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 2zki_1_H DATA FIRST_RESID 3 DATA SEQUENCE CKPNILVLFY GYGSIVELAK EIGKGAEEAG AEVKIRRVRE TLPPEFQSRI DATA SEQUENCE PFDKVKDIPE VTLDDMRWAD GFAIGSPTRY GNMAGGLKTF LDTTAILWKD DATA SEQUENCE NVLYGKPVTF FTEASTVHGG HETTILTMST YAYHFGMIIV PIGYGIPELF DATA SEQUENCE QTTTGGGPYG ATHLGSKEEL DEMERKIARF QGKRITEVAK AIKCC 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.964 174.990 -0.044 0.000 1.270 3 C CA 0.000 58.998 59.018 -0.034 0.000 1.963 3 C CB 0.000 27.718 27.740 -0.037 0.000 2.134 4 K N 5.569 125.936 120.400 -0.055 0.000 2.507 4 K HA 0.682 5.002 4.320 -0.000 0.000 0.252 4 K C -2.514 174.020 176.600 -0.109 0.000 0.943 4 K CA -1.073 55.175 56.287 -0.066 0.000 0.808 4 K CB 2.106 34.579 32.500 -0.044 0.000 1.142 4 K HN 0.616 nan 8.250 nan 0.000 0.426 5 P HA 0.202 nan 4.420 nan 0.000 0.278 5 P C -1.223 175.917 177.300 -0.267 0.000 1.238 5 P CA -0.594 62.390 63.100 -0.195 0.000 0.794 5 P CB 0.721 32.324 31.700 -0.162 0.000 0.955 6 N N 2.098 120.524 118.700 -0.457 0.000 2.426 6 N HA 0.335 5.075 4.740 -0.000 0.000 0.275 6 N C -0.367 174.799 175.510 -0.575 0.000 1.019 6 N CA -0.280 52.318 53.050 -0.753 0.000 0.941 6 N CB 0.581 38.058 38.487 -1.682 0.000 1.123 6 N HN 0.277 nan 8.380 nan 0.000 0.486 7 I N 2.368 122.777 120.570 -0.269 0.000 2.406 7 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 7 I C -0.297 175.888 176.117 0.113 0.000 0.999 7 I CA -0.815 60.411 61.300 -0.123 0.000 1.124 7 I CB 1.481 39.438 38.000 -0.072 0.000 1.289 7 I HN 0.280 nan 8.210 nan 0.000 0.441 8 L N 7.909 129.154 121.223 0.036 0.000 2.276 8 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 8 L C -0.500 176.471 176.870 0.167 0.000 1.024 8 L CA -0.324 54.620 54.840 0.173 0.000 0.826 8 L CB 1.356 43.525 42.059 0.183 0.000 1.211 8 L HN 0.308 nan 8.230 nan 0.000 0.422 9 V N 6.545 126.565 119.914 0.177 0.000 2.299 9 V HA 0.238 4.358 4.120 -0.000 0.000 0.255 9 V C -0.017 176.262 176.094 0.308 0.000 1.100 9 V CA -0.435 62.007 62.300 0.236 0.000 0.938 9 V CB 0.639 32.559 31.823 0.161 0.000 1.139 9 V HN 0.591 nan 8.190 nan 0.000 0.490 10 L N 7.451 128.854 121.223 0.301 0.000 2.289 10 L HA 0.802 5.142 4.340 -0.000 0.000 0.285 10 L C -0.623 176.389 176.870 0.238 0.000 1.049 10 L CA -0.008 54.942 54.840 0.184 0.000 0.804 10 L CB 0.900 43.035 42.059 0.127 0.000 1.195 10 L HN 0.549 nan 8.230 nan 0.000 0.428 11 F N 3.867 123.812 119.950 -0.007 0.000 2.631 11 F HA 0.532 5.059 4.527 -0.000 0.000 0.308 11 F C -1.803 173.956 175.800 -0.069 0.000 1.097 11 F CA -1.249 56.721 58.000 -0.049 0.000 0.952 11 F CB 0.864 39.885 39.000 0.036 0.000 1.307 11 F HN 0.536 nan 8.300 nan 0.000 0.450 12 Y N 1.691 121.931 120.300 -0.101 0.000 2.387 12 Y HA 0.804 5.354 4.550 -0.000 0.000 0.330 12 Y C 0.094 176.003 175.900 0.016 0.000 1.133 12 Y CA 0.202 58.182 58.100 -0.199 0.000 1.152 12 Y CB 1.663 40.038 38.460 -0.142 0.000 1.215 12 Y HN 1.334 nan 8.280 nan 0.000 0.466 13 G N 2.846 111.026 108.800 -1.034 0.000 2.355 13 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.619 13 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.619 13 G C -1.514 172.897 174.900 -0.817 0.000 1.337 13 G CA -0.311 44.343 45.100 -0.742 0.000 0.993 13 G HN 0.626 nan 8.290 nan 0.000 0.599 14 Y N -0.350 119.876 120.300 -0.123 0.000 2.590 14 Y HA 0.460 5.010 4.550 -0.000 0.000 0.263 14 Y C 1.823 177.672 175.900 -0.084 0.000 1.069 14 Y CA 0.532 58.567 58.100 -0.108 0.000 1.242 14 Y CB 0.728 39.059 38.460 -0.214 0.000 1.357 14 Y HN 0.915 nan 8.280 nan 0.000 0.556 15 G N 0.217 109.038 108.800 0.035 0.000 3.434 15 G HA2 0.114 4.074 3.960 -0.000 0.000 0.192 15 G HA3 0.114 4.074 3.960 -0.000 0.000 0.192 15 G C 1.286 176.135 174.900 -0.085 0.000 1.704 15 G CA 0.335 45.427 45.100 -0.014 0.000 0.936 15 G HN 0.130 nan 8.290 nan 0.000 0.623 16 S N -0.333 115.294 115.700 -0.121 0.000 2.474 16 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 16 S C 2.221 176.723 174.600 -0.163 0.000 0.997 16 S CA 1.033 59.097 58.200 -0.227 0.000 0.949 16 S CB -0.121 62.800 63.200 -0.464 0.000 0.766 16 S HN 0.292 nan 8.310 nan 0.000 0.517 17 I N 1.775 122.280 120.570 -0.107 0.000 2.493 17 I HA -0.055 4.115 4.170 -0.000 0.000 0.254 17 I C 2.058 177.959 176.117 -0.359 0.000 1.160 17 I CA 0.666 61.908 61.300 -0.096 0.000 1.445 17 I CB -0.155 37.840 38.000 -0.010 0.000 1.086 17 I HN 0.153 nan 8.210 nan 0.000 0.433 18 V N 0.179 119.835 119.914 -0.431 0.000 2.358 18 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 18 V C 2.241 178.103 176.094 -0.387 0.000 1.047 18 V CA 2.015 63.961 62.300 -0.589 0.000 1.035 18 V CB -0.813 30.852 31.823 -0.263 0.000 0.658 18 V HN 0.420 nan 8.190 nan 0.000 0.452 19 E N -0.208 119.841 120.200 -0.251 0.000 2.299 19 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 19 E C 2.135 178.623 176.600 -0.186 0.000 0.998 19 E CA 0.415 56.703 56.400 -0.187 0.000 0.851 19 E CB -0.047 29.563 29.700 -0.150 0.000 0.795 19 E HN 0.490 nan 8.360 nan 0.000 0.492 20 L N 0.320 121.425 121.223 -0.196 0.000 2.044 20 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 20 L C 2.483 179.137 176.870 -0.360 0.000 1.075 20 L CA 0.995 55.712 54.840 -0.205 0.000 0.747 20 L CB -0.393 41.620 42.059 -0.078 0.000 0.903 20 L HN 0.173 nan 8.230 nan 0.000 0.435 21 A N 0.222 122.821 122.820 -0.368 0.000 1.883 21 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 21 A C 2.306 179.740 177.584 -0.250 0.000 1.186 21 A CA 1.929 53.751 52.037 -0.359 0.000 0.624 21 A CB -0.425 18.315 19.000 -0.434 0.000 0.822 21 A HN 0.316 nan 8.150 nan 0.000 0.444 22 K N -0.688 119.584 120.400 -0.214 0.000 2.097 22 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 22 K C 1.972 178.499 176.600 -0.121 0.000 1.049 22 K CA 1.318 57.525 56.287 -0.132 0.000 0.933 22 K CB -0.102 32.331 32.500 -0.112 0.000 0.717 22 K HN 0.431 nan 8.250 nan 0.000 0.442 23 E N 0.797 120.909 120.200 -0.146 0.000 2.107 23 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 23 E C 2.066 178.584 176.600 -0.136 0.000 0.982 23 E CA 0.844 57.172 56.400 -0.119 0.000 0.809 23 E CB -0.085 29.551 29.700 -0.108 0.000 0.756 23 E HN 0.331 nan 8.360 nan 0.000 0.459 24 I N 0.765 121.206 120.570 -0.215 0.000 2.226 24 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 24 I C 2.497 178.527 176.117 -0.145 0.000 1.100 24 I CA 1.356 62.519 61.300 -0.229 0.000 1.374 24 I CB -0.490 37.262 38.000 -0.413 0.000 1.057 24 I HN 0.109 nan 8.210 nan 0.000 0.413 25 G N 0.473 109.202 108.800 -0.119 0.000 2.418 25 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 25 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 25 G C 1.710 176.580 174.900 -0.049 0.000 1.158 25 G CA 0.780 45.843 45.100 -0.060 0.000 0.771 25 G HN 0.285 nan 8.290 nan 0.000 0.545 26 K N 0.095 120.461 120.400 -0.057 0.000 2.057 26 K HA -0.010 4.309 4.320 -0.000 0.000 0.207 26 K C 2.640 179.218 176.600 -0.036 0.000 1.049 26 K CA 1.296 57.558 56.287 -0.040 0.000 0.931 26 