0.057 108.749 108.800 -0.181 0.000 2.357 30 G HA2 0.372 4.332 3.960 -0.001 0.000 0.289 30 G HA3 0.372 4.332 3.960 -0.001 0.000 0.289 30 G C -2.123 172.591 174.900 -0.311 0.000 1.302 30 G CA -0.533 44.452 45.100 -0.192 0.000 0.936 30 G HN 0.236 nan 8.290 nan 0.000 0.513 31 A N -0.620 122.058 122.820 -0.237 0.000 2.303 31 A HA 0.751 5.071 4.320 -0.001 0.000 0.320 31 A C -0.933 176.549 177.584 -0.170 0.000 1.192 31 A CA -0.523 51.381 52.037 -0.223 0.000 0.821 31 A CB 0.502 19.444 19.000 -0.095 0.000 1.188 31 A HN 1.000 nan 8.150 nan 0.000 0.492 32 Y N 1.628 121.935 120.300 0.012 0.000 2.377 32 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 32 Y C 0.837 176.743 175.900 0.010 0.000 1.108 32 Y CA -0.112 57.998 58.100 0.018 0.000 1.308 32 Y CB 0.718 39.192 38.460 0.023 0.000 1.216 32 Y HN 0.652 nan 8.280 nan 0.000 0.518 33 V N 0.242 120.255 119.914 0.166 0.000 3.102 33 V HA 0.705 4.824 4.120 -0.001 0.000 0.312 33 V C -0.979 175.152 176.094 0.062 0.000 1.135 33 V CA -1.675 60.676 62.300 0.084 0.000 1.022 33 V CB 2.392 34.241 31.823 0.045 0.000 1.056 33 V HN 0.609 nan 8.190 nan 0.000 0.436 34 K N 2.489 122.908 120.400 0.031 0.000 2.206 34 K HA 0.660 4.980 4.320 -0.001 0.000 0.264 34 K C -1.016 175.586 176.600 0.003 0.000 0.967 34 K CA -0.602 55.692 56.287 0.011 0.000 0.844 34 K CB 1.783 34.283 32.500 0.000 0.000 1.099 34 K HN 0.671 nan 8.250 nan 0.000 0.441 35 L N 5.641 126.868 121.223 0.007 0.000 2.283 35 L HA 0.182 4.522 4.340 -0.001 0.000 0.287 35 L C 1.052 177.924 176.870 0.003 0.000 1.073 35 L CA -0.230 54.630 54.840 0.033 0.000 0.822 35 L CB 0.273 42.376 42.059 0.074 0.000 1.186 35 L HN 0.655 nan 8.230 nan 0.000 0.436 36 L N 2.116 123.323 121.223 -0.027 0.000 2.313 36 L HA -0.070 4.269 4.340 -0.001 0.000 0.214 36 L C 1.679 178.322 176.870 -0.378 0.000 1.119 36 L CA 1.078 55.862 54.840 -0.093 0.000 0.809 36 L CB -0.048 42.025 42.059 0.023 0.000 0.933 36 L HN 0.707 nan 8.230 nan 0.000 0.449 37 E N -1.234 118.774 120.200 -0.320 0.000 2.474 37 E HA -0.039 4.311 4.350 -0.001 0.000 0.194 37 E C 0.041 176.103 176.600 -0.897 0.000 1.041 37 E CA 0.256 56.148 56.400 -0.846 0.000 0.874 37 E CB 0.337 29.919 29.700 -0.196 0.000 0.914 37 E HN 0.427 nan 8.360 nan 0.000 0.498 38 Y N 0.434 120.516 120.300 -0.363 0.000 2.734 38 Y HA 0.161 4.710 4.550 -0.000 0.000 0.278 38 Y C -0.178 175.555 175.900 -0.279 0.000 1.108 38 Y CA -0.750 57.184 58.100 -0.277 0.000 1.211 38 Y CB 0.295 38.643 38.460 -0.187 0.000 1.182 38 Y HN -0.105 nan 8.280 nan 0.000 0.547 39 D N 1.438 121.678 120.400 -0.267 0.000 2.800 39 D HA -0.270 4.370 4.640 -0.001 0.000 0.232 39 D C -0.153 176.074 176.300 -0.122 0.000 1.137 39 D CA 1.319 55.208 54.000 -0.185 0.000 0.718 39 D CB -1.264 39.460 40.800 -0.126 0.000 1.084 39 D HN 0.533 nan 8.370 nan 0.000 0.432 40 N N -1.717 116.918 118.700 -0.108 0.000 2.800 40 N HA -0.230 4.510 4.740 -0.001 0.000 0.250 40 N C 0.619 176.095 175.510 -0.056 0.000 1.078 40 N CA 1.133 54.142 53.050 -0.068 0.000 0.804 40 N CB -2.212 36.236 38.487 -0.066 0.000 1.135 40 N HN 0.817 nan 8.380 nan 0.000 0.565 41 I N -1.191 119.343 120.570 -0.059 0.000 2.872 41 I HA 0.070 4.239 4.170 -0.001 0.000 0.291 41 I C 0.711 176.817 176.117 -0.018 0.000 1.216 41 I CA 0.124 61.392 61.300 -0.054 0.000 1.424 41 I CB 0.523 38.469 38.000 -0.089 0.000 1.351 41 I HN -0.036 nan 8.210 nan 0.000 0.592 42 E N 3.490 123.681 120.200 -0.015 0.000 2.331 42 E HA 0.575 4.925 4.350 -0.001 0.000 0.272 42 E C 0.081 176.718 176.600 0.061 0.000 1.036 42 E CA -0.406 56.002 56.400 0.014 0.000 0.864 42 E CB 1.574 31.263 29.700 -0.019 0.000 1.035 42 E HN 0.885 nan 8.360 nan 0.000 0.408 43 G N 1.418 110.274 108.800 0.093 0.000 2.733 43 G HA2 0.591 4.551 3.960 -0.001 0.000 0.288 43 G HA3 0.591 4.551 3.960 -0.001 0.000 0.288 43 G C -1.446 173.553 174.900 0.165 0.000 1.373 43 G CA -0.739 44.429 45.100 0.114 0.000 0.895 43 G HN 0.426 nan 8.290 nan 0.000 0.479 44 M N 1.206 120.890 119.600 0.140 0.000 2.263 44 M HA 0.529 5.009 4.480 -0.001 0.000 0.295 44 M C -1.242 175.072 176.300 0.024 0.000 1.028 44 M CA -0.773 54.590 55.300 0.104 0.000 0.921 44 M CB 1.536 34.215 32.600 0.131 0.000 1.601 44 M HN 0.374 nan 8.290 nan 0.000 0.440 45 I N 6.150 126.713 120.570 -0.012 0.000 2.379 45 I HA 0.167 4.337 4.170 -0.001 0.000 0.290 45 I C 0.007 176.093 176.117 -0.052 0.000 1.063 45 I CA -0.505 60.779 61.300 -0.028 0.000 1.351 45 I CB 0.303 38.285 38.000 -0.029 0.000 1.410 45 I HN 0.604 nan 8.210 nan 0.000 0.505 46 L N 5.854 127.052 121.223 -0.041 0.000 2.483 46 L HA -0.034 4.306 4.340 -0.001 0.000 0.276 46 L C 1.442 178.282 176.870 -0.051 0.000 1.213 46 L CA -0.273 54.538 54.840 -0.049 0.000 0.843 46 L CB 0.305 42.343 42.059 -0.036 0.000 1.107 46 L HN 0.629 nan 8.230 nan 0.000 0.487 47 L N 2.010 123.199 121.223 -0.057 0.000 2.043 47 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 47 L C 1.731 178.579 176.870 -0.037 0.000 1.075 47 L CA 1.564 56.374 54.840 -0.051 0.000 0.752 47 L CB -0.147 41.882 42.059 -0.051 0.000 0.891 47 L HN 0.715 nan 8.230 nan 0.000 0.432 58 I N 4.081 124.647 120.570 -0.007 0.000 2.342 58 I HA 0.703 4.872 4.170 -0.001 0.000 0.291 58 I C 0.618 176.731 176.117 -0.007 0.000 1.010 58 I CA 0.781 62.077 61.300 -0.006 0.000 1.308 58 I CB 1.142 39.139 38.000 -0.004 0.000 1.400 58 I HN 0.818 nan 8.210 nan 0.000 0.488 59 Q N 3.636 123.432 119.800 -0.007 0.000 2.590 59 Q HA 0.820 5.160 4.340 -0.001 0.000 0.295 59 Q C -0.526 175.470 176.000 -0.007 0.000 0.973 59 Q CA -0.719 55.079 55.803 -0.008 0.000 0.768 59 Q CB 0.783 29.515 28.738 -0.011 0.000 1.479 59 Q HN 0.737 nan 8.270 nan 0.000 0.419 60 K N -0.683 119.713 120.400 -0.007 0.000 2.168 60 K HA 0.994 5.314 4.320 -0.001 0.000 0.258 60 K C 0.227 176.821 176.600 -0.009 0.000 1.010 60 K CA 0.295 56.578 56.287 -0.007 0.000 0.929 60 K CB 0.531 33.028 32.500 -0.006 0.000 0.998 60 K HN 2.268 nan 8.250 nan 0.000 0.479 61 L N 1.349 122.567 121.223 -0.009 0.000 2.409 61 L HA 0.732 5.072 4.340 -0.001 0.000 0.262 61 L C 0.246 177.110 176.870 -0.011 0.000 0.992 61 L CA -1.343 53.490 54.840 -0.011 0.000 0.817 61 L CB 1.114 43.167 42.059 -0.011 0.000 1.350 61 L HN 0.777 nan 8.230 nan 0.000 0.411 62 I N 0.551 121.112 120.570 -0.015 0.000 2.815 62 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 62 I C 0.121 176.232 176.117 -0.010 0.000 1.209 62 I CA -0.139 61.152 61.300 -0.014 0.000 1.431 62 I CB -0.062 37.926 38.000 -0.021 0.000 1.351 62 I HN 0.693 nan 8.210 nan 0.000 0.585 63 R N 5.045 125.542 120.500 -0.005 0.000 2.343 63 R HA 0.436 4.775 4.340 -0.001 0.000 0.320 63 R C -0.378 175.924 176.300 0.003 0.000 0.956 63 R CA -0.902 55.199 56.100 0.000 0.000 0.836 63 R CB 1.933 32.234 30.300 0.003 0.000 1.151 63 R HN 0.651 nan 8.270 nan 0.000 0.450 64 V N 0.553 120.471 119.914 0.007 0.000 2.843 64 V HA 0.417 4.537 4.120 -0.001 0.000 0.305 64 V C 1.169 177.273 176.094 0.016 0.000 1.065 64 V CA 1.058 63.366 62.300 0.014 0.000 1.116 64 V CB 0.759 32.594 31.823 0.021 0.000 0.968 64 V HN 1.031 nan 8.190 nan 0.000 0.487 65 G N 3.072 111.883 108.800 0.020 0.000 2.162 65 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 65 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 65 G C 0.043 174.955 174.900 0.019 0.000 0.976 65 G CA 0.596 45.709 45.100 0.022 0.000 0.655 65 G HN 1.026 nan 8.290 nan 0.000 0.533 66 K N 0.366 120.773 120.400 0.012 0.000 2.208 66 K HA 0.540 4.860 4.320 -0.001 0.000 0.247 66 K C 0.366 176.963 176.600 -0.007 0.000 0.953 66 K CA -0.667 55.624 56.287 0.007 0.000 0.837 66 K CB 0.793 33.296 32.500 0.005 0.000 1.131 66 K HN 0.293 nan 8.250 nan 0.000 0.431 67 N N 1.060 119.750 118.700 -0.017 0.000 2.525 67 N HA 0.148 4.887 4.740 -0.001 0.000 0.271 67 N C -1.069 174.411 175.510 -0.050 0.000 1.194 67 N CA 0.003 53.020 53.050 -0.055 0.000 0.964 67 N CB 0.681 39.115 38.487 -0.088 0.000 1.126 67 N HN 0.393 nan 8.380 nan 0.000 0.452 68 D N 0.241 120.603 120.400 -0.063 0.000 2.583 68 D HA 0.370 5.009 4.640 -0.001 0.000 0.248 68 D C -1.373 174.896 176.300 -0.052 0.000 1.209 68 D CA -0.382 53.591 54.000 -0.044 0.000 0.848 68 D CB 2.197 42.981 40.800 -0.027 0.000 1.431 68 D HN -0.011 nan 8.370 nan 0.000 0.436 69 V N 0.980 120.875 119.914 -0.032 0.000 2.459 69 V HA 0.905 5.025 4.120 -0.001 0.000 0.295 69 V C 0.056 176.144 176.094 -0.010 0.000 1.029 69 V CA -0.413 61.874 62.300 -0.021 0.000 0.874 69 V CB 1.040 32.858 31.823 -0.010 0.000 0.985 69 V HN 0.714 nan 8.190 nan 0.000 0.438 70 A N 4.133 126.951 122.820 -0.003 0.000 2.527 70 A HA 0.923 5.243 4.320 -0.001 0.000 0.293 70 A C -1.192 176.393 177.584 0.002 0.000 1.117 70 A CA -0.615 51.420 52.037 -0.003 0.000 0.723 70 A CB 2.040 21.037 19.000 -0.006 0.000 1.313 70 A HN 0.573 nan 8.150 nan 0.000 0.411 71 V N 0.939 120.852 119.914 -0.002 0.000 2.483 71 V HA 0.369 4.489 4.120 -0.001 0.000 0.295 71 V C 0.031 176.119 176.094 -0.010 0.000 1.035 71 V CA -0.615 61.683 62.300 -0.003 0.000 0.896 71 V CB 1.550 33.371 31.823 -0.004 0.000 0.986 71 V HN 0.640 nan 8.190 nan 0.000 0.447 72 V N 6.516 126.420 119.914 -0.017 0.000 2.521 72 V HA 0.117 4.237 4.120 -0.001 0.000 0.286 72 V C 0.950 177.031 176.094 -0.022 0.000 1.034 72 V CA 0.364 62.649 62.300 -0.026 0.000 1.045 72 V CB 0.669 32.466 31.823 -0.043 0.000 0.974 72 V HN 0.732 nan 8.190 nan 0.000 0.480 73 L N 4.138 125.349 121.223 -0.020 0.000 2.262 73 L HA 0.327 4.667 4.340 -0.001 0.000 0.197 73 L C 1.079 177.935 176.870 -0.025 0.000 1.073 73 L CA 0.659 55.487 54.840 -0.020 0.000 0.800 73 L CB 0.104 42.153 42.059 -0.018 0.000 0.987 73 L HN 0.508 nan 8.230 nan 0.000 0.470 74 R N -0.843 119.642 