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 1via_1_A DATA FIRST_RESID 5 DATA SEQUENCE KNIVFIGFXG SGKSTLARAL AKDLDLVFLD SDFLIEQKFN QKVSEIFEQK DATA SEQUENCE RENFFREQEQ KXADFFSSCE KACIATGGGF VNVSNLEKAG FCIYLKADFE DATA SEQUENCE YLKKRLDKDE ISKRPLFYDE IKAKKLYNER LSKYEQKANF ILNIENKNID DATA SEQUENCE ELLSEIKKVI K 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.603 176.600 0.006 0.000 0.988 5 K CA 0.000 56.291 56.287 0.006 0.000 0.838 5 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 6 N N 0.519 119.229 118.700 0.017 0.000 2.453 6 N HA 0.691 5.430 4.740 -0.000 0.000 0.290 6 N C -0.717 174.811 175.510 0.030 0.000 1.250 6 N CA -0.846 52.209 53.050 0.008 0.000 0.815 6 N CB 1.763 40.235 38.487 -0.025 0.000 1.381 6 N HN 0.558 nan 8.380 nan 0.000 0.510 7 I N 1.084 121.666 120.570 0.020 0.000 2.362 7 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 7 I C -0.560 175.498 176.117 -0.099 0.000 0.994 7 I CA -0.786 60.512 61.300 -0.005 0.000 1.158 7 I CB 1.580 39.582 38.000 0.004 0.000 1.315 7 I HN -0.031 nan 8.210 nan 0.000 0.451 8 V N 6.769 126.579 119.914 -0.173 0.000 2.417 8 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 8 V C -0.501 175.450 176.094 -0.239 0.000 1.024 8 V CA -0.581 61.635 62.300 -0.140 0.000 0.861 8 V CB 1.408 33.193 31.823 -0.064 0.000 0.985 8 V HN 0.363 nan 8.190 nan 0.000 0.436 9 F N 5.671 125.629 119.950 0.013 0.000 2.415 9 F HA 0.707 5.234 4.527 -0.000 0.000 0.348 9 F C 0.344 176.172 175.800 0.046 0.000 1.119 9 F CA -0.516 57.510 58.000 0.045 0.000 1.069 9 F CB 1.400 40.428 39.000 0.045 0.000 1.124 9 F HN 0.451 nan 8.300 nan 0.000 0.472 10 I N 0.260 120.956 120.570 0.210 0.000 3.002 10 I HA 1.096 5.266 4.170 -0.000 0.000 0.310 10 I C -0.059 176.107 176.117 0.082 0.000 1.087 10 I CA -0.813 60.592 61.300 0.175 0.000 1.017 10 I CB 2.309 40.429 38.000 0.201 0.000 1.226 10 I HN 0.697 nan 8.210 nan 0.000 0.443 11 G N 1.637 110.333 108.800 -0.173 0.000 2.369 11 G HA2 0.150 4.110 3.960 -0.000 0.000 0.307 11 G HA3 0.150 4.110 3.960 -0.000 0.000 0.307 11 G C -1.838 172.936 174.900 -0.210 0.000 1.327 11 G CA -0.827 43.973 45.100 -0.500 0.000 0.963 11 G HN 0.808 nan 8.290 nan 0.000 0.590 15 S N 0.274 116.034 115.700 0.101 0.000 2.603 15 S HA 0.399 4.869 4.470 -0.000 0.000 0.220 15 S C 1.800 176.431 174.600 0.050 0.000 0.967 15 S CA 1.019 59.279 58.200 0.099 0.000 0.920 15 S CB 0.058 63.322 63.200 0.106 0.000 0.773 15 S HN 1.892 nan 8.310 nan 0.000 0.529 16 G N 1.652 110.466 108.800 0.023 0.000 2.225 16 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 16 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 16 G C 0.574 175.430 174.900 -0.073 0.000 1.060 16 G CA 0.508 45.595 45.100 -0.022 0.000 0.833 16 G HN 0.554 nan 8.290 nan 0.000 0.498 17 K N 0.053 120.431 120.400 -0.037 0.000 2.026 17 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 17 K C 2.732 179.244 176.600 -0.148 0.000 1.048 17 K CA 1.608 57.850 56.287 -0.075 0.000 0.929 17 K CB -0.223 32.316 32.500 0.065 0.000 0.713 17 K HN 0.338 nan 8.250 nan 0.000 0.439 18 S N 0.440 116.121 115.700 -0.031 0.000 2.356 18 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 18 S C 2.051 176.540 174.600 -0.185 0.000 1.032 18 S CA 1.734 59.959 58.200 0.042 0.000 1.005 18 S CB -0.402 62.884 63.200 0.143 0.000 0.867 18 S HN 0.335 nan 8.310 nan 0.000 0.449 19 T N 2.499 116.947 114.554 -0.177 0.000 2.684 19 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 19 T C 1.758 176.265 174.700 -0.322 0.000 1.036 19 T CA 1.178 63.141 62.100 -0.228 0.000 1.148 19 T CB -0.408 68.376 68.868 -0.141 0.000 0.863 19 T HN 0.148 nan 8.240 nan 0.000 0.436 20 L N 1.149 122.154 121.223 -0.364 0.000 2.072 20 L HA 0.220 4.559 4.340 -0.000 0.000 0.205 20 L C 2.603 179.085 176.870 -0.646 0.000 1.079 20 L CA 1.670 56.234 54.840 -0.461 0.000 0.752 20 L CB -1.047 40.730 42.059 -0.470 0.000 0.906 20 L HN 0.214 nan 8.230 nan 0.000 0.436 21 A N -0.410 121.918 122.820 -0.819 0.000 1.933 21 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 21 A C 2.539 179.810 177.584 -0.522 0.000 1.175 21 A CA 1.796 53.495 52.037 -0.564 0.000 0.628 21 A CB -0.633 18.281 19.000 -0.143 0.000 0.814 21 A HN 0.503 nan 8.150 nan 0.000 0.444 22 R N -0.430 119.493 120.500 -0.961 0.000 2.075 22 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 22 R C 2.264 178.260 176.300 -0.508 0.000 1.126 22 R CA 1.357 56.754 56.100 -1.173 0.000 0.963 22 R CB -0.389 29.138 30.300 -1.289 0.000 0.858 22 R HN 0.410 nan 8.270 nan 0.000 0.435 23 A N 1.128 123.719 122.820 -0.381 0.000 1.902 23 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 23 A C 2.023 179.519 177.584 -0.146 0.000 1.181 23 A CA 1.124 53.029 52.037 -0.219 0.000 0.623 23 A CB -0.538 18.355 19.000 -0.177 0.000 0.818 23 A HN 0.383 nan 8.150 nan 0.000 0.443 24 L N -0.370 120.777 121.223 -0.126 0.000 2.093 24 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 24 L C 2.661 179.526 176.870 -0.008 0.000 1.085 24 L CA 1.974 56.802 54.840 -0.019 0.000 0.755 24 L CB -0.674 41.441 42.059 0.094 0.000 0.904 24 L HN 0.337 nan 8.230 nan 0.000 0.435 25 A N -0.597 122.202 122.820 -0.036 0.000 1.902 25 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 25 A C 2.460 180.036 177.584 -0.014 0.000 1.181 25 A