K CB -0.498 31.977 32.500 -0.042 0.000 0.714 26 K HN 0.234 nan 8.250 nan 0.000 0.440 27 G N -0.032 108.740 108.800 -0.048 0.000 2.422 27 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 27 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 27 G C 1.483 176.353 174.900 -0.050 0.000 1.140 27 G CA 0.787 45.863 45.100 -0.040 0.000 0.775 27 G HN 0.410 nan 8.290 nan 0.000 0.545 28 A N 0.769 123.553 122.820 -0.061 0.000 1.929 28 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 28 A C 2.107 179.668 177.584 -0.038 0.000 1.176 28 A CA 1.709 53.710 52.037 -0.059 0.000 0.628 28 A CB -0.280 18.684 19.000 -0.060 0.000 0.816 28 A HN 0.414 nan 8.150 nan 0.000 0.444 29 E N -0.145 120.040 120.200 -0.026 0.000 2.077 29 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 29 E C 1.977 178.568 176.600 -0.014 0.000 0.989 29 E CA 1.396 57.788 56.400 -0.013 0.000 0.800 29 E CB -0.147 29.548 29.700 -0.008 0.000 0.746 29 E HN 0.715 nan 8.360 nan 0.000 0.452 30 E N 0.237 120.427 120.200 -0.016 0.000 2.110 30 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 30 E C 1.962 178.555 176.600 -0.012 0.000 0.988 30 E CA 0.840 57.234 56.400 -0.010 0.000 0.804 30 E CB -0.075 29.622 29.700 -0.005 0.000 0.745 30 E HN 0.208 nan 8.360 nan 0.000 0.458 31 A N 0.420 123.227 122.820 -0.022 0.000 2.172 31 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 31 A C 1.489 179.055 177.584 -0.030 0.000 1.154 31 A CA 1.045 53.065 52.037 -0.029 0.000 0.701 31 A CB -0.227 18.744 19.000 -0.049 0.000 0.789 31 A HN 0.330 nan 8.150 nan 0.000 0.465 32 G N -2.167 106.617 108.800 -0.027 0.000 2.580 32 G HA2 0.345 4.305 3.960 -0.000 0.000 0.204 32 G HA3 0.345 4.305 3.960 -0.000 0.000 0.204 32 G C -0.102 174.778 174.900 -0.033 0.000 1.107 32 G CA 0.050 45.136 45.100 -0.025 0.000 0.881 32 G HN 1.524 nan 8.290 nan 0.000 0.497 33 A N -0.593 122.208 122.820 -0.031 0.000 2.384 33 A HA 0.906 5.226 4.320 -0.000 0.000 0.312 33 A C -0.165 177.418 177.584 -0.002 0.000 1.113 33 A CA -0.579 51.435 52.037 -0.039 0.000 0.779 33 A CB 1.512 20.476 19.000 -0.060 0.000 1.307 33 A HN 0.535 nan 8.150 nan 0.000 0.436 34 E N 0.344 120.551 120.200 0.011 0.000 2.152 34 E HA 0.491 4.841 4.350 -0.000 0.000 0.285 34 E C -1.053 175.676 176.600 0.215 0.000 1.043 34 E CA 0.112 56.581 56.400 0.116 0.000 0.839 34 E CB 0.968 30.771 29.700 0.172 0.000 1.069 34 E HN 0.367 nan 8.360 nan 0.000 0.399 35 V N 5.190 125.219 119.914 0.191 0.000 2.483 35 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 35 V C -0.215 175.975 176.094 0.161 0.000 1.035 35 V CA -0.750 61.660 62.300 0.184 0.000 0.896 35 V CB 1.780 33.647 31.823 0.074 0.000 0.986 35 V HN 0.586 nan 8.190 nan 0.000 0.447 36 K N 4.868 125.361 120.400 0.155 0.000 2.502 36 K HA 0.602 4.922 4.320 -0.000 0.000 0.254 36 K C -1.290 175.331 176.600 0.035 0.000 0.947 36 K CA -0.463 55.806 56.287 -0.029 0.000 0.834 36 K CB 2.075 34.372 32.500 -0.338 0.000 1.112 36 K HN 0.540 nan 8.250 nan 0.000 0.427 37 I N 4.170 124.759 120.570 0.033 0.000 2.304 37 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 37 I C 0.190 176.344 176.117 0.061 0.000 1.018 37 I CA -0.589 60.771 61.300 0.101 0.000 1.260 37 I CB 0.533 38.608 38.000 0.125 0.000 1.390 37 I HN 0.287 nan 8.210 nan 0.000 0.475 38 R N 5.865 126.386 120.500 0.036 0.000 2.854 38 R HA 0.684 5.024 4.340 -0.000 0.000 0.271 38 R C -0.617 175.482 176.300 -0.334 0.000 0.994 38 R CA -0.986 55.044 56.100 -0.118 0.000 0.945 38 R CB 2.560 32.777 30.300 -0.139 0.000 1.194 38 R HN 0.710 nan 8.270 nan 0.000 0.476 39 R N -1.218 118.996 120.500 -0.478 0.000 2.888 39 R HA 0.704 5.044 4.340 -0.000 0.000 0.266 39 R C -0.245 175.742 176.300 -0.522 0.000 1.020 39 R CA -0.955 54.682 56.100 -0.771 0.000 0.963 39 R CB 1.115 30.892 30.300 -0.871 0.000 1.197 39 R HN 0.341 nan 8.270 nan 0.000 0.481 40 V N -1.295 118.338 119.914 -0.469 0.000 2.834 40 V HA 0.561 4.681 4.120 -0.000 0.000 0.313 40 V C 0.193 176.218 176.094 -0.115 0.000 1.060 40 V CA -1.382 60.732 62.300 -0.310 0.000 0.989 40 V CB 1.424 33.124 31.823 -0.205 0.000 1.041 40 V HN 0.648 nan 8.190 nan 0.000 0.459 41 R N 1.280 121.759 120.500 -0.035 0.000 2.679 41 R HA 0.184 4.524 4.340 -0.000 0.000 0.268 41 R C -0.041 176.361 176.300 0.170 0.000 1.044 41 R CA -0.027 56.111 56.100 0.065 0.000 1.105 41 R CB 0.428 30.768 30.300 0.067 0.000 0.989 41 R HN 0.955 nan 8.270 nan 0.000 0.447 42 E N 0.657 120.999 120.200 0.237 0.000 2.289 42 E HA 0.023 4.373 4.350 -0.000 0.000 0.278 42 E C 0.457 177.188 176.600 0.217 0.000 1.032 42 E CA 0.126 56.724 56.400 0.330 0.000 0.854 42 E CB 0.878 30.832 29.700 0.424 0.000 1.046 42 E HN 0.611 nan 8.360 nan 0.000 0.409 43 T N 1.553 116.217 114.554 0.184 0.000 2.985 43 T HA 0.236 4.586 4.350 -0.000 0.000 0.254 43 T C 0.834 175.594 174.700 0.099 0.000 1.021 43 T CA -0.358 61.806 62.100 0.107 0.000 0.957 43 T CB -0.095 68.805 68.868 0.053 0.000 1.047 43 T HN 0.311 nan 8.240 nan 0.000 0.511 44 L N 3.609 124.910 121.223 0.131 0.000 2.540 44 L HA 0.240 4.580 4.340 -0.000 0.000 0.276 44 L C -1.913 175.064 176.870 0.179 0.000 1.212 44 L CA -1.763 53.155 54.840 0.129 0.000 0.893 44 L CB -0.032 42.129 42.059 0.171 0.000 1.138 44 L HN 0.094 nan 8.230 nan 0.000 0.491 45 P HA 0.010 nan 4.420 nan 0.000 0.265 45 P C -2.191 175.252 177.300 0.239 0.000 1.187 45 P CA -1.196 62.039 63.100 0.226 0.000 0.766 45 P CB 0.009 31.883 31.700 0.290 0.000 0.820 46 P HA -0.175 nan 4.420 nan 0.000 0.222 46 P C 1.056 178.387 177.300 0.050 0.000 1.142 46 P CA 1.428 64.587 63.100 0.099 0.000 0.788 46 P CB -0.030 31.703 31.700 0.055 0.000 0.767 47 E N -1.712 118.488 120.200 -0.001 0.000 2.204 47 E HA -0.084 4.265 4.350 -0.000 0.000 0.194 47 E C 0.832 177.219 176.600 -0.355 0.000 0.989 47 E CA 0.969 57.233 56.400 -0.227 0.000 0.824 47 E CB -0.629 28.826 29.700 -0.409 0.000 0.756 47 E HN 0.379 nan 8.360 nan 0.000 0.477 48 F N -0.037 119.936 119.950 0.039 0.000 2.647 48 F HA 0.249 4.776 4.527 -0.000 0.000 0.300 48 F C 1.245 177.066 175.800 0.034 0.000 1.106 48 F CA -0.036 57.986 58.000 0.037 0.000 1.313 48 F CB 0.470 39.498 39.000 0.046 0.000 1.007 48 F HN -0.101 nan 8.300 nan 0.000 0.536 49 Q N -0.957 118.935 119.800 0.152 0.000 2.219 49 Q HA 0.089 4.429 4.340 -0.000 0.000 0.209 49 Q C 1.757 177.790 176.000 0.054 0.000 0.854 49 Q CA 0.038 55.910 55.803 0.115 0.000 0.960 49 Q CB 0.476 29.340 28.738 0.210 0.000 1.116 49 Q HN 0.216 nan 8.270 nan 0.000 0.500 50 S N 0.982 116.696 115.700 0.024 0.000 2.402 50 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 50 S C 1.386 175.971 174.600 -0.025 0.000 1.021 50 S CA 0.866 59.067 58.200 0.002 0.000 0.974 50 S CB 0.055 63.241 63.200 -0.023 0.000 0.800 50 S HN 0.349 nan 8.310 nan 0.000 0.484 51 R N 0.467 120.938 120.500 -0.049 0.000 2.466 51 R HA 0.348 4.688 4.340 -0.000 0.000 0.279 51 R C -0.456 175.745 176.300 -0.164 0.000 0.976 51 R CA 0.027 56.084 56.100 -0.072 0.000 1.081 51 R CB -0.069 30.210 30.300 -0.035 0.000 