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 3pu2_1_D DATA FIRST_RESID 16 DATA SEQUENCE EIQIGPGSAT RLEFRRHFAA TPEQLWAALT SPALLPAWLF ARGWPXTECV DATA SEQUENCE FEPHKGGLIR QVWTGPEGRT RGLTGRVILA EPPHRLIHSE LYDEXXXXXE DATA SEQUENCE TLVTLQLLPV EGGTELAXAV DYATPEARDA VAASAXATEX EEAYRHLDVX DATA SEQUENCE LAAL 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.576 176.600 -0.039 0.000 1.382 16 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 16 E CB 0.000 29.657 29.700 -0.073 0.000 0.812 17 I N 1.775 122.348 120.570 0.004 0.000 2.342 17 I HA 0.261 4.431 4.170 0.000 0.000 0.291 17 I C -0.742 175.428 176.117 0.088 0.000 1.010 17 I CA -0.257 61.078 61.300 0.059 0.000 1.308 17 I CB 0.622 38.698 38.000 0.127 0.000 1.400 17 I HN 0.023 nan 8.210 nan 0.000 0.488 18 Q N 7.765 127.629 119.800 0.107 0.000 2.333 18 Q HA 0.444 4.784 4.340 0.000 0.000 0.265 18 Q C -0.940 175.135 176.000 0.125 0.000 0.989 18 Q CA -0.854 55.003 55.803 0.091 0.000 0.842 18 Q CB 2.324 31.090 28.738 0.046 0.000 1.262 18 Q HN 0.523 nan 8.270 nan 0.000 0.451 19 I N 2.155 122.782 120.570 0.096 0.000 2.529 19 I HA 0.227 4.397 4.170 0.000 0.000 0.284 19 I C 0.974 177.053 176.117 -0.063 0.000 1.082 19 I CA 0.364 61.672 61.300 0.012 0.000 1.406 19 I CB 0.422 38.432 38.000 0.017 0.000 1.405 19 I HN 0.675 nan 8.210 nan 0.000 0.548 20 G N 6.863 115.568 108.800 -0.158 0.000 2.511 20 G HA2 0.550 4.510 3.960 0.000 0.000 0.316 20 G HA3 0.550 4.510 3.960 0.000 0.000 0.316 20 G C -1.372 173.460 174.900 -0.114 0.000 1.210 20 G CA -0.710 44.324 45.100 -0.111 0.000 0.969 20 G HN 0.480 nan 8.290 nan 0.000 0.492 21 P HA 0.014 nan 4.420 nan 0.000 0.215 21 P C 1.411 178.666 177.300 -0.076 0.000 1.157 21 P CA 1.522 64.584 63.100 -0.063 0.000 0.863 21 P CB -0.140 31.536 31.700 -0.041 0.000 0.787 22 G N 0.324 109.078 108.800 -0.076 0.000 2.574 22 G HA2 -0.145 3.816 3.960 0.000 0.000 0.282 22 G HA3 -0.145 3.816 3.960 0.000 0.000 0.282 22 G C 0.078 174.954 174.900 -0.041 0.000 1.257 22 G CA 0.818 45.876 45.100 -0.069 0.000 0.956 22 G HN 0.834 nan 8.290 nan 0.000 0.560 23 S N -2.923 112.758 115.700 -0.032 0.000 2.929 23 S HA 0.792 5.262 4.470 0.000 0.000 0.311 23 S C 1.149 175.735 174.600 -0.023 0.000 1.213 23 S CA 0.705 58.894 58.200 -0.019 0.000 0.908 23 S CB 0.900 64.100 63.200 -0.001 0.000 1.287 23 S HN 2.424 nan 8.310 nan 0.000 0.594 24 A N 0.504 123.316 122.820 -0.013 0.000 2.238 24 A HA 0.389 4.709 4.320 0.000 0.000 0.208 24 A C 1.301 178.879 177.584 -0.010 0.000 1.177 24 A CA 1.242 53.267 52.037 -0.019 0.000 0.804 24 A CB -0.951 18.042 19.000 -0.012 0.000 0.823 24 A HN 1.652 nan 8.150 nan 0.000 0.482 25 T N -3.735 110.835 114.554 0.027 0.000 3.855 25 T HA 0.421 4.771 4.350 0.000 0.000 0.313 25 T C -0.318 174.502 174.700 0.200 0.000 0.938 25 T CA -0.431 61.727 62.100 0.098 0.000 1.011 25 T CB -0.358 68.572 68.868 0.103 0.000 1.188 25 T HN 0.332 nan 8.240 nan 0.000 0.477 26 R N 1.010 121.590 120.500 0.133 0.000 2.523 26 R HA 0.568 4.908 4.340 0.000 0.000 0.278 26 R C -1.979 174.362 176.300 0.068 0.000 1.150 26 R CA -0.667 55.532 56.100 0.164 0.000 0.987 26 R CB 1.260 31.610 30.300 0.084 0.000 1.232 26 R HN 0.332 nan 8.270 nan 0.000 0.424 27 L N 3.545 124.842 121.223 0.124 0.000 2.322 27 L HA 0.532 4.872 4.340 0.000 0.000 0.281 27 L C -0.212 176.515 176.870 -0.238 0.000 1.014 27 L CA -0.735 54.042 54.840 -0.105 0.000 0.815 27 L CB 2.109 44.148 42.059 -0.033 0.000 1.247 27 L HN 0.621 nan 8.230 nan 0.000 0.421 28 E N 2.306 122.221 120.200 -0.476 0.000 2.235 28 E HA 0.731 5.081 4.350 0.000 0.000 0.265 28 E C -1.622 174.548 176.600 -0.718 0.000 0.940 28 E CA -0.555 55.626 56.400 -0.364 0.000 0.819 28 E CB 2.362 31.966 29.700 -0.161 0.000 1.206 28 E HN 0.216 nan 8.360 nan 0.000 0.409 29 F N 0.042 120.045 119.950 0.088 0.000 2.641 29 F HA 0.489 5.016 4.527 0.000 0.000 0.308 29 F C -0.397 175.451 175.800 0.080 0.000 1.105 29 F CA -0.858 57.199 58.000 0.096 0.000 0.964 29 F CB 1.857 40.947 39.000 0.150 0.000 1.294 29 F HN 0.123 nan 8.300 nan 0.000 0.442 30 R N 1.313 121.956 120.500 0.238 0.000 2.651 30 R HA 0.814 5.154 4.340 0.000 0.000 0.278 30 R C -1.479 174.855 176.300 0.056 0.000 1.010 30 R CA -1.290 54.885 56.100 0.124 0.000 0.896 30 R CB 3.259 33.606 30.300 0.078 0.000 1.211 30 R HN 0.679 nan 8.270 nan 0.000 0.456 31 R N 1.017 121.497 120.500 -0.033 0.000 2.566 31 R HA 0.226 4.566 4.340 0.000 0.000 0.271 31 R C -1.728 174.419 176.300 -0.256 0.000 1.071 31 R CA -0.721 55.254 56.100 -0.207 0.000 0.915 31 R CB 0.981 31.005 30.300 -0.461 0.000 1.228 