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_H DATA FIRST_RESID 16 DATA SEQUENCE EIQIGPGSAT RLEFRRHFAA TPEQLWAALT SPALLPAWLF ARGWPXTECV DATA SEQUENCE FEPHKGGLIR QVWTGPEGRT RGLTGRVILA EPPHRLIHSE LYXXXXXXXE DATA SEQUENCE TLVTLQLLPV EGGTELAXAV DYATPEARDA VAASAXATEX EEAYRHLDVX DATA SEQUENCE LAALE 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 0.000 176.614 176.600 0.023 0.000 1.382 16 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 16 E CB 0.000 29.701 29.700 0.001 0.000 0.812 17 I N 2.135 122.744 120.570 0.065 0.000 3.058 17 I HA -0.140 4.030 4.170 -0.000 0.000 0.299 17 I C -0.220 175.968 176.117 0.119 0.000 1.238 17 I CA 1.378 62.756 61.300 0.130 0.000 1.423 17 I CB 0.326 38.426 38.000 0.166 0.000 1.330 17 I HN 0.448 nan 8.210 nan 0.000 0.589 18 Q N 6.390 126.284 119.800 0.156 0.000 2.303 18 Q HA 0.415 4.755 4.340 -0.000 0.000 0.267 18 Q C -1.093 174.986 176.000 0.131 0.000 1.011 18 Q CA -0.770 55.101 55.803 0.114 0.000 0.740 18 Q CB 2.130 30.915 28.738 0.079 0.000 1.250 18 Q HN 0.398 nan 8.270 nan 0.000 0.458 19 I N 1.734 122.360 120.570 0.093 0.000 2.575 19 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 19 I C 1.011 177.096 176.117 -0.052 0.000 1.085 19 I CA 0.319 61.621 61.300 0.003 0.000 1.403 19 I CB 0.504 38.502 38.000 -0.004 0.000 1.409 19 I HN 0.622 nan 8.210 nan 0.000 0.557 20 G N 6.072 114.790 108.800 -0.136 0.000 2.521 20 G HA2 0.546 4.506 3.960 -0.000 0.000 0.323 20 G HA3 0.546 4.506 3.960 -0.000 0.000 0.323 20 G C -1.363 173.480 174.900 -0.096 0.000 1.211 20 G CA -0.775 44.271 45.100 -0.091 0.000 0.979 20 G HN 0.472 nan 8.290 nan 0.000 0.490 21 P HA -0.012 nan 4.420 nan 0.000 0.214 21 P C 1.401 178.667 177.300 -0.057 0.000 1.163 21 P CA 1.785 64.856 63.100 -0.048 0.000 0.883 21 P CB -0.138 31.545 31.700 -0.029 0.000 0.788 22 G N 0.184 108.951 108.800 -0.055 0.000 2.527 22 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.268 22 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.268 22 G C -0.047 174.842 174.900 -0.019 0.000 1.175 22 G CA 0.921 45.995 45.100 -0.045 0.000 0.962 22 G HN 0.929 nan 8.290 nan 0.000 0.560 23 S N -2.969 112.728 115.700 -0.006 0.000 2.671 23 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 23 S C 1.079 175.685 174.600 0.011 0.000 1.166 23 S CA 0.733 58.935 58.200 0.003 0.000 0.868 23 S CB 0.789 63.995 63.200 0.011 0.000 1.190 23 S HN 2.460 nan 8.310 nan 0.000 0.494 24 A N 0.562 123.389 122.820 0.011 0.000 2.225 24 A HA 0.243 4.563 4.320 -0.000 0.000 0.215 24 A C 1.538 179.139 177.584 0.028 0.000 1.164 24 A CA 1.886 53.927 52.037 0.008 0.000 0.710 24 A CB -1.228 17.774 19.000 0.005 0.000 0.780 24 A HN 1.713 nan 8.150 nan 0.000 0.473 25 T N -4.674 109.922 114.554 0.070 0.000 3.253 25 T HA 0.358 4.708 4.350 -0.000 0.000 0.299 25 T C 0.080 174.934 174.700 0.257 0.000 0.927 25 T CA -0.302 61.889 62.100 0.152 0.000 0.926 25 T CB -0.116 68.822 68.868 0.116 0.000 1.183 25 T HN 0.362 nan 8.240 nan 0.000 0.557 26 R N 1.123 121.727 120.500 0.173 0.000 2.538 26 R HA 0.678 5.018 4.340 -0.000 0.000 0.292 26 R C -1.767 174.590 176.300 0.095 0.000 1.008 26 R CA -0.818 55.363 56.100 0.135 0.000 0.896 26 R CB 1.286 31.614 30.300 0.047 0.000 1.187 26 R HN 0.257 nan 8.270 nan 0.000 0.440 27 L N 3.795 125.090 121.223 0.120 0.000 2.307 27 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 27 L C -0.399 176.316 176.870 -0.258 0.000 1.023 27 L CA -0.645 54.157 54.840 -0.063 0.000 0.810 27 L CB 2.042 44.142 42.059 0.070 0.000 1.231 27 L HN 0.628 nan 8.230 nan 0.000 0.423 28 E N 3.229 123.163 120.200 -0.444 0.000 2.187 28 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 28 E C -1.527 174.727 176.600 -0.576 0.000 0.896 28 E CA -0.459 55.726 56.400 -0.359 0.000 0.766 28 E CB 2.005 31.619 29.700 -0.144 0.000 1.142 28 E HN 0.221 nan 8.360 nan 0.000 0.408 29 F N 1.185 121.197 119.950 0.103 0.000 2.563 29 F HA 0.573 5.100 4.527 -0.000 0.000 0.316 29 F C 0.217 176.093 175.800 0.127 0.000 1.076 29 F CA -0.933 57.142 58.000 0.125 0.000 0.921 29 F CB 1.764 40.868 39.000 0.174 0.000 1.209 29 F HN 0.096 nan 8.300 nan 0.000 0.462 30 R N 1.376 122.052 120.500 0.294 0.000 2.621 30 R HA 0.752 5.092 4.340 -0.000 0.000 0.284 30 R C -1.392 175.010 176.300 0.170 0.000 0.998 30 R CA -1.248 54.971 56.100 0.198 0.000 0.895 30 R CB 2.979 33.355 30.300 0.126 0.000 1.195 30 R HN 0.675 nan 8.270 nan 0.000 0.450 31 R N 1.239 121.812 120.500 0.123 0.000 2.535 31 R HA 0.214 4.554 4.340 -0.000 0.000 0.274 31 R C -1.697 174.575 176.300 -0.047 0.000 1.090 31 R CA -0.721 55.383 56.100 0.006 0.000 0.930 31 R CB 0.780 