1.215 51 R HN 0.368 nan 8.270 nan 0.000 0.546 52 I N 3.777 124.176 120.570 -0.285 0.000 2.315 52 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 52 I C -2.007 173.724 176.117 -0.643 0.000 1.006 52 I CA -2.282 58.630 61.300 -0.647 0.000 1.265 52 I CB 1.597 38.929 38.000 -1.114 0.000 1.387 52 I HN -0.232 nan 8.210 nan 0.000 0.475 53 P HA 0.241 nan 4.420 nan 0.000 0.274 53 P C 0.080 177.214 177.300 -0.276 0.000 1.504 53 P CA -0.274 62.663 63.100 -0.271 0.000 1.011 53 P CB 0.128 31.755 31.700 -0.122 0.000 1.366 54 F N 0.721 120.615 119.950 -0.093 0.000 2.604 54 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 54 F C 1.478 177.310 175.800 0.054 0.000 1.131 54 F CA 1.058 59.062 58.000 0.007 0.000 1.457 54 F CB -0.398 38.593 39.000 -0.016 0.000 1.095 54 F HN 0.193 nan 8.300 nan 0.000 0.574 55 D N -0.271 120.231 120.400 0.169 0.000 2.347 55 D HA -0.082 4.558 4.640 -0.000 0.000 0.215 55 D C 1.997 178.351 176.300 0.089 0.000 0.976 55 D CA 0.616 54.683 54.000 0.112 0.000 0.884 55 D CB -0.026 40.817 40.800 0.072 0.000 0.915 55 D HN 0.031 nan 8.370 nan 0.000 0.526 56 K N 0.126 120.583 120.400 0.094 0.000 2.296 56 K HA 0.023 4.343 4.320 -0.000 0.000 0.200 56 K C 1.370 178.031 176.600 0.103 0.000 1.048 56 K CA 0.622 56.957 56.287 0.080 0.000 0.966 56 K CB 0.462 33.005 32.500 0.072 0.000 0.754 56 K HN 0.239 nan 8.250 nan 0.000 0.466 57 V N -1.391 118.615 119.914 0.152 0.000 3.159 57 V HA 0.147 4.267 4.120 -0.000 0.000 0.333 57 V C 1.526 177.695 176.094 0.124 0.000 1.424 57 V CA -0.336 62.052 62.300 0.146 0.000 1.125 57 V CB 0.121 32.031 31.823 0.146 0.000 1.075 57 V HN 0.104 nan 8.190 nan 0.000 0.482 58 K N 0.084 120.555 120.400 0.118 0.000 2.280 58 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 58 K C 1.037 177.668 176.600 0.050 0.000 1.047 58 K CA 1.954 58.294 56.287 0.090 0.000 0.942 58 K CB -0.187 32.360 32.500 0.079 0.000 0.739 58 K HN 0.457 nan 8.250 nan 0.000 0.457 59 D N 0.808 121.236 120.400 0.046 0.000 2.366 59 D HA 0.134 4.774 4.640 -0.000 0.000 0.205 59 D C 0.389 176.701 176.300 0.021 0.000 1.022 59 D CA 0.236 54.251 54.000 0.026 0.000 0.868 59 D CB 0.338 41.151 40.800 0.022 0.000 0.953 59 D HN 0.233 nan 8.370 nan 0.000 0.514 60 I N 3.172 123.764 120.570 0.037 0.000 2.337 60 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 60 I C -2.210 173.893 176.117 -0.024 0.000 1.046 60 I CA -1.805 59.512 61.300 0.027 0.000 1.324 60 I CB 1.065 39.124 38.000 0.100 0.000 1.409 60 I HN -0.335 nan 8.210 nan 0.000 0.494 61 P HA 0.114 nan 4.420 nan 0.000 0.272 61 P C -0.620 176.610 177.300 -0.117 0.000 1.230 61 P CA -0.401 62.656 63.100 -0.072 0.000 0.788 61 P CB 0.519 32.172 31.700 -0.078 0.000 0.949 62 E N -0.139 119.993 120.200 -0.114 0.000 2.354 62 E HA 0.205 4.555 4.350 -0.000 0.000 0.269 62 E C -0.269 176.228 176.600 -0.172 0.000 1.036 62 E CA -0.754 55.552 56.400 -0.157 0.000 0.876 62 E CB 0.963 30.597 29.700 -0.111 0.000 1.009 62 E HN 0.139 nan 8.360 nan 0.000 0.416 63 V N 3.170 122.922 119.914 -0.269 0.000 2.715 63 V HA 0.142 4.262 4.120 -0.000 0.000 0.299 63 V C 0.060 176.069 176.094 -0.140 0.000 1.054 63 V CA 0.316 62.455 62.300 -0.267 0.000 1.077 63 V CB 1.162 32.686 31.823 -0.499 0.000 0.972 63 V HN 0.880 nan 8.190 nan 0.000 0.484 64 T N 3.784 118.337 114.554 -0.002 0.000 2.942 64 T HA 0.485 4.835 4.350 -0.000 0.000 0.289 64 T C 0.817 175.660 174.700 0.238 0.000 1.044 64 T CA -0.758 61.411 62.100 0.115 0.000 1.023 64 T CB 1.442 70.346 68.868 0.060 0.000 1.123 64 T HN 0.422 nan 8.240 nan 0.000 0.512 65 L N 0.409 121.783 121.223 0.251 0.000 2.362 65 L HA 0.009 4.349 4.340 -0.000 0.000 0.219 65 L C 2.059 179.057 176.870 0.214 0.000 1.134 65 L CA 0.871 55.858 54.840 0.245 0.000 0.807 65 L CB -0.449 41.716 42.059 0.176 0.000 0.927 65 L HN 0.702 nan 8.230 nan 0.000 0.447 66 D N 0.179 120.680 120.400 0.169 0.000 2.144 66 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 66 D C 1.584 178.012 176.300 0.212 0.000 0.978 66 D CA 1.127 55.223 54.000 0.160 0.000 0.833 66 D CB -0.055 40.803 40.800 0.098 0.000 0.961 66 D HN 0.329 nan 8.370 nan 0.000 0.470 67 D N 0.178 120.688 120.400 0.183 0.000 2.218 67 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 67 D C 2.079 178.615 176.300 0.392 0.000 0.976 67 D CA 0.539 54.672 54.000 0.222 0.000 0.853 67 D CB -0.027 40.829 40.800 0.094 0.000 0.939 67 D HN 0.197 nan 8.370 nan 0.000 0.481 68 M N 0.101 119.940 119.600 0.398 0.000 2.200 68 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 68 M C 2.029 178.596 176.300 0.444 0.000 1.066 68 M CA 0.991 56.600 55.300 0.515 0.000 1.127 68 M CB -0.603 32.242 32.600 0.408 0.000 1.379 68 M HN 0.008 nan 8.290 nan 0.000 0.420 69 R N -1.441 119.255 120.500 0.326 0.000 2.115 69 R HA -0.157 4.183 4.340 -0.000 0.000 0.226 69 R C 2.078 178.514 176.300 0.227 0.000 1.100 69 R CA 1.231 57.483 56.100 0.253 0.000 0.980 69 R CB -0.485 29.937 30.300 0.204 0.000 0.875 69 R HN 0.482 nan 8.270 nan 0.000 0.445 70 W N 2.198 123.536 121.300 0.063 0.000 2.388 70 W HA 0.047 4.707 4.660 -0.000 0.000 0.294 70 W C 0.453 176.940 176.519 -0.053 0.000 1.212 70 W CA 0.768 58.119 57.345 0.010 0.000 1.271 70 W CB 0.037 29.503 29.460 0.009 0.000 1.126 70 W HN -0.056 nan 8.180 nan 0.000 0.535 71 A N 1.417 124.202 122.820 -0.058 0.000 2.425 71 A HA 0.071 4.391 4.320 -0.000 0.000 0.249 71 A C 0.739 178.008 177.584 -0.525 0.000 1.084 71 A CA 0.529 52.264 52.037 -0.504 0.000 0.781 71 A CB 0.172 18.731 19.000 -0.735 0.000 1.019 71 A HN 0.386 nan 8.150 nan 0.000 0.490 72 D N 1.102 121.166 120.400 -0.560 0.000 2.392 72 D HA 0.202 4.842 4.640 -0.000 0.000 0.206 72 D C 0.765 176.875 176.300 -0.318 0.000 1.046 72 D CA 1.293 55.079 54.000 -0.356 0.000 0.865 72 D CB 0.678 41.291 40.800 -0.313 0.000 0.969 72 D HN 0.681 nan 8.370 nan 0.000 0.509 73 G N -0.101 108.423 108.800 -0.459 0.000 2.690 73 G HA2 0.530 4.490 3.960 -0.000 0.000 0.293 73 G HA3 0.530 4.490 3.960 -0.000 0.000 0.293 73 G C -1.632 172.961 174.900 -0.511 0.000 1.399 73 G CA -0.610 44.291 45.100 -0.330 0.000 0.890 73 G HN -0.114 nan 8.290 nan 0.000 0.485 74 F N 0.229 120.144 119.950 -0.058 0.000 2.532 74 F HA 0.696 5.223 4.527 -0.000 0.000 0.321 74 F C 0.421 176.179 175.800 -0.070 0.000 1.089 74 F CA -0.780 57.195 58.000 -0.041 0.000 0.926 74 F CB 3.006 41.971 39.000 -0.058 0.000 1.168 74 F HN 0.630 nan 8.300 nan 0.000 0.459 75 A N 4.729 127.668 122.820 0.198 0.000 2.586 75 A HA 0.690 5.010 4.320 -0.000 0.000 0.320 75 A C -0.800 177.005 177.584 0.368 0.000 1.281 75 A CA -0.382 51.791 52.037 0.228 0.000 0.775 75 A CB -0.288 18.825 19.000 0.188 0.000 1.122 75 A HN 0.703 nan 8.150 nan 0.000 0.470 76 I N 2.014 122.656 120.570 0.120 0.000 2.342 76 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 76 I C 0.826 176.775 176.117 -0.281 0.000 1.010 76 I CA -0.101 61.207 61.300 0.014 0.000 1.308 76 I CB 1.815 39.801 38.000 -0.023 0.000 1.400 76 I HN 0.592 nan 8.210 nan 0.000 0.488 77 G N 3.189 111.625 