120.500 -0.025 0.000 2.771 74 R HA 0.657 4.997 4.340 -0.001 0.000 0.274 74 R C -1.579 174.698 176.300 -0.038 0.000 0.987 74 R CA -0.552 55.529 56.100 -0.032 0.000 0.908 74 R CB 3.109 33.392 30.300 -0.028 0.000 1.213 74 R HN -0.266 nan 8.270 nan 0.000 0.468 75 V N 1.538 121.414 119.914 -0.064 0.000 2.569 75 V HA 0.212 4.331 4.120 -0.001 0.000 0.301 75 V C -1.227 174.780 176.094 -0.145 0.000 1.044 75 V CA -0.742 61.492 62.300 -0.111 0.000 0.874 75 V CB 1.869 33.604 31.823 -0.147 0.000 1.002 75 V HN 0.665 nan 8.190 nan 0.000 0.424 76 D N 4.200 124.517 120.400 -0.139 0.000 2.460 76 D HA 0.359 4.999 4.640 -0.001 0.000 0.232 76 D C 0.971 177.105 176.300 -0.276 0.000 1.079 76 D CA -0.463 53.461 54.000 -0.128 0.000 0.864 76 D CB 1.389 42.198 40.800 0.015 0.000 1.048 76 D HN 0.490 nan 8.370 nan 0.000 0.523 77 K N 2.796 122.975 120.400 -0.369 0.000 2.167 77 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 77 K C 1.269 177.748 176.600 -0.201 0.000 1.052 77 K CA 0.552 56.533 56.287 -0.511 0.000 0.956 77 K CB 0.417 32.673 32.500 -0.407 0.000 0.735 77 K HN 0.464 nan 8.250 nan 0.000 0.451 78 E N 1.823 121.957 120.200 -0.111 0.000 2.031 78 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 78 E C 1.712 178.298 176.600 -0.022 0.000 0.994 78 E CA 1.313 57.688 56.400 -0.042 0.000 0.800 78 E CB -0.094 29.592 29.700 -0.023 0.000 0.752 78 E HN 0.342 nan 8.360 nan 0.000 0.447 79 K N -0.612 119.786 120.400 -0.004 0.000 2.361 79 K HA 0.135 4.455 4.320 -0.001 0.000 0.194 79 K C 0.569 177.087 176.600 -0.136 0.000 1.032 79 K CA 0.478 56.781 56.287 0.027 0.000 1.048 79 K CB 0.923 33.548 32.500 0.208 0.000 0.842 79 K HN 0.232 nan 8.250 nan 0.000 0.526 80 G N 1.745 110.465 108.800 -0.135 0.000 2.401 80 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.283 80 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.283 80 G C -0.950 173.733 174.900 -0.361 0.000 1.117 80 G CA -0.267 44.723 45.100 -0.182 0.000 1.051 80 G HN 0.185 nan 8.290 nan 0.000 0.510 81 Y N -1.256 119.030 120.300 -0.023 0.000 2.492 81 Y HA 0.733 5.283 4.550 -0.000 0.000 0.346 81 Y C 0.474 176.360 175.900 -0.023 0.000 0.997 81 Y CA -1.262 56.835 58.100 -0.006 0.000 1.025 81 Y CB 1.898 40.350 38.460 -0.013 0.000 1.263 81 Y HN 0.233 nan 8.280 nan 0.000 0.454 82 I N 2.795 123.476 120.570 0.185 0.000 2.499 82 I HA 0.290 4.459 4.170 -0.001 0.000 0.288 82 I C -1.307 174.857 176.117 0.078 0.000 1.048 82 I CA -0.818 60.534 61.300 0.087 0.000 1.062 82 I CB 1.845 39.880 38.000 0.058 0.000 1.238 82 I HN 0.487 nan 8.210 nan 0.000 0.426 83 D N 6.876 127.298 120.400 0.037 0.000 2.225 83 D HA 0.663 5.303 4.640 -0.001 0.000 0.248 83 D C -0.531 175.773 176.300 0.006 0.000 1.096 83 D CA 0.105 54.117 54.000 0.020 0.000 0.863 83 D CB 1.676 42.475 40.800 -0.001 0.000 1.156 83 D HN 0.254 nan 8.370 nan 0.000 0.450 84 L N 0.756 121.983 121.223 0.005 0.000 2.309 84 L HA 0.621 4.960 4.340 -0.001 0.000 0.261 84 L C -0.083 176.781 176.870 -0.010 0.000 1.021 84 L CA -0.843 53.996 54.840 -0.003 0.000 0.823 84 L CB 2.118 44.179 42.059 0.002 0.000 1.366 84 L HN 0.243 nan 8.230 nan 0.000 0.423 85 S N -0.399 115.294 115.700 -0.011 0.000 2.540 85 S HA 0.465 4.934 4.470 -0.001 0.000 0.275 85 S C -0.172 174.421 174.600 -0.012 0.000 1.123 85 S CA -0.633 57.558 58.200 -0.014 0.000 0.907 85 S CB 2.142 65.333 63.200 -0.014 0.000 1.081 85 S HN 0.700 nan 8.310 nan 0.000 0.476 86 K N 2.011 122.403 120.400 -0.014 0.000 2.190 86 K HA 0.111 4.431 4.320 -0.001 0.000 0.202 86 K C 2.333 178.927 176.600 -0.010 0.000 1.045 86 K CA 0.522 56.802 56.287 -0.012 0.000 0.976 86 K CB -0.143 32.348 32.500 -0.014 0.000 0.849 86 K HN 0.761 nan 8.250 nan 0.000 0.468 87 R N 1.137 121.630 120.500 -0.012 0.000 2.134 87 R HA -0.200 4.140 4.340 -0.001 0.000 0.248 87 R C 1.642 177.937 176.300 -0.008 0.000 1.143 87 R CA 1.780 57.874 56.100 -0.010 0.000 0.957 87 R CB -0.681 29.612 30.300 -0.012 0.000 0.867 87 R HN 0.010 nan 8.270 nan 0.000 0.441 88 R N 1.035 121.530 120.500 -0.008 0.000 2.395 88 R HA 0.077 4.417 4.340 -0.001 0.000 0.203 88 R C -0.406 175.892 176.300 -0.004 0.000 1.076 88 R CA 0.262 56.358 56.100 -0.006 0.000 1.059 88 R CB 0.174 30.469 30.300 -0.007 0.000 0.860 88 R HN 0.060 nan 8.270 nan 0.000 0.476 89 V N 1.231 121.143 119.914 -0.003 0.000 2.398 89 V HA 0.149 4.269 4.120 -0.001 0.000 0.286 89 V C 0.338 176.433 176.094 0.001 0.000 1.026 89 V CA -0.714 61.586 62.300 -0.000 0.000 0.868 89 V CB 1.658 33.481 31.823 -0.000 0.000 0.982 89 V HN 0.226 nan 8.190 nan 0.000 0.443 90 S N 3.463 119.165 115.700 0.003 0.000 2.669 90 S HA 0.295 4.765 4.470 -0.001 0.000 0.270 90 S C 1.241 175.844 174.600 0.005 0.000 1.225 90 S CA -0.121 58.081 58.200 0.003 0.000 0.991 90 S CB 1.456 64.659 63.200 0.004 0.000 0.987 90 S HN 0.542 nan 8.310 nan 0.000 