31 R HN 0.686 nan 8.270 nan 0.000 0.449 32 H N 2.707 121.544 119.070 -0.388 0.000 2.505 32 H HA 0.573 5.129 4.556 0.000 0.000 0.351 32 H C -1.253 173.689 175.328 -0.643 0.000 1.151 32 H CA 0.206 56.062 56.048 -0.319 0.000 1.339 32 H CB 0.553 30.197 29.762 -0.196 0.000 1.483 32 H HN 0.424 nan 8.280 nan 0.000 0.558 33 F N 1.509 121.005 119.950 -0.757 0.000 2.574 33 F HA 0.446 4.973 4.527 0.000 0.000 0.313 33 F C -0.384 175.067 175.800 -0.581 0.000 1.130 33 F CA -0.856 56.837 58.000 -0.511 0.000 0.936 33 F CB 1.829 40.616 39.000 -0.355 0.000 1.219 33 F HN 0.722 nan 8.300 nan 0.000 0.445 34 A N 3.041 125.776 122.820 -0.142 0.000 2.807 34 A HA 0.787 5.107 4.320 0.000 0.000 0.307 34 A C -0.191 177.382 177.584 -0.019 0.000 1.532 34 A CA 0.495 52.490 52.037 -0.070 0.000 1.215 34 A CB -0.765 18.239 19.000 0.005 0.000 1.127 34 A HN 1.234 nan 8.150 nan 0.000 0.543 35 A N 1.208 124.009 122.820 -0.032 0.000 2.550 35 A HA 0.625 4.946 4.320 0.000 0.000 0.295 35 A C -0.065 177.510 177.584 -0.016 0.000 1.001 35 A CA -0.070 51.955 52.037 -0.019 0.000 0.660 35 A CB -0.329 18.651 19.000 -0.034 0.000 1.308 35 A HN 1.577 nan 8.150 nan 0.000 0.426 36 T N 0.479 115.031 114.554 -0.004 0.000 2.919 36 T HA 0.463 4.813 4.350 0.000 0.000 0.302 36 T C -1.032 173.674 174.700 0.010 0.000 1.031 36 T CA -0.467 61.638 62.100 0.008 0.000 1.127 36 T CB 0.835 69.710 68.868 0.011 0.000 0.952 36 T HN 0.447 nan 8.240 nan 0.000 0.540 37 P HA -0.145 nan 4.420 nan 0.000 0.220 37 P C 0.879 178.221 177.300 0.069 0.000 1.144 37 P CA 1.123 64.253 63.100 0.050 0.000 0.800 37 P CB 0.234 31.977 31.700 0.072 0.000 0.772 38 E N 0.236 120.461 120.200 0.041 0.000 2.106 38 E HA -0.156 4.194 4.350 0.000 0.000 0.192 38 E C 2.377 179.029 176.600 0.087 0.000 0.984 38 E CA 1.252 57.680 56.400 0.046 0.000 0.806 38 E CB -0.746 28.961 29.700 0.012 0.000 0.750 38 E HN 0.456 nan 8.360 nan 0.000 0.458 39 Q N -0.338 119.485 119.800 0.038 0.000 2.083 39 Q HA -0.051 4.290 4.340 0.000 0.000 0.198 39 Q C 1.961 177.944 176.000 -0.030 0.000 0.969 39 Q CA 0.712 56.520 55.803 0.008 0.000 0.838 39 Q CB -0.128 28.599 28.738 -0.018 0.000 0.900 39 Q HN 0.167 nan 8.270 nan 0.000 0.436 40 L N 0.485 121.675 121.223 -0.056 0.000 2.275 40 L HA -0.115 4.225 4.340 0.000 0.000 0.215 40 L C 1.631 178.454 176.870 -0.078 0.000 1.119 40 L CA 1.472 56.211 54.840 -0.169 0.000 0.790 40 L CB -0.491 41.449 42.059 -0.199 0.000 0.919 40 L HN 0.438 nan 8.230 nan 0.000 0.443 41 W N -0.186 121.036 121.300 -0.130 0.000 2.480 41 W HA -0.048 4.612 4.660 0.000 0.000 0.299 41 W C 2.070 178.531 176.519 -0.096 0.000 1.187 41 W CA 1.234 58.520 57.345 -0.098 0.000 1.347 41 W CB -0.173 29.244 29.460 -0.072 0.000 1.121 41 W HN 0.256 nan 8.180 nan 0.000 0.533 42 A N 0.973 123.859 122.820 0.109 0.000 2.070 42 A HA -0.016 4.304 4.320 0.000 0.000 0.220 42 A C 2.088 179.619 177.584 -0.090 0.000 1.159 42 A CA 2.194 54.239 52.037 0.014 0.000 0.656 42 A CB -1.001 18.040 19.000 0.069 0.000 0.800 42 A HN 0.289 nan 8.150 nan 0.000 0.453 43 A N -0.710 122.046 122.820 -0.107 0.000 1.975 43 A HA 0.230 4.550 4.320 0.000 0.000 0.215 43 A C 1.938 179.524 177.584 0.002 0.000 1.170 43 A CA 0.960 52.954 52.037 -0.072 0.000 0.656 43 A CB -0.315 18.541 19.000 -0.239 0.000 0.821 43 A HN 0.424 nan 8.150 nan 0.000 0.449 44 L N -0.193 120.915 121.223 -0.192 0.000 2.492 44 L HA 0.009 4.349 4.340 0.000 0.000 0.223 44 L C 1.968 178.470 176.870 -0.612 0.000 1.132 44 L CA 1.433 56.154 54.840 -0.197 0.000 0.850 44 L CB 0.124 42.033 42.059 -0.251 0.000 0.966 44 L HN 0.610 nan 8.230 nan 0.000 0.454 45 T N -6.167 107.947 114.554 -0.733 0.000 3.144 45 T HA 0.110 4.460 4.350 0.000 0.000 0.290 45 T C 0.467 174.802 174.700 -0.609 0.000 0.966 45 T CA -0.265 61.215 62.100 -1.034 0.000 0.907 45 T CB 0.369 68.624 68.868 -1.022 0.000 1.152 45 T HN -0.004 nan 8.240 nan 0.000 0.532 46 S N 1.878 117.366 115.700 -0.354 0.000 2.462 46 S HA 0.504 4.974 4.470 0.000 0.000 0.294 46 S C -2.030 172.488 174.600 -0.138 0.000 1.144 46 S CA -1.544 56.556 58.200 -0.165 0.000 1.088 46 S CB 1.522 64.678 63.200 -0.073 0.000 1.009 46 S HN -0.030 nan 8.310 nan 0.000 0.484 47 P HA 0.066 nan 4.420 nan 0.000 0.222 47 P C 0.874 178.140 177.300 -0.058 0.000 1.147 47 P CA 0.767 63.831 63.100 -0.060 0.000 0.790 47 P CB 0.135 31.821 31.700 -0.023 0.000 0.780 48 A N -1.711 121.086 122.820 -0.037 0.000 2.123 48 A HA 0.010 4.330 4.320 0.000 0.000 0.214 48 A C 1.663 179.245 177.584 -0.003 0.000 1.152 48 A CA 1.094 53.118 52.037 -0.021 0.000 0.728 48 A CB -0.837 18.158 19.000 -0.008 0.000 0.814 48 A HN 0.081 nan 8.150 nan 0.000 0.464 49 L N -1.377 119.851 121.223 0.007 0.000 2.425 49 L HA 0.271 4.611 4.340 0.000 0.000 0.215 49 L C 2.071 179.008 176.870 0.111 0.000 1.065 49 L CA 0.710 55.598 54.840 0.081 0.000 0.842 49 L CB -0.797 41.322 42.059 0.100 0.000 1.033 49 L HN 0.247 nan 8.230 nan 0.000 0.474 50 L N 0.413 121.622 121.223 -0.023 0.000 2.081 50 L HA -0.197 4.143 4.340 0.000 0.000 0.212 50 L C -0.517 176.141 176.870 -0.353 0.000 1.080 50 L CA 1.648 56.335 54.840 -0.255 0.000 0.754 50 L CB -1.265 40.627 42.059 -0.280 0.000 0.893 50 L HN 0.243 nan 8.230 nan 0.000 0.433 51 P HA -0.048 nan 4.420 nan 0.000 0.237 51 P C 0.824 178.155 177.300 0.053 0.000 1.178 51 P CA 0.930 63.985 63.100 -0.076 0.000 0.766 51 P CB 0.095 31.732 31.700 -0.105 0.000 0.876 52 A N -1.209 121.675 122.820 0.107 0.000 2.178 52 A HA 0.028 4.348 4.320 0.000 0.000 0.211 52 A C 1.436 179.300 177.584 0.466 0.000 1.157 52 A CA 0.417 52.597 52.037 0.239 0.000 0.780 52 A CB -0.925 18.205 19.000 0.218 0.000 0.828 52 A HN 0.417 nan 8.150 nan 0.000 0.476 53 W N -3.407 118.082 121.300 0.314 0.000 2.804 53 W HA 0.325 4.985 4.660 0.000 0.000 0.205 53 W C -0.495 176.096 176.519 0.120 0.000 0.994 53 W CA -0.193 57.294 57.345 0.236 0.000 1.269 53 W CB -0.245 29.307 29.460 0.154 0.000 0.761 53 W HN 0.086 nan 8.180 nan 0.000 0.745 54 L N 4.430 125.181 121.223 -0.786 0.000 2.375 54 L HA 0.399 4.739 4.340 0.000 0.000 0.276 54 L C -0.877 176.058 176.870 0.108 0.000 1.162 54 L CA -0.488 53.923 54.840 -0.715 0.000 0.991 54 L CB -1.273 40.059 42.059 -1.212 0.000 1.315 54 L HN 0.072 nan 8.230 nan 0.000 0.431 55 F N 1.934 121.967 119.950 0.138 0.000 2.807 55 F HA 0.865 5.392 4.527 0.000 0.000 0.316 55 F C -0.963 174.933 175.800 0.160 0.000 1.162 55 F CA -0.858 57.294 58.000 0.252 0.000 0.910 55 F CB 0.285 39.467 39.000 0.304 0.000 1.314 55 F HN 0.245 nan 8.300 nan 0.000 0.454 56 A N 1.018 124.041 122.820 0.338 0.000 2.313 56 A HA 0.765 5.085 4.320 0.000 0.000 0.323 56 A C -0.526 177.364 177.584 0.510 0.000 1.133 56 A CA -1.273 50.894 52.037 0.217 0.000 0.847 56 A CB 1.154 20.135 19.000 -0.032 0.000 1.308 56 A HN 0.975 nan 8.150 nan 0.000 0.475 57 R N 0.124 120.841 120.500 0.361 0.000 2.513 57 R HA 0.274 4.614 4.340 0.000 0.000 0.333 57 R C 1.141 177.663 176.300 0.371 0.000 0.925 57 R CA 1.692 58.000 56.100 0.347 0.000 1.072 57 R CB -0.611 29.823 30.300 0.224 0.000 0.914 57 R HN 1.840 nan 8.270 nan 0.000 0.408 58 G N 3.627 112.596 108.800 0.281 0.000 2.143 58 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 58 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 58 G C -0.639 174.263 174.900 0.004 0.000 0.981 58 G CA 0.182 45.347 45.100 0.108 0.000 0.665 58 G HN 0.705 nan 8.290 nan 0.000 0.528 59 W N 1.590 122.980 121.300 0.150 0.000 1.809 59 W HA 0.453 5.113 4.660 0.000 0.000 0.298 59 W C -1.780 174.915 176.519 0.293 0.000 0.905 59 W CA -1.962 55.495 57.345 0.187 0.000 1.872 59 W CB 0.914 30.456 29.460 0.137 0.000 2.092 59 W HN 0.042 nan 8.180 nan 0.000 0.403 63 E N -0.262 119.799 120.200 -0.231 0.000 2.275 63 E HA 0.589 4.940 4.350 0.000 0.000 0.270 63 E C -1.979 174.458 176.600 -0.272 0.000 0.882 63 E CA -0.838 55.440 56.400 -0.204 0.000 0.758 63 E CB 2.459 32.063 29.700 -0.160 0.000 1.195 63 E HN 0.345 nan 8.360 nan 0.000 0.419 64 C N 5.159 124.338 119.300 -0.201 0.000 2.679 64 C HA 0.465 4.925 4.460 0.000 0.000 0.354 64 C C -1.324 173.603 174.990 -0.105 0.000 1.067 64 C CA -0.294 58.613 59.018 -0.185 0.000 1.317 64 C CB 0.186 27.812 27.740 -0.190 0.000 1.843 64 C HN 0.492 nan 8.230 nan 0.000 0.459 65 V N 5.947 125.801 119.914 -0.101 0.000 2.417 65 V HA 0.621 4.741 4.120 0.000 0.000 0.291 65 V C -0.552 175.512 176.094 -0.051 0.000 1.024 65 V CA -0.304 61.952 62.300 -0.074 0.000 0.861 65 V CB 1.588 33.347 31.823 -0.107 0.000 0.985 65 V HN 0.749 nan 8.190 nan 0.000 0.436 66 F N 3.673 123.523 119.950 -0.166 0.000 2.787 66 F HA 0.451 4.978 4.527 0.000 0.000 0.340 66 F C -0.202 175.483 175.800 -0.191 0.000 1.232 66 F CA -0.366 57.513 58.000 -0.201 0.000 1.051 66 F CB 1.553 40.426 39.000 -0.210 0.000 1.330 66 F HN 0.522 nan 8.300 nan 0.000 0.522 67 E N 7.445 127.555 120.200 -0.149 0.000 2.101 67 E HA 0.249 4.599 4.350 0.000 0.000 0.260 67 E C -2.434 173.986 176.600 -0.301 0.000 0.897 67 E CA -2.045 54.222 56.400 -0.221 0.000 0.744 67 E CB 1.156 30.591 29.700 -0.441 0.000 1.140 67 E HN 0.228 nan 8.360 nan 0.000 0.419 68 P HA -0.011 nan 4.420 nan 0.000 0.235 68 P C -1.333 176.092 177.300 0.209 0.000 1.765 68 P CA 