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 3edq_1_A DATA FIRST_RESID 35 DATA SEQUENCE NSYKMDYPEM GLCIIINNKN FHKSTGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDHSKRSSF VCVLLSHGEE GIIFGTNGPV DATA SEQUENCE DLKKITNFFR GDRCRSLTGK PKLFIIQACR GTELDCGIET 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.446 175.510 -0.106 0.000 1.280 35 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 35 N CB 0.000 38.442 38.487 -0.074 0.000 1.341 36 S N 0.606 116.251 115.700 -0.091 0.000 2.536 36 S HA 0.497 4.970 4.470 0.005 0.000 0.287 36 S C -1.180 173.390 174.600 -0.050 0.000 1.101 36 S CA -0.515 57.641 58.200 -0.073 0.000 0.950 36 S CB 0.764 63.969 63.200 0.007 0.000 1.056 36 S HN 0.371 nan 8.310 nan 0.000 0.481 37 Y N 2.289 122.625 120.300 0.059 0.000 2.597 37 Y HA 0.070 4.624 4.550 0.006 0.000 0.336 37 Y C 1.074 177.025 175.900 0.085 0.000 1.216 37 Y CA 0.247 58.395 58.100 0.081 0.000 1.463 37 Y CB 0.402 38.918 38.460 0.094 0.000 1.303 37 Y HN 0.501 nan 8.280 nan 0.000 0.576 38 K N 3.789 124.357 120.400 0.280 0.000 2.382 38 K HA 0.053 4.376 4.320 0.005 0.000 0.286 38 K C -0.123 176.621 176.600 0.240 0.000 1.062 38 K CA -0.036 56.359 56.287 0.181 0.000 1.000 38 K CB 0.151 32.719 32.500 0.113 0.000 0.954 38 K HN 0.653 nan 8.250 nan 0.000 0.470 39 M N 3.818 123.514 119.600 0.159 0.000 2.576 39 M HA 0.033 4.516 4.480 0.005 0.000 0.322 39 M C -0.266 176.099 176.300 0.108 0.000 1.184 39 M CA 0.066 55.462 55.300 0.160 0.000 0.967 39 M CB 0.258 32.932 32.600 0.124 0.000 1.372 39 M HN 0.577 nan 8.290 nan 0.000 0.509 40 D N -1.108 119.325 120.400 0.056 0.000 2.538 40 D HA 0.048 4.691 4.640 0.005 0.000 0.231 40 D C 0.026 176.304 176.300 -0.037 0.000 1.229 40 D CA -0.336 53.662 54.000 -0.003 0.000 0.828 40 D CB -0.438 40.337 40.800 -0.042 0.000 1.035 40 D HN 0.082 nan 8.370 nan 0.000 0.495 41 Y N 1.027 121.333 120.300 0.010 0.000 2.394 41 Y HA 0.142 4.695 4.550 0.005 0.000 0.351 41 Y C -0.774 175.122 175.900 -0.006 0.000 1.272 41 Y CA -1.267 56.838 58.100 0.009 0.000 1.508 41 Y CB -0.123 38.348 38.460 0.018 0.000 1.369 41 Y HN -0.125 nan 8.280 nan 0.000 0.639 42 P HA -0.129 nan 4.420 nan 0.000 0.219 42 P C -0.872 176.462 177.300 0.055 0.000 1.146 42 P CA 1.583 64.732 63.100 0.082 0.000 0.808 42 P CB 0.292 32.036 31.700 0.074 0.000 0.779 43 E N -2.021 118.217 120.200 0.064 0.000 2.272 43 E HA 0.253 4.607 4.350 0.005 0.000 0.269 43 E C 0.621 177.188 176.600 -0.054 0.000 0.877 43 E CA -0.748 55.647 56.400 -0.007 0.000 0.755 43 E CB 1.347 31.043 29.700 -0.007 0.000 1.192 43 E HN -0.221 nan 8.360 nan 0.000 0.422 44 M N 0.940 120.427 119.600 -0.188 0.000 2.159 44 M HA 0.033 4.516 4.480 0.005 0.000 0.263 44 M C 0.943 177.040 176.300 -0.339 0.000 1.063 44 M CA 1.584 56.647 55.300 -0.395 0.000 1.110 44 M CB -0.970 31.082 32.600 -0.912 0.000 1.374 44 M HN 0.860 nan 8.290 nan 0.000 0.411 45 G N -0.496 108.182 108.800 -0.204 0.000 2.343 45 G HA2 0.041 4.004 3.960 0.005 0.000 0.465 45 G HA3 0.041 4.004 3.960 0.005 0.000 0.465 45 G C -1.192 173.834 174.900 0.208 0.000 1.282 45 G CA -1.036 44.106 45.100 0.071 0.000 0.996 45 G HN 0.220 nan 8.290 nan 0.000 0.521 46 L N -0.578 120.808 121.223 0.271 0.000 2.395 46 L HA 0.563 4.906 4.340 0.005 0.000 0.269 46 L C 0.562 177.422 176.870 -0.017 0.000 1.133 46 L CA -0.616 54.339 54.840 0.191 0.000 0.812 46 L CB 1.498 43.722 42.059 0.275 0.000 1.125 46 L HN 0.724 nan 8.230 nan 0.000 0.452 47 C N 5.377 124.606 119.300 -0.118 0.000 2.335 47 C HA 0.481 4.944 4.460 0.005 0.000 0.318 47 C C -0.077 174.711 174.990 -0.338 0.000 1.150 47 C CA -0.733 58.011 59.018 -0.457 0.000 1.466 47 C CB -0.553 26.836 27.740 -0.584 0.000 2.024 47 C HN 0.528 nan 8.230 nan 0.000 0.429 48 I N 7.230 127.565 120.570 -0.391 0.000 2.325 48 I HA 0.357 4.531 4.170 0.005 0.000 0.291 48 I C 0.230 176.213 176.117 -0.223 0.000 1.019 48 I CA -0.410 60.770 61.300 -0.199 0.000 1.302 48 I CB 0.856 38.824 38.000 -0.054 0.000 1.401 48 I HN 0.558 nan 8.210 nan 0.000 0.485 49 I N 7.385 127.868 120.570 -0.144 0.000 2.354 49 I HA 0.382 4.555 4.170 0.005 0.000 0.286 49 I C -0.015 176.073 176.117 -0.047 0.000 1.007 49 I CA -0.355 60.875 61.300 -0.117 0.000 1.167 49 I CB 1.316 39.252 38.000 -0.106 0.000 1.320 49 I HN 0.322 nan 8.210 nan 0.000 0.458 50 I N 5.752 126.308 120.570 -0.024 0.000 2.307 50 I HA 0.219 4.392 4.170 0.005 0.000 0.289 50 I C -0.156 175.974 176.117 0.022 0.000 1.021 50 I CA -0.307 61.001 61.300 0.014 0.000 1.224 50 I CB 1.048 39.076 38.000 0.046 0.000 1.376 50 I HN 0.520 nan 8.210 nan 0.000 0.470 51 N N 5.971 124.679 118.700 0.013 0.000 2.626 51 N HA 0.244 4.987 4.740 0.005 0.000 0.242 51 N C -1.101 174.409 175.510 -0.000 0.000 1.005 51 N CA -0.463 52.596 53.050 0.016 0.000 0.905 51 N CB 0.492 38.982 38.487 0.004 0.000 1.128 51 N HN 0.356 nan 8.380 nan 0.000 0.512 52 N N 2.283 120.996 118.700 0.022 0.000 2.437 52 N HA 0.184 4.927 4.740 0.005 