0.552 91 S N 0.419 116.122 115.700 0.005 0.000 2.368 91 S HA -0.113 4.357 4.470 -0.001 0.000 0.225 91 S C 1.804 176.410 174.600 0.009 0.000 1.030 91 S CA 1.530 59.734 58.200 0.007 0.000 0.999 91 S CB -0.685 62.519 63.200 0.006 0.000 0.844 91 S HN 0.862 nan 8.310 nan 0.000 0.459 92 E N 1.464 121.669 120.200 0.009 0.000 2.070 92 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 92 E C 1.501 178.110 176.600 0.014 0.000 1.004 92 E CA 1.601 58.007 56.400 0.011 0.000 0.805 92 E CB -0.166 29.540 29.700 0.009 0.000 0.744 92 E HN 0.330 nan 8.360 nan 0.000 0.451 93 D N -0.221 120.187 120.400 0.013 0.000 2.097 93 D HA -0.155 4.485 4.640 -0.001 0.000 0.195 93 D C 2.095 178.408 176.300 0.021 0.000 0.989 93 D CA 1.084 55.095 54.000 0.017 0.000 0.827 93 D CB -0.280 40.528 40.800 0.014 0.000 0.966 93 D HN 0.287 nan 8.370 nan 0.000 0.456 94 I N 0.771 121.351 120.570 0.017 0.000 2.163 94 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 94 I C 2.415 178.548 176.117 0.026 0.000 1.085 94 I CA 0.860 62.171 61.300 0.017 0.000 1.347 94 I CB -0.175 37.832 38.000 0.011 0.000 1.044 94 I HN -0.033 nan 8.210 nan 0.000 0.408 95 I N 0.382 120.966 120.570 0.023 0.000 2.113 95 I HA -0.320 3.849 4.170 -0.001 0.000 0.238 95 I C 2.575 178.710 176.117 0.031 0.000 1.070 95 I CA 1.546 62.861 61.300 0.025 0.000 1.332 95 I CB -0.499 37.511 38.000 0.018 0.000 1.044 95 I HN 0.131 nan 8.210 nan 0.000 0.402 96 K N -0.032 120.385 120.400 0.029 0.000 2.103 96 K HA -0.248 4.071 4.320 -0.001 0.000 0.207 96 K C 2.323 178.957 176.600 0.056 0.000 1.048 96 K CA 1.777 58.084 56.287 0.034 0.000 0.930 96 K CB -0.484 32.033 32.500 0.030 0.000 0.716 96 K HN 0.465 nan 8.250 nan 0.000 0.444 97 C N 1.574 120.911 119.300 0.062 0.000 2.429 97 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 97 C C 2.540 177.609 174.990 0.131 0.000 1.262 97 C CA 0.812 59.887 59.018 0.094 0.000 1.733 97 C CB -0.601 27.180 27.740 0.068 0.000 2.010 97 C HN 0.419 nan 8.230 nan 0.000 0.483 98 E N 0.467 120.726 120.200 0.100 0.000 2.106 98 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 98 E C 2.112 178.789 176.600 0.129 0.000 0.984 98 E CA 1.296 57.778 56.400 0.137 0.000 0.806 98 E CB -0.320 29.433 29.700 0.089 0.000 0.750 98 E HN 0.730 nan 8.360 nan 0.000 0.458 99 E N 0.605 120.839 120.200 0.058 0.000 2.031 99 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 99 E C 2.198 178.770 176.600 -0.047 0.000 0.994 99 E CA 0.911 57.301 56.400 -0.017 0.000 0.800 99 E CB -0.073 29.605 29.700 -0.036 0.000 0.752 99 E HN 0.055 nan 8.360 nan 0.000 0.447 100 K N 0.363 120.783 120.400 0.034 0.000 2.009 100 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 100 K C 2.288 178.995 176.600 0.179 0.000 1.049 100 K CA 1.483 57.820 56.287 0.084 0.000 0.929 100 K CB -0.304 32.308 32.500 0.186 0.000 0.714 100 K HN 0.111 nan 8.250 nan 0.000 0.440 101 Y N 1.949 122.327 120.300 0.131 0.000 2.081 101 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 101 Y C 2.351 178.293 175.900 0.070 0.000 1.163 101 Y CA 1.858 60.060 58.100 0.170 0.000 1.135 101 Y CB -0.280 38.274 38.460 0.157 0.000 0.970 101 Y HN 0.184 nan 8.280 nan 0.000 0.498 102 Q N 0.525 120.264 119.800 -0.101 0.000 2.084 102 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 102 Q C 2.221 178.031 176.000 -0.318 0.000 0.978 102 Q CA 1.910 57.563 55.803 -0.249 0.000 0.844 102 Q CB -0.368 28.305 28.738 -0.109 0.000 0.898 102 Q HN 0.510 nan 8.270 nan 0.000 0.426 103 K N 0.237 120.397 120.400 -0.399 0.000 2.057 103 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 103 K C 2.333 178.798 176.600 -0.225 0.000 1.049 103 K CA 1.365 57.291 56.287 -0.601 0.000 0.931 103 K CB -0.026 31.863 32.500 -1.019 0.000 0.714 103 K HN 0.005 nan 8.250 nan 0.000 0.440 104 S N 0.924 116.544 115.700 -0.133 0.000 2.382 104 S HA -0.165 4.305 4.470 -0.001 0.000 0.228 104 S C 1.850 176.049 174.600 -0.668 0.000 1.027 104 S CA 1.292 59.362 58.200 -0.216 0.000 0.991 104 S CB -0.107 63.050 63.200 -0.071 0.000 0.823 104 S HN 0.296 nan 8.310 nan 0.000 0.469 105 K N 0.957 120.996 120.400 -0.602 0.000 2.097 105 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 105 K C 1.994 178.471 176.600 -0.205 0.000 1.050 105 K CA 1.546 57.535 56.287 -0.496 0.000 0.938 105 K CB -0.303 31.860 32.500 -0.560 0.000 0.718 105 K HN 0.227 nan 8.250 nan 0.000 0.442 106 T N 0.663 115.143 114.554 -0.123 0.000 2.674 106 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 106 T C 1.847 176.585 174.700 0.064 0.000 1.039 106 T CA 1.514 63.638 62.100 0.041 0.000 1.150 106 T CB -0.206 68.776 68.868 0.191 0.000 0.864 106 T HN 0.004 nan 8.240 nan 0.000 0.427 107 V N 1.013 120.962 119.914 0.058 0.000 2.282 107 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 107 V C 2.265 178.335 176.094 -0.041 0.000 1.057 107 