0.159 63.361 63.100 0.170 0.000 1.034 68 P CB -0.387 31.461 31.700 0.247 0.000 1.984 69 H N -1.709 117.445 119.070 0.140 0.000 3.042 69 H HA 0.405 4.961 4.556 0.000 0.000 0.346 69 H C -0.682 174.687 175.328 0.068 0.000 1.294 69 H CA -1.352 54.762 56.048 0.110 0.000 1.141 69 H CB 0.648 30.461 29.762 0.085 0.000 1.872 69 H HN -0.167 nan 8.280 nan 0.000 0.541 70 K N 0.614 121.183 120.400 0.282 0.000 2.466 70 K HA 0.237 4.557 4.320 0.000 0.000 0.278 70 K C 0.932 177.662 176.600 0.217 0.000 1.048 70 K CA 1.630 58.026 56.287 0.183 0.000 1.088 70 K CB -0.479 32.091 32.500 0.118 0.000 0.884 70 K HN 1.107 nan 8.250 nan 0.000 0.478 71 G N 2.569 111.439 108.800 0.117 0.000 2.179 71 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 71 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 71 G C 0.419 175.352 174.900 0.055 0.000 0.977 71 G CA -0.035 45.115 45.100 0.084 0.000 0.641 71 G HN 0.948 nan 8.290 nan 0.000 0.533 72 G N -0.374 108.413 108.800 -0.022 0.000 2.544 72 G HA2 0.579 4.540 3.960 0.000 0.000 0.242 72 G HA3 0.579 4.540 3.960 0.000 0.000 0.242 72 G C 0.138 174.891 174.900 -0.245 0.000 1.247 72 G CA 0.243 45.189 45.100 -0.257 0.000 0.840 72 G HN 1.180 nan 8.290 nan 0.000 0.578 73 L N 1.224 122.314 121.223 -0.222 0.000 2.375 73 L HA 0.689 5.029 4.340 0.000 0.000 0.271 73 L C -0.287 176.364 176.870 -0.364 0.000 1.107 73 L CA -0.415 54.286 54.840 -0.231 0.000 0.806 73 L CB 0.966 42.938 42.059 -0.146 0.000 1.146 73 L HN 0.407 nan 8.230 nan 0.000 0.447 74 I N 4.311 124.643 120.570 -0.397 0.000 2.466 74 I HA 0.511 4.681 4.170 0.000 0.000 0.289 74 I C -0.855 175.070 176.117 -0.322 0.000 1.026 74 I CA -0.736 60.246 61.300 -0.530 0.000 1.078 74 I CB 1.702 39.256 38.000 -0.745 0.000 1.249 74 I HN 0.577 nan 8.210 nan 0.000 0.429 75 R N 5.618 125.961 120.500 -0.262 0.000 2.531 75 R HA 0.444 4.784 4.340 0.000 0.000 0.293 75 R C -1.795 174.368 176.300 -0.229 0.000 1.124 75 R CA -0.515 55.462 56.100 -0.205 0.000 0.945 75 R CB 1.177 31.383 30.300 -0.157 0.000 1.195 75 R HN 0.592 nan 8.270 nan 0.000 0.433 76 Q N 2.606 122.239 119.800 -0.278 0.000 2.340 76 Q HA 0.673 5.013 4.340 0.000 0.000 0.268 76 Q C -1.071 174.617 176.000 -0.520 0.000 1.031 76 Q CA -1.258 54.249 55.803 -0.494 0.000 0.804 76 Q CB 3.222 31.566 28.738 -0.657 0.000 1.286 76 Q HN 0.315 nan 8.270 nan 0.000 0.448 77 V N 1.917 121.483 119.914 -0.580 0.000 2.709 77 V HA 0.502 4.622 4.120 0.000 0.000 0.308 77 V C -1.000 174.918 176.094 -0.294 0.000 1.062 77 V CA -0.791 61.359 62.300 -0.250 0.000 0.901 77 V CB 1.722 33.486 31.823 -0.099 0.000 1.003 77 V HN 0.696 nan 8.190 nan 0.000 0.425 78 W N 1.549 122.934 121.300 0.141 0.000 2.666 78 W HA 0.580 5.240 4.660 0.000 0.000 0.334 78 W C -0.421 176.275 176.519 0.294 0.000 1.051 78 W CA -0.582 56.901 57.345 0.230 0.000 1.224 78 W CB 2.474 32.131 29.460 0.328 0.000 1.405 78 W HN 0.352 nan 8.180 nan 0.000 0.513 79 T N 1.780 116.564 114.554 0.383 0.000 2.786 79 T HA 0.510 4.860 4.350 0.000 0.000 0.283 79 T C 0.430 175.037 174.700 -0.156 0.000 0.992 79 T CA -0.290 61.885 62.100 0.125 0.000 0.954 79 T CB 1.828 70.706 68.868 0.016 0.000 0.934 79 T HN 0.556 nan 8.240 nan 0.000 0.440 80 G N 3.135 111.520 108.800 -0.691 0.000 3.008 80 G HA2 0.675 4.635 3.960 0.000 0.000 0.181 80 G HA3 0.675 4.635 3.960 0.000 0.000 0.181 80 G C -2.686 171.749 174.900 -0.775 0.000 1.309 80 G CA -1.690 42.559 45.100 -1.419 0.000 1.009 80 G HN 0.409 nan 8.290 nan 0.000 0.584 81 P HA 0.089 nan 4.420 nan 0.000 0.264 81 P C -0.308 176.852 177.300 -0.233 0.000 1.179 81 P CA 0.576 63.474 63.100 -0.336 0.000 0.763 81 P CB 0.345 31.904 31.700 -0.236 0.000 0.806 82 E N 1.772 121.883 120.200 -0.148 0.000 2.971 82 E HA -0.291 4.059 4.350 0.000 0.000 0.271 82 E C 1.022 177.567 176.600 -0.092 0.000 1.053 82 E CA 1.471 57.814 56.400 -0.096 0.000 0.817 82 E CB -2.269 27.393 29.700 -0.064 0.000 1.410 82 E HN 0.972 nan 8.360 nan 0.000 0.445 83 G N 0.587 109.310 108.800 -0.129 0.000 2.143 83 G HA2 -0.394 3.566 3.960 0.000 0.000 0.248 83 G HA3 -0.394 3.566 3.960 0.000 0.000 0.248 83 G C 0.225 175.088 174.900 -0.063 0.000 0.991 83 G CA 0.535 45.579 45.100 -0.093 0.000 0.689 83 G HN 0.425 nan 8.290 nan 0.000 0.522 84 R N 0.731 121.177 120.500 -0.090 0.000 2.389 84 R HA 0.504 4.845 4.340 0.000 0.000 0.295 84 R C 0.649 177.016 176.300 0.111 0.000 1.075 84 R CA 0.248 56.358 56.100 0.017 0.000 1.005 84 R CB 0.335 30.667 30.300 0.053 0.000 0.987 84 R HN 0.388 nan 8.270 nan 0.000 0.452 85 T N 0.045 114.715 114.554 0.195 0.000 2.912 85 T HA 0.498 4.848 