0.000 0.259 52 N C 0.479 175.937 175.510 -0.086 0.000 0.983 52 N CA -0.183 52.813 53.050 -0.090 0.000 0.937 52 N CB 1.887 40.348 38.487 -0.044 0.000 1.122 52 N HN 0.589 nan 8.380 nan 0.000 0.499 53 K N 1.634 121.914 120.400 -0.200 0.000 2.306 53 K HA 0.240 4.563 4.320 0.005 0.000 0.200 53 K C -0.419 176.113 176.600 -0.113 0.000 1.083 53 K CA 0.342 56.591 56.287 -0.063 0.000 0.959 53 K CB 0.459 32.940 32.500 -0.032 0.000 0.994 53 K HN 0.386 nan 8.250 nan 0.000 0.492 54 N N 0.568 119.070 118.700 -0.329 0.000 2.342 54 N HA 0.255 4.998 4.740 0.005 0.000 0.293 54 N C -1.361 173.879 175.510 -0.450 0.000 1.026 54 N CA -0.291 52.633 53.050 -0.210 0.000 0.857 54 N CB 1.421 39.849 38.487 -0.097 0.000 1.256 54 N HN -0.076 nan 8.380 nan 0.000 0.484 55 F N -0.198 119.779 119.950 0.046 0.000 2.579 55 F HA 0.245 4.773 4.527 0.002 0.000 0.324 55 F C 1.041 176.898 175.800 0.094 0.000 1.058 55 F CA -0.893 57.161 58.000 0.091 0.000 0.944 55 F CB 0.959 40.009 39.000 0.083 0.000 1.245 55 F HN 0.337 nan 8.300 nan 0.000 0.477 56 H N 2.211 121.426 119.070 0.241 0.000 2.897 56 H HA 0.057 4.616 4.556 0.005 0.000 0.347 56 H C 0.711 176.125 175.328 0.144 0.000 1.068 56 H CA 0.700 56.841 56.048 0.156 0.000 1.426 56 H CB 1.067 30.913 29.762 0.140 0.000 1.410 56 H HN 0.653 nan 8.280 nan 0.000 0.597 57 K N 1.975 122.250 120.400 -0.209 0.000 2.152 57 K HA -0.168 4.155 4.320 0.005 0.000 0.206 57 K C 2.244 178.914 176.600 0.118 0.000 1.048 57 K CA 1.588 57.843 56.287 -0.053 0.000 0.933 57 K CB 0.098 32.503 32.500 -0.159 0.000 0.721 57 K HN 0.628 nan 8.250 nan 0.000 0.447 58 S N 0.466 116.392 115.700 0.378 0.000 2.400 58 S HA -0.185 4.288 4.470 0.005 0.000 0.232 58 S C 2.096 176.830 174.600 0.224 0.000 1.025 58 S CA 1.724 60.113 58.200 0.316 0.000 0.993 58 S CB -0.912 62.488 63.200 0.333 0.000 0.808 58 S HN 0.461 nan 8.310 nan 0.000 0.478 59 T N -1.964 112.743 114.554 0.255 0.000 2.962 59 T HA 0.270 4.623 4.350 0.005 0.000 0.270 59 T C 1.845 176.539 174.700 -0.010 0.000 1.088 59 T CA 1.152 63.363 62.100 0.184 0.000 1.127 59 T CB -1.185 67.805 68.868 0.203 0.000 0.883 59 T HN 1.359 nan 8.240 nan 0.000 0.493 60 G N 0.959 109.750 108.800 -0.014 0.000 2.166 60 G HA2 -0.299 3.664 3.960 0.005 0.000 0.260 60 G HA3 -0.299 3.664 3.960 0.005 0.000 0.260 60 G C -0.070 174.709 174.900 -0.202 0.000 0.986 60 G CA 0.479 45.530 45.100 -0.082 0.000 0.683 60 G HN 0.794 nan 8.290 nan 0.000 0.527 61 M N 2.666 122.085 119.600 -0.302 0.000 2.185 61 M HA 0.579 5.063 4.480 0.005 0.000 0.357 61 M C 1.049 177.228 176.300 -0.201 0.000 1.260 61 M CA 0.042 55.052 55.300 -0.482 0.000 1.124 61 M CB 0.796 32.808 32.600 -0.980 0.000 1.600 61 M HN 0.525 nan 8.290 nan 0.000 0.467 62 T N 1.894 116.347 114.554 -0.169 0.000 2.913 62 T HA 0.383 4.736 4.350 0.005 0.000 0.287 62 T C 0.271 174.989 174.700 0.030 0.000 1.008 62 T CA -0.843 61.229 62.100 -0.048 0.000 1.067 62 T CB 0.856 69.689 68.868 -0.059 0.000 0.996 62 T HN 0.791 nan 8.240 nan 0.000 0.513 63 S N 0.871 116.619 115.700 0.080 0.000 2.593 63 S HA -0.009 4.464 4.470 0.005 0.000 0.300 63 S C 0.543 175.203 174.600 0.101 0.000 1.267 63 S CA -0.362 57.908 58.200 0.117 0.000 1.065 63 S CB -0.291 62.945 63.200 0.060 0.000 0.807 63 S HN 0.634 nan 8.310 nan 0.000 0.499 64 R N 4.043 124.634 120.500 0.152 0.000 3.701 64 R HA 0.145 4.488 4.340 0.005 0.000 0.210 64 R C 0.147 176.488 176.300 0.069 0.000 1.598 64 R CA -0.199 55.969 56.100 0.114 0.000 1.427 64 R CB -0.006 30.403 30.300 0.183 0.000 1.339 64 R HN 0.481 nan 8.270 nan 0.000 0.720 65 S N 0.661 116.387 115.700 0.043 0.000 2.563 65 S HA 0.136 4.610 4.470 0.005 0.000 0.294 65 S C 1.475 176.091 174.600 0.027 0.000 1.279 65 S CA 0.944 59.161 58.200 0.028 0.000 1.069 65 S CB 0.997 64.207 63.200 0.017 0.000 0.828 65 S HN 0.910 nan 8.310 nan 0.000 0.497 66 G N 2.414 111.228 108.800 0.024 0.000 2.232 66 G HA2 -0.291 3.672 3.960 0.005 0.000 0.226 66 G HA3 -0.291 3.672 3.960 0.005 0.000 0.226 66 G C 0.977 175.893 174.900 0.027 0.000 0.996 66 G CA 0.479 45.592 45.100 0.022 0.000 0.626 66 G HN 0.699 nan 8.290 nan 0.000 0.509 67 T N 0.375 114.950 114.554 0.035 0.000 2.951 67 T HA 0.031 4.384 4.350 0.005 0.000 0.268 67 T C 1.926 176.642 174.700 0.027 0.000 1.073 67 T CA 2.024 64.147 62.100 0.039 0.000 1.134 67 T CB -0.318 68.585 68.868 0.058 0.000 0.884 67 T HN 0.339 nan 8.240 nan 0.000 0.479 68 D N 0.628 121.040 120.400 0.021 0.000 2.178 68 D HA -0.035 4.608 4.640 0.005 0.000 0.202 68 D C 2.165 178.474 176.300 0.015 0.000 0.974 68 D CA 0.651 54.660 54.000 0.014 0.000 0.841 68 D CB -0.295 40.511 40.800 0.010 0.000 0.953 68 D HN 0.318 nan 8.370 nan 0.000 0.478 69 V N 1.408 121.331 119.914 0.016 0.000 2.343 69 V HA -0.210 3.913 4.120 0.005 0.000 0.247 69 V C 1.886 177.991 176.094 0.018 0.000 1.051 69 V CA 1.631 63.940 62.300 0.015 0.000 1.036 69 V CB -0.373 31.458 31.823 0.014 0.000 0.654 69 V HN 0.046 nan 8.190 nan 0.000 