108.800 -0.606 0.000 2.659 77 G HA2 0.632 4.592 3.960 -0.000 0.000 0.296 77 G HA3 0.632 4.592 3.960 -0.000 0.000 0.296 77 G C -1.564 173.074 174.900 -0.436 0.000 1.369 77 G CA -0.481 43.873 45.100 -1.243 0.000 0.937 77 G HN 0.538 nan 8.290 nan 0.000 0.485 78 S N 1.000 116.521 115.700 -0.299 0.000 2.542 78 S HA 0.692 5.162 4.470 -0.000 0.000 0.276 78 S C -3.143 171.436 174.600 -0.035 0.000 1.148 78 S CA -0.884 57.288 58.200 -0.047 0.000 0.886 78 S CB 2.485 65.662 63.200 -0.039 0.000 1.109 78 S HN 0.473 nan 8.310 nan 0.000 0.458 79 P HA 0.126 nan 4.420 nan 0.000 0.268 79 P C -0.008 177.257 177.300 -0.057 0.000 1.205 79 P CA 0.109 63.213 63.100 0.007 0.000 0.771 79 P CB 0.252 31.986 31.700 0.057 0.000 0.858 80 T N 3.699 118.185 114.554 -0.114 0.000 2.928 80 T HA 0.052 4.402 4.350 -0.000 0.000 0.305 80 T C 0.364 174.923 174.700 -0.234 0.000 1.035 80 T CA -0.138 61.864 62.100 -0.162 0.000 1.145 80 T CB -0.417 68.343 68.868 -0.179 0.000 0.963 80 T HN 0.216 nan 8.240 nan 0.000 0.545 81 R N 4.726 125.069 120.500 -0.261 0.000 2.477 81 R HA 0.149 4.488 4.340 -0.000 0.000 0.285 81 R C -0.654 175.435 176.300 -0.352 0.000 1.415 81 R CA -0.457 55.374 56.100 -0.448 0.000 1.446 81 R CB -0.303 29.825 30.300 -0.286 0.000 1.110 81 R HN 0.973 nan 8.270 nan 0.000 0.590 82 Y N 0.011 120.278 120.300 -0.054 0.000 3.234 82 Y HA -0.316 4.234 4.550 -0.000 0.000 0.207 82 Y C 1.304 177.170 175.900 -0.057 0.000 1.316 82 Y CA 0.665 58.735 58.100 -0.050 0.000 1.309 82 Y CB -1.962 36.470 38.460 -0.046 0.000 1.408 82 Y HN 0.864 nan 8.280 nan 0.000 0.544 83 G N -1.048 107.748 108.800 -0.006 0.000 2.199 83 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.254 83 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.254 83 G C 0.058 174.926 174.900 -0.053 0.000 0.982 83 G CA 0.191 45.273 45.100 -0.030 0.000 0.632 83 G HN 0.593 nan 8.290 nan 0.000 0.529 84 N N 0.016 118.683 118.700 -0.054 0.000 2.402 84 N HA 0.640 5.380 4.740 -0.000 0.000 0.294 84 N C 0.827 176.273 175.510 -0.107 0.000 1.203 84 N CA -0.432 52.574 53.050 -0.074 0.000 0.838 84 N CB 1.093 39.551 38.487 -0.049 0.000 1.306 84 N HN 0.465 nan 8.380 nan 0.000 0.510 85 M N 0.434 119.964 119.600 -0.117 0.000 2.219 85 M HA 0.347 4.827 4.480 -0.000 0.000 0.307 85 M C 0.044 176.241 176.300 -0.172 0.000 1.116 85 M CA -0.025 55.193 55.300 -0.138 0.000 1.181 85 M CB 0.324 32.844 32.600 -0.133 0.000 1.410 85 M HN 0.375 nan 8.290 nan 0.000 0.454 86 A N 1.909 124.584 122.820 -0.242 0.000 2.407 86 A HA 0.458 4.778 4.320 -0.000 0.000 0.248 86 A C 1.279 178.625 177.584 -0.396 0.000 1.082 86 A CA -0.009 51.798 52.037 -0.382 0.000 0.785 86 A CB -0.137 18.453 19.000 -0.684 0.000 1.020 86 A HN 1.107 nan 8.150 nan 0.000 0.489 87 G N 1.620 110.226 108.800 -0.322 0.000 2.507 87 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.221 87 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.221 87 G C 1.341 176.105 174.900 -0.227 0.000 1.119 87 G CA 1.464 46.432 45.100 -0.220 0.000 0.751 87 G HN 1.154 nan 8.290 nan 0.000 0.574 88 G N 0.672 109.225 108.800 -0.411 0.000 2.404 88 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 88 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 88 G C 1.714 176.553 174.900 -0.101 0.000 1.174 88 G CA 0.989 45.947 45.100 -0.236 0.000 0.780 88 G HN 0.436 nan 8.290 nan 0.000 0.537 89 L N 0.360 121.467 121.223 -0.193 0.000 2.109 89 L HA 0.223 4.563 4.340 -0.000 0.000 0.207 89 L C 2.580 179.436 176.870 -0.024 0.000 1.086 89 L CA 1.987 56.803 54.840 -0.041 0.000 0.760 89 L CB -0.338 41.682 42.059 -0.064 0.000 0.910 89 L HN 0.149 nan 8.230 nan 0.000 0.437 90 K N -0.853 119.490 120.400 -0.094 0.000 2.097 90 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 90 K C 1.871 178.446 176.600 -0.041 0.000 1.049 90 K CA 2.109 58.348 56.287 -0.080 0.000 0.933 90 K CB -0.552 31.891 32.500 -0.094 0.000 0.717 90 K HN 0.403 nan 8.250 nan 0.000 0.442 91 T N 0.333 114.877 114.554 -0.017 0.000 2.777 91 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 91 T C 1.449 176.179 174.700 0.050 0.000 1.040 91 T CA 1.350 63.457 62.100 0.013 0.000 1.141 91 T CB -0.465 68.419 68.868 0.026 0.000 0.868 91 T HN 0.304 nan 8.240 nan 0.000 0.444 92 F N 1.966 121.889 119.950 -0.044 0.000 2.134 92 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 92 F C 1.819 177.602 175.800 -0.028 0.000 1.097 92 F CA 1.015 58.996 58.000 -0.031 0.000 1.264 92 F CB -0.566 38.408 39.000 -0.043 0.000 1.001 92 F HN 0.034 nan 8.300 nan 0.000 0.479 93 L N 0.071 121.151 121.223 -0.239 0.000 2.265 93 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 93 L C 1.757 178.561 176.870 -0.110 0.000 1.117 93 L CA 1.068 55.716 54.840 -0.320 0.000 0.782 93 L CB -0.809 41.049 42.059 -0.334 0.000 0.914 93 L HN 0.095 nan 8.230 nan 0.000 0.441 94 D N -0.775 119.572 120.400 -0.089 0.000 2.224 94 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 94 D C 2.209 178.472 176.300 -0.061 0.000 0.965 94 D CA 1.665 55.638 54.000 -0.045 0.000 0.852 94 D CB -0.142 40.633 40.800 -0.042 0.000 0.947 94 D HN 0.350 nan 8.370 nan 0.000 0.494 95 T N -1.754 112.719 114.554 -0.135 0.000 3.118 95 T HA -0.063 4.287 4.350 -0.000 0.000 0.260 95 T C 1.585 176.223 174.700 -0.104 0.000 1.139 95 T CA 1.062 63.096 62.100 -0.111 0.000 1.085 95 T CB -0.533 68.276 68.868 -0.098 0.000 0.934 95 T HN 0.104 nan 8.240 nan 0.000 0.518 96 T N -1.432 113.057 114.554 -0.108 0.000 3.252 96 T HA 0.552 4.902 4.350 -0.000 0.000 0.250 96 T C 2.001 176.862 174.700 0.268 0.000 1.123 96 T CA 0.252 62.387 62.100 0.060 0.000 1.006 96 T CB -0.262 68.641 68.868 0.059 0.000 0.992 96 T HN 0.418 nan 8.240 nan 0.000 0.547 97 A N 2.734 125.646 122.820 0.154 0.000 1.940 97 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 97 A C 2.241 179.946 177.584 0.202 0.000 1.176 97 A CA 1.640 53.761 52.037 0.140 0.000 0.631 97 A CB -0.861 18.153 19.000 0.023 0.000 0.814 97 A HN 0.825 nan 8.150 nan 0.000 0.446 98 I N -2.450 118.210 120.570 0.150 0.000 2.361 98 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 98 I C 2.029 178.242 176.117 0.160 0.000 1.133 98 I CA 1.282 62.663 61.300 0.136 0.000 1.413 98 I CB -0.448 37.611 38.000 0.098 0.000 1.073 98 I HN 0.191 nan 8.210 nan 0.000 0.424 99 L N -0.822 120.532 121.223 0.219 0.000 2.240 99 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 99 L C 2.472 179.495 176.870 0.256 0.000 1.106 99 L CA 0.914 55.906 54.840 0.252 0.000 0.793 99 L CB -0.563 41.687 42.059 0.319 0.000 0.927 99 L HN 0.427 nan 8.230 nan 0.000 0.446 100 W N 1.815 123.128 121.300 0.022 0.000 2.355 100 W HA -0.206 4.453 4.660 -0.000 0.000 0.309 100 W C 2.376 178.767 176.519 -0.213 0.000 1.206 100 W CA 1.517 58.645 57.345 -0.362 0.000 1.284 100 W CB 0.062 29.181 29.460 -0.567 0.000 1.145 100 W HN -0.107 nan 8.180 nan 0.000 0.502 101 K N -0.596 119.807 120.400 0.004 0.000 2.211 101 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 101 K C 0.917 177.384 176.600 -0.223 0.000 