CA 1.975 54.016 52.037 0.007 0.000 0.623 25 A CB -0.594 18.435 19.000 0.049 0.000 0.818 25 A HN 0.478 nan 8.150 nan 0.000 0.443 26 K N -0.499 119.865 120.400 -0.061 0.000 2.057 26 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 26 K C 1.853 178.435 176.600 -0.031 0.000 1.050 26 K CA 1.553 57.813 56.287 -0.046 0.000 0.935 26 K CB -0.214 32.242 32.500 -0.074 0.000 0.715 26 K HN 0.551 nan 8.250 nan 0.000 0.439 27 D N 0.635 121.014 120.400 -0.035 0.000 2.097 27 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 27 D C 1.696 177.989 176.300 -0.011 0.000 0.984 27 D CA 1.023 55.009 54.000 -0.023 0.000 0.826 27 D CB 0.156 40.943 40.800 -0.023 0.000 0.973 27 D HN 0.267 nan 8.370 nan 0.000 0.460 28 L N -0.065 121.157 121.223 -0.003 0.000 2.592 28 L HA 0.028 4.368 4.340 -0.000 0.000 0.227 28 L C 0.207 177.080 176.870 0.006 0.000 1.127 28 L CA -0.016 54.826 54.840 0.002 0.000 0.884 28 L CB 0.052 42.117 42.059 0.010 0.000 1.065 28 L HN -0.028 nan 8.230 nan 0.000 0.457 29 D N 1.046 121.450 120.400 0.007 0.000 2.718 29 D HA -0.173 4.467 4.640 -0.000 0.000 0.242 29 D C -0.533 175.781 176.300 0.024 0.000 1.123 29 D CA 0.715 54.722 54.000 0.013 0.000 0.690 29 D CB -0.972 39.833 40.800 0.008 0.000 1.059 29 D HN 0.151 nan 8.370 nan 0.000 0.429 30 L N -1.162 120.082 121.223 0.036 0.000 2.271 30 L HA 0.657 4.997 4.340 -0.000 0.000 0.265 30 L C 0.697 177.614 176.870 0.077 0.000 1.013 30 L CA -1.433 53.438 54.840 0.051 0.000 0.820 30 L CB 1.483 43.575 42.059 0.054 0.000 1.352 30 L HN -0.243 nan 8.230 nan 0.000 0.443 31 V N 1.020 120.986 119.914 0.087 0.000 2.583 31 V HA 0.102 4.221 4.120 -0.000 0.000 0.287 31 V C -0.444 175.754 176.094 0.173 0.000 1.051 31 V CA -0.123 62.245 62.300 0.114 0.000 1.010 31 V CB 1.004 32.884 31.823 0.095 0.000 0.988 31 V HN 0.365 nan 8.190 nan 0.000 0.478 32 F N 6.896 126.852 119.950 0.009 0.000 2.391 32 F HA 0.654 5.181 4.527 0.000 0.000 0.359 32 F C -0.571 175.233 175.800 0.006 0.000 1.122 32 F CA -1.238 56.755 58.000 -0.010 0.000 1.120 32 F CB 0.518 39.490 39.000 -0.047 0.000 1.142 32 F HN 0.274 nan 8.300 nan 0.000 0.483 33 L N 5.700 126.740 121.223 -0.305 0.000 2.346 33 L HA 0.457 4.796 4.340 -0.000 0.000 0.274 33 L C -0.955 175.611 176.870 -0.508 0.000 1.007 33 L CA -0.880 53.739 54.840 -0.368 0.000 0.818 33 L CB 1.914 43.944 42.059 -0.048 0.000 1.284 33 L HN 0.471 nan 8.230 nan 0.000 0.424 34 D N 0.450 120.626 120.400 -0.374 0.000 2.620 34 D HA 0.163 4.803 4.640 -0.000 0.000 0.252 34 D C 0.844 177.208 176.300 0.106 0.000 1.207 34 D CA -0.308 53.603 54.000 -0.149 0.000 0.884 34 D CB 2.027 42.701 40.800 -0.210 0.000 1.262 34 D HN 0.558 nan 8.370 nan 0.000 0.552 35 S N 3.020 118.812 115.700 0.153 0.000 2.374 35 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 35 S C 1.166 175.895 174.600 0.214 0.000 1.037 35 S CA 1.081 59.427 58.200 0.245 0.000 1.024 35 S CB -0.008 63.272 63.200 0.134 0.000 0.861 35 S HN 0.493 nan 8.310 nan 0.000 0.456 36 D N 0.713 121.257 120.400 0.240 0.000 2.097 36 D HA -0.007 4.632 4.640 -0.000 0.000 0.197 36 D C 1.591 178.049 176.300 0.264 0.000 0.984 36 D CA 0.993 55.178 54.000 0.308 0.000 0.826 36 D CB -0.495 40.492 40.800 0.311 0.000 0.973 36 D HN 0.503 nan 8.370 nan 0.000 0.460 37 F N 1.472 121.472 119.950 0.084 0.000 2.171 37 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 37 F C 2.155 177.975 175.800 0.033 0.000 1.090 37 F CA 1.023 59.051 58.000 0.046 0.000 1.293 37 F CB -0.128 38.862 39.000 -0.016 0.000 1.013 37 F HN -0.130 nan 8.300 nan 0.000 0.486 38 L N -0.209 121.080 121.223 0.110 0.000 2.093 38 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 38 L C 2.377 179.196 176.870 -0.085 0.000 1.085 38 L CA 1.120 55.941 54.840 -0.031 0.000 0.755 38 L CB -0.595 41.480 42.059 0.026 0.000 0.904 38 L HN 0.190 nan 8.230 nan 0.000 0.435 39 I N -0.359 120.223 120.570 0.020 0.000 2.252 39 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 39 I C 2.432 178.651 176.117 0.169 0.000 1.102 39 I CA 1.220 62.584 61.300 0.107 0.000 1.385 39 I CB -0.249 37.811 38.000 0.100 0.000 1.064 39 I HN 0.260 nan 8.210 nan 0.000 0.414 40 E N 0.402 120.650 120.200 0.080 0.000 2.085 40 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 40 E C 2.242 178.780 176.600 -0.103 0.000 0.994 40 E CA 1.023 57.441 56.400 0.030 0.000 0.801 40 E CB -0.099 29.590 29.700 -0.017 0.000 0.743 40 E HN 0.480 nan 8.360 nan 0.000 0.453 41 Q N 0.676 120.289 119.800 -0.312 0.000 2.084 41 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 41 Q C 2.131 177.990 176.000 -0.236 0.000 0.978 41 Q CA 1.132 56.732 55.803 -0.339 0.000 0.844 41 Q CB -0.209 28.249 28.738 -0.466 0.000 0.898 41 Q HN 0.189 nan 8.270 nan 0.000 0.426 42 K N -0.190 120.051 120.400 -0.266 0.000 2.057 42 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 42 K C 1.420 177.666 176.600 -0.590 0.000 1.049 42 K CA 1.196 57.210 56.287 -0.456 0.000 0.931 42 K CB 0.007 32.150 32.500 -0.596 0.000 0.714 42 K HN 0.053 nan 8.250 nan 0.000 0.440 43 F N 0.436 120.361 119.950 -0.043 0.000 2.749 43 F HA 0.174 4.700 4.527 -0.001 0.000 0.300 43 F C 0.504 176.289 175.800 -0.025 0.000 1.103 43 F CA -0.095 57.899 58.000 -0.011 0.000 1.342 43 F CB -0.071 38.952 39.000 0.039 0.000 1.098 43 F HN 0.128 nan 8.300 nan 