31.038 30.300 -0.071 0.000 1.223 31 R HN 0.660 nan 8.270 nan 0.000 0.441 32 H N 2.757 121.701 119.070 -0.209 0.000 2.615 32 H HA 0.532 5.088 4.556 -0.000 0.000 0.363 32 H C -1.205 173.863 175.328 -0.434 0.000 1.148 32 H CA 0.535 56.479 56.048 -0.173 0.000 1.401 32 H CB 0.493 30.183 29.762 -0.120 0.000 1.461 32 H HN 0.462 nan 8.280 nan 0.000 0.588 33 F N 1.541 121.110 119.950 -0.635 0.000 2.607 33 F HA 0.377 4.904 4.527 -0.000 0.000 0.322 33 F C -0.394 175.105 175.800 -0.502 0.000 1.176 33 F CA -0.836 56.905 58.000 -0.431 0.000 0.977 33 F CB 1.597 40.393 39.000 -0.341 0.000 1.242 33 F HN 0.728 nan 8.300 nan 0.000 0.465 34 A N 3.366 126.111 122.820 -0.126 0.000 2.981 34 A HA 0.705 5.025 4.320 -0.000 0.000 0.280 34 A C -0.089 177.476 177.584 -0.032 0.000 1.743 34 A CA 0.570 52.563 52.037 -0.074 0.000 1.430 34 A CB -0.864 18.140 19.000 0.006 0.000 1.085 34 A HN 1.029 nan 8.150 nan 0.000 0.597 35 A N 1.281 124.067 122.820 -0.056 0.000 2.594 35 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 35 A C -0.022 177.531 177.584 -0.051 0.000 1.056 35 A CA -0.023 51.983 52.037 -0.050 0.000 0.693 35 A CB 0.146 19.099 19.000 -0.079 0.000 1.278 35 A HN 1.314 nan 8.150 nan 0.000 0.408 36 T N 0.750 115.282 114.554 -0.038 0.000 2.919 36 T HA 0.456 4.806 4.350 -0.000 0.000 0.302 36 T C -1.199 173.483 174.700 -0.031 0.000 1.031 36 T CA -0.770 61.315 62.100 -0.024 0.000 1.127 36 T CB 0.812 69.670 68.868 -0.016 0.000 0.952 36 T HN 0.392 nan 8.240 nan 0.000 0.540 37 P HA -0.190 nan 4.420 nan 0.000 0.217 37 P C 1.075 178.372 177.300 -0.006 0.000 1.151 37 P CA 1.323 64.422 63.100 -0.002 0.000 0.849 37 P CB 0.199 31.915 31.700 0.028 0.000 0.787 38 E N 0.337 120.518 120.200 -0.031 0.000 2.038 38 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 38 E C 2.369 178.978 176.600 0.016 0.000 1.000 38 E CA 1.450 57.832 56.400 -0.029 0.000 0.803 38 E CB -1.015 28.659 29.700 -0.044 0.000 0.750 38 E HN 0.458 nan 8.360 nan 0.000 0.448 39 Q N -0.367 119.419 119.800 -0.023 0.000 2.119 39 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 39 Q C 2.120 178.057 176.000 -0.105 0.000 0.972 39 Q CA 0.848 56.620 55.803 -0.051 0.000 0.847 39 Q CB -0.149 28.550 28.738 -0.065 0.000 0.903 39 Q HN 0.169 nan 8.270 nan 0.000 0.433 40 L N 0.493 121.639 121.223 -0.129 0.000 2.027 40 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 40 L C 1.931 178.692 176.870 -0.181 0.000 1.074 40 L CA 1.633 56.316 54.840 -0.262 0.000 0.745 40 L CB -0.800 41.086 42.059 -0.289 0.000 0.898 40 L HN 0.457 nan 8.230 nan 0.000 0.433 41 W N 0.473 121.645 121.300 -0.213 0.000 2.331 41 W HA -0.265 4.395 4.660 0.000 0.000 0.291 41 W C 2.022 178.442 176.519 -0.166 0.000 1.214 41 W CA 2.138 59.381 57.345 -0.169 0.000 1.228 41 W CB -0.245 29.131 29.460 -0.140 0.000 1.135 41 W HN 0.366 nan 8.180 nan 0.000 0.537 42 A N 0.626 123.471 122.820 0.041 0.000 1.968 42 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 42 A C 2.174 179.655 177.584 -0.171 0.000 1.169 42 A CA 2.066 54.083 52.037 -0.033 0.000 0.638 42 A CB -1.125 17.882 19.000 0.013 0.000 0.812 42 A HN 0.254 nan 8.150 nan 0.000 0.446 43 A N -0.555 122.130 122.820 -0.224 0.000 1.968 43 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 43 A C 1.960 179.420 177.584 -0.206 0.000 1.169 43 A CA 1.186 53.059 52.037 -0.273 0.000 0.638 43 A CB -0.379 18.314 19.000 -0.510 0.000 0.812 43 A HN 0.441 nan 8.150 nan 0.000 0.446 44 L N -0.547 120.477 121.223 -0.332 0.000 2.529 44 L HA 0.021 4.361 4.340 -0.000 0.000 0.223 44 L C 2.150 178.646 176.870 -0.623 0.000 1.113 44 L CA 1.335 56.016 54.840 -0.265 0.000 0.861 44 L CB 0.132 42.005 42.059 -0.310 0.000 1.012 44 L HN 0.598 nan 8.230 nan 0.000 0.461 45 T N -6.314 107.779 114.554 -0.769 0.000 3.004 45 T HA 0.096 4.446 4.350 -0.000 0.000 0.266 45 T C 0.713 174.963 174.700 -0.750 0.000 0.986 45 T CA -0.186 61.260 62.100 -1.091 0.000 0.902 45 T CB 0.362 68.648 68.868 -0.971 0.000 1.118 45 T HN 0.008 nan 8.240 nan 0.000 0.522 46 S N 2.283 117.728 115.700 -0.425 0.000 2.499 46 S HA 0.458 4.928 4.470 -0.000 0.000 0.279 46 S C -1.961 172.527 174.600 -0.187 0.000 1.219 46 S CA -1.545 56.523 58.200 -0.220 0.000 1.062 46 S CB 1.409 64.546 63.200 -0.105 0.000 0.978 46 S HN -0.005 nan 8.310 nan 0.000 0.489 47 P HA 0.062 nan 4.420 nan 0.000 0.223 47 P C 1.134 178.401 177.300 -0.055 0.000 1.151 47 P CA 0.831 63.884 63.100 -0.078 0.000 0.787 47 P CB 0.071 31.753 31.700 -0.030 0.000 0.788 48 A N -0.355 122.443 122.820 -0.037 0.000 1.841 48 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 48 A C 1.926 179.516 177.584 0.010 