1.050 101 K CA 1.401 57.592 56.287 -0.160 0.000 0.945 101 K CB -0.275 32.269 32.500 0.073 0.000 0.732 101 K HN 0.154 nan 8.250 nan 0.000 0.451 102 D N 0.436 120.762 120.400 -0.124 0.000 2.363 102 D HA 0.018 4.658 4.640 -0.000 0.000 0.214 102 D C -0.311 175.921 176.300 -0.112 0.000 1.093 102 D CA 0.081 54.023 54.000 -0.097 0.000 0.837 102 D CB 0.216 41.006 40.800 -0.017 0.000 0.948 102 D HN 0.034 nan 8.370 nan 0.000 0.507 103 N N 0.387 118.978 118.700 -0.182 0.000 2.727 103 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 103 N C 1.243 176.792 175.510 0.065 0.000 1.048 103 N CA 0.203 53.183 53.050 -0.116 0.000 0.714 103 N CB -1.479 36.866 38.487 -0.236 0.000 0.959 103 N HN 0.128 nan 8.380 nan 0.000 0.544 104 V N -0.266 119.719 119.914 0.118 0.000 2.343 104 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 104 V C 2.160 178.390 176.094 0.227 0.000 1.051 104 V CA 1.709 64.108 62.300 0.164 0.000 1.036 104 V CB -0.150 31.781 31.823 0.181 0.000 0.654 104 V HN 0.433 nan 8.190 nan 0.000 0.451 105 L N -1.797 119.607 121.223 0.302 0.000 2.592 105 L HA 0.176 4.515 4.340 -0.000 0.000 0.227 105 L C 0.847 177.878 176.870 0.267 0.000 1.127 105 L CA -0.211 54.813 54.840 0.307 0.000 0.884 105 L CB -0.468 41.737 42.059 0.244 0.000 1.065 105 L HN 0.285 nan 8.230 nan 0.000 0.457 106 Y N 1.477 121.855 120.300 0.129 0.000 2.717 106 Y HA 0.205 4.755 4.550 -0.000 0.000 0.330 106 Y C 1.460 177.399 175.900 0.065 0.000 1.217 106 Y CA 1.219 59.364 58.100 0.073 0.000 1.506 106 Y CB 0.656 39.119 38.460 0.005 0.000 1.268 106 Y HN 0.251 nan 8.280 nan 0.000 0.561 107 G N 3.766 112.358 108.800 -0.346 0.000 2.253 107 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 107 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 107 G C 0.233 175.097 174.900 -0.061 0.000 0.998 107 G CA 0.174 45.164 45.100 -0.183 0.000 0.621 107 G HN 0.563 nan 8.290 nan 0.000 0.524 108 K N 2.346 122.760 120.400 0.022 0.000 2.298 108 K HA 0.411 4.731 4.320 -0.000 0.000 0.280 108 K C -2.141 174.512 176.600 0.089 0.000 1.032 108 K CA -1.317 55.026 56.287 0.094 0.000 0.958 108 K CB 1.256 33.912 32.500 0.260 0.000 0.978 108 K HN 0.186 nan 8.250 nan 0.000 0.472 109 P HA 0.090 nan 4.420 nan 0.000 0.274 109 P C -0.955 176.396 177.300 0.086 0.000 1.237 109 P CA -0.383 62.733 63.100 0.027 0.000 0.793 109 P CB 1.121 32.808 31.700 -0.022 0.000 0.977 110 V N 0.977 120.880 119.914 -0.017 0.000 2.777 110 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 110 V C -0.912 174.986 176.094 -0.326 0.000 1.112 110 V CA -0.266 61.949 62.300 -0.142 0.000 0.917 110 V CB 2.166 33.844 31.823 -0.242 0.000 1.018 110 V HN 0.729 nan 8.190 nan 0.000 0.426 111 T N 6.274 120.619 114.554 -0.347 0.000 2.912 111 T HA 0.799 5.149 4.350 -0.000 0.000 0.288 111 T C -1.181 173.297 174.700 -0.370 0.000 1.030 111 T CA -0.210 61.731 62.100 -0.266 0.000 1.020 111 T CB 0.955 69.784 68.868 -0.065 0.000 1.056 111 T HN 0.449 nan 8.240 nan 0.000 0.480 112 F N 3.580 123.642 119.950 0.188 0.000 2.538 112 F HA 0.790 5.317 4.527 -0.000 0.000 0.325 112 F C -0.411 175.566 175.800 0.295 0.000 1.066 112 F CA -1.009 57.094 58.000 0.173 0.000 0.946 112 F CB 1.783 40.833 39.000 0.082 0.000 1.199 112 F HN 0.607 nan 8.300 nan 0.000 0.473 113 F N -0.755 119.342 119.950 0.245 0.000 2.628 113 F HA 0.793 5.320 4.527 -0.000 0.000 0.309 113 F C -0.729 175.145 175.800 0.123 0.000 1.108 113 F CA -0.807 57.284 58.000 0.152 0.000 0.971 113 F CB 1.478 40.534 39.000 0.093 0.000 1.279 113 F HN 0.549 nan 8.300 nan 0.000 0.441 114 T N 0.756 115.426 114.554 0.193 0.000 2.618 114 T HA 0.790 5.140 4.350 -0.000 0.000 0.286 114 T C -2.064 172.700 174.700 0.107 0.000 1.027 114 T CA -0.166 61.971 62.100 0.061 0.000 1.063 114 T CB 1.737 70.593 68.868 -0.020 0.000 1.440 114 T HN 1.132 nan 8.240 nan 0.000 0.505 115 E N -0.476 119.722 120.200 -0.004 0.000 2.388 115 E HA 0.702 5.052 4.350 -0.000 0.000 0.281 115 E C -1.507 174.977 176.600 -0.194 0.000 1.046 115 E CA -1.088 55.301 56.400 -0.019 0.000 0.825 115 E CB 1.031 30.817 29.700 0.143 0.000 1.243 115 E HN 0.849 nan 8.360 nan 0.000 0.438 116 A N 0.935 123.568 122.820 -0.313 0.000 2.572 116 A HA 0.662 4.982 4.320 -0.000 0.000 0.295 116 A C 0.180 177.736 177.584 -0.046 0.000 1.072 116 A CA -0.380 51.494 52.037 -0.271 0.000 0.691 116 A CB 1.705 20.403 19.000 -0.504 0.000 1.291 116 A HN 0.523 nan 8.150 nan 0.000 0.404 117 S N -0.064 115.627 115.700 -0.014 0.000 2.371 117 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 117 S C 1.265 175.887 174.600 0.037 0.000 1.029 117 S CA 1.692 59.907 58.200 0.025 0.000 0.978 117 S CB -0.361 62.850 63.200 0.019 0.000 0.833 117 S HN 1.146 nan 8.310 nan 0.000 0.466 118 T N -0.663 113.916 114.554 0.041 0.000 2.874 118 T HA 0.456 4.806 4.350 -0.000 0.000 0.281 118 T C 1.132 175.878 174.700 0.077 0.000 0.994 118 T CA -0.442 61.680 62.100 0.038 0.000 1.015 118 T CB 1.429 70.318 68.868 0.035 0.000 1.028 118 T HN -0.079 nan 8.240 nan 0.000 0.523 119 V N 0.556 120.428 119.914 -0.070 0.000 2.358 119 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 119 V C 0.953 176.858 176.094 -0.316 0.000 1.047 119 V CA 1.443 63.568 62.300 -0.291 0.000 1.035 119 V CB -0.821 30.703 31.823 -0.499 0.000 0.658 119 V HN 0.942 nan 8.190 nan 0.000 0.452 120 H N -0.787 118.353 119.070 0.117 0.000 2.528 120 H HA 0.441 4.997 4.556 -0.000 0.000 0.256 120 H C 0.985 176.378 175.328 0.108 0.000 1.204 120 H CA 0.397 56.517 56.048 0.120 0.000 0.955 120 H CB 0.299 30.096 29.762 0.058 0.000 1.817 120 H HN 0.421 nan 8.280 nan 0.000 0.579 121 G N 0.001 108.914 108.800 0.189 0.000 3.959 121 G HA2 0.403 4.362 3.960 -0.000 0.000 0.298 121 G HA3 0.403 4.362 3.960 -0.000 0.000 0.298 121 G C 0.917 175.802 174.900 -0.025 0.000 1.211 121 G CA -0.109 45.034 45.100 0.071 0.000 1.001 121 G HN 0.511 nan 8.290 nan 0.000 0.561 122 G N -0.244 108.548 108.800 -0.013 0.000 2.147 122 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.128 122 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.128 122 G C 0.612 175.426 174.900 -0.143 0.000 1.026 122 G CA -0.039 45.005 45.100 -0.093 0.000 0.693 122 G HN 0.481 nan 8.290 nan 0.000 0.499 123 H N 0.089 119.155 119.070 -0.007 0.000 2.529 123 H HA 0.085 4.641 4.556 -0.000 0.000 0.277 123 H C 2.076 177.386 175.328 -0.029 0.000 0.999 123 H CA 1.617 57.670 56.048 0.007 0.000 1.256 123 H CB 0.591 30.374 29.762 0.036 0.000 1.402 123 H HN 0.693 nan 8.280 nan 0.000 0.566 124 E N -0.369 119.819 120.200 -0.021 0.000 2.378 124 E HA -0.030 4.320 4.350 -0.000 0.000 0.200 124 E C 2.202 178.576 176.600 -0.377 0.000 0.882 124 E CA 0.760 56.971 56.400 -0.316 0.000 1.061 124 E CB 0.158 29.605 29.700 -0.420 0.000 1.049 124 E HN 0.276 nan 8.360 nan 0.000 0.494 125 T N -0.178 114.239 114.554 -0.229 0.000 2.833 125 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 125 T C 2.023 176.637 174.700 -0.145 0.000 1.054 125 T CA 1.604 63.597 62.100 -0.178 0.000 1.135 125 T CB -0.670 