V CA 2.322 64.641 62.300 0.032 0.000 1.032 107 V CB -0.728 31.066 31.823 -0.048 0.000 0.645 107 V HN 0.594 nan 8.190 nan 0.000 0.447 108 H N -0.045 118.915 119.070 -0.182 0.000 2.319 108 H HA -0.194 4.362 4.556 -0.000 0.000 0.297 108 H C 2.592 177.891 175.328 -0.048 0.000 1.097 108 H CA 2.180 58.173 56.048 -0.091 0.000 1.285 108 H CB -0.218 29.426 29.762 -0.198 0.000 1.368 108 H HN 0.399 nan 8.280 nan 0.000 0.495 109 S N -0.702 115.009 115.700 0.019 0.000 2.356 109 S HA -0.131 4.339 4.470 -0.001 0.000 0.223 109 S C 2.222 176.741 174.600 -0.135 0.000 1.032 109 S CA 1.481 59.678 58.200 -0.005 0.000 1.005 109 S CB -0.433 62.798 63.200 0.052 0.000 0.867 109 S HN 0.482 nan 8.310 nan 0.000 0.449 110 I N 1.379 121.831 120.570 -0.196 0.000 2.090 110 I HA -0.198 3.972 4.170 -0.001 0.000 0.236 110 I C 2.363 178.288 176.117 -0.320 0.000 1.064 110 I CA 1.408 62.441 61.300 -0.446 0.000 1.324 110 I CB -0.533 37.286 38.000 -0.303 0.000 1.044 110 I HN 0.307 nan 8.210 nan 0.000 0.399 111 L N 0.269 121.345 121.223 -0.245 0.000 2.081 111 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 111 L C 2.785 179.501 176.870 -0.256 0.000 1.080 111 L CA 1.396 56.067 54.840 -0.282 0.000 0.754 111 L CB -0.682 41.094 42.059 -0.471 0.000 0.893 111 L HN 0.301 nan 8.230 nan 0.000 0.433 112 R N -0.426 119.902 120.500 -0.287 0.000 2.081 112 R HA -0.251 4.089 4.340 -0.001 0.000 0.235 112 R C 2.503 178.739 176.300 -0.107 0.000 1.131 112 R CA 1.805 57.768 56.100 -0.229 0.000 0.960 112 R CB -0.491 29.647 30.300 -0.271 0.000 0.856 112 R HN 0.305 nan 8.270 nan 0.000 0.436 113 Y N 0.490 120.675 120.300 -0.191 0.000 2.207 113 Y HA -0.298 4.251 4.550 -0.001 0.000 0.287 113 Y C 2.180 178.034 175.900 -0.077 0.000 1.156 113 Y CA 1.675 59.703 58.100 -0.120 0.000 1.182 113 Y CB -0.431 37.957 38.460 -0.119 0.000 0.979 113 Y HN 0.159 nan 8.280 nan 0.000 0.521 114 C N 0.314 119.548 119.300 -0.111 0.000 2.462 114 C HA -0.063 4.397 4.460 -0.001 0.000 0.278 114 C C 3.089 178.073 174.990 -0.010 0.000 1.253 114 C CA 1.213 60.202 59.018 -0.048 0.000 1.713 114 C CB -1.701 26.024 27.740 -0.026 0.000 2.049 114 C HN 0.738 nan 8.230 nan 0.000 0.477 115 A N 0.529 123.305 122.820 -0.072 0.000 1.917 115 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 115 A C 1.966 179.510 177.584 -0.066 0.000 1.182 115 A CA 2.083 54.086 52.037 -0.057 0.000 0.633 115 A CB -0.616 18.333 19.000 -0.086 0.000 0.819 115 A HN 0.738 nan 8.150 nan 0.000 0.448 116 E N -0.709 119.418 120.200 -0.122 0.000 2.072 116 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 116 E C 2.122 178.603 176.600 -0.200 0.000 0.985 116 E CA 1.243 57.559 56.400 -0.140 0.000 0.801 116 E CB -0.101 29.519 29.700 -0.134 0.000 0.750 116 E HN 0.638 nan 8.360 nan 0.000 0.452 117 K N 0.333 120.534 120.400 -0.332 0.000 1.978 117 K HA -0.147 4.173 4.320 -0.001 0.000 0.214 117 K C 1.337 177.661 176.600 -0.460 0.000 1.049 117 K CA 1.472 57.460 56.287 -0.499 0.000 0.939 117 K CB -0.165 31.871 32.500 -0.773 0.000 0.721 117 K HN 0.050 nan 8.250 nan 0.000 0.441 118 F N 1.778 121.615 119.950 -0.187 0.000 2.769 118 F HA 0.080 4.606 4.527 -0.001 0.000 0.304 118 F C 0.445 176.181 175.800 -0.108 0.000 1.158 118 F CA 0.153 58.073 58.000 -0.132 0.000 1.398 118 F CB 0.069 38.993 39.000 -0.127 0.000 1.094 118 F HN 0.137 nan 8.300 nan 0.000 0.553 119 Q N 0.835 120.631 119.800 -0.007 0.000 2.408 119 Q HA -0.233 4.107 4.340 -0.001 0.000 0.290 119 Q C -0.276 175.728 176.000 0.006 0.000 1.221 119 Q CA 0.811 56.603 55.803 -0.018 0.000 0.895 119 Q CB -1.900 26.817 28.738 -0.034 0.000 1.241 119 Q HN 0.659 nan 8.270 nan 0.000 0.494 120 I N -3.851 116.729 120.570 0.017 0.000 2.750 120 I HA 0.642 4.812 4.170 -0.001 0.000 0.308 120 I C -2.410 173.699 176.117 -0.013 0.000 1.016 120 I CA -2.902 58.398 61.300 0.001 0.000 1.098 120 I CB 1.057 39.053 38.000 -0.006 0.000 1.279 120 I HN -0.255 nan 8.210 nan 0.000 0.454 121 P HA 0.092 nan 4.420 nan 0.000 0.267 121 P C 0.510 177.802 177.300 -0.013 0.000 1.205 121 P CA -0.270 62.829 63.100 -0.002 0.000 0.765 121 P CB 0.726 32.434 31.700 0.012 0.000 0.828 122 L N 4.274 125.495 121.223 -0.004 0.000 2.042 122 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 122 L C 2.047 178.953 176.870 0.061 0.000 1.076 122 L CA 1.917 56.758 54.840 0.001 0.000 0.749 122 L CB -1.080 40.995 42.059 0.026 0.000 0.893 122 L HN 0.454 nan 8.230 nan 0.000 0.432 123 E N -0.821 119.425 120.200 0.077 0.000 2.187 123 E HA -0.260 4.089 4.350 -0.001 0.000 0.199 123 E C 1.818 178.397 176.600 -0.035 0.000 1.004 123 E CA 1.345 57.776 56.400 0.051 0.000 0.813 123 E CB 0.068 29.811 29.700 0.072 0.000 0.736 123 E HN 0.565 nan 8.360 nan 0.000 0.468 124 E N 0.010 120.189 120.200 -0.035 0.000 2.216 124 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 124 E