0.000 0.586 44 N N 1.701 120.432 118.700 0.052 0.000 2.735 44 N HA -0.248 4.492 4.740 -0.000 0.000 0.248 44 N C -0.754 174.791 175.510 0.058 0.000 1.083 44 N CA 0.647 53.710 53.050 0.021 0.000 0.703 44 N CB -1.115 37.374 38.487 0.003 0.000 1.005 44 N HN 0.522 nan 8.380 nan 0.000 0.550 45 Q N -0.467 119.389 119.800 0.093 0.000 2.418 45 Q HA 0.356 4.696 4.340 -0.000 0.000 0.282 45 Q C -0.672 175.383 176.000 0.092 0.000 1.044 45 Q CA -0.941 54.915 55.803 0.087 0.000 0.813 45 Q CB 1.675 30.471 28.738 0.097 0.000 1.428 45 Q HN 0.137 nan 8.270 nan 0.000 0.402 46 K N 0.533 120.978 120.400 0.076 0.000 2.258 46 K HA 0.100 4.420 4.320 -0.000 0.000 0.264 46 K C 0.893 177.560 176.600 0.112 0.000 1.007 46 K CA -0.245 56.095 56.287 0.088 0.000 0.941 46 K CB 0.859 33.401 32.500 0.070 0.000 0.966 46 K HN 0.319 nan 8.250 nan 0.000 0.480 47 V N 1.734 121.733 119.914 0.141 0.000 2.324 47 V HA -0.325 3.794 4.120 -0.000 0.000 0.250 47 V C 2.434 178.611 176.094 0.138 0.000 1.060 47 V CA 2.505 64.897 62.300 0.153 0.000 1.042 47 V CB -0.709 31.203 31.823 0.148 0.000 0.650 47 V HN 1.004 nan 8.190 nan 0.000 0.450 48 S N -0.031 115.731 115.700 0.103 0.000 2.370 48 S HA -0.285 4.185 4.470 -0.000 0.000 0.226 48 S C 1.786 176.444 174.600 0.096 0.000 1.033 48 S CA 1.833 60.086 58.200 0.089 0.000 1.011 48 S CB -0.569 62.655 63.200 0.039 0.000 0.852 48 S HN 0.750 nan 8.310 nan 0.000 0.457 49 E N 1.233 121.474 120.200 0.069 0.000 2.077 49 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 49 E C 2.121 178.735 176.600 0.023 0.000 0.989 49 E CA 1.373 57.798 56.400 0.042 0.000 0.800 49 E CB -0.419 29.301 29.700 0.033 0.000 0.746 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 I N 0.313 120.897 120.570 0.022 0.000 2.226 50 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 50 I C 2.065 178.138 176.117 -0.074 0.000 1.100 50 I CA 1.096 62.362 61.300 -0.057 0.000 1.374 50 I CB -0.234 37.767 38.000 0.001 0.000 1.057 50 I HN 0.029 nan 8.210 nan 0.000 0.413 51 F N 1.032 120.951 119.950 -0.052 0.000 2.146 51 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 51 F C 2.624 178.396 175.800 -0.047 0.000 1.096 51 F CA 1.618 59.579 58.000 -0.065 0.000 1.275 51 F CB -0.382 38.531 39.000 -0.144 0.000 1.008 51 F HN 0.083 nan 8.300 nan 0.000 0.480 52 E N -0.394 119.893 120.200 0.144 0.000 2.204 52 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 52 E C 1.788 178.400 176.600 0.021 0.000 0.989 52 E CA 1.170 57.611 56.400 0.069 0.000 0.824 52 E CB 0.102 29.829 29.700 0.045 0.000 0.756 52 E HN 0.557 nan 8.360 nan 0.000 0.477 53 Q N -0.645 119.144 119.800 -0.020 0.000 2.499 53 Q HA 0.072 4.411 4.340 -0.000 0.000 0.213 53 Q C 1.819 177.748 176.000 -0.118 0.000 0.929 53 Q CA 0.338 56.098 55.803 -0.071 0.000 0.904 53 Q CB 0.282 28.958 28.738 -0.103 0.000 1.052 53 Q HN 0.018 nan 8.270 nan 0.000 0.589 54 K N 0.251 120.534 120.400 -0.195 0.000 2.356 54 K HA 0.147 4.467 4.320 -0.000 0.000 0.195 54 K C -0.117 176.432 176.600 -0.085 0.000 1.037 54 K CA 0.050 56.172 56.287 -0.274 0.000 1.014 54 K CB 0.460 32.517 32.500 -0.738 0.000 0.815 54 K HN 0.054 nan 8.250 nan 0.000 0.507 55 R N -0.345 120.152 120.500 -0.004 0.000 4.032 55 R HA -0.208 4.131 4.340 -0.000 0.000 0.424 55 R C 0.769 177.148 176.300 0.132 0.000 0.241 55 R CA 0.492 56.654 56.100 0.103 0.000 1.347 55 R CB -0.690 29.659 30.300 0.082 0.000 1.148 55 R HN 0.230 nan 8.270 nan 0.000 0.489 56 E N 1.008 121.355 120.200 0.245 0.000 2.045 56 E HA -0.317 4.033 4.350 -0.000 0.000 0.212 56 E C 1.352 178.063 176.600 0.186 0.000 1.039 56 E CA 2.564 59.146 56.400 0.304 0.000 0.860 56 E CB -0.184 29.676 29.700 0.267 0.000 0.776 56 E HN 0.482 nan 8.360 nan 0.000 0.467 57 N N -0.432 118.349 118.700 0.135 0.000 2.094 57 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 57 N C 1.850 177.392 175.510 0.054 0.000 1.023 57 N CA 1.466 54.566 53.050 0.085 0.000 0.857 57 N CB -0.562 37.965 38.487 0.066 0.000 1.013 57 N HN 0.249 nan 8.380 nan 0.000 0.426 58 F N 1.048 120.963 119.950 -0.058 0.000 2.095 58 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 58 F C 2.284 177.985 175.800 -0.165 0.000 1.104 58 F CA 1.183 59.113 58.000 -0.117 0.000 1.232 58 F CB -0.528 38.381 39.000 -0.151 0.000 0.987 58 F HN -0.094 nan 8.300 nan 0.000 0.475 59 F N 1.394 121.232 119.950 -0.187 0.000 2.126 59 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 59 F C 2.397 178.047 175.800 -0.250 0.000 1.096 59 F CA 1.588 59.373 58.000 -0.359 0.000 1.255 59 F CB -0.380 38.136 39.000 -0.806 0.000 0.997 59 F HN -0.183 nan 8.300 nan 0.000 0.479 60 R N 0.647 121.124 120.500 -0.038 0.000 2.120 60 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 60 R C 2.039 178.208 176.300 -0.218 0.000 1.123 60 R CA 1.534 57.591 56.100 -0.071 0.000 0.975 60 R CB -1.095 29.220 30.300 0.025 0.000 0.866 60 R HN 0.450 nan 8.270 nan 0.000 0.446 61 E N 0.480 120.520 120.200 -0.266 0.000 2.110 61 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 61 E C 2.062 178.440 176.600 -0.369 0.000 0.988 61 E CA 0.799 57.021 56.400 -0.297 0.000 0.804 61 E CB 0.099 29.613 29.700 -0.310 0.000 0.745 61 E HN 0.227 nan 8.360 nan 0.000 0.458 62 Q N 0.506 119.991 119.800 -0.525 0.000 2.123 62 Q HA -0.143 4.196 4.340 -0.000 0.000 0.199 62 Q C 