68.136 68.868 -0.104 0.000 0.869 125 T HN -0.034 nan 8.240 nan 0.000 0.466 126 T N 2.163 116.641 114.554 -0.128 0.000 2.788 126 T HA 0.107 4.457 4.350 -0.000 0.000 0.268 126 T C 1.903 176.516 174.700 -0.146 0.000 1.044 126 T CA 1.094 63.122 62.100 -0.121 0.000 1.139 126 T CB -0.430 68.371 68.868 -0.111 0.000 0.867 126 T HN 0.391 nan 8.240 nan 0.000 0.454 127 I N 0.330 120.826 120.570 -0.124 0.000 2.315 127 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 127 I C 2.197 178.188 176.117 -0.209 0.000 1.117 127 I CA 0.719 61.944 61.300 -0.125 0.000 1.404 127 I CB -0.207 37.838 38.000 0.076 0.000 1.071 127 I HN 0.142 nan 8.210 nan 0.000 0.419 128 L N 0.360 121.501 121.223 -0.138 0.000 2.109 128 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 128 L C 2.690 179.501 176.870 -0.098 0.000 1.086 128 L CA 2.159 56.954 54.840 -0.074 0.000 0.760 128 L CB -0.699 41.324 42.059 -0.060 0.000 0.910 128 L HN 0.393 nan 8.230 nan 0.000 0.437 129 T N -3.965 110.514 114.554 -0.125 0.000 2.857 129 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 129 T C 1.870 176.483 174.700 -0.144 0.000 1.048 129 T CA 1.347 63.385 62.100 -0.103 0.000 1.139 129 T CB -0.431 68.384 68.868 -0.088 0.000 0.874 129 T HN 0.278 nan 8.240 nan 0.000 0.455 130 M N 2.328 121.765 119.600 -0.272 0.000 2.296 130 M HA -0.034 4.446 4.480 -0.000 0.000 0.265 130 M C 2.684 178.646 176.300 -0.563 0.000 1.064 130 M CA 1.576 56.631 55.300 -0.408 0.000 1.109 130 M CB -0.442 31.830 32.600 -0.547 0.000 1.396 130 M HN 0.549 nan 8.290 nan 0.000 0.430 131 S N -0.528 114.816 115.700 -0.593 0.000 2.474 131 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 131 S C 1.816 176.555 174.600 0.232 0.000 0.997 131 S CA 1.354 59.364 58.200 -0.316 0.000 0.949 131 S CB -1.105 62.056 63.200 -0.064 0.000 0.766 131 S HN 0.602 nan 8.310 nan 0.000 0.517 132 T N -1.421 113.271 114.554 0.229 0.000 2.833 132 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 132 T C 1.553 176.554 174.700 0.501 0.000 1.054 132 T CA 1.121 63.458 62.100 0.394 0.000 1.135 132 T CB -1.067 67.915 68.868 0.190 0.000 0.869 132 T HN 0.491 nan 8.240 nan 0.000 0.466 133 Y N 2.487 122.921 120.300 0.223 0.000 2.193 133 Y HA -0.072 4.478 4.550 -0.000 0.000 0.285 133 Y C 2.707 178.819 175.900 0.353 0.000 1.166 133 Y CA 1.182 59.419 58.100 0.229 0.000 1.181 133 Y CB -0.757 37.755 38.460 0.087 0.000 0.976 133 Y HN 0.324 nan 8.280 nan 0.000 0.520 134 A N -0.935 122.139 122.820 0.422 0.000 1.969 134 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 134 A C 1.872 179.530 177.584 0.122 0.000 1.169 134 A CA 1.532 53.707 52.037 0.230 0.000 0.635 134 A CB -1.223 17.892 19.000 0.192 0.000 0.810 134 A HN 0.657 nan 8.150 nan 0.000 0.445 135 Y N -0.655 119.777 120.300 0.220 0.000 2.242 135 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 135 Y C 2.547 178.510 175.900 0.105 0.000 1.137 135 Y CA 1.730 59.905 58.100 0.124 0.000 1.181 135 Y CB -0.344 38.158 38.460 0.070 0.000 0.989 135 Y HN 0.462 nan 8.280 nan 0.000 0.527 136 H N -2.428 116.822 119.070 0.299 0.000 2.495 136 H HA -0.052 4.504 4.556 -0.000 0.000 0.287 136 H C 1.119 176.600 175.328 0.256 0.000 1.033 136 H CA 1.164 57.372 56.048 0.266 0.000 1.307 136 H CB -0.068 29.796 29.762 0.170 0.000 1.401 136 H HN 0.338 nan 8.280 nan 0.000 0.555 137 F N -0.033 120.022 119.950 0.176 0.000 2.749 137 F HA 0.215 4.742 4.527 -0.000 0.000 0.300 137 F C 1.628 177.463 175.800 0.058 0.000 1.103 137 F CA 0.552 58.611 58.000 0.098 0.000 1.342 137 F CB 0.578 39.527 39.000 -0.085 0.000 1.098 137 F HN 0.144 nan 8.300 nan 0.000 0.586 138 G N 1.432 110.308 108.800 0.126 0.000 2.221 138 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 138 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 138 G C 0.146 174.828 174.900 -0.364 0.000 1.041 138 G CA -0.118 44.841 45.100 -0.235 0.000 0.807 138 G HN 0.247 nan 8.290 nan 0.000 0.502 139 M N 0.496 120.026 119.600 -0.116 0.000 2.188 139 M HA 0.488 4.968 4.480 -0.000 0.000 0.357 139 M C 1.168 177.394 176.300 -0.125 0.000 1.204 139 M CA -0.728 54.517 55.300 -0.091 0.000 1.095 139 M CB 1.078 33.677 32.600 -0.001 0.000 1.604 139 M HN 0.337 nan 8.290 nan 0.000 0.464 140 I N 1.578 122.082 120.570 -0.111 0.000 2.416 140 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 140 I C -0.662 175.420 176.117 -0.058 0.000 1.051 140 I CA -0.389 60.850 61.300 -0.101 0.000 1.375 140 I CB 0.224 38.172 38.000 -0.085 0.000 1.407 140 I HN 0.546 nan 8.210 nan 0.000 0.516 141 I N 6.716 127.254 120.570 -0.052 0.000 2.371 141 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 141 I C -0.223 175.910 176.117 0.026 0.000 1.028 141 I CA -0.578 60.741 61.300 0.032 0.000 1.345 141 I CB 1.367 39.426 38.000 0.099 0.000 1.407 141 I HN 0.412 nan 8.210 nan 0.000 0.501 142 V N 8.389 128.313 119.914 0.017 0.000 2.293 142 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 142 V C -2.135 173.974 176.094 0.026 0.000 1.021 142 V CA -1.589 60.709 62.300 -0.003 0.000 0.815 142 V CB 0.642 32.437 31.823 -0.048 0.000 1.025 142 V HN 0.590 nan 8.190 nan 0.000 0.448 143 P HA 0.379 nan 4.420 nan 0.000 0.276 143 P C 0.952 178.247 177.300 -0.008 0.000 1.252 143 P CA -0.451 62.666 63.100 0.029 0.000 0.802 143 P CB 0.981 32.676 31.700 -0.009 0.000 1.035 144 I N -2.933 117.633 120.570 -0.006 0.000 3.462 144 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 144 I C 1.308 177.454 176.117 0.048 0.000 1.236 144 I CA 0.418 61.743 61.300 0.041 0.000 1.418 144 I CB -0.878 37.185 38.000 0.104 0.000 1.102 144 I HN 0.504 nan 8.210 nan 0.000 0.441 145 G N 2.444 111.170 108.800 -0.123 0.000 2.634 145 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.318 145 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.318 145 G C -0.076 174.496 174.900 -0.546 0.000 1.207 145 G CA 0.917 45.872 45.100 -0.242 0.000 0.987 145 G HN 0.522 nan 8.290 nan 0.000 0.547 146 Y N 1.779 121.981 120.300 -0.164 0.000 2.614 146 Y HA 0.487 5.037 4.550 -0.000 0.000 0.296 146 Y C 1.799 177.558 175.900 -0.236 0.000 0.942 146 Y CA 0.328 58.172 58.100 -0.426 0.000 1.111 146 Y CB 0.587 38.570 38.460 -0.795 0.000 1.182 146 Y HN 0.703 nan 8.280 nan 0.000 0.624 147 G N 1.220 109.986 108.800 -0.056 0.000 2.464 147 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 147 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 147 G C 0.780 175.492 174.900 -0.313 0.000 1.218 147 G CA 0.571 45.618 45.100 -0.087 0.000 0.794 147 G HN 0.456 nan 8.290 nan 0.000 0.542 148 I N -1.510 118.639 120.570 -0.702 0.000 2.612 148 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 148 I C -1.802 174.254 176.117 -0.101 0.000 1.011 148 I CA -2.212 58.818 61.300 -0.451 0.000 1.326 148 I CB 1.719 39.344 38.000 -0.625 0.000 1.427 148 I HN -0.116 nan 8.210 nan 0.000 0.537 149 P HA -0.142 nan 4.420 nan 0.000 0.218 149 P C 1.016 178.410 177.300 0.158 0.000 1.146 149 P CA 1.315 64.524 63.100 0.182 0.000 0.813 149 P CB 0.128 31.871 31.700 