C 2.206 178.739 176.600 -0.112 0.000 0.988 124 E CA 0.394 56.761 56.400 -0.055 0.000 0.834 124 E CB 0.021 29.698 29.700 -0.039 0.000 0.772 124 E HN 0.402 nan 8.360 nan 0.000 0.479 125 L N -0.437 120.690 121.223 -0.160 0.000 2.156 125 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 125 L C 2.270 178.914 176.870 -0.376 0.000 1.095 125 L CA 0.932 55.626 54.840 -0.245 0.000 0.770 125 L CB -0.432 41.453 42.059 -0.290 0.000 0.914 125 L HN 0.100 nan 8.230 nan 0.000 0.439 126 Y N 0.436 120.442 120.300 -0.489 0.000 2.184 126 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 126 Y C 2.643 177.960 175.900 -0.971 0.000 1.129 126 Y CA 1.257 58.743 58.100 -1.024 0.000 1.144 126 Y CB -0.193 37.301 38.460 -1.609 0.000 0.995 126 Y HN -0.032 nan 8.280 nan 0.000 0.513 127 K N -0.645 119.512 120.400 -0.406 0.000 2.063 127 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 127 K C 1.932 178.568 176.600 0.059 0.000 1.048 127 K CA 2.143 58.438 56.287 0.012 0.000 0.928 127 K CB -0.292 32.252 32.500 0.074 0.000 0.713 127 K HN 0.450 nan 8.250 nan 0.000 0.442 128 T N -2.810 111.732 114.554 -0.020 0.000 3.014 128 T HA 0.234 4.584 4.350 -0.001 0.000 0.250 128 T C 1.576 176.305 174.700 0.048 0.000 1.060 128 T CA -0.003 62.111 62.100 0.023 0.000 1.040 128 T CB 0.162 69.027 68.868 -0.005 0.000 0.971 128 T HN 0.010 nan 8.240 nan 0.000 0.497 129 I N 0.664 121.243 120.570 0.014 0.000 3.809 129 I HA 0.422 4.592 4.170 -0.001 0.000 0.245 129 I C 2.838 179.022 176.117 0.112 0.000 1.119 129 I CA 0.296 61.663 61.300 0.112 0.000 1.597 129 I CB -0.567 37.506 38.000 0.122 0.000 1.605 129 I HN 0.133 nan 8.210 nan 0.000 0.441 130 A N 0.886 123.682 122.820 -0.041 0.000 1.908 130 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 130 A C 2.010 179.703 177.584 0.181 0.000 1.181 130 A CA 1.691 53.704 52.037 -0.040 0.000 0.627 130 A CB -0.868 17.981 19.000 -0.253 0.000 0.818 130 A HN 0.601 nan 8.150 nan 0.000 0.445 131 W N -0.441 120.941 121.300 0.136 0.000 2.443 131 W HA 0.091 4.751 4.660 -0.000 0.000 0.296 131 W C -0.776 175.789 176.519 0.077 0.000 1.202 131 W CA 0.911 58.326 57.345 0.116 0.000 1.312 131 W CB -2.213 27.329 29.460 0.136 0.000 1.120 131 W HN 0.299 nan 8.180 nan 0.000 0.536 132 P HA -0.143 nan 4.420 nan 0.000 0.218 132 P C 2.017 179.400 177.300 0.139 0.000 1.149 132 P CA 1.635 64.841 63.100 0.177 0.000 0.817 132 P CB -0.233 31.561 31.700 0.157 0.000 0.785 133 L N -1.274 120.059 121.223 0.183 0.000 2.056 133 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 133 L C 2.547 179.534 176.870 0.194 0.000 1.078 133 L CA 1.527 56.498 54.840 0.219 0.000 0.749 133 L CB -1.011 41.183 42.059 0.225 0.000 0.901 133 L HN 0.039 nan 8.230 nan 0.000 0.433 134 S N -0.342 115.456 115.700 0.163 0.000 2.402 134 S HA -0.125 4.345 4.470 -0.001 0.000 0.229 134 S C 2.092 176.735 174.600 0.071 0.000 1.021 134 S CA 0.931 59.206 58.200 0.124 0.000 0.974 134 S CB -0.052 63.220 63.200 0.120 0.000 0.800 134 S HN 0.300 nan 8.310 nan 0.000 0.484 135 R N 0.558 121.089 120.500 0.052 0.000 2.096 135 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 135 R C 2.432 178.681 176.300 -0.084 0.000 1.127 135 R CA 1.274 57.370 56.100 -0.007 0.000 0.968 135 R CB -0.156 30.146 30.300 0.004 0.000 0.861 135 R HN 0.367 nan 8.270 nan 0.000 0.440 136 K N -0.631 119.657 120.400 -0.187 0.000 2.098 136 K HA -0.002 4.318 4.320 -0.001 0.000 0.203 136 K C 1.176 177.456 176.600 -0.533 0.000 1.051 136 K CA 0.992 56.994 56.287 -0.475 0.000 0.957 136 K CB 0.217 32.212 32.500 -0.841 0.000 0.738 136 K HN 0.083 nan 8.250 nan 0.000 0.447 137 F N -0.748 119.213 119.950 0.019 0.000 2.653 137 F HA 0.257 4.784 4.527 -0.001 0.000 0.304 137 F C 1.387 177.215 175.800 0.047 0.000 1.092 137 F CA 0.287 58.299 58.000 0.020 0.000 1.279 137 F CB 0.986 39.988 39.000 0.002 0.000 1.044 137 F HN 0.214 nan 8.300 nan 0.000 0.564 138 G N -0.394 108.500 108.800 0.157 0.000 2.812 138 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.219 138 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.219 138 G C 0.077 175.090 174.900 0.188 0.000 1.275 138 G CA 0.248 45.432 45.100 0.140 0.000 0.769 138 G HN 0.462 nan 8.290 nan 0.000 0.527 139 H N -0.029 119.122 119.070 0.135 0.000 2.954 139 H HA 0.629 5.185 4.556 -0.001 0.000 0.361 139 H C 1.203 176.586 175.328 0.091 0.000 1.122 139 H CA 0.444 56.570 56.048 0.130 0.000 1.217 139 H CB 1.574 31.409 29.762 0.122 0.000 1.776 139 H HN 0.599 nan 8.280 nan 0.000 0.533 140 A N 4.133 127.003 122.820 0.083 0.000 1.958 140 A HA -0.277 4.042 4.320 -0.001 0.000 0.221 140 A C 1.783 179.193 177.584 -0.291 0.000 1.178 140 A CA 1.928 53.883 52.037 -0.136 0.000 0.642 140 A CB -1.029 17.773 19.000 -0.329 0.000 0.816 140 A HN 0.774 nan 8.150 nan 0.000 0.453 141 Y N 0.692 121.003 120.300 0.017 0.000 