0.000 1.195 48 A CA 1.581 53.609 52.037 -0.014 0.000 0.611 48 A CB -1.581 17.415 19.000 -0.007 0.000 0.835 48 A HN 0.056 nan 8.150 nan 0.000 0.443 49 L N -0.336 120.904 121.223 0.028 0.000 2.056 49 L HA -0.060 4.279 4.340 -0.000 0.000 0.207 49 L C 2.462 179.473 176.870 0.234 0.000 1.078 49 L CA 1.149 56.056 54.840 0.113 0.000 0.749 49 L CB -1.014 41.095 42.059 0.083 0.000 0.901 49 L HN 0.340 nan 8.230 nan 0.000 0.433 50 L N -0.374 120.937 121.223 0.147 0.000 1.997 50 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 50 L C -0.103 176.670 176.870 -0.161 0.000 1.074 50 L CA 1.828 56.668 54.840 -0.001 0.000 0.763 50 L CB -1.735 40.246 42.059 -0.130 0.000 0.890 50 L HN 0.228 nan 8.230 nan 0.000 0.434 51 P HA -0.217 nan 4.420 nan 0.000 0.218 51 P C 1.150 178.498 177.300 0.079 0.000 1.146 51 P CA 1.803 64.874 63.100 -0.048 0.000 0.813 51 P CB -0.058 31.606 31.700 -0.059 0.000 0.778 52 A N -1.527 121.381 122.820 0.146 0.000 2.167 52 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 52 A C 1.568 179.415 177.584 0.438 0.000 1.151 52 A CA 0.938 53.132 52.037 0.260 0.000 0.735 52 A CB -1.115 18.024 19.000 0.231 0.000 0.802 52 A HN 0.454 nan 8.150 nan 0.000 0.467 53 W N -3.625 117.817 121.300 0.237 0.000 2.396 53 W HA 0.357 5.017 4.660 -0.000 0.000 0.216 53 W C -0.584 175.974 176.519 0.065 0.000 0.949 53 W CA -0.275 57.153 57.345 0.139 0.000 1.168 53 W CB -0.251 29.288 29.460 0.132 0.000 0.829 53 W HN 0.083 nan 8.180 nan 0.000 0.663 54 L N 4.355 125.000 121.223 -0.964 0.000 2.389 54 L HA 0.405 4.745 4.340 -0.000 0.000 0.265 54 L C -0.890 176.016 176.870 0.060 0.000 1.167 54 L CA -0.595 53.768 54.840 -0.795 0.000 1.045 54 L CB -1.175 40.266 42.059 -1.031 0.000 1.351 54 L HN 0.054 nan 8.230 nan 0.000 0.419 55 F N 1.877 121.904 119.950 0.128 0.000 2.773 55 F HA 0.883 5.410 4.527 -0.000 0.000 0.314 55 F C -1.261 174.665 175.800 0.210 0.000 1.160 55 F CA -1.003 57.170 58.000 0.289 0.000 0.920 55 F CB 0.666 39.822 39.000 0.260 0.000 1.323 55 F HN 0.220 nan 8.300 nan 0.000 0.457 56 A N 1.593 124.698 122.820 0.476 0.000 2.386 56 A HA 0.772 5.092 4.320 -0.000 0.000 0.311 56 A C -0.660 177.254 177.584 0.550 0.000 1.068 56 A CA -1.234 51.004 52.037 0.336 0.000 0.743 56 A CB 1.101 20.130 19.000 0.049 0.000 1.258 56 A HN 0.786 nan 8.150 nan 0.000 0.429 57 R N 0.923 121.695 120.500 0.453 0.000 3.411 57 R HA -0.041 4.299 4.340 -0.000 0.000 0.241 57 R C 1.265 177.767 176.300 0.336 0.000 0.689 57 R CA 1.395 57.712 56.100 0.362 0.000 1.022 57 R CB -1.332 29.114 30.300 0.243 0.000 0.958 57 R HN 2.105 nan 8.270 nan 0.000 0.361 58 G N 1.697 110.606 108.800 0.181 0.000 2.195 58 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 58 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 58 G C -0.466 174.294 174.900 -0.234 0.000 0.984 58 G CA 0.048 45.121 45.100 -0.045 0.000 0.633 58 G HN 0.600 nan 8.290 nan 0.000 0.525 59 W N 2.759 124.127 121.300 0.113 0.000 2.317 59 W HA 0.534 5.194 4.660 -0.000 0.000 0.290 59 W C -1.745 174.935 176.519 0.269 0.000 0.937 59 W CA -2.001 55.448 57.345 0.173 0.000 1.790 59 W CB 1.005 30.551 29.460 0.144 0.000 1.847 59 W HN 0.064 nan 8.180 nan 0.000 0.411 63 E N -0.439 119.648 120.200 -0.189 0.000 2.314 63 E HA 0.613 4.963 4.350 -0.000 0.000 0.272 63 E C -1.992 174.475 176.600 -0.222 0.000 0.884 63 E CA -0.918 55.385 56.400 -0.162 0.000 0.753 63 E CB 2.587 32.217 29.700 -0.118 0.000 1.213 63 E HN 0.332 nan 8.360 nan 0.000 0.432 64 C N 4.698 123.904 119.300 -0.157 0.000 2.982 64 C HA 0.423 4.883 4.460 -0.000 0.000 0.372 64 C C -1.353 173.597 174.990 -0.066 0.000 1.061 64 C CA -0.332 58.599 59.018 -0.145 0.000 1.309 64 C CB -0.084 27.560 27.740 -0.160 0.000 1.766 64 C HN 0.488 nan 8.230 nan 0.000 0.504 65 V N 5.310 125.192 119.914 -0.052 0.000 2.547 65 V HA 0.716 4.836 4.120 -0.000 0.000 0.299 65 V C -0.425 175.697 176.094 0.046 0.000 1.040 65 V CA -0.364 61.924 62.300 -0.020 0.000 0.913 65 V CB 1.898 33.687 31.823 -0.057 0.000 0.992 65 V HN 0.761 nan 8.190 nan 0.000 0.449 66 F N 2.944 122.810 119.950 -0.140 0.000 3.362 66 F HA 0.295 4.822 4.527 -0.000 0.000 0.360 66 F C -0.516 175.178 175.800 -0.177 0.000 1.163 66 F CA -0.426 57.466 58.000 -0.180 0.000 1.359 66 F CB 1.122 40.009 39.000 -0.188 0.000 1.735 66 F HN 0.569 nan 8.300 nan 0.000 0.763 67 E N 7.333 127.506 120.200 -0.045 0.000 2.101 67 E HA 0.256 4.606 4.350 -0.000 0.000 0.260 67 E C -2.415 173.957 176.600 -0.380 0.000 0.897 67 E CA -2.049 54.227 56.400 -0.208 0.000 0.744 67 E CB 1.155 30.631 29.700 -0.373 0.000 1.140 67 E HN 0.197 nan 8.360 nan 0.000 0.419 68 P HA -0.061 nan 