0.451 70 D N 0.519 120.932 120.400 0.021 0.000 2.097 70 D HA -0.107 4.537 4.640 0.005 0.000 0.195 70 D C 2.252 178.567 176.300 0.025 0.000 0.989 70 D CA 1.716 55.731 54.000 0.025 0.000 0.827 70 D CB -0.394 40.422 40.800 0.028 0.000 0.966 70 D HN 0.419 nan 8.370 nan 0.000 0.456 71 A N 0.906 123.738 122.820 0.020 0.000 1.902 71 A HA -0.044 4.280 4.320 0.005 0.000 0.217 71 A C 2.286 179.881 177.584 0.019 0.000 1.181 71 A CA 2.291 54.336 52.037 0.014 0.000 0.623 71 A CB -0.740 18.265 19.000 0.008 0.000 0.818 71 A HN 0.237 nan 8.150 nan 0.000 0.443 72 A N -0.045 122.786 122.820 0.019 0.000 1.930 72 A HA -0.174 4.150 4.320 0.005 0.000 0.217 72 A C 2.005 179.606 177.584 0.028 0.000 1.175 72 A CA 1.913 53.963 52.037 0.021 0.000 0.627 72 A CB -0.638 18.372 19.000 0.016 0.000 0.815 72 A HN 0.552 nan 8.150 nan 0.000 0.443 73 N N 0.334 119.050 118.700 0.028 0.000 2.084 73 N HA -0.098 4.645 4.740 0.005 0.000 0.190 73 N C 1.573 177.114 175.510 0.052 0.000 1.030 73 N CA 1.639 54.706 53.050 0.029 0.000 0.849 73 N CB -0.460 38.040 38.487 0.023 0.000 1.012 73 N HN 0.471 nan 8.380 nan 0.000 0.423 74 L N 0.410 121.677 121.223 0.073 0.000 2.046 74 L HA -0.107 4.237 4.340 0.005 0.000 0.208 74 L C 2.678 179.656 176.870 0.180 0.000 1.077 74 L CA 1.195 56.127 54.840 0.152 0.000 0.747 74 L CB -0.430 41.688 42.059 0.098 0.000 0.896 74 L HN 0.221 nan 8.230 nan 0.000 0.432 75 R N 0.296 120.851 120.500 0.092 0.000 2.091 75 R HA -0.251 4.092 4.340 0.005 0.000 0.238 75 R C 2.231 178.590 176.300 0.098 0.000 1.136 75 R CA 1.953 58.103 56.100 0.083 0.000 0.959 75 R CB -0.091 30.234 30.300 0.043 0.000 0.856 75 R HN 0.241 nan 8.270 nan 0.000 0.437 76 E N -0.214 120.025 120.200 0.066 0.000 2.072 76 E HA -0.099 4.254 4.350 0.005 0.000 0.191 76 E C 1.662 178.278 176.600 0.028 0.000 0.985 76 E CA 2.130 58.556 56.400 0.043 0.000 0.801 76 E CB -0.236 29.478 29.700 0.022 0.000 0.750 76 E HN 0.307 nan 8.360 nan 0.000 0.452 77 T N -0.133 114.427 114.554 0.010 0.000 2.708 77 T HA -0.126 4.227 4.350 0.005 0.000 0.266 77 T C 1.429 176.013 174.700 -0.195 0.000 1.037 77 T CA 1.573 63.607 62.100 -0.110 0.000 1.146 77 T CB -0.466 68.308 68.868 -0.157 0.000 0.865 77 T HN 0.157 nan 8.240 nan 0.000 0.435 78 F N 0.896 120.832 119.950 -0.022 0.000 2.367 78 F HA 0.177 4.705 4.527 0.001 0.000 0.298 78 F C 2.545 178.404 175.800 0.098 0.000 1.094 78 F CA 0.424 58.427 58.000 0.005 0.000 1.409 78 F CB -0.226 38.701 39.000 -0.121 0.000 1.064 78 F HN -0.050 nan 8.300 nan 0.000 0.528 79 R N 0.618 121.231 120.500 0.188 0.000 2.091 79 R HA -0.192 4.151 4.340 0.005 0.000 0.238 79 R C 1.851 178.202 176.300 0.085 0.000 1.136 79 R CA 1.767 57.943 56.100 0.127 0.000 0.959 79 R CB -0.294 30.054 30.300 0.079 0.000 0.856 79 R HN 0.172 nan 8.270 nan 0.000 0.437 80 N N 0.534 119.260 118.700 0.043 0.000 2.309 80 N HA -0.101 4.642 4.740 0.005 0.000 0.182 80 N C 1.403 176.922 175.510 0.015 0.000 1.018 80 N CA 0.863 53.920 53.050 0.011 0.000 0.876 80 N CB 0.011 38.485 38.487 -0.021 0.000 0.972 80 N HN 0.301 nan 8.380 nan 0.000 0.434 81 L N 0.591 121.841 121.223 0.045 0.000 2.591 81 L HA 0.109 4.452 4.340 0.005 0.000 0.228 81 L C 0.122 177.051 176.870 0.098 0.000 1.133 81 L CA 0.116 55.012 54.840 0.093 0.000 0.880 81 L CB -0.006 42.144 42.059 0.152 0.000 1.033 81 L HN -0.031 nan 8.230 nan 0.000 0.450 82 K N -1.630 118.818 120.400 0.080 0.000 3.251 82 K HA -0.202 4.121 4.320 0.005 0.000 0.282 82 K C -0.807 175.756 176.600 -0.062 0.000 1.201 82 K CA 0.685 56.974 56.287 0.003 0.000 0.827 82 K CB -2.643 29.824 32.500 -0.055 0.000 1.286 82 K HN 0.204 nan 8.250 nan 0.000 0.503 83 Y N 1.369 121.718 120.300 0.082 0.000 2.304 83 Y HA 0.166 4.720 4.550 0.006 0.000 0.327 83 Y C 1.357 177.287 175.900 0.049 0.000 1.209 83 Y CA -0.407 57.740 58.100 0.079 0.000 1.299 83 Y CB 0.712 39.248 38.460 0.127 0.000 1.249 83 Y HN 0.079 nan 8.280 nan 0.000 0.519 84 E N 2.793 123.092 120.200 0.165 0.000 1.932 84 E HA 0.270 4.623 4.350 0.005 0.000 0.275 84 E C -1.358 175.299 176.600 0.095 0.000 1.159 84 E CA -0.320 56.140 56.400 0.101 0.000 0.905 84 E CB 0.214 29.952 29.700 0.064 0.000 1.059 84 E HN 0.415 nan 8.360 nan 0.000 0.400 85 V N 5.697 125.659 119.914 0.079 0.000 2.498 85 V HA 0.275 4.399 4.120 0.005 0.000 0.279 85 V C 0.371 176.472 176.094 0.012 0.000 1.048 85 V CA -0.239 62.078 62.300 0.028 0.000 0.967 85 V CB 1.075 32.923 31.823 0.042 0.000 0.988 85 V HN 0.638 nan 8.190 nan 0.000 0.473 86 R N 3.615 124.107 120.500 -0.014 0.000 2.409 86 R HA 0.429 4.772 4.340 0.005 0.000 0.313 86 R C -1.002 175.286 176.300 -0.019 0.000 0.953 86 R CA -0.631 55.467 56.100 -0.004 0.000 0.849 86 R CB 1.289 31.596 30.300 0.012 0.000 1.171 86 R HN 0.658 nan 8.270 nan 0.000 0.458 87 N N 2.334 121.027 118.700 -0.011 0.000 2.426 87 N HA 0.210 4.953 4.740 0.005 0.000 0.275 87 N C -0.941 174.565 175.510 -0.006 0.000 1.019 87 N CA -0.361 52.681 53.050 -0.014 0.000 