1.859 177.637 176.000 -0.370 0.000 0.966 62 Q CA 1.063 56.585 55.803 -0.467 0.000 0.845 62 Q CB -0.030 28.367 28.738 -0.568 0.000 0.907 62 Q HN 0.429 nan 8.270 nan 0.000 0.439 63 E N 0.517 120.466 120.200 -0.418 0.000 2.110 63 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 63 E C 1.970 178.403 176.600 -0.279 0.000 0.988 63 E CA 1.027 57.292 56.400 -0.226 0.000 0.804 63 E CB 0.050 29.633 29.700 -0.195 0.000 0.745 63 E HN 0.179 nan 8.360 nan 0.000 0.458 64 Q N 1.358 120.979 119.800 -0.297 0.000 2.167 64 Q HA -0.077 4.262 4.340 -0.000 0.000 0.202 64 Q C 0.531 176.419 176.000 -0.186 0.000 0.970 64 Q CA 1.014 56.665 55.803 -0.254 0.000 0.855 64 Q CB 0.193 28.809 28.738 -0.203 0.000 0.911 64 Q HN -0.116 nan 8.270 nan 0.000 0.438 68 D N 0.145 120.520 120.400 -0.041 0.000 2.123 68 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 68 D C 1.548 177.862 176.300 0.023 0.000 0.992 68 D CA 1.810 55.806 54.000 -0.007 0.000 0.833 68 D CB -0.425 40.364 40.800 -0.019 0.000 0.954 68 D HN 0.463 nan 8.370 nan 0.000 0.455 69 F N 1.113 120.968 119.950 -0.159 0.000 2.126 69 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 69 F C 1.926 177.747 175.800 0.035 0.000 1.096 69 F CA 1.178 59.108 58.000 -0.116 0.000 1.255 69 F CB -0.322 38.546 39.000 -0.219 0.000 0.997 69 F HN -0.194 nan 8.300 nan 0.000 0.479 70 F N 0.751 120.686 119.950 -0.024 0.000 2.293 70 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 70 F C 2.913 178.650 175.800 -0.104 0.000 1.086 70 F CA 0.882 58.815 58.000 -0.112 0.000 1.375 70 F CB -1.929 37.122 39.000 0.084 0.000 1.045 70 F HN 0.164 nan 8.300 nan 0.000 0.516 71 S N -0.775 114.991 115.700 0.110 0.000 2.474 71 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 71 S C 1.716 176.314 174.600 -0.004 0.000 0.997 71 S CA 1.135 59.371 58.200 0.059 0.000 0.949 71 S CB -0.655 62.575 63.200 0.049 0.000 0.766 71 S HN 0.379 nan 8.310 nan 0.000 0.517 72 S N -0.097 115.560 115.700 -0.071 0.000 2.604 72 S HA 0.257 4.726 4.470 -0.000 0.000 0.235 72 S C 0.957 175.478 174.600 -0.131 0.000 1.043 72 S CA -0.018 58.133 58.200 -0.082 0.000 0.997 72 S CB -1.026 62.138 63.200 -0.060 0.000 0.956 72 S HN 0.807 nan 8.310 nan 0.000 0.535 73 C N 2.366 121.523 119.300 -0.239 0.000 2.470 73 C HA 0.837 5.296 4.460 -0.000 0.000 0.350 73 C C 0.054 174.984 174.990 -0.100 0.000 1.341 73 C CA -0.734 58.147 59.018 -0.228 0.000 2.440 73 C CB 0.414 27.897 27.740 -0.430 0.000 2.295 73 C HN 0.740 nan 8.230 nan 0.000 0.645 74 E N -0.713 119.452 120.200 -0.058 0.000 2.408 74 E HA 0.462 4.811 4.350 -0.000 0.000 0.275 74 E C -1.086 175.511 176.600 -0.005 0.000 0.935 74 E CA -0.976 55.410 56.400 -0.025 0.000 0.775 74 E CB 1.010 30.699 29.700 -0.017 0.000 1.277 74 E HN 0.709 nan 8.360 nan 0.000 0.455 75 K N -0.942 119.459 120.400 0.001 0.000 3.117 75 K HA -0.168 4.152 4.320 -0.000 0.000 0.269 75 K C -0.896 175.721 176.600 0.027 0.000 1.098 75 K CA 0.766 57.060 56.287 0.012 0.000 0.785 75 K CB -1.935 30.573 32.500 0.014 0.000 1.242 75 K HN 0.632 nan 8.250 nan 0.000 0.491 76 A N -0.132 122.701 122.820 0.022 0.000 2.384 76 A HA 0.700 5.020 4.320 -0.000 0.000 0.312 76 A C -0.383 177.232 177.584 0.052 0.000 1.113 76 A CA -0.597 51.463 52.037 0.038 0.000 0.779 76 A CB 1.475 20.482 19.000 0.011 0.000 1.307 76 A HN 0.336 nan 8.150 nan 0.000 0.436 77 C N 1.700 121.069 119.300 0.114 0.000 2.301 77 C HA 0.614 5.073 4.460 -0.000 0.000 0.323 77 C C -0.222 174.903 174.990 0.224 0.000 1.265 77 C CA -0.330 58.810 59.018 0.205 0.000 1.503 77 C CB -1.119 26.777 27.740 0.261 0.000 2.195 77 C HN 0.596 nan 8.230 nan 0.000 0.477 78 I N 3.356 124.008 120.570 0.138 0.000 2.378 78 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 78 I C 0.401 176.577 176.117 0.100 0.000 0.992 78 I CA -0.110 61.150 61.300 -0.067 0.000 1.154 78 I CB 1.373 39.063 38.000 -0.517 0.000 1.315 78 I HN 0.685 nan 8.210 nan 0.000 0.448 79 A N 4.377 127.245 122.820 0.080 0.000 2.312 79 A HA 0.838 5.158 4.320 -0.000 0.000 0.326 79 A C -0.040 177.524 177.584 -0.033 0.000 1.172 79 A CA -0.406 51.702 52.037 0.117 0.000 0.821 79 A CB 1.057 20.173 19.000 0.192 0.000 1.166 79 A HN 0.739 nan 8.150 nan 0.000 0.493 80 T N -0.529 114.009 114.554 -0.026 0.000 2.916 80 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 80 T C 0.389 175.140 174.700 0.086 0.000 1.055 80 T CA -0.056 61.954 62.100 -0.150 0.000 1.009 80 T CB 1.440 70.079 68.868 -0.381 0.000 1.118 80 T HN 1.248 nan 8.240 nan 0.000 0.497 81 G N -0.294 108.631 108.800 0.207 0.000 2.572 81 G HA2 0.449 4.409 3.960 -0.000 0.000 0.261 81 G HA3 0.449 4.409 3.960 -0.000 0.000 0.261 81 G C 1.156 176.242 174.900 0.309 0.000 1.197 81 G CA -0.412 44.855 45.100 0.279 0.000 0.870 81 G HN 1.118 nan 8.290 nan 0.000 0.548 82 G N -0.115 108.808 108.800 0.204 0.000 2.469 82 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.220 82 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.220 82 G C 1.477 176.594 174.900 0.361 0.000 1.136 82 G CA 1.308 46.553 45.100 0.241 0.000 0.759 82 G HN 1.010 nan 8.290 nan 0.000 0.562 83 G N -0.679 108.306 108.800 0.309 0.000 3.141 83 G HA2 0.173 4.133 3.960 -0.000 0.000 0.218 83 G HA3 0.173 4.133 3.960 -0.000 0.000 0.218 83 G C 1.134 176.212 174.900 0.298 0.000 1.170 83 G CA -0.174 