4.420 nan 0.000 0.237 68 P C -1.250 176.135 177.300 0.142 0.000 1.701 68 P CA 0.331 63.505 63.100 0.122 0.000 0.955 68 P CB -0.511 31.350 31.700 0.267 0.000 1.937 69 H N -2.087 117.068 119.070 0.141 0.000 3.016 69 H HA 0.448 5.004 4.556 -0.000 0.000 0.362 69 H C -0.413 174.958 175.328 0.072 0.000 1.233 69 H CA -1.542 54.574 56.048 0.112 0.000 1.124 69 H CB 0.756 30.570 29.762 0.087 0.000 1.850 69 H HN -0.209 nan 8.280 nan 0.000 0.549 70 K N 0.636 121.190 120.400 0.256 0.000 2.504 70 K HA 0.195 4.515 4.320 -0.000 0.000 0.278 70 K C 0.869 177.593 176.600 0.207 0.000 1.025 70 K CA 1.661 58.049 56.287 0.169 0.000 1.093 70 K CB -0.488 32.080 32.500 0.114 0.000 0.873 70 K HN 1.094 nan 8.250 nan 0.000 0.483 71 G N 2.528 111.403 108.800 0.124 0.000 2.217 71 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 71 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 71 G C 0.445 175.401 174.900 0.093 0.000 0.990 71 G CA -0.109 45.053 45.100 0.104 0.000 0.627 71 G HN 0.981 nan 8.290 nan 0.000 0.522 72 G N -0.125 108.705 108.800 0.050 0.000 2.484 72 G HA2 0.516 4.476 3.960 -0.000 0.000 0.235 72 G HA3 0.516 4.476 3.960 -0.000 0.000 0.235 72 G C 0.060 174.846 174.900 -0.190 0.000 1.282 72 G CA 0.490 45.467 45.100 -0.205 0.000 0.857 72 G HN 1.174 nan 8.290 nan 0.000 0.571 73 L N 1.876 122.993 121.223 -0.176 0.000 2.325 73 L HA 0.705 5.045 4.340 -0.000 0.000 0.279 73 L C -0.221 176.475 176.870 -0.290 0.000 1.054 73 L CA -0.771 53.962 54.840 -0.180 0.000 0.804 73 L CB 1.203 43.205 42.059 -0.095 0.000 1.200 73 L HN 0.430 nan 8.230 nan 0.000 0.436 74 I N 4.214 124.593 120.570 -0.319 0.000 2.569 74 I HA 0.578 4.748 4.170 -0.000 0.000 0.296 74 I C -0.784 175.195 176.117 -0.230 0.000 1.028 74 I CA -0.910 60.145 61.300 -0.408 0.000 1.082 74 I CB 1.907 39.538 38.000 -0.616 0.000 1.264 74 I HN 0.579 nan 8.210 nan 0.000 0.429 75 R N 4.822 125.212 120.500 -0.184 0.000 2.659 75 R HA 0.317 4.657 4.340 -0.000 0.000 0.290 75 R C -1.908 174.292 176.300 -0.167 0.000 1.253 75 R CA -0.492 55.524 56.100 -0.140 0.000 1.010 75 R CB 1.013 31.250 30.300 -0.104 0.000 1.236 75 R HN 0.596 nan 8.270 nan 0.000 0.413 76 Q N 3.126 122.800 119.800 -0.209 0.000 2.325 76 Q HA 0.583 4.923 4.340 -0.000 0.000 0.270 76 Q C -0.912 174.792 176.000 -0.493 0.000 1.020 76 Q CA -1.150 54.392 55.803 -0.435 0.000 0.785 76 Q CB 2.976 31.395 28.738 -0.532 0.000 1.259 76 Q HN 0.304 nan 8.270 nan 0.000 0.452 77 V N 2.201 121.803 119.914 -0.519 0.000 2.555 77 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 77 V C -0.728 175.195 176.094 -0.286 0.000 1.038 77 V CA -0.779 61.393 62.300 -0.213 0.000 0.887 77 V CB 1.697 33.479 31.823 -0.067 0.000 0.991 77 V HN 0.695 nan 8.190 nan 0.000 0.434 78 W N 1.454 122.841 121.300 0.145 0.000 2.702 78 W HA 0.555 5.215 4.660 -0.000 0.000 0.331 78 W C -0.547 176.167 176.519 0.324 0.000 1.049 78 W CA -0.555 56.935 57.345 0.242 0.000 1.230 78 W CB 2.508 32.169 29.460 0.335 0.000 1.408 78 W HN 0.361 nan 8.180 nan 0.000 0.492 79 T N 1.951 116.744 114.554 0.400 0.000 2.815 79 T HA 0.475 4.825 4.350 -0.000 0.000 0.289 79 T C 0.482 175.101 174.700 -0.135 0.000 1.000 79 T CA -0.279 61.920 62.100 0.165 0.000 0.958 79 T CB 1.837 70.729 68.868 0.039 0.000 0.944 79 T HN 0.562 nan 8.240 nan 0.000 0.442 80 G N 3.451 111.805 108.800 -0.743 0.000 3.134 80 G HA2 0.605 4.565 3.960 -0.000 0.000 0.158 80 G HA3 0.605 4.565 3.960 -0.000 0.000 0.158 80 G C -2.586 171.808 174.900 -0.843 0.000 1.334 80 G CA -1.231 42.965 45.100 -1.507 0.000 1.001 80 G HN 0.427 nan 8.290 nan 0.000 0.600 81 P HA 0.237 nan 4.420 nan 0.000 0.267 81 P C -0.541 176.629 177.300 -0.217 0.000 1.205 81 P CA 0.385 63.274 63.100 -0.351 0.000 0.765 81 P CB 0.787 32.348 31.700 -0.232 0.000 0.828 82 E N 2.364 122.478 120.200 -0.142 0.000 3.927 82 E HA -0.226 4.124 4.350 -0.000 0.000 0.330 82 E C 1.062 177.620 176.600 -0.069 0.000 0.751 82 E CA 1.277 57.629 56.400 -0.080 0.000 1.254 82 E CB -2.199 27.476 29.700 -0.042 0.000 1.643 82 E HN 0.909 nan 8.360 nan 0.000 0.430 83 G N 0.973 109.709 108.800 -0.106 0.000 2.162 83 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.260 83 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.260 83 G C 0.272 175.164 174.900 -0.013 0.000 0.976 83 G CA 0.796 45.857 45.100 -0.066 0.000 0.655 83 G HN 0.521 nan 8.290 nan 0.000 0.533 84 R N 0.687 121.186 120.500 -0.001 0.000 2.401 84 R HA 0.514 4.854 4.340 -0.000 0.000 0.299 84 R C 0.743 177.182 176.300 0.231 0.000 1.064 84 R CA 0.236 56.399 56.100 0.105 0.000 1.000 84 R CB 0.219 30.603 30.300 0.140 0.000 0.973 84 R HN 0.364 nan 8.270 