0.072 0.000 0.778 150 E N -0.781 119.437 120.200 0.029 0.000 2.204 150 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 150 E C 1.858 178.468 176.600 0.016 0.000 0.990 150 E CA 0.764 57.175 56.400 0.018 0.000 0.821 150 E CB -0.975 28.711 29.700 -0.022 0.000 0.750 150 E HN 0.249 nan 8.360 nan 0.000 0.477 151 L N -0.776 120.418 121.223 -0.048 0.000 2.201 151 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 151 L C 1.504 178.366 176.870 -0.014 0.000 1.105 151 L CA 0.672 55.440 54.840 -0.120 0.000 0.775 151 L CB -0.138 41.736 42.059 -0.309 0.000 0.913 151 L HN 0.157 nan 8.230 nan 0.000 0.440 152 F N -0.548 119.507 119.950 0.174 0.000 2.335 152 F HA -0.092 4.434 4.527 -0.000 0.000 0.296 152 F C 2.516 178.363 175.800 0.079 0.000 1.091 152 F CA 0.831 58.921 58.000 0.149 0.000 1.399 152 F CB -0.199 38.835 39.000 0.057 0.000 1.067 152 F HN 0.026 nan 8.300 nan 0.000 0.520 153 Q N -0.363 119.572 119.800 0.225 0.000 2.302 153 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 153 Q C 0.627 176.676 176.000 0.081 0.000 0.936 153 Q CA 0.628 56.509 55.803 0.130 0.000 0.886 153 Q CB -0.125 28.669 28.738 0.094 0.000 0.986 153 Q HN 0.279 nan 8.270 nan 0.000 0.487 154 T N -0.123 114.471 114.554 0.066 0.000 2.934 154 T HA 0.023 4.372 4.350 -0.000 0.000 0.306 154 T C 1.013 175.729 174.700 0.026 0.000 1.042 154 T CA 0.394 62.513 62.100 0.032 0.000 1.145 154 T CB 1.047 69.923 68.868 0.013 0.000 0.982 154 T HN 0.270 nan 8.240 nan 0.000 0.544 155 T N -1.509 113.048 114.554 0.004 0.000 3.044 155 T HA 0.227 4.577 4.350 -0.000 0.000 0.260 155 T C 1.249 175.916 174.700 -0.054 0.000 1.019 155 T CA 0.214 62.308 62.100 -0.010 0.000 0.921 155 T CB 0.351 69.217 68.868 -0.004 0.000 1.053 155 T HN 0.690 nan 8.240 nan 0.000 0.533 156 T N 0.471 114.984 114.554 -0.067 0.000 3.479 156 T HA 0.609 4.959 4.350 -0.000 0.000 0.197 156 T C 0.689 175.288 174.700 -0.169 0.000 0.912 156 T CA 0.601 62.633 62.100 -0.114 0.000 1.281 156 T CB 0.271 69.089 68.868 -0.083 0.000 1.588 156 T HN 0.467 nan 8.240 nan 0.000 0.389 157 G N -0.951 107.785 108.800 -0.108 0.000 2.481 157 G HA2 0.591 4.551 3.960 -0.000 0.000 0.315 157 G HA3 0.591 4.551 3.960 -0.000 0.000 0.315 157 G C -0.010 174.883 174.900 -0.011 0.000 1.231 157 G CA -0.191 44.861 45.100 -0.080 0.000 0.968 157 G HN 1.275 nan 8.290 nan 0.000 0.482 158 G N -1.502 107.316 108.800 0.031 0.000 2.675 158 G HA2 0.582 4.542 3.960 -0.000 0.000 0.686 158 G HA3 0.582 4.542 3.960 -0.000 0.000 0.686 158 G C 0.030 174.939 174.900 0.016 0.000 1.215 158 G CA 0.037 45.165 45.100 0.047 0.000 0.777 158 G HN 2.325 nan 8.290 nan 0.000 0.638 159 G N 0.218 109.021 108.800 0.004 0.000 2.430 159 G HA2 0.868 4.828 3.960 -0.000 0.000 0.300 159 G HA3 0.868 4.828 3.960 -0.000 0.000 0.300 159 G C -1.811 172.986 174.900 -0.172 0.000 1.330 159 G CA 0.500 45.560 45.100 -0.067 0.000 0.813 159 G HN 0.782 nan 8.290 nan 0.000 0.487 160 P HA -0.079 nan 4.420 nan 0.000 0.220 160 P C 0.941 178.078 177.300 -0.271 0.000 1.148 160 P CA 1.251 64.047 63.100 -0.506 0.000 0.803 160 P CB 0.078 31.387 31.700 -0.651 0.000 0.782 161 Y N 0.208 120.489 120.300 -0.033 0.000 2.373 161 Y HA 0.240 4.790 4.550 -0.000 0.000 0.293 161 Y C 1.821 177.779 175.900 0.097 0.000 1.129 161 Y CA 1.204 59.333 58.100 0.049 0.000 1.226 161 Y CB -0.377 38.121 38.460 0.063 0.000 1.000 161 Y HN 0.057 nan 8.280 nan 0.000 0.549 162 G N -1.442 107.491 108.800 0.222 0.000 2.321 162 G HA2 0.445 4.405 3.960 -0.000 0.000 0.298 162 G HA3 0.445 4.405 3.960 -0.000 0.000 0.298 162 G C -1.680 173.333 174.900 0.187 0.000 1.385 162 G CA -0.718 44.508 45.100 0.210 0.000 0.856 162 G HN 0.213 nan 8.290 nan 0.000 0.584 163 A N -0.026 122.903 122.820 0.182 0.000 2.440 163 A HA 0.810 5.130 4.320 -0.000 0.000 0.251 163 A C 0.872 178.588 177.584 0.220 0.000 1.089 163 A CA 1.048 53.175 52.037 0.150 0.000 0.779 163 A CB 0.091 19.132 19.000 0.068 0.000 1.022 163 A HN 2.195 nan 8.150 nan 0.000 0.492 164 T N -0.365 114.310 114.554 0.202 0.000 2.865 164 T HA 0.628 4.977 4.350 -0.000 0.000 0.294 164 T C -0.761 174.093 174.700 0.257 0.000 1.119 164 T CA -0.581 61.678 62.100 0.265 0.000 1.007 164 T CB 1.334 70.443 68.868 0.401 0.000 1.225 164 T HN 0.898 nan 8.240 nan 0.000 0.515 165 H N -0.199 118.979 119.070 0.180 0.000 2.572 165 H HA 0.706 5.262 4.556 -0.000 0.000 0.359 165 H C -1.472 173.993 175.328 0.228 0.000 1.134 165 H CA -1.049 55.082 56.048 0.138 0.000 1.187 165 H CB 1.474 31.282 29.762 0.078 0.000 1.597 165 H HN 0.682 nan 8.280 nan 0.000 0.524 166 L N 5.167 126.060 121.223 -0.551 0.000 2.287 166 L HA 0.712 5.052 4.340 -0.000 0.000 0.287 166 L C 0.126 176.686 176.870 -0.517 0.000 1.022 166 L CA 1.046 55.697 54.840 -0.315 0.000 0.814 166 L CB 0.467 42.381 42.059 -0.241 0.000 1.217 166 L HN 1.028 nan 8.230 nan 0.000 0.420 167 G N 2.848 111.564 108.800 -0.141 0.000 2.354 167 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.582 167 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.582 167 G C -0.111 174.874 174.900 0.142 0.000 1.316 167 G CA -0.239 44.866 45.100 0.008 0.000 0.995 167 G HN 0.523 nan 8.290 nan 0.000 0.573 168 S N 0.055 115.826 115.700 0.117 0.000 2.503 168 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 168 S C 1.315 175.973 174.600 0.097 0.000 1.003 168 S CA 1.048 59.306 58.200 0.096 0.000 0.910 168 S CB -0.099 63.135 63.200 0.056 0.000 0.790 168 S HN 0.837 nan 8.310 nan 0.000 0.514 169 K N 2.050 122.530 120.400 0.132 0.000 2.132 169 K HA 0.231 4.551 4.320 -0.000 0.000 0.240 169 K C 0.218 176.818 176.600 0.001 0.000 1.036 169 K CA -0.026 56.308 56.287 0.079 0.000 0.888 169 K CB 0.753 33.306 32.500 0.088 0.000 1.071 169 K HN 0.072 nan 8.250 nan 0.000 0.502 170 E N 0.538 120.702 120.200 -0.061 0.000 2.057 170 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 170 E C -0.200 176.260 176.600 -0.233 0.000 0.969 170 E CA 0.395 56.705 56.400 -0.150 0.000 0.812 170 E CB 0.160 29.809 29.700 -0.086 0.000 0.777 170 E HN 0.594 nan 8.360 nan 0.000 0.455 171 E N 1.635 121.764 120.200 -0.118 0.000 2.415 171 E HA 0.047 4.397 4.350 -0.000 0.000 0.263 171 E C -0.477 176.080 176.600 -0.072 0.000 0.995 171 E CA -0.001 56.349 56.400 -0.084 0.000 0.915 171 E CB 0.609 30.294 29.700 -0.025 0.000 0.951 171 E HN 0.112 nan 8.360 nan 0.000 0.449 172 L N 3.016 124.202 121.223 -0.062 0.000 2.375 172 L HA 0.200 4.539 4.340 -0.000 0.000 0.271 172 L C 0.358 177.263 176.870 0.059 0.000 1.107 172 L CA -0.812 54.049 54.840 0.035 0.000 0.806 172 L CB 0.588 42.650 42.059 0.005 0.000 1.146 172 L HN 0.574 nan 8.230 nan 0.000 0.447 173 D N -0.561 119.895 120.400 0.093 0.000 2.387 173 D HA 0.037 4.677 4.640 -0.000 0.000 0.251 173 D C 0.799 177.120 176.300 0.035 0.000 1.141 173 D CA -0.668 53.364 54.000 0.054 0.000 0.987 173 D CB 0.827 41.657 40.800 0.049 0.000 1.116 173 D HN 0.626 nan 8.370 nan 0.000 0.491 174 E N -0.365 119.849 120.200 0.023 0.000 2.065 174 E HA -0.286 4.064 4.350 -0.000 0.000 0.201 