0.941 87 N CB 0.999 39.481 38.487 -0.008 0.000 1.123 87 N HN 0.115 nan 8.380 nan 0.000 0.486 88 K N 1.757 122.153 120.400 -0.006 0.000 2.324 88 K HA 0.419 4.743 4.320 0.005 0.000 0.253 88 K C -0.975 175.622 176.600 -0.004 0.000 0.932 88 K CA -0.630 55.657 56.287 -0.000 0.000 0.799 88 K CB 1.725 34.231 32.500 0.010 0.000 1.154 88 K HN 0.573 nan 8.250 nan 0.000 0.425 89 N N 1.397 120.091 118.700 -0.010 0.000 2.321 89 N HA 0.199 4.942 4.740 0.005 0.000 0.299 89 N C -1.403 174.086 175.510 -0.036 0.000 1.048 89 N CA -0.641 52.395 53.050 -0.022 0.000 0.836 89 N CB 1.059 39.533 38.487 -0.022 0.000 1.269 89 N HN 0.414 nan 8.380 nan 0.000 0.486 90 D N 1.219 121.580 120.400 -0.065 0.000 2.828 90 D HA -0.151 4.492 4.640 0.005 0.000 0.241 90 D C -0.976 175.286 176.300 -0.063 0.000 1.142 90 D CA 0.794 54.730 54.000 -0.107 0.000 0.755 90 D CB -0.594 40.142 40.800 -0.106 0.000 1.014 90 D HN 0.405 nan 8.370 nan 0.000 0.420 91 L N 0.490 121.693 121.223 -0.034 0.000 2.312 91 L HA 0.354 4.697 4.340 0.005 0.000 0.281 91 L C 1.709 178.588 176.870 0.015 0.000 1.070 91 L CA -0.727 54.113 54.840 -0.000 0.000 0.805 91 L CB 1.306 43.379 42.059 0.022 0.000 1.174 91 L HN 0.131 nan 8.230 nan 0.000 0.434 92 T N -1.035 113.532 114.554 0.022 0.000 2.748 92 T HA 0.072 4.425 4.350 0.005 0.000 0.304 92 T C 1.290 176.020 174.700 0.049 0.000 1.041 92 T CA -0.457 61.667 62.100 0.040 0.000 1.033 92 T CB 0.591 69.477 68.868 0.030 0.000 0.995 92 T HN 0.784 nan 8.240 nan 0.000 0.536 93 R N 0.604 121.132 120.500 0.047 0.000 2.148 93 R HA -0.089 4.255 4.340 0.005 0.000 0.227 93 R C 1.636 177.958 176.300 0.037 0.000 1.103 93 R CA 1.418 57.540 56.100 0.036 0.000 0.983 93 R CB -0.538 29.761 30.300 -0.003 0.000 0.874 93 R HN 0.673 nan 8.270 nan 0.000 0.451 94 E N 1.578 121.794 120.200 0.027 0.000 2.072 94 E HA -0.134 4.220 4.350 0.005 0.000 0.191 94 E C 1.786 178.404 176.600 0.031 0.000 0.985 94 E CA 1.469 57.886 56.400 0.028 0.000 0.801 94 E CB -0.045 29.665 29.700 0.016 0.000 0.750 94 E HN 0.516 nan 8.360 nan 0.000 0.452 95 E N 0.227 120.444 120.200 0.029 0.000 2.110 95 E HA -0.137 4.216 4.350 0.005 0.000 0.193 95 E C 1.987 178.611 176.600 0.040 0.000 0.988 95 E CA 0.789 57.204 56.400 0.026 0.000 0.804 95 E CB -0.102 29.611 29.700 0.021 0.000 0.745 95 E HN 0.258 nan 8.360 nan 0.000 0.458 96 I N 0.348 120.953 120.570 0.059 0.000 2.163 96 I HA -0.278 3.895 4.170 0.005 0.000 0.243 96 I C 2.256 178.438 176.117 0.108 0.000 1.085 96 I CA 0.894 62.246 61.300 0.088 0.000 1.347 96 I CB -0.261 37.800 38.000 0.102 0.000 1.044 96 I HN 0.021 nan 8.210 nan 0.000 0.408 97 V N 1.239 121.219 119.914 0.110 0.000 2.358 97 V HA -0.263 3.861 4.120 0.005 0.000 0.246 97 V C 2.557 178.663 176.094 0.021 0.000 1.047 97 V CA 2.190 64.587 62.300 0.162 0.000 1.035 97 V CB -0.790 31.147 31.823 0.190 0.000 0.658 97 V HN 0.587 nan 8.190 nan 0.000 0.452 98 E N 0.481 120.682 120.200 0.000 0.000 2.106 98 E HA -0.265 4.088 4.350 0.005 0.000 0.192 98 E C 2.249 178.796 176.600 -0.087 0.000 0.984 98 E CA 1.715 58.077 56.400 -0.064 0.000 0.806 98 E CB -0.294 29.389 29.700 -0.029 0.000 0.750 98 E HN 0.484 nan 8.360 nan 0.000 0.458 99 L N 0.708 121.917 121.223 -0.022 0.000 1.994 99 L HA -0.173 4.170 4.340 0.005 0.000 0.208 99 L C 2.463 179.336 176.870 0.005 0.000 1.071 99 L CA 1.829 56.671 54.840 0.004 0.000 0.745 99 L CB -0.376 41.712 42.059 0.048 0.000 0.892 99 L HN 0.170 nan 8.230 nan 0.000 0.431 100 M N -0.584 119.042 119.600 0.045 0.000 2.159 100 M HA -0.173 4.310 4.480 0.005 0.000 0.263 100 M C 2.420 178.535 176.300 -0.307 0.000 1.063 100 M CA 1.557 56.934 55.300 0.128 0.000 1.110 100 M CB -1.467 31.367 32.600 0.390 0.000 1.374 100 M HN 0.377 nan 8.290 nan 0.000 0.411 101 R N 0.688 120.697 120.500 -0.820 0.000 2.080 101 R HA -0.199 4.144 4.340 0.005 0.000 0.236 101 R C 1.594 177.574 176.300 -0.534 0.000 1.137 101 R CA 2.160 57.541 56.100 -1.199 0.000 0.943 101 R CB -0.187 29.483 30.300 -1.050 0.000 0.846 101 R HN 0.254 nan 8.270 nan 0.000 0.431 102 D N -0.045 120.175 120.400 -0.299 0.000 2.104 102 D HA -0.141 4.503 4.640 0.005 0.000 0.194 102 D C 1.994 178.235 176.300 -0.097 0.000 0.994 102 D CA 1.384 55.290 54.000 -0.158 0.000 0.830 102 D CB -0.321 40.423 40.800 -0.094 0.000 0.959 102 D HN 0.106 nan 8.370 nan 0.000 0.452 103 V N 1.256 121.154 119.914 -0.027 0.000 2.332 103 V HA -0.238 3.885 4.120 0.005 0.000 0.248 103 V C 2.530 178.683 176.094 0.098 0.000 1.055 103 V CA 2.008 64.371 62.300 0.105 0.000 1.038 103 V CB -0.763 31.223 31.823 0.273 0.000 0.651 103 V HN 0.297 nan 8.190 nan 0.000 0.450 104 S N -0.135 115.449 115.700 -0.193 0.000 2.474 104 S HA -0.149 4.324 4.470 0.005 0.000 0.235 104 S C 1.652 176.139 174.600 -0.189 0.000 0.997 104 S CA 1.087 59.013 58.200 -0.456 0.000 0.949 104 S CB -0.362 62.227 63.200 -1.018 0.000 0.766 104 S HN 0.693 nan 8.310 nan 0.000 0.517 105 K N 0.802 121.121 120.400 -0.135 0.000 2.374 