nan 0.000 0.438 85 T N 0.386 115.084 114.554 0.240 0.000 2.814 85 T HA 0.403 4.753 4.350 -0.000 0.000 0.284 85 T C -0.015 174.904 174.700 0.364 0.000 0.998 85 T CA -1.006 61.291 62.100 0.329 0.000 0.935 85 T CB 1.066 70.062 68.868 0.213 0.000 1.167 85 T HN 0.822 nan 8.240 nan 0.000 0.545 86 R N -0.338 120.384 120.500 0.369 0.000 3.008 86 R HA 0.506 4.846 4.340 -0.000 0.000 0.284 86 R C -0.794 175.786 176.300 0.467 0.000 1.187 86 R CA -0.363 55.918 56.100 0.302 0.000 1.139 86 R CB 0.604 30.964 30.300 0.101 0.000 1.273 86 R HN 1.122 nan 8.270 nan 0.000 0.410 87 G N 2.463 111.477 108.800 0.357 0.000 3.015 87 G HA2 0.771 4.731 3.960 -0.000 0.000 0.281 87 G HA3 0.771 4.731 3.960 -0.000 0.000 0.281 87 G C -1.446 173.576 174.900 0.202 0.000 1.386 87 G CA -0.709 44.587 45.100 0.327 0.000 0.959 87 G HN 0.609 nan 8.290 nan 0.000 0.522 88 L N -2.777 118.468 121.223 0.037 0.000 2.518 88 L HA 0.908 5.248 4.340 -0.000 0.000 0.257 88 L C -0.360 176.437 176.870 -0.121 0.000 0.980 88 L CA -0.734 54.006 54.840 -0.167 0.000 0.837 88 L CB 1.564 43.279 42.059 -0.573 0.000 1.410 88 L HN 0.584 nan 8.230 nan 0.000 0.410 89 T N -0.380 114.107 114.554 -0.113 0.000 2.926 89 T HA 1.027 5.377 4.350 -0.000 0.000 0.289 89 T C -0.119 174.524 174.700 -0.094 0.000 1.054 89 T CA -0.378 61.665 62.100 -0.094 0.000 1.015 89 T CB 1.794 70.629 68.868 -0.056 0.000 1.167 89 T HN 1.304 nan 8.240 nan 0.000 0.526 90 G N 0.028 108.768 108.800 -0.100 0.000 2.349 90 G HA2 0.578 4.538 3.960 -0.000 0.000 0.294 90 G HA3 0.578 4.538 3.960 -0.000 0.000 0.294 90 G C -2.204 172.637 174.900 -0.099 0.000 1.380 90 G CA -0.877 44.179 45.100 -0.072 0.000 0.811 90 G HN 0.614 nan 8.290 nan 0.000 0.519 91 R N -1.023 119.441 120.500 -0.059 0.000 2.673 91 R HA 0.681 5.021 4.340 -0.000 0.000 0.281 91 R C -0.747 175.529 176.300 -0.040 0.000 0.991 91 R CA -0.636 55.423 56.100 -0.068 0.000 0.896 91 R CB 2.035 32.318 30.300 -0.029 0.000 1.201 91 R HN 0.507 nan 8.270 nan 0.000 0.457 92 V N 6.015 125.879 119.914 -0.083 0.000 2.461 92 V HA 0.134 4.254 4.120 -0.000 0.000 0.275 92 V C 1.033 177.144 176.094 0.029 0.000 1.047 92 V CA -0.217 62.066 62.300 -0.028 0.000 0.955 92 V CB 1.203 32.965 31.823 -0.102 0.000 0.988 92 V HN 0.677 nan 8.190 nan 0.000 0.471 93 I N 5.328 125.933 120.570 0.058 0.000 2.585 93 I HA 0.172 4.342 4.170 -0.000 0.000 0.254 93 I C 0.292 176.453 176.117 0.072 0.000 1.129 93 I CA 1.262 62.593 61.300 0.053 0.000 1.455 93 I CB -0.301 37.722 38.000 0.039 0.000 1.111 93 I HN 0.593 nan 8.210 nan 0.000 0.433 94 L N -1.748 119.534 121.223 0.098 0.000 2.591 94 L HA 0.855 5.195 4.340 -0.000 0.000 0.257 94 L C -1.271 175.703 176.870 0.173 0.000 0.935 94 L CA -0.900 54.010 54.840 0.118 0.000 0.873 94 L CB 1.872 43.988 42.059 0.095 0.000 1.397 94 L HN -0.095 nan 8.230 nan 0.000 0.414 95 A N 2.038 124.978 122.820 0.199 0.000 2.446 95 A HA 0.781 5.101 4.320 -0.000 0.000 0.282 95 A C -0.959 176.743 177.584 0.197 0.000 1.102 95 A CA -0.347 51.877 52.037 0.311 0.000 0.737 95 A CB 0.924 20.161 19.000 0.394 0.000 1.212 95 A HN 0.782 nan 8.150 nan 0.000 0.434 96 E N 3.390 123.660 120.200 0.118 0.000 2.376 96 E HA 0.327 4.677 4.350 -0.000 0.000 0.236 96 E C -2.785 173.540 176.600 -0.459 0.000 0.962 96 E CA -1.841 54.515 56.400 -0.073 0.000 0.768 96 E CB 1.125 30.846 29.700 0.035 0.000 1.236 96 E HN 0.380 nan 8.360 nan 0.000 0.431 97 P HA -0.013 nan 4.420 nan 0.000 0.265 97 P C -1.898 174.713 177.300 -1.148 0.000 1.193 97 P CA -0.927 61.185 63.100 -1.647 0.000 0.765 97 P CB 0.380 31.303 31.700 -1.295 0.000 0.823 98 P HA 0.020 nan 4.420 nan 0.000 0.261 98 P C 0.633 177.604 177.300 -0.547 0.000 1.268 98 P CA 0.710 63.121 63.100 -1.149 0.000 0.833 98 P CB 0.187 31.530 31.700 -0.595 0.000 1.231 99 H N 0.247 119.192 119.070 -0.209 0.000 2.363 99 H HA 0.161 4.717 4.556 -0.000 0.000 0.301 99 H C 1.041 176.456 175.328 0.146 0.000 1.074 99 H CA 0.875 56.925 56.048 0.003 0.000 1.354 99 H CB 0.311 30.051 29.762 -0.037 0.000 1.397 99 H HN 0.147 nan 8.280 nan 0.000 0.516 100 R N -0.056 120.625 120.500 0.303 0.000 2.626 100 R HA 0.441 4.781 4.340 -0.000 0.000 0.274 100 R C -2.078 174.485 176.300 0.438 0.000 1.031 100 R CA -0.757 55.540 56.100 0.329 0.000 0.898 100 R CB 1.845 32.270 30.300 0.208 0.000 1.222 100 R HN 0.086 nan 8.270 nan 0.000 0.455 101 L N 5.303 126.738 121.223 0.354 0.000 2.470 101 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 101 L C -1.709 175.285 176.870 0.207 0.000 0.964 101 L CA -0.305 54.719 54.840 0.308 0.000 0.839 101 L CB 1.932 44.117 42.059 0.210 0.000 1.276 101 L HN 0.620 nan 8.230 nan 0.000 