45.090 45.100 0.274 0.000 0.769 83 G HN 0.318 nan 8.290 nan 0.000 0.546 84 F N 0.530 120.618 119.950 0.230 0.000 2.293 84 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 84 F C 2.354 178.247 175.800 0.154 0.000 1.086 84 F CA 0.746 58.865 58.000 0.198 0.000 1.375 84 F CB 0.236 39.376 39.000 0.233 0.000 1.045 84 F HN 0.054 nan 8.300 nan 0.000 0.516 85 V N 0.859 120.963 119.914 0.317 0.000 2.688 85 V HA -0.293 3.826 4.120 -0.000 0.000 0.256 85 V C 1.677 177.775 176.094 0.008 0.000 1.084 85 V CA 2.132 64.534 62.300 0.171 0.000 1.103 85 V CB -0.650 31.237 31.823 0.106 0.000 0.688 85 V HN 0.376 nan 8.190 nan 0.000 0.480 86 N N 0.491 119.173 118.700 -0.030 0.000 2.467 86 N HA 0.012 4.752 4.740 -0.000 0.000 0.184 86 N C 0.684 176.123 175.510 -0.119 0.000 1.106 86 N CA 0.900 53.908 53.050 -0.068 0.000 0.892 86 N CB -0.134 38.331 38.487 -0.038 0.000 0.969 86 N HN 0.602 nan 8.380 nan 0.000 0.454 87 V N -1.060 118.725 119.914 -0.215 0.000 3.139 87 V HA 0.066 4.186 4.120 -0.000 0.000 0.307 87 V C 1.410 177.419 176.094 -0.142 0.000 1.095 87 V CA -0.073 62.069 62.300 -0.264 0.000 1.160 87 V CB 0.771 32.298 31.823 -0.493 0.000 1.003 87 V HN -0.038 nan 8.190 nan 0.000 0.489 88 S N 2.082 117.712 115.700 -0.117 0.000 2.428 88 S HA 0.009 4.478 4.470 -0.000 0.000 0.230 88 S C 0.812 175.387 174.600 -0.043 0.000 1.014 88 S CA 1.642 59.800 58.200 -0.070 0.000 0.957 88 S CB -0.479 62.683 63.200 -0.063 0.000 0.784 88 S HN 0.968 nan 8.310 nan 0.000 0.499 89 N N 0.420 119.101 118.700 -0.032 0.000 2.646 89 N HA 0.306 5.046 4.740 -0.000 0.000 0.303 89 N C 0.256 175.790 175.510 0.040 0.000 1.921 89 N CA -0.107 52.945 53.050 0.002 0.000 0.872 89 N CB 0.792 39.281 38.487 0.003 0.000 1.327 89 N HN 0.009 nan 8.380 nan 0.000 0.492 90 L N 1.365 122.616 121.223 0.046 0.000 2.079 90 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 90 L C 2.436 179.369 176.870 0.106 0.000 1.081 90 L CA 1.836 56.747 54.840 0.118 0.000 0.752 90 L CB -0.146 41.986 42.059 0.122 0.000 0.896 90 L HN 0.409 nan 8.230 nan 0.000 0.433 91 E N -0.005 120.230 120.200 0.059 0.000 2.209 91 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 91 E C 1.690 178.324 176.600 0.058 0.000 0.993 91 E CA 1.476 57.904 56.400 0.046 0.000 0.819 91 E CB -0.511 29.205 29.700 0.027 0.000 0.745 91 E HN 0.583 nan 8.360 nan 0.000 0.477 92 K N 0.396 120.834 120.400 0.064 0.000 2.432 92 K HA 0.141 4.460 4.320 -0.000 0.000 0.196 92 K C 2.022 178.674 176.600 0.088 0.000 1.038 92 K CA 0.694 57.019 56.287 0.063 0.000 0.986 92 K CB 0.056 32.586 32.500 0.050 0.000 0.782 92 K HN 0.200 nan 8.250 nan 0.000 0.485 93 A N 1.468 124.366 122.820 0.129 0.000 2.067 93 A HA 0.179 4.498 4.320 -0.000 0.000 0.217 93 A C 1.013 178.656 177.584 0.097 0.000 1.156 93 A CA 1.230 53.371 52.037 0.173 0.000 0.683 93 A CB -0.018 19.158 19.000 0.294 0.000 0.808 93 A HN 0.398 nan 8.150 nan 0.000 0.455 94 G N -2.258 106.591 108.800 0.081 0.000 2.340 94 G HA2 0.254 4.214 3.960 -0.000 0.000 0.282 94 G HA3 0.254 4.214 3.960 -0.000 0.000 0.282 94 G C -0.791 174.171 174.900 0.103 0.000 1.312 94 G CA -0.462 44.687 45.100 0.081 0.000 0.942 94 G HN 0.609 nan 8.290 nan 0.000 0.495 95 F N 1.382 121.312 119.950 -0.034 0.000 2.494 95 F HA 0.503 5.030 4.527 -0.001 0.000 0.369 95 F C 0.995 176.753 175.800 -0.070 0.000 1.098 95 F CA -0.478 57.499 58.000 -0.039 0.000 1.154 95 F CB 0.272 39.240 39.000 -0.054 0.000 1.103 95 F HN 0.569 nan 8.300 nan 0.000 0.549 96 C N 8.933 127.990 119.300 -0.405 0.000 2.325 96 C HA 0.584 5.044 4.460 -0.000 0.000 0.347 96 C C 0.021 174.790 174.990 -0.369 0.000 1.263 96 C CA -0.837 58.006 59.018 -0.291 0.000 1.806 96 C CB -1.430 26.224 27.740 -0.143 0.000 2.405 96 C HN 0.713 nan 8.230 nan 0.000 0.537 97 I N 7.249 127.657 120.570 -0.271 0.000 2.355 97 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 97 I C -0.732 175.399 176.117 0.023 0.000 0.999 97 I CA -0.563 60.656 61.300 -0.135 0.000 1.163 97 I CB 0.933 38.827 38.000 -0.177 0.000 1.316 97 I HN 0.617 nan 8.210 nan 0.000 0.454 98 Y N 8.012 128.240 120.300 -0.119 0.000 2.425 98 Y HA 0.404 4.954 4.550 0.000 0.000 0.347 98 Y C -0.668 175.174 175.900 -0.097 0.000 0.976 98 Y CA -1.184 56.858 58.100 -0.097 0.000 1.190 98 Y CB 0.519 38.923 38.460 -0.093 0.000 1.136 98 Y HN 0.372 nan 8.280 nan 0.000 0.517 99 L N 7.856 129.095 121.223 0.026 0.000 2.342 99 L HA 0.314 4.654 4.340 -0.000 0.000 0.285 99 L C 0.070 176.706 176.870 -0.389 0.000 1.095 99 L CA -0.193 54.565 54.840 -0.136 0.000 0.843 99 L CB 0.361 42.447 42.059 0.045 0.000 1.201 99 L HN 0.540 nan 8.230 nan 0.000 0.445 100 K N 3.485 123.513 120.400 -0.619 0.000 2.221 100 K HA 0.842 5.162 4.320 -0.000 0.000 0.258 100 K C -1.074 175.346 176.600 -0.301 0.000 0.944 100 K CA -0.377 55.484 56.287 -0.710 0.000 0.823 100 K CB 1.916 33.828 32.500 -0.980 0.000 1.113 100 K HN 0.663 nan 8.250 nan 0.000 0.431 101 A N 2.879 125.633 122.820 -0.110 0.000 2.610 101 A HA 0.330 4.650 4.320 -0.000 0.000 0.291 101 A C -1.742 175.920 177.584 0.130 0.000 1.086 101 A CA -0.982 51.012 52.037 -0.073 0.000 0.677 101 A CB 0.940 19.878 19.000 -0.105 0.000 1.278 101 A HN 0.934 nan 8.150 nan 0.000 0.414 102 D N -0.492 119.959 120.400 0.085 0.000 2.357 102 D HA 0.300 4.940 4.640 -0.000 0.000 0.242 