105 K HA 0.250 4.573 4.320 0.005 0.000 0.196 105 K C 0.273 176.845 176.600 -0.046 0.000 1.023 105 K CA -0.028 56.206 56.287 -0.090 0.000 1.103 105 K CB 0.311 32.745 32.500 -0.110 0.000 0.848 105 K HN 0.563 nan 8.250 nan 0.000 0.528 106 E N 1.493 121.673 120.200 -0.033 0.000 2.391 106 E HA -0.022 4.331 4.350 0.005 0.000 0.255 106 E C -0.487 176.046 176.600 -0.111 0.000 1.187 106 E CA -0.198 56.131 56.400 -0.118 0.000 0.941 106 E CB 0.509 30.055 29.700 -0.255 0.000 1.010 106 E HN -0.048 nan 8.360 nan 0.000 0.458 107 D N 0.813 121.125 120.400 -0.147 0.000 2.393 107 D HA 0.024 4.667 4.640 0.005 0.000 0.232 107 D C -0.155 176.056 176.300 -0.149 0.000 1.192 107 D CA 0.007 53.958 54.000 -0.081 0.000 0.882 107 D CB 0.174 40.944 40.800 -0.050 0.000 1.038 107 D HN 0.417 nan 8.370 nan 0.000 0.499 108 H N 2.332 121.385 119.070 -0.028 0.000 2.538 108 H HA 0.093 4.651 4.556 0.005 0.000 0.286 108 H C 1.379 176.659 175.328 -0.081 0.000 1.035 108 H CA -0.158 55.868 56.048 -0.037 0.000 1.169 108 H CB 0.538 30.283 29.762 -0.029 0.000 1.417 108 H HN 0.302 nan 8.280 nan 0.000 0.567 109 S N 0.737 116.452 115.700 0.025 0.000 2.387 109 S HA -0.105 4.368 4.470 0.005 0.000 0.230 109 S C 1.860 176.446 174.600 -0.022 0.000 1.035 109 S CA 1.201 59.402 58.200 0.002 0.000 1.014 109 S CB 0.087 63.308 63.200 0.034 0.000 0.836 109 S HN 0.447 nan 8.310 nan 0.000 0.466 110 K N 0.532 120.933 120.400 0.001 0.000 2.387 110 K HA 0.181 4.504 4.320 0.005 0.000 0.198 110 K C -0.057 176.552 176.600 0.015 0.000 1.022 110 K CA 0.045 56.372 56.287 0.067 0.000 1.128 110 K CB 0.410 32.949 32.500 0.065 0.000 0.853 110 K HN 0.251 nan 8.250 nan 0.000 0.523 111 R N -0.069 120.363 120.500 -0.114 0.000 2.460 111 R HA 0.226 4.569 4.340 0.005 0.000 0.303 111 R C 0.717 176.817 176.300 -0.333 0.000 0.968 111 R CA -0.277 55.761 56.100 -0.105 0.000 0.889 111 R CB 1.526 31.852 30.300 0.042 0.000 1.123 111 R HN -0.114 nan 8.270 nan 0.000 0.455 112 S N 0.365 115.974 115.700 -0.152 0.000 2.436 112 S HA -0.042 4.431 4.470 0.005 0.000 0.228 112 S C 0.635 175.195 174.600 -0.067 0.000 1.014 112 S CA 0.776 58.925 58.200 -0.084 0.000 0.950 112 S CB 0.132 63.418 63.200 0.144 0.000 0.784 112 S HN 0.793 nan 8.310 nan 0.000 0.504 113 S N -0.261 115.437 115.700 -0.004 0.000 2.672 113 S HA 0.725 5.198 4.470 0.005 0.000 0.271 113 S C -1.610 173.083 174.600 0.156 0.000 1.171 113 S CA -0.942 57.285 58.200 0.045 0.000 0.817 113 S CB 1.427 64.685 63.200 0.096 0.000 1.150 113 S HN 0.143 nan 8.310 nan 0.000 0.478 114 F N 0.802 120.696 119.950 -0.092 0.000 2.561 114 F HA 0.759 5.291 4.527 0.008 0.000 0.313 114 F C -1.755 173.844 175.800 -0.335 0.000 1.126 114 F CA -0.599 57.295 58.000 -0.177 0.000 0.918 114 F CB 1.880 40.693 39.000 -0.312 0.000 1.199 114 F HN 0.607 nan 8.300 nan 0.000 0.444 115 V N 5.292 124.424 119.914 -1.304 0.000 2.540 115 V HA 0.467 4.590 4.120 0.005 0.000 0.302 115 V C -0.968 174.178 176.094 -1.581 0.000 1.035 115 V CA -0.875 60.664 62.300 -1.268 0.000 0.873 115 V CB 1.532 32.706 31.823 -1.082 0.000 0.992 115 V HN 0.998 nan 8.190 nan 0.000 0.428 116 C N 5.982 124.491 119.300 -1.320 0.000 2.396 116 C HA 0.828 5.291 4.460 0.005 0.000 0.321 116 C C -0.485 174.215 174.990 -0.483 0.000 1.233 116 C CA -0.202 58.321 59.018 -0.826 0.000 1.440 116 C CB 0.654 28.004 27.740 -0.651 0.000 2.110 116 C HN 0.721 nan 8.230 nan 0.000 0.473 117 V N 7.579 127.286 119.914 -0.345 0.000 2.417 117 V HA 0.481 4.604 4.120 0.005 0.000 0.291 117 V C -0.224 175.827 176.094 -0.073 0.000 1.024 117 V CA -0.352 61.825 62.300 -0.203 0.000 0.861 117 V CB 1.423 33.105 31.823 -0.234 0.000 0.985 117 V HN 0.769 nan 8.190 nan 0.000 0.436 118 L N 6.305 127.528 121.223 0.000 0.000 2.305 118 L HA 0.611 4.954 4.340 0.005 0.000 0.284 118 L C -0.804 176.101 176.870 0.059 0.000 1.013 118 L CA -0.407 54.465 54.840 0.053 0.000 0.819 118 L CB 1.469 43.586 42.059 0.096 0.000 1.227 118 L HN 0.465 nan 8.230 nan 0.000 0.417 119 L N 3.283 124.549 121.223 0.072 0.000 2.353 119 L HA 0.670 5.014 4.340 0.005 0.000 0.270 119 L C -0.113 176.849 176.870 0.152 0.000 1.003 119 L CA 0.016 54.909 54.840 0.089 0.000 0.862 119 L CB 1.494 43.591 42.059 0.063 0.000 1.221 119 L HN 0.620 nan 8.230 nan 0.000 0.430 120 S N -0.088 115.724 115.700 0.186 0.000 2.703 120 S HA 0.388 4.861 4.470 0.005 0.000 0.273 120 S C -1.383 173.358 174.600 0.235 0.000 1.178 120 S CA -0.633 57.757 58.200 0.317 0.000 0.838 120 S CB 1.039 64.451 63.200 0.354 0.000 1.178 120 S HN 0.709 nan 8.310 nan 0.000 0.494 121 H N -0.116 118.974 119.070 0.034 0.000 2.679 121 H HA 0.656 5.215 4.556 0.005 0.000 0.369 121 H C 0.262 175.594 175.328 0.008 0.000 1.178 121 H CA 1.419 57.327 56.048 -0.234 0.000 1.419 121 H CB 0.687 29.957 29.762 -0.820 0.000 1.458 121 H HN 0.867 nan 8.280 nan 0.000 0.605 122 G N 1.898 110.301 108.800 -0.661 0.000 2.649 122 G HA2 0.490 4.453 3.960 0.005 0.000 0.290 122 G HA3 0.490 