0.403 102 I N 5.550 126.223 120.570 0.172 0.000 2.447 102 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 102 I C -0.968 175.203 176.117 0.089 0.000 1.023 102 I CA -0.589 60.757 61.300 0.076 0.000 1.083 102 I CB 1.489 39.520 38.000 0.052 0.000 1.245 102 I HN 0.677 nan 8.210 nan 0.000 0.434 103 H N 2.956 122.018 119.070 -0.013 0.000 2.980 103 H HA 0.567 5.123 4.556 -0.000 0.000 0.367 103 H C -1.279 174.012 175.328 -0.063 0.000 1.206 103 H CA -0.963 55.047 56.048 -0.065 0.000 1.126 103 H CB 1.654 31.328 29.762 -0.146 0.000 1.838 103 H HN 0.483 nan 8.280 nan 0.000 0.552 104 S N 0.984 116.692 115.700 0.014 0.000 2.585 104 S HA 0.440 4.910 4.470 -0.000 0.000 0.277 104 S C -0.200 174.422 174.600 0.037 0.000 1.241 104 S CA -0.811 57.370 58.200 -0.032 0.000 1.041 104 S CB 2.110 65.300 63.200 -0.017 0.000 0.987 104 S HN 0.690 nan 8.310 nan 0.000 0.512 105 E N 0.118 120.311 120.200 -0.011 0.000 2.312 105 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 105 E C -1.812 174.780 176.600 -0.013 0.000 0.894 105 E CA -0.882 55.514 56.400 -0.008 0.000 0.773 105 E CB 1.960 31.656 29.700 -0.007 0.000 1.241 105 E HN 0.518 nan 8.360 nan 0.000 0.432 106 L N 3.137 124.328 121.223 -0.053 0.000 2.676 106 L HA 0.319 4.659 4.340 -0.000 0.000 0.262 106 L C -1.813 175.060 176.870 0.004 0.000 0.965 106 L CA -0.218 54.635 54.840 0.021 0.000 0.920 106 L CB 0.442 42.514 42.059 0.022 0.000 1.260 106 L HN 0.493 nan 8.230 nan 0.000 0.422 116 T N 0.700 115.250 114.554 -0.007 0.000 2.948 116 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 116 T C -0.570 174.053 174.700 -0.128 0.000 1.019 116 T CA -0.861 61.175 62.100 -0.107 0.000 1.013 116 T CB 1.442 70.194 68.868 -0.194 0.000 1.117 116 T HN 0.248 nan 8.240 nan 0.000 0.533 117 L N 1.630 122.744 121.223 -0.182 0.000 2.376 117 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 117 L C -1.058 175.680 176.870 -0.220 0.000 0.987 117 L CA -0.643 54.093 54.840 -0.173 0.000 0.828 117 L CB 1.730 43.721 42.059 -0.113 0.000 1.249 117 L HN 0.686 nan 8.230 nan 0.000 0.409 118 V N 3.363 123.081 119.914 -0.326 0.000 2.472 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.290 118 V C -0.039 175.932 176.094 -0.205 0.000 1.037 118 V CA -0.407 61.714 62.300 -0.298 0.000 0.908 118 V CB 1.861 33.414 31.823 -0.450 0.000 0.985 118 V HN 0.805 nan 8.190 nan 0.000 0.454 119 T N 6.178 120.699 114.554 -0.055 0.000 2.840 119 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 119 T C -0.587 174.167 174.700 0.090 0.000 0.991 119 T CA -0.304 61.808 62.100 0.021 0.000 0.964 119 T CB 0.776 69.660 68.868 0.028 0.000 0.954 119 T HN 0.364 nan 8.240 nan 0.000 0.438 120 L N 3.375 124.674 121.223 0.127 0.000 2.305 120 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 120 L C -0.131 176.844 176.870 0.175 0.000 1.013 120 L CA -0.801 54.132 54.840 0.155 0.000 0.819 120 L CB 1.673 43.827 42.059 0.157 0.000 1.227 120 L HN 0.472 nan 8.230 nan 0.000 0.417 121 Q N 3.007 122.901 119.800 0.156 0.000 2.330 121 Q HA 0.599 4.939 4.340 -0.000 0.000 0.269 121 Q C -1.548 174.541 176.000 0.148 0.000 1.022 121 Q CA -0.506 55.391 55.803 0.157 0.000 0.796 121 Q CB 1.995 30.807 28.738 0.123 0.000 1.271 121 Q HN 0.450 nan 8.270 nan 0.000 0.450 122 L N 5.304 126.630 121.223 0.171 0.000 2.337 122 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 122 L C -1.170 175.784 176.870 0.141 0.000 1.018 122 L CA -0.225 54.700 54.840 0.143 0.000 0.876 122 L CB 0.840 42.991 42.059 0.153 0.000 1.236 122 L HN 0.548 nan 8.230 nan 0.000 0.436 123 L N 1.423 122.710 121.223 0.106 0.000 2.287 123 L HA 0.758 5.098 4.340 -0.000 0.000 0.287 123 L C -2.436 174.480 176.870 0.077 0.000 1.022 123 L CA -2.032 52.858 54.840 0.084 0.000 0.814 123 L CB 0.981 43.079 42.059 0.064 0.000 1.217 123 L HN 0.233 nan 8.230 nan 0.000 0.420 124 P HA 0.099 nan 4.420 nan 0.000 0.262 124 P C -0.515 176.825 177.300 0.065 0.000 1.199 124 P CA 0.200 63.337 63.100 0.060 0.000 0.763 124 P CB 1.002 32.730 31.700 0.048 0.000 0.790 125 V N 2.725 122.694 119.914 0.092 0.000 3.113 125 V HA 0.273 4.393 4.120 -0.000 0.000 0.316 125 V C 0.396 176.563 176.094 0.122 0.000 1.125 125 V CA -0.919 61.446 62.300 0.109 0.000 1.026 125 V CB 2.057 33.977 31.823 0.163 0.000 1.080 125 V HN 0.428 nan 8.190 nan 0.000 0.444 126 E N 0.587 120.840 120.200 0.089 0.000 2.299 126 E HA 0.393 4.743 4.350 -0.000 0.000 0.272 126 E C 0.875 177.551 176.600 0.126 0.000 1.043 126 E CA 1.075 57.521 56.400 0.075 0.000 0.895 126 E CB 0.589 30.307 29.700 0.030 0.000 1.011 126 E HN 0.968 nan 8.360 nan 0.000 0.432 127 G N 2.691 111.574 108.800 