4.350 0.000 0.000 0.280 85 T C -0.115 174.830 174.700 0.408 0.000 0.989 85 T CA -1.087 61.193 62.100 0.299 0.000 0.995 85 T CB 1.743 70.723 68.868 0.186 0.000 1.077 85 T HN 0.734 nan 8.240 nan 0.000 0.531 86 R N -0.145 120.635 120.500 0.466 0.000 2.510 86 R HA 0.615 4.955 4.340 0.000 0.000 0.287 86 R C -0.834 175.773 176.300 0.512 0.000 1.084 86 R CA -0.421 55.926 56.100 0.411 0.000 0.934 86 R CB 1.396 31.855 30.300 0.265 0.000 1.201 86 R HN 1.146 nan 8.270 nan 0.000 0.431 87 G N 3.044 112.078 108.800 0.389 0.000 2.690 87 G HA2 0.609 4.569 3.960 0.000 0.000 0.291 87 G HA3 0.609 4.569 3.960 0.000 0.000 0.291 87 G C -1.859 173.098 174.900 0.096 0.000 1.403 87 G CA -0.743 44.527 45.100 0.283 0.000 0.864 87 G HN 0.574 nan 8.290 nan 0.000 0.480 88 L N -1.736 119.444 121.223 -0.071 0.000 2.376 88 L HA 1.001 5.341 4.340 0.000 0.000 0.258 88 L C -0.350 176.406 176.870 -0.191 0.000 1.013 88 L CA -0.830 53.834 54.840 -0.293 0.000 0.822 88 L CB 1.851 43.493 42.059 -0.695 0.000 1.388 88 L HN 0.540 nan 8.230 nan 0.000 0.413 89 T N -0.207 114.245 114.554 -0.170 0.000 2.903 89 T HA 0.963 5.313 4.350 0.000 0.000 0.299 89 T C -0.253 174.369 174.700 -0.131 0.000 1.093 89 T CA -0.298 61.717 62.100 -0.142 0.000 1.002 89 T CB 1.754 70.566 68.868 -0.095 0.000 1.127 89 T HN 1.212 nan 8.240 nan 0.000 0.488 90 G N 0.454 109.162 108.800 -0.152 0.000 2.600 90 G HA2 0.659 4.619 3.960 0.000 0.000 0.293 90 G HA3 0.659 4.619 3.960 0.000 0.000 0.293 90 G C -2.109 172.704 174.900 -0.145 0.000 1.408 90 G CA -0.881 44.150 45.100 -0.114 0.000 0.782 90 G HN 0.574 nan 8.290 nan 0.000 0.482 91 R N -0.406 120.040 120.500 -0.089 0.000 2.532 91 R HA 0.609 4.949 4.340 0.000 0.000 0.297 91 R C -0.467 175.800 176.300 -0.054 0.000 0.984 91 R CA -0.592 55.453 56.100 -0.091 0.000 0.884 91 R CB 1.685 31.959 30.300 -0.044 0.000 1.182 91 R HN 0.448 nan 8.270 nan 0.000 0.442 92 V N 6.251 126.101 119.914 -0.105 0.000 2.655 92 V HA 0.018 4.138 4.120 0.000 0.000 0.300 92 V C 1.207 177.319 176.094 0.031 0.000 1.044 92 V CA 0.180 62.466 62.300 -0.025 0.000 1.095 92 V CB 0.798 32.572 31.823 -0.081 0.000 0.952 92 V HN 0.686 nan 8.190 nan 0.000 0.485 93 I N 4.798 125.409 120.570 0.067 0.000 2.729 93 I HA 0.203 4.373 4.170 0.000 0.000 0.256 93 I C 0.250 176.413 176.117 0.077 0.000 1.115 93 I CA 1.169 62.504 61.300 0.059 0.000 1.446 93 I CB -0.142 37.888 38.000 0.049 0.000 1.176 93 I HN 0.590 nan 8.210 nan 0.000 0.446 94 L N -1.352 119.933 121.223 0.103 0.000 2.505 94 L HA 0.886 5.227 4.340 0.000 0.000 0.259 94 L C -1.172 175.798 176.870 0.167 0.000 0.952 94 L CA -0.908 54.002 54.840 0.117 0.000 0.840 94 L CB 1.930 44.046 42.059 0.095 0.000 1.358 94 L HN -0.052 nan 8.230 nan 0.000 0.409 95 A N 2.109 125.039 122.820 0.184 0.000 2.357 95 A HA 0.791 5.111 4.320 0.000 0.000 0.295 95 A C -0.781 176.893 177.584 0.150 0.000 1.121 95 A CA -0.320 51.880 52.037 0.272 0.000 0.742 95 A CB 0.886 20.096 19.000 0.351 0.000 1.181 95 A HN 0.789 nan 8.150 nan 0.000 0.454 96 E N 4.086 124.321 120.200 0.057 0.000 2.546 96 E HA 0.250 4.600 4.350 0.000 0.000 0.227 96 E C -2.638 173.553 176.600 -0.682 0.000 1.009 96 E CA -1.890 54.400 56.400 -0.184 0.000 0.813 96 E CB 1.581 31.247 29.700 -0.056 0.000 1.269 96 E HN 0.509 nan 8.360 nan 0.000 0.432 97 P HA 0.027 nan 4.420 nan 0.000 0.267 97 P C -2.176 174.406 177.300 -1.197 0.000 1.205 97 P CA -1.001 61.121 63.100 -1.630 0.000 0.765 97 P CB 1.204 32.209 31.700 -1.159 0.000 0.828 98 P HA 0.046 nan 4.420 nan 0.000 0.275 98 P C 0.871 177.775 177.300 -0.661 0.000 1.310 98 P CA 0.628 62.982 63.100 -1.243 0.000 0.904 98 P CB 0.061 31.377 31.700 -0.641 0.000 1.381 99 H N -0.558 118.367 119.070 -0.241 0.000 2.535 99 H HA 0.292 4.848 4.556 0.000 0.000 0.273 99 H C 0.747 176.144 175.328 0.115 0.000 0.983 99 H CA 0.238 56.281 56.048 -0.008 0.000 1.238 99 H CB 0.482 30.228 29.762 -0.026 0.000 1.412 99 H HN 0.101 nan 8.280 nan 0.000 0.562 100 R N 0.195 120.789 120.500 0.156 0.000 2.604 100 R HA 0.499 4.839 4.340 0.000 0.000 0.270 100 R C -2.170 174.373 176.300 0.404 0.000 1.052 100 R CA -0.756 55.513 56.100 0.280 0.000 0.902 100 R CB 2.259 32.678 30.300 0.199 0.000 1.233 100 R HN 0.151 nan 8.270 nan 0.000 0.455 101 L N 5.042 126.492 121.223 0.378 0.000 2.526 101 L HA 0.604 4.944 4.340 0.000 0.000 0.263 101 L C -1.787 175.220 176.870 0.229 0.000 0.943 101 L CA -0.395 54.656 54.840 0.351 0.000 0.859 101 L CB 1.949 44.210 42.059 0.336 0.000 1.313 101 L HN 0.613 nan 8.230 nan 0.000 0.406 102 I N 5.067 125.748 120.570 0.185 0.000 2.465 102 I HA 