4.453 3.960 0.005 0.000 0.290 122 G C -1.434 173.245 174.900 -0.368 0.000 1.426 122 G CA -0.827 44.113 45.100 -0.266 0.000 0.794 122 G HN 0.641 nan 8.290 nan 0.000 0.483 123 E N -0.848 119.307 120.200 -0.075 0.000 2.445 123 E HA 0.399 4.752 4.350 0.005 0.000 0.273 123 E C -1.147 175.447 176.600 -0.011 0.000 0.961 123 E CA -0.978 55.407 56.400 -0.026 0.000 0.807 123 E CB 2.253 31.981 29.700 0.046 0.000 1.362 123 E HN 0.445 nan 8.360 nan 0.000 0.453 124 E N 0.095 120.293 120.200 -0.005 0.000 2.493 124 E HA 0.163 4.516 4.350 0.005 0.000 0.255 124 E C 0.600 177.192 176.600 -0.013 0.000 0.999 124 E CA 1.527 57.923 56.400 -0.008 0.000 0.934 124 E CB -0.055 29.642 29.700 -0.005 0.000 0.940 124 E HN 0.703 nan 8.360 nan 0.000 0.473 125 G N 3.924 112.714 108.800 -0.018 0.000 2.159 125 G HA2 -0.261 3.702 3.960 0.005 0.000 0.256 125 G HA3 -0.261 3.702 3.960 0.005 0.000 0.256 125 G C 0.188 175.067 174.900 -0.034 0.000 0.977 125 G CA 0.282 45.364 45.100 -0.029 0.000 0.652 125 G HN 0.508 nan 8.290 nan 0.000 0.531 126 I N -0.139 120.417 120.570 -0.023 0.000 2.647 126 I HA 0.674 4.847 4.170 0.005 0.000 0.295 126 I C -0.614 175.508 176.117 0.008 0.000 1.078 126 I CA -1.234 60.046 61.300 -0.033 0.000 1.048 126 I CB 1.977 39.948 38.000 -0.048 0.000 1.239 126 I HN 0.055 nan 8.210 nan 0.000 0.421 127 I N 4.905 125.478 120.570 0.004 0.000 2.603 127 I HA 0.484 4.657 4.170 0.005 0.000 0.300 127 I C -1.386 174.791 176.117 0.099 0.000 1.017 127 I CA -0.298 61.057 61.300 0.092 0.000 1.098 127 I CB 1.738 39.794 38.000 0.093 0.000 1.279 127 I HN 0.250 nan 8.210 nan 0.000 0.437 128 F N 4.603 124.590 119.950 0.063 0.000 2.415 128 F HA 0.610 5.141 4.527 0.006 0.000 0.348 128 F C 1.082 177.035 175.800 0.255 0.000 1.119 128 F CA -0.268 57.826 58.000 0.155 0.000 1.069 128 F CB 1.494 40.603 39.000 0.183 0.000 1.124 128 F HN 0.564 nan 8.300 nan 0.000 0.472 129 G N 0.712 109.666 108.800 0.257 0.000 2.651 129 G HA2 0.233 4.196 3.960 0.005 0.000 0.260 129 G HA3 0.233 4.196 3.960 0.005 0.000 0.260 129 G C 0.970 176.095 174.900 0.374 0.000 1.216 129 G CA -0.010 45.229 45.100 0.232 0.000 0.913 129 G HN 0.731 nan 8.290 nan 0.000 0.535 130 T N -1.590 113.065 114.554 0.168 0.000 2.929 130 T HA -0.179 4.174 4.350 0.005 0.000 0.271 130 T C 1.433 176.323 174.700 0.315 0.000 1.085 130 T CA 1.525 63.687 62.100 0.104 0.000 1.125 130 T CB -0.164 68.649 68.868 -0.091 0.000 0.874 130 T HN 0.588 nan 8.240 nan 0.000 0.494 131 N N 1.257 120.095 118.700 0.230 0.000 2.204 131 N HA 0.410 5.153 4.740 0.005 0.000 0.219 131 N C 0.596 176.191 175.510 0.141 0.000 1.151 131 N CA 0.168 53.320 53.050 0.170 0.000 0.867 131 N CB 0.688 39.203 38.487 0.047 0.000 1.043 131 N HN 0.689 nan 8.380 nan 0.000 0.516 132 G N 0.288 109.203 108.800 0.193 0.000 2.361 132 G HA2 0.156 4.119 3.960 0.005 0.000 0.305 132 G HA3 0.156 4.119 3.960 0.005 0.000 0.305 132 G C -3.601 171.060 174.900 -0.398 0.000 1.367 132 G CA -0.945 44.143 45.100 -0.019 0.000 0.951 132 G HN 0.026 nan 8.290 nan 0.000 0.615 133 P HA 0.548 nan 4.420 nan 0.000 0.282 133 P C -0.593 176.479 177.300 -0.380 0.000 1.249 133 P CA -0.428 62.103 63.100 -0.949 0.000 0.806 133 P CB 2.135 33.251 31.700 -0.973 0.000 0.984 134 V N 1.973 121.731 119.914 -0.259 0.000 2.876 134 V HA 0.353 4.476 4.120 0.005 0.000 0.312 134 V C -0.972 175.061 176.094 -0.103 0.000 1.085 134 V CA -0.875 61.348 62.300 -0.129 0.000 0.945 134 V CB 1.997 33.787 31.823 -0.055 0.000 1.017 134 V HN 0.349 nan 8.190 nan 0.000 0.428 135 D N 4.140 124.489 120.400 -0.085 0.000 2.425 135 D HA 0.184 4.827 4.640 0.005 0.000 0.247 135 D C 1.228 177.490 176.300 -0.064 0.000 1.147 135 D CA 0.305 54.260 54.000 -0.076 0.000 0.879 135 D CB 1.609 42.362 40.800 -0.078 0.000 1.179 135 D HN 0.530 nan 8.370 nan 0.000 0.456 136 L N 2.330 123.516 121.223 -0.061 0.000 2.079 136 L HA -0.248 4.096 4.340 0.005 0.000 0.210 136 L C 2.208 179.010 176.870 -0.114 0.000 1.081 136 L CA 1.217 56.015 54.840 -0.069 0.000 0.752 136 L CB -0.203 41.813 42.059 -0.073 0.000 0.896 136 L HN 0.306 nan 8.230 nan 0.000 0.433 137 K N 0.615 120.944 120.400 -0.117 0.000 2.152 137 K HA -0.242 4.082 4.320 0.005 0.000 0.206 137 K C 2.023 178.517 176.600 -0.176 0.000 1.048 137 K CA 1.436 57.638 56.287 -0.142 0.000 0.933 137 K CB -0.101 32.328 32.500 -0.118 0.000 0.721 137 K HN 0.101 nan 8.250 nan 0.000 0.447 138 K N 0.149 120.455 120.400 -0.157 0.000 2.057 138 K HA -0.109 4.214 4.320 0.005 0.000 0.207 138 K C 1.887 178.315 176.600 -0.286 0.000 1.049 138 K CA 1.673 57.826 56.287 -0.224 0.000 0.931 138 K CB -0.136 32.288 32.500 -0.127 0.000 0.714 138 K HN 0.125 nan 8.250 nan 0.000 0.440 139 I N 0.906 121.441 120.570 -0.059 0.000 2.202 139 I HA -0.250 3.924 4.170 0.005 0.000 0.242 139 I C 2.408 178.639 176.117 0.191 0.000 1.091 139 I CA 1.746 63.148 61.300 0.171 0.000 1.368 139 I CB -0.476 37.627 38.000 0.171 0.000 1.058 139 I HN 0.422 nan 8.210 nan 