0.138 0.000 2.541 127 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.201 127 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.201 127 G C 0.494 175.490 174.900 0.160 0.000 1.026 127 G CA -0.097 45.119 45.100 0.193 0.000 0.687 127 G HN 1.075 nan 8.290 nan 0.000 0.492 128 G N -1.491 107.392 108.800 0.139 0.000 2.579 128 G HA2 0.529 4.489 3.960 -0.000 0.000 0.080 128 G HA3 0.529 4.489 3.960 -0.000 0.000 0.080 128 G C -0.643 174.260 174.900 0.005 0.000 1.040 128 G CA 0.957 46.063 45.100 0.009 0.000 1.118 128 G HN 1.082 nan 8.290 nan 0.000 0.485 129 T N 0.466 114.964 114.554 -0.093 0.000 2.942 129 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 129 T C -1.060 173.637 174.700 -0.005 0.000 1.044 129 T CA -0.369 61.720 62.100 -0.019 0.000 1.023 129 T CB 2.251 71.106 68.868 -0.022 0.000 1.123 129 T HN 0.580 nan 8.240 nan 0.000 0.512 130 E N 1.150 121.399 120.200 0.083 0.000 2.256 130 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 130 E C -1.770 174.902 176.600 0.120 0.000 0.877 130 E CA -0.786 55.693 56.400 0.132 0.000 0.757 130 E CB 1.433 31.221 29.700 0.146 0.000 1.183 130 E HN 0.310 nan 8.360 nan 0.000 0.418 131 L N 4.022 125.333 121.223 0.147 0.000 2.280 131 L HA 0.684 5.024 4.340 -0.000 0.000 0.287 131 L C -0.804 176.151 176.870 0.141 0.000 1.023 131 L CA -0.095 54.812 54.840 0.112 0.000 0.819 131 L CB 0.915 43.003 42.059 0.048 0.000 1.212 131 L HN 0.644 nan 8.230 nan 0.000 0.420 135 V N 2.376 122.302 119.914 0.020 0.000 2.495 135 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 135 V C -0.881 175.030 176.094 -0.304 0.000 1.031 135 V CA -0.692 61.509 62.300 -0.166 0.000 0.871 135 V CB 1.948 33.647 31.823 -0.208 0.000 0.988 135 V HN 0.831 nan 8.190 nan 0.000 0.432 136 D N 3.057 123.256 120.400 -0.336 0.000 2.344 136 D HA 0.435 5.075 4.640 -0.000 0.000 0.239 136 D C -0.913 175.190 176.300 -0.328 0.000 1.064 136 D CA -0.047 53.812 54.000 -0.235 0.000 0.829 136 D CB 1.738 42.478 40.800 -0.099 0.000 1.129 136 D HN 0.417 nan 8.370 nan 0.000 0.506 137 Y N 0.523 120.834 120.300 0.018 0.000 2.376 137 Y HA 0.385 4.935 4.550 -0.000 0.000 0.325 137 Y C 1.497 177.404 175.900 0.013 0.000 1.199 137 Y CA -0.842 57.269 58.100 0.019 0.000 1.206 137 Y CB 1.192 39.663 38.460 0.018 0.000 1.229 137 Y HN 0.432 nan 8.280 nan 0.000 0.480 138 A N 1.020 123.946 122.820 0.176 0.000 1.834 138 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 138 A C 1.203 178.841 177.584 0.090 0.000 1.203 138 A CA 2.001 54.097 52.037 0.100 0.000 0.621 138 A CB -1.186 17.862 19.000 0.081 0.000 0.841 138 A HN 0.755 nan 8.150 nan 0.000 0.446 139 T N -4.731 109.875 114.554 0.086 0.000 2.936 139 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 139 T C -2.396 172.328 174.700 0.039 0.000 1.003 139 T CA -1.510 60.619 62.100 0.049 0.000 1.005 139 T CB 1.508 70.392 68.868 0.026 0.000 1.097 139 T HN -0.003 nan 8.240 nan 0.000 0.532 140 P HA 0.052 nan 4.420 nan 0.000 0.236 140 P C 1.262 178.537 177.300 -0.042 0.000 1.177 140 P CA 0.340 63.437 63.100 -0.006 0.000 0.773 140 P CB 0.129 31.827 31.700 -0.003 0.000 0.878 141 E N -0.588 119.589 120.200 -0.038 0.000 2.400 141 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 141 E C 1.623 178.171 176.600 -0.087 0.000 1.012 141 E CA 0.579 56.946 56.400 -0.056 0.000 0.875 141 E CB -0.690 28.989 29.700 -0.034 0.000 0.859 141 E HN 0.095 nan 8.360 nan 0.000 0.498 142 A N 2.015 124.786 122.820 -0.082 0.000 1.970 142 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 142 A C 2.265 179.639 177.584 -0.351 0.000 1.170 142 A CA 0.690 52.660 52.037 -0.112 0.000 0.645 142 A CB -0.326 18.685 19.000 0.018 0.000 0.816 142 A HN -0.025 nan 8.150 nan 0.000 0.447 143 R N 0.089 120.340 120.500 -0.414 0.000 2.276 143 R HA -0.053 4.287 4.340 -0.000 0.000 0.203 143 R C 0.380 176.455 176.300 -0.376 0.000 1.017 143 R CA 1.018 56.706 56.100 -0.688 0.000 1.010 143 R CB -0.420 29.681 30.300 -0.330 0.000 0.900 143 R HN 0.455 nan 8.270 nan 0.000 0.469 144 D N -0.267 119.993 120.400 -0.233 0.000 2.201 144 D HA 0.041 4.681 4.640 -0.000 0.000 0.209 144 D C 1.580 177.796 176.300 -0.140 0.000 0.961 144 D CA 1.268 55.179 54.000 -0.149 0.000 0.861 144 D CB -0.037 40.704 40.800 -0.099 0.000 0.997 144 D HN 0.174 nan 8.370 nan 0.000 0.486 145 A N 0.484 123.215 122.820 -0.149 0.000 1.969 145 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 145 A C 2.251 179.752 177.584 -0.137 0.000 1.169 145 A CA 1.025 52.989 52.037 -0.123 0.000 0.635 145 A CB -0.305 18.630 19.000 -0.107 0.000 0.810 145 A HN 0.158 nan 8.150 nan 0.000 0.445 146 V N -0.744 119.056 