102 D C 0.651 176.980 176.300 0.048 0.000 1.153 102 D CA -0.369 53.725 54.000 0.156 0.000 0.918 102 D CB 0.301 41.162 40.800 0.101 0.000 1.181 102 D HN 0.402 nan 8.370 nan 0.000 0.435 103 F N 0.417 120.129 119.950 -0.397 0.000 2.126 103 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 103 F C 1.919 177.609 175.800 -0.184 0.000 1.096 103 F CA 1.618 59.232 58.000 -0.644 0.000 1.255 103 F CB -0.112 38.281 39.000 -1.011 0.000 0.997 103 F HN 0.462 nan 8.300 nan 0.000 0.479 104 E N -1.379 118.762 120.200 -0.099 0.000 2.150 104 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 104 E C 1.956 178.505 176.600 -0.085 0.000 0.985 104 E CA 1.351 57.692 56.400 -0.098 0.000 0.814 104 E CB -0.503 29.215 29.700 0.031 0.000 0.752 104 E HN 0.616 nan 8.360 nan 0.000 0.466 105 Y N 1.161 121.385 120.300 -0.128 0.000 2.220 105 Y HA -0.116 4.433 4.550 -0.001 0.000 0.291 105 Y C 1.988 177.828 175.900 -0.100 0.000 1.129 105 Y CA 1.158 59.207 58.100 -0.084 0.000 1.161 105 Y CB -0.014 38.421 38.460 -0.043 0.000 0.997 105 Y HN -0.086 nan 8.280 nan 0.000 0.522 106 L N 0.785 122.040 121.223 0.053 0.000 2.156 106 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 106 L C 2.418 179.222 176.870 -0.110 0.000 1.095 106 L CA 1.670 56.522 54.840 0.020 0.000 0.770 106 L CB -0.560 41.578 42.059 0.132 0.000 0.914 106 L HN 0.225 nan 8.230 nan 0.000 0.439 107 K N 1.556 121.775 120.400 -0.301 0.000 2.365 107 K HA -0.148 4.172 4.320 -0.000 0.000 0.199 107 K C 1.641 178.208 176.600 -0.056 0.000 1.045 107 K CA 1.061 57.231 56.287 -0.195 0.000 0.962 107 K CB -0.128 32.074 32.500 -0.497 0.000 0.759 107 K HN 0.366 nan 8.250 nan 0.000 0.469 108 K N 1.382 121.705 120.400 -0.128 0.000 2.417 108 K HA 0.068 4.387 4.320 -0.000 0.000 0.196 108 K C 0.039 176.585 176.600 -0.091 0.000 1.023 108 K CA -0.487 55.741 56.287 -0.098 0.000 1.122 108 K CB 0.099 32.518 32.500 -0.134 0.000 0.850 108 K HN 0.204 nan 8.250 nan 0.000 0.521 109 R N 0.683 121.136 120.500 -0.078 0.000 2.799 109 R HA 0.603 4.943 4.340 -0.000 0.000 0.270 109 R C -1.266 175.022 176.300 -0.021 0.000 1.010 109 R CA -1.104 54.954 56.100 -0.069 0.000 0.916 109 R CB 1.226 31.453 30.300 -0.122 0.000 1.228 109 R HN 0.147 nan 8.270 nan 0.000 0.469 110 L N -1.634 119.572 121.223 -0.028 0.000 2.465 110 L HA 0.640 4.980 4.340 -0.000 0.000 0.257 110 L C -1.498 175.357 176.870 -0.025 0.000 0.988 110 L CA -1.171 53.657 54.840 -0.019 0.000 0.827 110 L CB 2.706 44.755 42.059 -0.016 0.000 1.397 110 L HN 0.499 nan 8.230 nan 0.000 0.410 111 D N 1.342 121.731 120.400 -0.018 0.000 2.225 111 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 111 D C 0.313 176.607 176.300 -0.010 0.000 1.052 111 D CA -0.480 53.511 54.000 -0.016 0.000 0.909 111 D CB 2.749 43.542 40.800 -0.012 0.000 1.186 111 D HN 0.705 nan 8.370 nan 0.000 0.431 112 K N 1.246 121.640 120.400 -0.010 0.000 2.113 112 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 112 K C 1.214 177.825 176.600 0.019 0.000 1.047 112 K CA 1.481 57.768 56.287 -0.001 0.000 0.928 112 K CB 0.092 32.590 32.500 -0.003 0.000 0.716 112 K HN 0.511 nan 8.250 nan 0.000 0.446 113 D N -0.414 120.004 120.400 0.030 0.000 2.350 113 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 113 D C 0.655 176.993 176.300 0.064 0.000 0.968 113 D CA 0.833 54.871 54.000 0.064 0.000 0.894 113 D CB 0.017 40.866 40.800 0.081 0.000 0.909 113 D HN 0.437 nan 8.370 nan 0.000 0.520 114 E N -0.337 119.882 120.200 0.032 0.000 2.474 114 E HA 0.044 4.393 4.350 -0.000 0.000 0.194 114 E C 1.656 178.260 176.600 0.006 0.000 1.041 114 E CA -0.323 56.086 56.400 0.016 0.000 0.874 114 E CB 0.197 29.889 29.700 -0.014 0.000 0.914 114 E HN 0.171 nan 8.360 nan 0.000 0.498 115 I N 1.418 121.994 120.570 0.010 0.000 2.264 115 I HA -0.276 3.893 4.170 -0.000 0.000 0.248 115 I C 2.375 178.500 176.117 0.013 0.000 1.111 115 I CA 1.596 62.896 61.300 0.000 0.000 1.382 115 I CB -0.416 37.584 38.000 0.001 0.000 1.060 115 I HN 0.040 nan 8.210 nan 0.000 0.418 116 S N -0.631 115.092 115.700 0.038 0.000 2.603 116 S HA 0.035 4.505 4.470 -0.000 0.000 0.220 116 S C 1.632 176.260 174.600 0.047 0.000 0.967 116 S CA 0.137 58.367 58.200 0.049 0.000 0.920 116 S CB -0.298 62.949 63.200 0.078 0.000 0.773 116 S HN 0.436 nan 8.310 nan 0.000 0.529 117 K N 0.876 121.292 120.400 0.026 0.000 2.242 117 K HA 0.183 4.503 4.320 -0.000 0.000 0.200 117 K C 0.980 177.551 176.600 -0.047 0.000 1.050 117 K CA 0.339 56.628 56.287 0.003 0.000 0.981 117 K CB 0.155 32.651 32.500 -0.006 0.000 0.795 117 K HN 0.428 nan 8.250 nan 0.000 0.477 118 R N 0.511 120.985 120.500 -0.043 0.000 2.756 118 R HA 0.320 4.659 4.340 -0.000 0.000 0.273 118 R C -3.380 172.920 176.300 0.000 0.000 1.030 118 R CA -1.634 54.438 56.100 -0.046 0.000 0.887 118 R CB -0.769 29.477 30.300 -0.090 0.000 1.274 118 R HN -0.268 nan 8.270 nan 0.000 0.461 119 P HA 0.095 nan 4.420 nan 0.000 0.269 119 P C 0.965 178.280 177.300 0.024 0.000 1.215 119 P CA -0.553 62.568 63.100 0.035 0.000 0.780 119 P CB 0.470 32.210 31.700 0.067 0.000 0.898 120 L N 1.981 123.144 121.223 -0.100 0.000 2.012 120 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 120 L C 0.728 177.355 176.870 -0.406 0.000 1.073 120 L CA 1.846 56.500 54.840 -0.310 0.000 0.748 120 L CB -0.796 40.925 