0.000 0.410 140 T N -2.115 112.385 114.554 -0.090 0.000 2.951 140 T HA -0.042 4.311 4.350 0.005 0.000 0.268 140 T C 1.656 176.350 174.700 -0.010 0.000 1.073 140 T CA 0.841 62.828 62.100 -0.189 0.000 1.134 140 T CB -0.409 68.133 68.868 -0.544 0.000 0.884 140 T HN 0.151 nan 8.240 nan 0.000 0.479 141 N N 1.051 119.654 118.700 -0.163 0.000 2.289 141 N HA 0.035 4.778 4.740 0.005 0.000 0.184 141 N C 1.113 176.504 175.510 -0.199 0.000 1.016 141 N CA 0.598 53.526 53.050 -0.203 0.000 0.872 141 N CB -0.678 37.629 38.487 -0.299 0.000 0.973 141 N HN 0.410 nan 8.380 nan 0.000 0.433 142 F N -0.551 119.336 119.950 -0.104 0.000 2.307 142 F HA -0.062 4.468 4.527 0.005 0.000 0.301 142 F C 1.249 176.704 175.800 -0.575 0.000 1.076 142 F CA 0.701 58.483 58.000 -0.363 0.000 1.383 142 F CB -0.486 38.192 39.000 -0.538 0.000 1.055 142 F HN 0.009 nan 8.300 nan 0.000 0.526 143 F N -0.916 119.087 119.950 0.088 0.000 2.678 143 F HA 0.233 4.764 4.527 0.006 0.000 0.305 143 F C 1.070 176.872 175.800 0.002 0.000 1.090 143 F CA -0.601 57.408 58.000 0.015 0.000 1.272 143 F CB -0.335 38.710 39.000 0.076 0.000 1.060 143 F HN -0.401 nan 8.300 nan 0.000 0.576 144 R N 0.283 120.839 120.500 0.093 0.000 2.697 144 R HA 0.051 4.394 4.340 0.005 0.000 0.265 144 R C 1.818 178.141 176.300 0.038 0.000 1.009 144 R CA 0.551 56.682 56.100 0.052 0.000 1.099 144 R CB 0.052 30.353 30.300 0.002 0.000 0.965 144 R HN 0.324 nan 8.270 nan 0.000 0.428 145 G N 1.730 110.556 108.800 0.042 0.000 2.517 145 G HA2 -0.326 3.637 3.960 0.005 0.000 0.222 145 G HA3 -0.326 3.637 3.960 0.005 0.000 0.222 145 G C 0.716 175.627 174.900 0.019 0.000 1.109 145 G CA 1.337 46.459 45.100 0.036 0.000 0.746 145 G HN 0.822 nan 8.290 nan 0.000 0.576 146 D N -0.761 119.644 120.400 0.008 0.000 2.367 146 D HA 0.049 4.693 4.640 0.005 0.000 0.207 146 D C 2.147 178.441 176.300 -0.009 0.000 1.034 146 D CA 0.067 54.068 54.000 0.001 0.000 0.861 146 D CB -0.215 40.584 40.800 -0.002 0.000 0.943 146 D HN 0.340 nan 8.370 nan 0.000 0.515 147 R N -0.824 119.666 120.500 -0.017 0.000 2.307 147 R HA 0.244 4.587 4.340 0.005 0.000 0.200 147 R C -0.031 176.236 176.300 -0.055 0.000 0.893 147 R CA 0.020 56.101 56.100 -0.032 0.000 1.042 147 R CB 0.768 31.046 30.300 -0.037 0.000 1.059 147 R HN 0.087 nan 8.270 nan 0.000 0.530 148 C N 2.238 121.504 119.300 -0.055 0.000 2.647 148 C HA 0.382 4.845 4.460 0.005 0.000 0.273 148 C C 1.272 176.246 174.990 -0.027 0.000 1.088 148 C CA -0.766 58.209 59.018 -0.072 0.000 1.529 148 C CB 0.093 27.751 27.740 -0.136 0.000 1.810 148 C HN 0.324 nan 8.230 nan 0.000 0.422 149 R N 1.728 122.222 120.500 -0.009 0.000 2.148 149 R HA -0.037 4.306 4.340 0.005 0.000 0.223 149 R C 2.160 178.469 176.300 0.015 0.000 1.088 149 R CA 1.437 57.541 56.100 0.007 0.000 0.985 149 R CB -0.479 29.828 30.300 0.010 0.000 0.880 149 R HN 0.829 nan 8.270 nan 0.000 0.451 150 S N -0.092 115.622 115.700 0.023 0.000 2.607 150 S HA 0.069 4.542 4.470 0.005 0.000 0.224 150 S C 1.673 176.275 174.600 0.003 0.000 0.969 150 S CA 0.369 58.592 58.200 0.037 0.000 0.927 150 S CB -0.103 63.150 63.200 0.088 0.000 0.772 150 S HN 0.210 nan 8.310 nan 0.000 0.533 151 L N 1.079 122.279 121.223 -0.037 0.000 2.766 151 L HA 0.221 4.564 4.340 0.005 0.000 0.242 151 L C 0.134 176.998 176.870 -0.010 0.000 1.136 151 L CA -0.189 54.611 54.840 -0.066 0.000 0.933 151 L CB -0.015 41.964 42.059 -0.134 0.000 1.241 151 L HN 0.150 nan 8.230 nan 0.000 0.522 152 T N 0.911 115.473 114.554 0.014 0.000 2.866 152 T HA 0.199 4.552 4.350 0.005 0.000 0.293 152 T C 1.242 175.980 174.700 0.065 0.000 1.005 152 T CA 1.162 63.287 62.100 0.041 0.000 1.162 152 T CB 0.637 69.530 68.868 0.042 0.000 0.968 152 T HN 0.596 nan 8.240 nan 0.000 0.530 153 G N 3.000 111.856 108.800 0.094 0.000 2.179 153 G HA2 -0.235 3.728 3.960 0.005 0.000 0.260 153 G HA3 -0.235 3.728 3.960 0.005 0.000 0.260 153 G C 0.013 175.023 174.900 0.184 0.000 0.977 153 G CA 0.074 45.267 45.100 0.154 0.000 0.641 153 G HN 0.671 nan 8.290 nan 0.000 0.533 154 K N 1.140 121.572 120.400 0.053 0.000 2.203 154 K HA 0.544 4.867 4.320 0.005 0.000 0.251 154 K C -2.615 173.841 176.600 -0.239 0.000 0.944 154 K CA -2.121 54.117 56.287 -0.083 0.000 0.829 154 K CB 2.409 34.859 32.500 -0.084 0.000 1.125 154 K HN -0.011 nan 8.250 nan 0.000 0.430 155 P HA 0.097 nan 4.420 nan 0.000 0.276 155 P C -1.310 175.891 177.300 -0.164 0.000 1.235 155 P CA -0.216 62.600 63.100 -0.473 0.000 0.772 155 P CB 0.534 31.834 31.700 -0.666 0.000 0.871 156 K N 3.405 123.775 120.400 -0.051 0.000 2.425 156 K HA 0.462 4.785 4.320 0.005 0.000 0.259 156 K C -0.484 176.101 176.600 -0.025 0.000 0.978 156 K CA -0.465 55.835 56.287 0.022 0.000 0.883 156 K CB 1.186 33.799 32.500 0.188 0.000 1.110 156 K HN 0.406 nan 8.250 nan 0.000 0.436 157 L N 4.396 125.447 121.223 -0.286 0.000 2.287 157 L HA 0.498 4.841 4.340 0.005 0.000 0.287 157 L C -0.854 175.680 176.870 -0.561 0.000 1.022 157 