119.914 -0.190 0.000 3.174 146 V HA 0.010 4.130 4.120 -0.000 0.000 0.254 146 V C 2.782 178.809 176.094 -0.112 0.000 1.120 146 V CA 0.840 63.046 62.300 -0.157 0.000 1.114 146 V CB -0.897 30.814 31.823 -0.187 0.000 0.756 146 V HN 0.579 nan 8.190 nan 0.000 0.467 147 A N 1.063 123.800 122.820 -0.139 0.000 1.882 147 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 147 A C 1.639 179.202 177.584 -0.035 0.000 1.253 147 A CA 2.327 54.315 52.037 -0.082 0.000 0.664 147 A CB -0.664 18.284 19.000 -0.087 0.000 0.838 147 A HN 0.847 nan 8.150 nan 0.000 0.460 148 A N -0.598 122.195 122.820 -0.044 0.000 2.786 148 A HA 0.558 4.878 4.320 -0.000 0.000 0.346 148 A C 0.430 177.987 177.584 -0.046 0.000 1.265 148 A CA 0.470 52.488 52.037 -0.032 0.000 0.858 148 A CB 0.017 19.000 19.000 -0.030 0.000 1.118 148 A HN 1.202 nan 8.150 nan 0.000 0.482 149 S N 0.705 116.375 115.700 -0.050 0.000 2.977 149 S HA 0.577 5.047 4.470 -0.000 0.000 0.250 149 S C 0.589 175.139 174.600 -0.084 0.000 1.005 149 S CA 0.770 58.925 58.200 -0.075 0.000 1.081 149 S CB -0.837 62.304 63.200 -0.099 0.000 1.018 149 S HN 2.419 nan 8.310 nan 0.000 0.539 153 T N 0.343 114.834 114.554 -0.105 0.000 3.004 153 T HA 0.148 4.498 4.350 -0.000 0.000 0.243 153 T C 0.947 175.555 174.700 -0.153 0.000 1.020 153 T CA 0.818 62.858 62.100 -0.100 0.000 1.145 153 T CB 0.014 68.840 68.868 -0.069 0.000 0.876 153 T HN 0.560 nan 8.240 nan 0.000 0.449 157 E N 0.301 120.333 120.200 -0.279 0.000 2.060 157 E HA 0.140 4.489 4.350 -0.000 0.000 0.189 157 E C 1.735 177.947 176.600 -0.647 0.000 0.974 157 E CA 1.102 57.275 56.400 -0.380 0.000 0.808 157 E CB -0.000 29.508 29.700 -0.319 0.000 0.768 157 E HN 0.263 nan 8.360 nan 0.000 0.453 158 A N 0.596 123.123 122.820 -0.487 0.000 1.978 158 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 158 A C 1.897 179.606 177.584 0.208 0.000 1.170 158 A CA 1.205 53.096 52.037 -0.243 0.000 0.636 158 A CB -0.698 18.210 19.000 -0.153 0.000 0.810 158 A HN 0.232 nan 8.150 nan 0.000 0.448 159 Y N -0.591 119.782 120.300 0.121 0.000 2.373 159 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 159 Y C 2.409 178.380 175.900 0.119 0.000 1.129 159 Y CA 0.778 59.026 58.100 0.248 0.000 1.226 159 Y CB -0.693 37.878 38.460 0.184 0.000 1.000 159 Y HN 0.362 nan 8.280 nan 0.000 0.549 160 R N -0.497 120.060 120.500 0.094 0.000 2.081 160 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 160 R C 1.948 178.335 176.300 0.145 0.000 1.131 160 R CA 1.745 57.866 56.100 0.035 0.000 0.960 160 R CB -0.325 29.924 30.300 -0.084 0.000 0.856 160 R HN 0.488 nan 8.270 nan 0.000 0.436 161 H N -0.510 118.653 119.070 0.155 0.000 2.319 161 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 161 H C 2.031 177.503 175.328 0.239 0.000 1.092 161 H CA 1.307 57.457 56.048 0.169 0.000 1.302 161 H CB -0.009 29.789 29.762 0.060 0.000 1.373 161 H HN 0.128 nan 8.280 nan 0.000 0.497 162 L N 1.166 122.647 121.223 0.429 0.000 2.017 162 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 162 L C 1.638 178.588 176.870 0.134 0.000 1.073 162 L CA 1.655 56.580 54.840 0.142 0.000 0.745 162 L CB -0.550 41.412 42.059 -0.163 0.000 0.894 162 L HN 0.168 nan 8.230 nan 0.000 0.432 163 D N -0.464 120.073 120.400 0.228 0.000 2.127 163 D HA -0.161 4.479 4.640 -0.000 0.000 0.190 163 D C 1.260 177.626 176.300 0.110 0.000 1.000 163 D CA 1.363 55.457 54.000 0.157 0.000 0.839 163 D CB -0.483 40.372 40.800 0.092 0.000 0.955 163 D HN 0.161 nan 8.370 nan 0.000 0.446 167 A N 0.879 123.713 122.820 0.024 0.000 1.917 167 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 167 A C 2.287 179.886 177.584 0.025 0.000 1.182 167 A CA 2.577 54.630 52.037 0.026 0.000 0.633 167 A CB -0.653 18.370 19.000 0.038 0.000 0.819 167 A HN 0.470 nan 8.150 nan 0.000 0.448 168 A N -0.398 122.441 122.820 0.032 0.000 1.940 168 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 168 A C 1.330 178.926 177.584 0.020 0.000 1.176 168 A CA 1.010 53.065 52.037 0.031 0.000 0.631 168 A CB -0.613 18.413 19.000 0.043 0.000 0.814 168 A HN 0.470 nan 8.150 nan 0.000 0.446 169 L N 1.345 122.575 121.223 0.012 0.000 2.400 169 L HA 0.153 4.493 4.340 -0.000 0.000 0.262 169 L C -0.291 176.580 176.870 0.003 0.000 1.309 169 L CA -0.034 54.809 54.840 0.004 0.000 1.186 169 L CB -0.561 41.493 42.059 -0.008 0.000 1.375 169 L HN 0.372 nan 8.230 nan 0.000 0.433 170 E N 0.000 120.204 120.200 0.007 0.000 2.725 170 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 170 E CA 0.000 56.404 56.400 0.007 0.000 0.976 170 E CB 0.000 29.705 29.700 0.009 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440