42.059 -0.564 0.000 0.891 120 L HN 0.207 nan 8.230 nan 0.000 0.431 121 F N 0.599 120.522 119.950 -0.044 0.000 2.441 121 F HA 0.289 4.816 4.527 -0.001 0.000 0.337 121 F C -0.035 175.632 175.800 -0.222 0.000 1.182 121 F CA -1.582 56.294 58.000 -0.207 0.000 1.279 121 F CB -1.114 37.798 39.000 -0.148 0.000 1.614 121 F HN 0.037 nan 8.300 nan 0.000 0.574 122 Y N -1.827 118.546 120.300 0.122 0.000 2.385 122 Y HA 0.173 4.722 4.550 -0.001 0.000 0.346 122 Y C 0.684 176.658 175.900 0.123 0.000 1.270 122 Y CA -1.380 56.774 58.100 0.091 0.000 1.472 122 Y CB 0.290 38.781 38.460 0.052 0.000 1.354 122 Y HN 0.282 nan 8.280 nan 0.000 0.611 123 D N 1.428 121.980 120.400 0.253 0.000 2.382 123 D HA -0.026 4.614 4.640 -0.000 0.000 0.259 123 D C 0.346 176.827 176.300 0.303 0.000 1.224 123 D CA 0.245 54.354 54.000 0.183 0.000 0.894 123 D CB 0.706 41.590 40.800 0.142 0.000 1.127 123 D HN 0.847 nan 8.370 nan 0.000 0.487 124 E N 3.139 123.469 120.200 0.217 0.000 2.107 124 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 124 E C 1.837 178.595 176.600 0.264 0.000 0.982 124 E CA 0.420 57.031 56.400 0.351 0.000 0.809 124 E CB 0.315 30.162 29.700 0.245 0.000 0.756 124 E HN 0.574 nan 8.360 nan 0.000 0.459 125 I N 1.409 122.062 120.570 0.138 0.000 2.142 125 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 125 I C 2.138 178.282 176.117 0.045 0.000 1.078 125 I CA 1.306 62.640 61.300 0.057 0.000 1.343 125 I CB -0.916 37.109 38.000 0.042 0.000 1.046 125 I HN 0.001 nan 8.210 nan 0.000 0.405 126 K N 1.073 121.529 120.400 0.094 0.000 2.057 126 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 126 K C 2.182 178.863 176.600 0.134 0.000 1.049 126 K CA 1.470 57.814 56.287 0.095 0.000 0.931 126 K CB -0.624 31.937 32.500 0.102 0.000 0.714 126 K HN 0.318 nan 8.250 nan 0.000 0.440 127 A N 1.422 124.390 122.820 0.245 0.000 1.902 127 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 127 A C 2.220 179.893 177.584 0.148 0.000 1.181 127 A CA 1.830 54.102 52.037 0.392 0.000 0.623 127 A CB -0.351 19.051 19.000 0.670 0.000 0.818 127 A HN 0.308 nan 8.150 nan 0.000 0.443 128 K N -0.104 120.096 120.400 -0.332 0.000 2.097 128 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 128 K C 2.150 178.559 176.600 -0.320 0.000 1.050 128 K CA 1.688 57.406 56.287 -0.947 0.000 0.938 128 K CB -0.155 31.722 32.500 -1.038 0.000 0.718 128 K HN 0.461 nan 8.250 nan 0.000 0.442 129 K N 0.440 120.760 120.400 -0.134 0.000 2.057 129 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 129 K C 2.091 178.694 176.600 0.004 0.000 1.049 129 K CA 1.174 57.432 56.287 -0.048 0.000 0.931 129 K CB -0.103 32.389 32.500 -0.013 0.000 0.714 129 K HN 0.079 nan 8.250 nan 0.000 0.440 130 L N 0.681 121.952 121.223 0.079 0.000 2.056 130 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 130 L C 2.177 179.143 176.870 0.160 0.000 1.078 130 L CA 1.640 56.578 54.840 0.164 0.000 0.749 130 L CB -0.778 41.462 42.059 0.301 0.000 0.901 130 L HN 0.285 nan 8.230 nan 0.000 0.433 131 Y N 0.278 120.495 120.300 -0.138 0.000 2.097 131 Y HA -0.312 4.237 4.550 -0.000 0.000 0.282 131 Y C 2.414 178.180 175.900 -0.224 0.000 1.152 131 Y CA 2.206 59.999 58.100 -0.511 0.000 1.136 131 Y CB -0.330 37.635 38.460 -0.824 0.000 0.975 131 Y HN 0.315 nan 8.280 nan 0.000 0.498 132 N N 0.645 119.314 118.700 -0.051 0.000 2.166 132 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 132 N C 1.576 177.005 175.510 -0.135 0.000 1.019 132 N CA 1.793 54.785 53.050 -0.097 0.000 0.856 132 N CB -0.318 38.158 38.487 -0.018 0.000 0.993 132 N HN 0.627 nan 8.380 nan 0.000 0.426 133 E N 0.370 120.511 120.200 -0.098 0.000 2.150 133 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 133 E C 1.712 178.211 176.600 -0.169 0.000 0.985 133 E CA 0.657 56.997 56.400 -0.099 0.000 0.814 133 E CB 0.036 29.706 29.700 -0.050 0.000 0.752 133 E HN 0.312 nan 8.360 nan 0.000 0.466 134 R N 0.249 120.608 120.500 -0.235 0.000 2.246 134 R HA 0.105 4.444 4.340 -0.000 0.000 0.199 134 R C 2.226 178.172 176.300 -0.589 0.000 0.984 134 R CA 0.077 55.906 56.100 -0.451 0.000 1.015 134 R CB 0.049 30.058 30.300 -0.485 0.000 0.930 134 R HN 0.149 nan 8.270 nan 0.000 0.475 135 L N 0.694 121.694 121.223 -0.372 0.000 2.042 135 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 135 L C 2.505 179.252 176.870 -0.204 0.000 1.076 135 L CA 1.827 56.529 54.840 -0.231 0.000 0.749 135 L CB -0.842 41.097 42.059 -0.201 0.000 0.893 135 L HN 0.272 nan 8.230 nan 0.000 0.432 136 S N -0.145 115.442 115.700 -0.188 0.000 2.382 136 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 136 S C 1.882 176.381 174.600 -0.168 0.000 1.027 136 S CA 1.100 59.217 58.200 -0.138 0.000 0.991 136 S CB -0.289 62.847 63.200 -0.107 0.000 0.823 136 S HN 0.413 nan 8.310 nan 0.000 0.469 137 K N 0.126 120.373 120.400 -0.255 0.000 2.031 137 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 137 K C 1.994 178.447 176.600 -0.245 0.000 1.049 137 K CA 1.454 57.590 56.287 -0.251 0.000 0.939 137 K CB -0.414 31.901 32.500 -0.308 0.000 0.717 137 K HN 0.352 nan 8.250 nan 0.000 0.438 138 Y N 1.928 122.023 120.300 -0.341 0.000 2.128 138 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 138 Y C 2.096 177.639 175.900 -0.594 0.000 1.154 138 Y CA 1.156 58.868 58.100 -0.647 