L CA -0.742 53.934 54.840 -0.273 0.000 0.814 157 L CB 0.478 42.381 42.059 -0.259 0.000 1.217 157 L HN 0.459 nan 8.230 nan 0.000 0.420 158 F N 4.062 123.938 119.950 -0.123 0.000 2.403 158 F HA 0.496 5.026 4.527 0.005 0.000 0.355 158 F C 0.197 175.942 175.800 -0.092 0.000 1.119 158 F CA -0.383 57.546 58.000 -0.119 0.000 1.007 158 F CB 1.460 40.423 39.000 -0.062 0.000 1.194 158 F HN 0.248 nan 8.300 nan 0.000 0.443 159 I N 5.366 125.921 120.570 -0.025 0.000 2.339 159 I HA 0.411 4.584 4.170 0.005 0.000 0.290 159 I C -0.595 175.533 176.117 0.018 0.000 0.994 159 I CA -0.399 60.892 61.300 -0.015 0.000 1.191 159 I CB 1.255 39.211 38.000 -0.074 0.000 1.343 159 I HN 0.423 nan 8.210 nan 0.000 0.458 160 I N 6.122 126.717 120.570 0.042 0.000 2.448 160 I HA 0.215 4.389 4.170 0.005 0.000 0.281 160 I C -0.468 175.674 176.117 0.042 0.000 1.027 160 I CA -0.639 60.692 61.300 0.051 0.000 1.111 160 I CB 1.633 39.670 38.000 0.062 0.000 1.236 160 I HN 0.479 nan 8.210 nan 0.000 0.452 161 Q N 6.539 126.366 119.800 0.045 0.000 2.430 161 Q HA 0.799 5.142 4.340 0.005 0.000 0.245 161 Q C -1.192 174.843 176.000 0.058 0.000 1.021 161 Q CA -0.316 55.514 55.803 0.045 0.000 0.867 161 Q CB 1.262 30.025 28.738 0.043 0.000 1.210 161 Q HN 0.764 nan 8.270 nan 0.000 0.487 162 A N 2.379 125.227 122.820 0.047 0.000 2.590 162 A HA 0.503 4.826 4.320 0.005 0.000 0.294 162 A C -0.790 176.806 177.584 0.022 0.000 1.046 162 A CA -0.786 51.278 52.037 0.045 0.000 0.684 162 A CB 0.440 19.468 19.000 0.047 0.000 1.279 162 A HN 0.682 nan 8.150 nan 0.000 0.415 163 C N 0.441 119.748 119.300 0.013 0.000 2.727 163 C HA 0.397 4.860 4.460 0.005 0.000 0.401 163 C C 1.559 176.536 174.990 -0.021 0.000 1.294 163 C CA 0.085 59.105 59.018 0.004 0.000 2.134 163 C CB -0.198 27.561 27.740 0.033 0.000 2.724 163 C HN 0.814 nan 8.230 nan 0.000 0.677 164 R N 0.995 121.491 120.500 -0.006 0.000 2.629 164 R HA 0.428 4.771 4.340 0.005 0.000 0.386 164 R C 0.495 176.794 176.300 -0.003 0.000 1.071 164 R CA 0.398 56.494 56.100 -0.007 0.000 1.104 164 R CB 0.503 30.803 30.300 -0.000 0.000 1.370 164 R HN 1.041 nan 8.270 nan 0.000 0.574 165 G N 0.009 108.810 108.800 0.000 0.000 2.320 165 G HA2 -0.149 3.814 3.960 0.005 0.000 0.274 165 G HA3 -0.149 3.814 3.960 0.005 0.000 0.274 165 G C -0.064 174.845 174.900 0.014 0.000 1.324 165 G CA -0.119 44.986 45.100 0.009 0.000 0.957 165 G HN 0.007 nan 8.290 nan 0.000 0.481 166 T N -1.793 112.768 114.554 0.012 0.000 3.231 166 T HA 0.484 4.837 4.350 0.005 0.000 0.292 166 T C 0.180 174.883 174.700 0.005 0.000 1.001 166 T CA 0.312 62.418 62.100 0.010 0.000 0.920 166 T CB 0.306 69.180 68.868 0.009 0.000 1.140 166 T HN 0.530 nan 8.240 nan 0.000 0.525 167 E N 1.311 121.514 120.200 0.005 0.000 2.366 167 E HA 0.498 4.852 4.350 0.005 0.000 0.266 167 E C -0.734 175.868 176.600 0.003 0.000 1.051 167 E CA -0.458 55.944 56.400 0.003 0.000 0.884 167 E CB 1.255 30.957 29.700 0.003 0.000 1.006 167 E HN 0.378 nan 8.360 nan 0.000 0.417 168 L N 2.167 123.391 121.223 0.001 0.000 2.329 168 L HA 0.273 4.616 4.340 0.005 0.000 0.279 168 L C -0.236 176.635 176.870 0.001 0.000 1.014 168 L CA -0.750 54.091 54.840 0.001 0.000 0.814 168 L CB 1.481 43.539 42.059 -0.001 0.000 1.257 168 L HN 0.454 nan 8.230 nan 0.000 0.424 169 D N 1.787 122.188 120.400 0.002 0.000 2.396 169 D HA 0.163 4.806 4.640 0.005 0.000 0.225 169 D C 0.413 176.714 176.300 0.001 0.000 1.121 169 D CA -0.422 53.579 54.000 0.002 0.000 0.853 169 D CB 1.505 42.307 40.800 0.003 0.000 1.043 169 D HN 0.555 nan 8.370 nan 0.000 0.500 170 C N 3.035 122.336 119.300 0.001 0.000 2.562 170 C HA 0.426 4.889 4.460 0.005 0.000 0.266 170 C C 1.400 176.390 174.990 0.001 0.000 1.382 170 C CA 0.250 59.269 59.018 0.001 0.000 1.742 170 C CB -1.402 26.338 27.740 0.000 0.000 1.812 170 C HN 0.860 nan 8.230 nan 0.000 0.559 171 G N 0.737 109.538 108.800 0.001 0.000 2.828 171 G HA2 -0.011 3.952 3.960 0.005 0.000 0.463 171 G HA3 -0.011 3.952 3.960 0.005 0.000 0.463 171 G C -1.154 173.747 174.900 0.002 0.000 1.394 171 G CA -0.078 45.023 45.100 0.002 0.000 0.862 171 G HN 0.484 nan 8.290 nan 0.000 0.540 172 I N 0.331 120.902 120.570 0.002 0.000 2.607 172 I HA 0.561 4.734 4.170 0.005 0.000 0.290 172 I C 0.283 176.401 176.117 0.001 0.000 1.129 172 I CA -1.214 60.087 61.300 0.001 0.000 1.042 172 I CB 1.720 39.721 38.000 0.002 0.000 1.242 172 I HN 0.910 nan 8.210 nan 0.000 0.421 173 E N 4.268 124.469 120.200 0.001 0.000 2.467 173 E HA 0.388 4.741 4.350 0.005 0.000 0.264 173 E C -0.327 176.274 176.600 0.001 0.000 1.020 173 E CA -0.133 56.267 56.400 0.001 0.000 0.945 173 E CB 0.050 29.750 29.700 0.001 0.000 0.942 173 E HN 0.664 nan 8.360 nan 0.000 0.449 174 T N 0.000 114.555 114.554 0.001 0.000 3.816 174 T HA 0.000 4.353 4.350 0.005 0.000 0.228 174 T CA 0.000 62.101 62.100 0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.002 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658