174 E C 1.831 178.441 176.600 0.017 0.000 1.016 174 E CA 1.482 57.891 56.400 0.015 0.000 0.818 174 E CB -0.011 29.696 29.700 0.011 0.000 0.749 174 E HN 0.500 nan 8.360 nan 0.000 0.453 175 M N 0.241 119.853 119.600 0.019 0.000 2.117 175 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 175 M C 2.052 178.365 176.300 0.023 0.000 1.065 175 M CA 1.591 56.901 55.300 0.017 0.000 1.114 175 M CB -0.754 31.855 32.600 0.016 0.000 1.361 175 M HN 0.164 nan 8.290 nan 0.000 0.408 176 E N -0.464 119.758 120.200 0.036 0.000 2.110 176 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 176 E C 2.172 178.791 176.600 0.033 0.000 0.988 176 E CA 0.898 57.328 56.400 0.051 0.000 0.804 176 E CB -0.071 29.690 29.700 0.101 0.000 0.745 176 E HN 0.453 nan 8.360 nan 0.000 0.458 177 R N 0.807 121.320 120.500 0.021 0.000 2.092 177 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 177 R C 2.184 178.488 176.300 0.006 0.000 1.119 177 R CA 1.033 57.134 56.100 0.002 0.000 0.970 177 R CB -0.027 30.271 30.300 -0.003 0.000 0.864 177 R HN 0.048 nan 8.270 nan 0.000 0.440 178 K N 0.305 120.714 120.400 0.016 0.000 2.103 178 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 178 K C 2.051 178.682 176.600 0.052 0.000 1.052 178 K CA 1.004 57.306 56.287 0.024 0.000 0.945 178 K CB -0.003 32.503 32.500 0.009 0.000 0.722 178 K HN 0.150 nan 8.250 nan 0.000 0.443 179 I N 0.984 121.581 120.570 0.045 0.000 2.202 179 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 179 I C 2.516 178.691 176.117 0.097 0.000 1.091 179 I CA 0.960 62.309 61.300 0.081 0.000 1.368 179 I CB -0.349 37.679 38.000 0.046 0.000 1.058 179 I HN 0.114 nan 8.210 nan 0.000 0.410 180 A N 0.791 123.626 122.820 0.025 0.000 1.883 180 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 180 A C 2.400 179.952 177.584 -0.052 0.000 1.186 180 A CA 1.647 53.653 52.037 -0.051 0.000 0.624 180 A CB -0.672 18.268 19.000 -0.099 0.000 0.822 180 A HN 0.289 nan 8.150 nan 0.000 0.444 181 R N -2.182 118.312 120.500 -0.009 0.000 2.127 181 R HA -0.155 4.184 4.340 -0.000 0.000 0.238 181 R C 1.939 178.266 176.300 0.046 0.000 1.134 181 R CA 1.637 57.738 56.100 0.002 0.000 0.975 181 R CB -0.416 29.896 30.300 0.021 0.000 0.865 181 R HN 0.625 nan 8.270 nan 0.000 0.447 182 F N 1.460 121.378 119.950 -0.054 0.000 2.206 182 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 182 F C 2.447 178.216 175.800 -0.052 0.000 1.090 182 F CA 1.455 59.428 58.000 -0.044 0.000 1.323 182 F CB -0.229 38.749 39.000 -0.036 0.000 1.028 182 F HN -0.043 nan 8.300 nan 0.000 0.492 183 Q N -0.049 119.667 119.800 -0.140 0.000 2.124 183 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 183 Q C 2.413 178.272 176.000 -0.235 0.000 0.977 183 Q CA 1.755 57.427 55.803 -0.219 0.000 0.850 183 Q CB -0.705 27.968 28.738 -0.108 0.000 0.901 183 Q HN 0.512 nan 8.270 nan 0.000 0.429 184 G N 0.844 109.531 108.800 -0.187 0.000 2.422 184 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 184 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 184 G C 1.350 176.150 174.900 -0.167 0.000 1.146 184 G CA 0.872 45.877 45.100 -0.158 0.000 0.769 184 G HN 0.318 nan 8.290 nan 0.000 0.547 185 K N 0.047 120.327 120.400 -0.200 0.000 2.026 185 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 185 K C 2.699 179.139 176.600 -0.267 0.000 1.048 185 K CA 0.692 56.860 56.287 -0.198 0.000 0.929 185 K CB -0.134 32.270 32.500 -0.160 0.000 0.713 185 K HN 0.032 nan 8.250 nan 0.000 0.439 186 R N 0.583 120.817 120.500 -0.444 0.000 2.091 186 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 186 R C 2.349 178.517 176.300 -0.220 0.000 1.136 186 R CA 1.219 57.086 56.100 -0.389 0.000 0.959 186 R CB -0.641 29.344 30.300 -0.526 0.000 0.856 186 R HN 0.302 nan 8.270 nan 0.000 0.437 187 I N 0.752 121.206 120.570 -0.192 0.000 2.394 187 I HA -0.186 3.983 4.170 -0.000 0.000 0.251 187 I C 1.727 177.770 176.117 -0.122 0.000 1.136 187 I CA 1.571 62.791 61.300 -0.134 0.000 1.425 187 I CB -0.228 37.705 38.000 -0.112 0.000 1.079 187 I HN 0.070 nan 8.210 nan 0.000 0.425 188 T N 0.094 114.572 114.554 -0.126 0.000 2.777 188 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 188 T C 1.747 176.388 174.700 -0.098 0.000 1.040 188 T CA 1.532 63.566 62.100 -0.110 0.000 1.141 188 T CB -0.219 68.590 68.868 -0.098 0.000 0.868 188 T HN 0.437 nan 8.240 nan 0.000 0.444 189 E N 0.499 120.640 120.200 -0.099 0.000 2.051 189 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 189 E C 2.358 178.916 176.600 -0.070 0.000 0.991 189 E CA 1.065 57.418 56.400 -0.078 0.000 0.799 189 E CB -0.199 29.455 29.700 -0.077 0.000 0.748 189 E HN 0.260 nan 8.360 nan 0.000 0.449 190 V N 1.275 121.142 119.914 -0.078 0.000 2.358 190 V HA -0.223 3.896 4.120 -0.000 0.000 0.246 190 V C 2.323 178.377 176.094 -0.067 0.000 1.047 190 V CA 1.676 63.937 62.300 -0.065 0.000 1.035 190 V CB -0.720 31.064 31.823 -0.064 0.000 0.658 190 V HN 0.298 nan 8.190 nan 0.000 0.452 191 A N -0.160 122.610 122.820 -0.084 0.000 1.933 191 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 191 A C 2.354 179.883 177.584 -0.092 0.000 1.175 191 A CA 2.235 54.214 52.037 -0.098 0.000 0.628 191 A CB -0.467 18.453 19.000 -0.134 0.000 0.814 191 A HN 0.515 nan 8.150 nan 0.000 0.444 192 K N -0.514 119.836 120.400 -0.084 0.000 2.097 192 K HA -0.006 4.313 4.320 -0.000 0.000 0.205 192 K C 2.139 178.706 176.600 -0.055 0.000 1.050 192 K CA 0.987 57.231 56.287 -0.071 0.000 0.938 192 K CB -0.270 32.192 32.500 -0.064 0.000 0.718 192 K HN 0.384 nan 8.250 nan 0.000 0.442 193 A N 1.214 124.004 122.820 -0.049 0.000 1.930 193 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 193 A C 1.921 179.486 177.584 -0.033 0.000 1.175 193 A CA 1.140 53.155 52.037 -0.036 0.000 0.627 193 A CB -0.338 18.643 19.000 -0.032 0.000 0.815 193 A HN 0.234 nan 8.150 nan 0.000 0.443 194 I N -0.459 120.088 120.570 -0.038 0.000 2.400 194 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 194 I C 2.311 178.409 176.117 -0.032 0.000 1.109 194 I CA 1.470 62.751 61.300 -0.031 0.000 1.425 194 I CB -1.159 36.822 38.000 -0.031 0.000 1.094 194 I HN 0.399 nan 8.210 nan 0.000 0.425 195 K N 0.805 121.177 120.400 -0.047 0.000 2.007 195 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 195 K C 2.229 178.804 176.600 -0.042 0.000 1.047 195 K CA 1.702 57.958 56.287 -0.052 0.000 0.937 195 K CB 0.051 32.503 32.500 -0.081 0.000 0.718 195 K HN 0.288 nan 8.250 nan 0.000 0.438 196 C N 0.356 119.631 119.300 -0.042 0.000 2.481 196 C HA 0.136 4.596 4.460 -0.000 0.000 0.275 196 C C 1.557 176.533 174.990 -0.024 0.000 1.419 196 C CA -0.765 58.233 59.018 -0.034 0.000 1.773 196 C CB -1.195 26.524 27.740 -0.035 0.000 1.862 196 C HN 0.520 nan 8.230 nan 0.000 0.530 197 C N 0.000 119.287 119.300 -0.021 0.000 2.653 197 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 197 C CA 0.000 59.009 59.018 -0.014 0.000 1.963 197 C CB 0.000 27.732 27.740 -0.013 0.000 2.134 197 C HN 0.000 nan 8.230 nan 0.000 0.568