2.128 141 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 141 Y C 2.460 178.328 175.900 -0.052 0.000 1.154 141 Y CA 2.278 60.308 58.100 -0.116 0.000 1.149 141 Y CB -0.045 38.308 38.460 -0.179 0.000 0.976 141 Y HN 0.342 nan 8.280 nan 0.000 0.505 142 E N 0.308 120.617 120.200 0.182 0.000 2.058 142 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 142 E C 2.427 178.958 176.600 -0.115 0.000 0.997 142 E CA 1.158 57.603 56.400 0.075 0.000 0.801 142 E CB -0.980 28.805 29.700 0.143 0.000 0.746 142 E HN 0.581 nan 8.360 nan 0.000 0.450 143 A N 1.273 124.014 122.820 -0.132 0.000 1.892 143 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 143 A C 2.100 179.541 177.584 -0.239 0.000 1.188 143 A CA 1.544 53.356 52.037 -0.376 0.000 0.631 143 A CB -0.838 18.109 19.000 -0.088 0.000 0.822 143 A HN 0.149 nan 8.150 nan 0.000 0.447 144 F N 0.063 119.827 119.950 -0.310 0.000 2.126 144 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 144 F C 2.229 177.842 175.800 -0.310 0.000 1.096 144 F CA 1.423 59.250 58.000 -0.289 0.000 1.255 144 F CB -0.927 37.931 39.000 -0.237 0.000 0.997 144 F HN 0.274 nan 8.300 nan 0.000 0.479 145 K N 0.251 120.561 120.400 -0.149 0.000 2.057 145 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 145 K C 2.010 178.516 176.600 -0.157 0.000 1.049 145 K CA 1.073 57.256 56.287 -0.173 0.000 0.931 145 K CB -0.276 32.137 32.500 -0.146 0.000 0.714 145 K HN 0.247 nan 8.250 nan 0.000 0.440 146 L N 0.597 121.684 121.223 -0.228 0.000 2.558 146 L HA -0.022 4.318 4.340 -0.001 0.000 0.225 146 L C 2.133 178.837 176.870 -0.276 0.000 1.128 146 L CA 0.400 55.091 54.840 -0.248 0.000 0.868 146 L CB -0.007 41.869 42.059 -0.304 0.000 1.006 146 L HN 0.296 nan 8.230 nan 0.000 0.454 147 S N 0.049 115.557 115.700 -0.320 0.000 2.419 147 S HA -0.171 4.299 4.470 -0.001 0.000 0.233 147 S C 1.810 176.354 174.600 -0.094 0.000 1.016 147 S CA 0.817 58.836 58.200 -0.302 0.000 0.974 147 S CB -0.382 62.585 63.200 -0.388 0.000 0.786 147 S HN 0.396 nan 8.310 nan 0.000 0.492 148 I N 1.184 121.706 120.570 -0.080 0.000 2.142 148 I HA -0.108 4.062 4.170 -0.001 0.000 0.240 148 I C 2.125 178.221 176.117 -0.036 0.000 1.078 148 I CA 1.160 62.437 61.300 -0.039 0.000 1.343 148 I CB -0.295 37.677 38.000 -0.047 0.000 1.046 148 I HN 0.303 nan 8.210 nan 0.000 0.405 149 I N -0.559 119.977 120.570 -0.057 0.000 2.876 149 I HA -0.013 4.157 4.170 -0.001 0.000 0.264 149 I C 0.663 176.754 176.117 -0.044 0.000 1.204 149 I CA 0.940 62.213 61.300 -0.045 0.000 1.485 149 I CB -0.870 37.102 38.000 -0.048 0.000 1.103 149 I HN 0.281 nan 8.210 nan 0.000 0.446 150 D N 0.829 121.188 120.400 -0.069 0.000 2.936 150 D HA 0.078 4.717 4.640 -0.001 0.000 0.238 150 D C 0.366 176.627 176.300 -0.066 0.000 1.248 150 D CA -0.154 53.809 54.000 -0.062 0.000 0.903 150 D CB 2.235 42.987 40.800 -0.080 0.000 1.544 150 D HN -0.104 nan 8.370 nan 0.000 0.543 151 E N 1.325 121.530 120.200 0.007 0.000 2.371 151 E HA -0.032 4.317 4.350 -0.001 0.000 0.194 151 E C 1.474 178.121 176.600 0.079 0.000 1.012 151 E CA 0.653 57.106 56.400 0.089 0.000 0.860 151 E CB 0.365 30.141 29.700 0.126 0.000 0.811 151 E HN 0.633 nan 8.360 nan 0.000 0.502 152 T N -1.053 113.518 114.554 0.029 0.000 3.163 152 T HA -0.049 4.301 4.350 -0.001 0.000 0.260 152 T C 1.983 176.717 174.700 0.056 0.000 1.156 152 T CA 0.797 62.933 62.100 0.059 0.000 1.072 152 T CB -0.443 68.462 68.868 0.060 0.000 0.937 152 T HN 0.095 nan 8.240 nan 0.000 0.528 153 V N -2.426 117.429 119.914 -0.098 0.000 2.667 153 V HA 0.117 4.236 4.120 -0.001 0.000 0.252 153 V C 1.924 177.949 176.094 -0.115 0.000 1.065 153 V CA 0.274 62.479 62.300 -0.157 0.000 1.083 153 V CB -1.186 30.246 31.823 -0.651 0.000 0.692 153 V HN 0.655 nan 8.190 nan 0.000 0.468 154 W N 1.163 122.515 121.300 0.087 0.000 2.937 154 W HA 0.251 4.911 4.660 -0.001 0.000 0.245 154 W C 1.284 177.844 176.519 0.068 0.000 1.306 154 W CA 0.005 57.391 57.345 0.067 0.000 1.470 154 W CB 0.078 29.548 29.460 0.016 0.000 1.132 154 W HN 0.303 nan 8.180 nan 0.000 0.675 155 E N 0.566 120.911 120.200 0.243 0.000 2.417 155 E HA 0.209 4.559 4.350 -0.001 0.000 0.261 155 E C 1.357 178.045 176.600 0.147 0.000 1.000 155 E CA 1.025 57.524 56.400 0.165 0.000 0.919 155 E CB 0.308 30.079 29.700 0.119 0.000 0.955 155 E HN 0.253 nan 8.360 nan 0.000 0.455 156 G N 4.527 113.398 108.800 0.118 0.000 2.199 156 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 156 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 156 G C 0.187 175.155 174.900 0.113 0.000 0.982 156 G CA 0.090 45.247 45.100 0.096 0.000 0.632 156 G HN 0.530 nan 8.290 nan 0.000 0.529 157 I N 1.697 122.366 120.570 0.164 0.000 2.363 157 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 157 I C 0.421 176.594 176.117 0.093 0.000 1.075 157 I CA -0.223 61.183 61.300 