0.552 4.722 4.170 0.000 0.000 0.291 102 I C -0.922 175.261 176.117 0.110 0.000 1.014 102 I CA -0.580 60.773 61.300 0.089 0.000 1.093 102 I CB 1.705 39.744 38.000 0.064 0.000 1.267 102 I HN 0.682 nan 8.210 nan 0.000 0.431 103 H N 2.642 121.726 119.070 0.023 0.000 3.008 103 H HA 0.547 5.104 4.556 0.000 0.000 0.354 103 H C -1.388 173.918 175.328 -0.038 0.000 1.252 103 H CA -0.928 55.102 56.048 -0.031 0.000 1.117 103 H CB 1.549 31.257 29.762 -0.091 0.000 1.857 103 H HN 0.519 nan 8.280 nan 0.000 0.547 104 S N 0.796 116.552 115.700 0.094 0.000 2.646 104 S HA 0.500 4.970 4.470 0.000 0.000 0.276 104 S C -0.245 174.419 174.600 0.108 0.000 1.222 104 S CA -0.824 57.392 58.200 0.028 0.000 1.014 104 S CB 2.074 65.278 63.200 0.006 0.000 0.991 104 S HN 0.693 nan 8.310 nan 0.000 0.533 105 E N -0.129 120.092 120.200 0.035 0.000 2.331 105 E HA 0.590 4.941 4.350 0.000 0.000 0.275 105 E C -1.947 174.655 176.600 0.004 0.000 0.895 105 E CA -0.707 55.706 56.400 0.023 0.000 0.753 105 E CB 2.169 31.904 29.700 0.057 0.000 1.216 105 E HN 0.521 nan 8.360 nan 0.000 0.434 106 L N 3.257 124.455 121.223 -0.042 0.000 2.611 106 L HA 0.370 4.710 4.340 0.000 0.000 0.263 106 L C -1.832 175.041 176.870 0.005 0.000 0.969 106 L CA -0.193 54.664 54.840 0.029 0.000 0.894 106 L CB 0.522 42.592 42.059 0.019 0.000 1.229 106 L HN 0.496 nan 8.230 nan 0.000 0.416 107 Y N 1.492 121.816 120.300 0.041 0.000 2.803 107 Y HA 0.510 5.060 4.550 0.000 0.000 0.427 107 Y C 0.592 176.514 175.900 0.036 0.000 1.339 107 Y CA -0.128 58.001 58.100 0.048 0.000 1.702 107 Y CB 0.325 38.805 38.460 0.033 0.000 1.659 107 Y HN 0.537 nan 8.280 nan 0.000 0.721 108 D N -0.870 119.679 120.400 0.249 0.000 2.529 108 D HA 0.198 4.838 4.640 0.000 0.000 0.273 108 D C -0.402 175.951 176.300 0.089 0.000 1.197 108 D CA -0.488 53.592 54.000 0.133 0.000 1.070 108 D CB 0.352 41.221 40.800 0.115 0.000 1.134 108 D HN 0.224 nan 8.370 nan 0.000 0.590 116 T N 0.924 115.435 114.554 -0.072 0.000 2.897 116 T HA 0.709 5.059 4.350 0.000 0.000 0.278 116 T C -0.325 174.282 174.700 -0.154 0.000 0.981 116 T CA -0.830 61.148 62.100 -0.204 0.000 0.973 116 T CB 1.352 69.990 68.868 -0.382 0.000 1.092 116 T HN 0.283 nan 8.240 nan 0.000 0.543 117 L N 1.376 122.483 121.223 -0.193 0.000 2.376 117 L HA 0.674 5.014 4.340 0.000 0.000 0.275 117 L C -1.253 175.508 176.870 -0.181 0.000 0.987 117 L CA -0.694 54.056 54.840 -0.150 0.000 0.828 117 L CB 1.840 43.844 42.059 -0.092 0.000 1.249 117 L HN 0.651 nan 8.230 nan 0.000 0.409 118 V N 3.742 123.493 119.914 -0.272 0.000 2.370 118 V HA 0.570 4.690 4.120 0.000 0.000 0.283 118 V C -0.044 175.925 176.094 -0.208 0.000 1.023 118 V CA -0.355 61.777 62.300 -0.281 0.000 0.857 118 V CB 1.656 33.184 31.823 -0.492 0.000 0.985 118 V HN 0.847 nan 8.190 nan 0.000 0.443 119 T N 6.558 121.084 114.554 -0.046 0.000 2.823 119 T HA 0.723 5.073 4.350 0.000 0.000 0.279 119 T C -0.497 174.259 174.700 0.093 0.000 0.998 119 T CA -0.439 61.679 62.100 0.030 0.000 0.994 119 T CB 1.288 70.185 68.868 0.049 0.000 0.960 119 T HN 0.356 nan 8.240 nan 0.000 0.448 120 L N 2.915 124.219 121.223 0.135 0.000 2.372 120 L HA 0.523 4.863 4.340 0.000 0.000 0.274 120 L C -0.363 176.625 176.870 0.196 0.000 0.988 120 L CA -0.725 54.218 54.840 0.172 0.000 0.833 120 L CB 1.994 44.163 42.059 0.184 0.000 1.236 120 L HN 0.530 nan 8.230 nan 0.000 0.410 121 Q N 2.995 122.899 119.800 0.172 0.000 2.331 121 Q HA 0.625 4.965 4.340 0.000 0.000 0.267 121 Q C -1.537 174.561 176.000 0.164 0.000 1.006 121 Q CA -0.557 55.349 55.803 0.171 0.000 0.818 121 Q CB 1.934 30.750 28.738 0.130 0.000 1.276 121 Q HN 0.448 nan 8.270 nan 0.000 0.450 122 L N 5.395 126.730 121.223 0.187 0.000 2.324 122 L HA 0.432 4.772 4.340 0.000 0.000 0.274 122 L C -1.179 175.771 176.870 0.133 0.000 1.012 122 L CA -0.245 54.690 54.840 0.159 0.000 0.859 122 L CB 0.928 43.099 42.059 0.185 0.000 1.224 122 L HN 0.540 nan 8.230 nan 0.000 0.429 123 L N 1.727 123.010 121.223 0.100 0.000 2.313 123 L HA 0.785 5.125 4.340 0.000 0.000 0.283 123 L C -2.500 174.410 176.870 0.067 0.000 1.013 123 L CA -2.018 52.864 54.840 0.070 0.000 0.816 123 L CB 0.997 43.088 42.059 0.054 0.000 1.236 123 L HN 0.234 nan 8.230 nan 0.000 0.419 124 P HA 0.181 nan 4.420 nan 0.000 0.267 124 P C -0.650 176.687 177.300 0.061 0.000 1.205 124 P CA 0.057 63.190 63.100 0.055 0.000 0.765 124 P CB 1.266 32.988 31.700 0.037 0.000 0.828 125 V N 1.139 121.108 119.914 0.093 0.000 3.102 125 V HA 0.536 4.656 4.120 0.000 0.000 0.312 125 V C 0.408 176.564 176.094 0.103 0.000 1.135 125 V CA -0.903 