0.176 0.000 1.333 157 I CB 0.859 39.063 38.000 0.340 0.000 1.415 157 I HN 0.255 nan 8.210 nan 0.000 0.502 158 E N 8.821 129.056 120.200 0.057 0.000 2.173 158 E HA 0.342 4.692 4.350 -0.001 0.000 0.249 158 E C -2.121 174.471 176.600 -0.013 0.000 0.923 158 E CA -1.633 54.774 56.400 0.012 0.000 0.754 158 E CB 1.083 30.791 29.700 0.014 0.000 1.177 158 E HN 0.395 nan 8.360 nan 0.000 0.430 159 P HA 0.134 nan 4.420 nan 0.000 0.275 159 P C -2.093 175.151 177.300 -0.094 0.000 1.270 159 P CA -1.008 62.038 63.100 -0.091 0.000 0.791 159 P CB 0.282 31.884 31.700 -0.165 0.000 1.089 160 P HA -0.068 nan 4.420 nan 0.000 0.217 160 P C 0.478 177.706 177.300 -0.121 0.000 1.150 160 P CA 1.426 64.465 63.100 -0.102 0.000 0.832 160 P CB -0.027 31.606 31.700 -0.111 0.000 0.787 161 S N -3.121 112.471 115.700 -0.181 0.000 2.607 161 S HA 0.394 4.863 4.470 -0.001 0.000 0.273 161 S C 0.623 175.082 174.600 -0.236 0.000 1.148 161 S CA -0.884 57.201 58.200 -0.191 0.000 0.833 161 S CB 2.039 65.109 63.200 -0.216 0.000 1.130 161 S HN -0.167 nan 8.310 nan 0.000 0.470 162 K N 0.398 120.679 120.400 -0.198 0.000 2.097 162 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 162 K C 0.902 177.335 176.600 -0.277 0.000 1.050 162 K CA 1.792 57.952 56.287 -0.211 0.000 0.938 162 K CB -0.526 31.886 32.500 -0.147 0.000 0.718 162 K HN 0.696 nan 8.250 nan 0.000 0.442 163 D N 0.056 120.281 120.400 -0.292 0.000 2.158 163 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 163 D C 1.636 177.486 176.300 -0.750 0.000 0.995 163 D CA 0.875 54.665 54.000 -0.350 0.000 0.846 163 D CB 0.088 40.769 40.800 -0.199 0.000 0.941 163 D HN 0.027 nan 8.370 nan 0.000 0.456 164 V N -0.173 119.160 119.914 -0.968 0.000 2.488 164 V HA -0.083 4.037 4.120 -0.001 0.000 0.246 164 V C 1.956 177.737 176.094 -0.522 0.000 1.046 164 V CA 0.865 62.554 62.300 -1.018 0.000 1.053 164 V CB -0.060 31.262 31.823 -0.835 0.000 0.679 164 V HN 0.153 nan 8.190 nan 0.000 0.458 165 L N 0.489 121.440 121.223 -0.454 0.000 2.093 165 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 165 L C 2.069 178.671 176.870 -0.446 0.000 1.085 165 L CA 2.195 56.746 54.840 -0.481 0.000 0.755 165 L CB -0.954 40.803 42.059 -0.503 0.000 0.904 165 L HN 0.353 nan 8.230 nan 0.000 0.435 166 D N -0.241 119.958 120.400 -0.335 0.000 2.156 166 D HA -0.275 4.364 4.640 -0.001 0.000 0.190 166 D C 2.052 178.272 176.300 -0.134 0.000 0.998 166 D CA 1.692 55.564 54.000 -0.213 0.000 0.842 166 D CB -0.274 40.446 40.800 -0.133 0.000 0.974 166 D HN 0.354 nan 8.370 nan 0.000 0.447 167 E N 0.458 120.627 120.200 -0.052 0.000 2.086 167 E HA -0.168 4.182 4.350 -0.001 0.000 0.200 167 E C 2.042 178.680 176.600 0.063 0.000 1.012 167 E CA 0.664 57.136 56.400 0.120 0.000 0.812 167 E CB -0.497 29.430 29.700 0.378 0.000 0.743 167 E HN 0.194 nan 8.360 nan 0.000 0.453 168 L N 0.515 121.685 121.223 -0.090 0.000 2.042 168 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 168 L C 1.917 178.679 176.870 -0.180 0.000 1.076 168 L CA 2.062 56.801 54.840 -0.168 0.000 0.749 168 L CB -0.621 41.265 42.059 -0.289 0.000 0.893 168 L HN 0.136 nan 8.230 nan 0.000 0.432 169 K N -0.011 120.240 120.400 -0.248 0.000 2.032 169 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 169 K C 1.965 178.535 176.600 -0.051 0.000 1.048 169 K CA 1.912 58.103 56.287 -0.161 0.000 0.927 169 K CB -0.184 32.169 32.500 -0.244 0.000 0.712 169 K HN 0.488 nan 8.250 nan 0.000 0.441 170 N N -0.461 118.220 118.700 -0.031 0.000 2.084 170 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 170 N C 1.814 177.335 175.510 0.017 0.000 1.030 170 N CA 1.171 54.221 53.050 -0.001 0.000 0.849 170 N CB -0.132 38.365 38.487 0.016 0.000 1.012 170 N HN 0.154 nan 8.380 nan 0.000 0.423 171 Y N 2.021 122.280 120.300 -0.068 0.000 2.207 171 Y HA -0.133 4.417 4.550 -0.001 0.000 0.287 171 Y C 2.135 177.969 175.900 -0.109 0.000 1.156 171 Y CA 1.254 59.299 58.100 -0.091 0.000 1.182 171 Y CB -0.220 38.193 38.460 -0.078 0.000 0.979 171 Y HN 0.057 nan 8.280 nan 0.000 0.521 172 I N -0.666 119.958 120.570 0.091 0.000 2.226 172 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 172 I C 0.783 176.888 176.117 -0.020 0.000 1.100 172 I CA 1.337 62.641 61.300 0.007 0.000 1.374 172 I CB -0.439 37.500 38.000 -0.101 0.000 1.057 172 I HN 0.155 nan 8.210 nan 0.000 0.413 173 S N 2.204 117.886 115.700 -0.030 0.000 2.543 173 S HA 0.501 4.970 4.470 -0.001 0.000 0.299 173 S C -0.342 174.215 174.600 -0.071 0.000 1.125 173 S CA -0.872 57.302 58.200 -0.043 0.000 1.098 173 S CB 0.201 63.385 63.200 -0.027 0.000 1.063 173 S HN 0.288 nan 8.310 nan 0.000 0.493 174 K N 0.000 120.341 120.400 -0.098 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 174 K CA 0.000 56.207 56.287 -0.134 0.000 0.838 174 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543