61.453 62.300 0.093 0.000 1.022 125 V CB 1.758 33.655 31.823 0.124 0.000 1.056 125 V HN 0.469 nan 8.190 nan 0.000 0.436 126 E N 0.691 120.922 120.200 0.051 0.000 2.383 126 E HA 0.439 4.790 4.350 0.000 0.000 0.257 126 E C 1.147 177.784 176.600 0.062 0.000 1.079 126 E CA 0.717 57.138 56.400 0.036 0.000 0.934 126 E CB -0.220 29.479 29.700 -0.003 0.000 0.978 126 E HN 1.877 nan 8.360 nan 0.000 0.462 127 G N 0.748 109.616 108.800 0.115 0.000 2.617 127 G HA2 0.230 4.191 3.960 0.000 0.000 0.197 127 G HA3 0.230 4.191 3.960 0.000 0.000 0.197 127 G C 0.957 175.982 174.900 0.209 0.000 1.017 127 G CA 0.889 46.097 45.100 0.181 0.000 0.713 127 G HN 1.966 nan 8.290 nan 0.000 0.481 128 G N -1.490 107.432 108.800 0.203 0.000 2.528 128 G HA2 0.524 4.484 3.960 0.000 0.000 0.078 128 G HA3 0.524 4.484 3.960 0.000 0.000 0.078 128 G C -0.752 174.174 174.900 0.043 0.000 1.008 128 G CA 1.111 46.236 45.100 0.042 0.000 1.309 128 G HN 1.160 nan 8.290 nan 0.000 0.564 129 T N 0.579 115.094 114.554 -0.065 0.000 2.916 129 T HA 0.613 4.963 4.350 0.000 0.000 0.305 129 T C -1.472 173.249 174.700 0.036 0.000 1.119 129 T CA -0.442 61.669 62.100 0.017 0.000 1.008 129 T CB 2.650 71.530 68.868 0.020 0.000 1.129 129 T HN 0.518 nan 8.240 nan 0.000 0.480 130 E N 1.689 121.954 120.200 0.109 0.000 2.183 130 E HA 0.577 4.927 4.350 0.000 0.000 0.271 130 E C -1.505 175.164 176.600 0.114 0.000 0.919 130 E CA -0.815 55.660 56.400 0.126 0.000 0.781 130 E CB 1.149 30.924 29.700 0.125 0.000 1.140 130 E HN 0.315 nan 8.360 nan 0.000 0.402 131 L N 4.022 125.316 121.223 0.118 0.000 2.298 131 L HA 0.640 4.980 4.340 0.000 0.000 0.284 131 L C -0.888 176.046 176.870 0.108 0.000 1.013 131 L CA -0.112 54.795 54.840 0.112 0.000 0.824 131 L CB 1.028 43.154 42.059 0.111 0.000 1.221 131 L HN 0.654 nan 8.230 nan 0.000 0.418 135 V N 2.442 122.444 119.914 0.147 0.000 2.488 135 V HA 0.433 4.553 4.120 0.000 0.000 0.293 135 V C -1.279 174.792 176.094 -0.039 0.000 1.027 135 V CA -0.533 61.783 62.300 0.028 0.000 0.862 135 V CB 1.655 33.557 31.823 0.132 0.000 1.008 135 V HN 0.911 nan 8.190 nan 0.000 0.428 136 D N 3.894 124.190 120.400 -0.175 0.000 2.177 136 D HA 0.608 5.249 4.640 0.000 0.000 0.247 136 D C -0.757 175.361 176.300 -0.304 0.000 1.063 136 D CA -0.099 53.858 54.000 -0.072 0.000 0.867 136 D CB 1.171 41.959 40.800 -0.021 0.000 1.168 136 D HN 0.455 nan 8.370 nan 0.000 0.445 137 Y N 0.118 120.432 120.300 0.024 0.000 2.568 137 Y HA 0.506 5.056 4.550 0.000 0.000 0.327 137 Y C 1.358 177.270 175.900 0.020 0.000 1.163 137 Y CA -1.279 56.836 58.100 0.026 0.000 1.219 137 Y CB 1.341 39.815 38.460 0.024 0.000 1.308 137 Y HN 0.436 nan 8.280 nan 0.000 0.503 138 A N 0.166 123.077 122.820 0.151 0.000 1.872 138 A HA 0.017 4.337 4.320 0.000 0.000 0.214 138 A C 1.039 178.674 177.584 0.085 0.000 1.187 138 A CA 1.864 53.955 52.037 0.089 0.000 0.614 138 A CB -0.811 18.230 19.000 0.069 0.000 0.826 138 A HN 0.732 nan 8.150 nan 0.000 0.442 139 T N -5.861 108.751 114.554 0.097 0.000 2.910 139 T HA 0.570 4.920 4.350 0.000 0.000 0.287 139 T C -2.578 172.154 174.700 0.053 0.000 1.050 139 T CA -1.494 60.643 62.100 0.061 0.000 1.011 139 T CB 1.609 70.503 68.868 0.043 0.000 1.195 139 T HN -0.094 nan 8.240 nan 0.000 0.540 140 P HA 0.006 nan 4.420 nan 0.000 0.222 140 P C 1.452 178.737 177.300 -0.024 0.000 1.153 140 P CA 0.597 63.697 63.100 0.000 0.000 0.798 140 P CB 0.120 31.818 31.700 -0.003 0.000 0.796 141 E N -0.033 120.159 120.200 -0.012 0.000 2.216 141 E HA -0.021 4.329 4.350 0.000 0.000 0.192 141 E C 1.769 178.350 176.600 -0.032 0.000 0.988 141 E CA 1.044 57.430 56.400 -0.024 0.000 0.834 141 E CB -1.043 28.651 29.700 -0.010 0.000 0.772 141 E HN 0.121 nan 8.360 nan 0.000 0.479 142 A N 1.773 124.591 122.820 -0.003 0.000 2.014 142 A HA -0.053 4.267 4.320 0.000 0.000 0.218 142 A C 2.263 179.783 177.584 -0.107 0.000 1.163 142 A CA 0.941 52.991 52.037 0.022 0.000 0.652 142 A CB -0.348 18.728 19.000 0.127 0.000 0.808 142 A HN -0.010 nan 8.150 nan 0.000 0.449 143 R N -0.048 120.324 120.500 -0.214 0.000 2.246 143 R HA -0.024 4.317 4.340 0.000 0.000 0.199 143 R C 0.631 176.737 176.300 -0.324 0.000 0.984 143 R CA 0.931 56.711 56.100 -0.533 0.000 1.015 143 R CB -0.442 29.625 30.300 -0.388 0.000 0.930 143 R HN 0.459 nan 8.270 nan 0.000 0.475 144 D N 0.360 120.654 120.400 -0.177 0.000 2.085 144 D HA -0.024 4.616 4.640 0.000 0.000 0.199 144 D C 1.696 177.927 176.300 -0.115 0.000 0.981 144 D CA 1.681 55.608 54.000 -0.122 0.000 0.834 144 D CB -0.322 40.433 40.800 -0.076 0.000 0.992 144 D HN 0.153 nan 8.370 nan 0.000 0.457 145 A N 0.754 123.516 122.820 -0.096 0.000 1.997 145 A HA -0.200 4.120 4.320 0.000 0.000 0.221 145 A C 2.439 179.966 177.584 -0.095 0.000 1.172 145 A CA 1.698 53.688 52.037 -0.078 0.000 0.645 145 A CB -0.707 18.260 19.000 -0.055 0.000 0.813 145 A HN 0.195 nan 8.150 nan 0.000 0.454 146 V N -0.912 118.919 119.914 -0.140 0.000 2.649 146 V HA -0.063 4.057 4.120 0.000 0.000 0.248 146 V C 2.860 178.895 176.094 -0.098 0.000 1.054 146 V CA 1.387 63.610 62.300 -0.129 0.000 1.073 146 V CB -1.045 30.666 31.823 -0.186 0.000 0.699 146 V HN 0.584 nan 8.190 nan 0.000 0.463 147 A N 0.271 123.021 122.820 -0.118 0.000 2.121 147 A HA 0.106 4.427 4.320 0.000 0.000 0.218 147 A C 2.013 179.571 177.584 -0.044 0.000 1.154 147 A CA 1.448 53.445 52.037 -0.066 0.000 0.679 147 A CB -0.392 18.558 19.000 -0.084 0.000 0.795 147 A HN 0.578 nan 8.150 nan 0.000 0.458 148 A N -0.756 122.030 122.820 -0.056 0.000 2.411 148 A HA 0.522 4.842 4.320 0.000 0.000 0.251 148 A C 0.591 178.145 177.584 -0.051 0.000 1.317 148 A CA 0.053 52.062 52.037 -0.047 0.000 0.904 148 A CB -0.213 18.758 19.000 -0.048 0.000 0.993 148 A HN 0.193 nan 8.150 nan 0.000 0.504 149 S N 0.092 115.760 115.700 -0.053 0.000 2.473 149 S HA 0.657 5.127 4.470 0.000 0.000 0.307 149 S C 0.524 175.087 174.600 -0.062 0.000 1.094 149 S CA -0.236 57.922 58.200 -0.070 0.000 1.070 149 S CB 1.434 64.578 63.200 -0.094 0.000 1.019 149 S HN 0.718 nan 8.310 nan 0.000 0.480 153 T N 1.704 116.206 114.554 -0.086 0.000 2.701 153 T HA -0.011 4.339 4.350 0.000 0.000 0.263 153 T C 0.937 175.553 174.700 -0.139 0.000 1.040 153 T CA 1.462 63.510 62.100 -0.087 0.000 1.147 153 T CB -0.306 68.521 68.868 -0.068 0.000 0.865 153 T HN 0.683 nan 8.240 nan 0.000 0.426 157 E N 0.658 120.726 120.200 -0.219 0.000 2.118 157 E HA -0.190 4.160 4.350 0.000 0.000 0.195 157 E C 1.703 177.949 176.600 -0.589 0.000 0.992 157 E CA 1.565 57.772 56.400 -0.322 0.000 0.804 157 E CB -0.078 29.462 29.700 -0.266 0.000 0.741 157 E HN 0.320 nan 8.360 nan 0.000 0.458 158 A N 0.059 122.600 122.820 -0.464 0.000 1.897 158 A HA -0.145 4.175 4.320 0.000 0.000 0.215 158 A C 1.816 179.408 177.584 0.014 0.000 1.181 158 A CA 1.140 52.978 52.037 -0.330 0.000 0.620 158 A CB -0.730 18.144 19.000 -0.209 0.000 0.821 158 A HN 0.364 nan 8.150 nan 0.000 0.443 159 Y N -0.237 120.116 120.300 0.087 0.000 2.293 159 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 159 Y C 2.449 178.396 175.900 0.078 0.000 1.137 159 Y CA 1.057 59.245 58.100 0.147 0.000 1.202 159 Y CB -0.662 37.901 38.460 0.171 0.000 0.990 159 Y HN 0.312 nan 8.280 nan 0.000 0.537 160 R N -0.381 120.167 120.500 0.080 0.000 2.083 160 R HA -0.195 4.146 4.340 0.000 0.000 0.237 160 R C 1.952 178.324 176.300 0.119 0.000 1.137 160 R CA 2.073 58.193 56.100 0.033 0.000 0.951 160 R CB -0.418 29.841 30.300 -0.069 0.000 0.851 160 R HN 0.524 nan 8.270 nan 0.000 0.434 161 H N -0.676 118.467 119.070 0.121 0.000 2.387 161 H HA -0.151 4.405 4.556 0.000 0.000 0.299 161 H C 1.921 177.366 175.328 0.195 0.000 1.090 161 H CA 1.039 57.177 56.048 0.151 0.000 1.332 161 H CB 0.039 29.867 29.762 0.110 0.000 1.386 161 H HN 0.142 nan 8.280 nan 0.000 0.516 162 L N 1.209 122.609 121.223 0.294 0.000 2.141 162 L HA -0.146 4.194 4.340 0.000 0.000 0.209 162 L C 1.475 178.381 176.870 0.059 0.000 1.094 162 L CA 1.546 56.379 54.840 -0.011 0.000 0.763 162 L CB -0.494 41.265 42.059 -0.501 0.000 0.908 162 L HN 0.181 nan 8.230 nan 0.000 0.437 163 D N -0.445 120.062 120.400 0.177 0.000 2.078 163 D HA -0.105 4.535 4.640 0.000 0.000 0.193 163 D C 1.255 177.618 176.300 0.105 0.000 0.990 163 D CA 1.125 55.214 54.000 0.148 0.000 0.827 163 D CB -0.281 40.582 40.800 0.106 0.000 0.975 163 D HN 0.171 nan 8.370 nan 0.000 0.451 167 A N 0.689 123.531 122.820 0.036 0.000 1.940 167 A HA -0.088 4.232 4.320 0.000 0.000 0.219 167 A C 2.114 179.719 177.584 0.035 0.000 1.176 167 A CA 2.268 54.328 52.037 0.037 0.000 0.631 167 A CB -0.530 18.497 19.000 0.045 0.000 0.814 167 A HN 0.450 nan 8.150 nan 0.000 0.446 168 A N -1.214 121.631 122.820 0.042 0.000 2.167 168 A HA 0.393 4.713 4.320 0.000 0.000 0.214 168 A C 1.130 178.733 177.584 0.032 0.000 1.151 168 A CA 0.236 52.297 52.037 0.039 0.000 0.735 168 A CB -0.305 18.724 19.000 0.049 0.000 0.802 168 A HN 0.454 nan 8.150 nan 0.000 0.467 169 L N 0.000 121.240 121.223 0.028 0.000 2.949 169 L HA 0.000 4.340 4.340 0.000 0.000 0.249 169 L CA 0.000 54.853 54.840 0.022 0.000 0.813 169 L CB 0.000 42.069 42.059 0.017 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502