0.000 1.149 138 Y CB -0.629 37.019 38.460 -1.353 0.000 0.976 138 Y HN 0.161 nan 8.280 nan 0.000 0.505 139 E N -0.080 119.971 120.200 -0.249 0.000 2.051 139 E HA -0.287 4.062 4.350 -0.000 0.000 0.192 139 E C 2.173 178.752 176.600 -0.035 0.000 0.991 139 E CA 1.549 57.920 56.400 -0.049 0.000 0.799 139 E CB -0.275 29.436 29.700 0.017 0.000 0.748 139 E HN 0.709 nan 8.360 nan 0.000 0.449 140 Q N 1.024 120.788 119.800 -0.060 0.000 2.172 140 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 140 Q C 1.544 177.522 176.000 -0.037 0.000 0.964 140 Q CA 1.251 57.029 55.803 -0.042 0.000 0.855 140 Q CB -0.028 28.679 28.738 -0.051 0.000 0.918 140 Q HN 0.034 nan 8.270 nan 0.000 0.444 141 K N 0.435 120.807 120.400 -0.046 0.000 2.379 141 K HA 0.284 4.604 4.320 -0.000 0.000 0.194 141 K C 0.232 176.809 176.600 -0.038 0.000 1.031 141 K CA 0.228 56.497 56.287 -0.029 0.000 1.037 141 K CB 0.479 32.974 32.500 -0.008 0.000 0.824 141 K HN 0.266 nan 8.250 nan 0.000 0.516 142 A N 1.496 124.291 122.820 -0.040 0.000 2.425 142 A HA 0.093 4.413 4.320 -0.000 0.000 0.249 142 A C 0.188 177.708 177.584 -0.106 0.000 1.084 142 A CA -0.179 51.825 52.037 -0.054 0.000 0.781 142 A CB 0.129 19.149 19.000 0.034 0.000 1.019 142 A HN 0.254 nan 8.150 nan 0.000 0.490 143 N N -0.432 118.112 118.700 -0.261 0.000 2.388 143 N HA 0.210 4.950 4.740 -0.000 0.000 0.176 143 N C -0.737 174.681 175.510 -0.153 0.000 1.062 143 N CA 0.521 53.365 53.050 -0.342 0.000 0.895 143 N CB 0.394 38.342 38.487 -0.899 0.000 1.018 143 N HN 0.611 nan 8.380 nan 0.000 0.456 144 F N 0.954 120.711 119.950 -0.322 0.000 2.588 144 F HA 0.486 5.012 4.527 -0.001 0.000 0.318 144 F C -1.817 173.969 175.800 -0.024 0.000 1.155 144 F CA -1.257 56.688 58.000 -0.091 0.000 0.967 144 F CB 1.039 40.055 39.000 0.027 0.000 1.236 144 F HN -0.255 nan 8.300 nan 0.000 0.455 145 I N 7.023 127.253 120.570 -0.566 0.000 2.321 145 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 145 I C -1.259 174.304 176.117 -0.924 0.000 0.998 145 I CA -0.954 60.033 61.300 -0.522 0.000 1.227 145 I CB 1.617 39.499 38.000 -0.196 0.000 1.368 145 I HN 0.460 nan 8.210 nan 0.000 0.466 146 L N 8.087 128.871 121.223 -0.732 0.000 2.353 146 L HA 0.407 4.747 4.340 -0.000 0.000 0.270 146 L C -0.231 176.428 176.870 -0.353 0.000 1.003 146 L CA -0.201 54.312 54.840 -0.544 0.000 0.862 146 L CB 0.917 42.787 42.059 -0.316 0.000 1.221 146 L HN 0.483 nan 8.230 nan 0.000 0.430 147 N N 4.652 123.178 118.700 -0.290 0.000 2.452 147 N HA 0.056 4.795 4.740 -0.000 0.000 0.266 147 N C 0.988 176.381 175.510 -0.195 0.000 1.209 147 N CA 0.139 53.038 53.050 -0.252 0.000 0.929 147 N CB 0.829 39.195 38.487 -0.201 0.000 1.063 147 N HN 0.826 nan 8.380 nan 0.000 0.472 148 I N -0.289 120.156 120.570 -0.207 0.000 3.883 148 I HA 0.251 4.421 4.170 -0.000 0.000 0.326 148 I C 0.009 176.007 176.117 -0.198 0.000 1.283 148 I CA -0.266 60.950 61.300 -0.140 0.000 1.161 148 I CB 0.014 37.972 38.000 -0.070 0.000 1.012 148 I HN 0.261 nan 8.210 nan 0.000 0.421 149 E N 2.653 122.620 120.200 -0.388 0.000 2.415 149 E HA 0.041 4.391 4.350 -0.000 0.000 0.263 149 E C -0.298 176.195 176.600 -0.179 0.000 0.995 149 E CA 0.181 56.223 56.400 -0.596 0.000 0.915 149 E CB 0.067 29.309 29.700 -0.762 0.000 0.951 149 E HN 0.469 nan 8.360 nan 0.000 0.449 150 N N 1.976 120.695 118.700 0.033 0.000 2.725 150 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 150 N C -1.251 174.281 175.510 0.038 0.000 1.103 150 N CA 0.726 53.825 53.050 0.082 0.000 0.707 150 N CB -0.722 37.797 38.487 0.054 0.000 1.043 150 N HN 0.375 nan 8.380 nan 0.000 0.553 151 K N 0.571 120.991 120.400 0.033 0.000 2.345 151 K HA 0.314 4.634 4.320 -0.000 0.000 0.255 151 K C -0.185 176.433 176.600 0.029 0.000 0.934 151 K CA -0.955 55.344 56.287 0.020 0.000 0.801 151 K CB 1.190 33.692 32.500 0.004 0.000 1.137 151 K HN 0.204 nan 8.250 nan 0.000 0.424 152 N N 1.618 120.329 118.700 0.020 0.000 2.379 152 N HA 0.066 4.806 4.740 -0.000 0.000 0.260 152 N C 0.854 176.367 175.510 0.004 0.000 1.254 152 N CA -0.459 52.598 53.050 0.011 0.000 0.958 152 N CB 0.601 39.092 38.487 0.006 0.000 1.208 152 N HN 0.649 nan 8.380 nan 0.000 0.532 153 I N -0.726 119.838 120.570 -0.010 0.000 2.264 153 I HA -0.295 3.874 4.170 -0.000 0.000 0.248 153 I C 0.784 176.892 176.117 -0.014 0.000 1.111 153 I CA 1.660 62.946 61.300 -0.023 0.000 1.382 153 I CB -0.127 37.846 38.000 -0.045 0.000 1.060 153 I HN 0.470 nan 8.210 nan 0.000 0.418 154 D N 0.616 121.010 120.400 -0.010 0.000 2.117 154 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 154 D C 2.016 178.320 176.300 0.007 0.000 0.987 154 D CA 1.439 55.436 54.000 -0.005 0.000 0.829 154 D CB -0.214 40.583 40.800 -0.006 0.000 0.961 154 D HN 0.552 nan 8.370 nan 0.000 0.460 155 E N 0.454 120.661 120.200 0.012 0.000 2.077 155 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 155 E C 2.457 179.079 176.600 0.037 0.000 0.989 155 E CA 0.457 56.870 56.400 0.021 0.000 0.800 155 E CB -0.063 29.648 29.700 0.019 0.000 0.746 155 E HN 0.256 nan 8.360 nan 0.000 0.452 156 L N 0.653 121.899 121.223 0.038 0.000 2.046 156 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 156 L C 2.487 179.408 176.870 0.086 0.000 1.077 156 L CA 0.902 55.782 54.840 0.067 0.000 0.747 156 L CB -0.426 41.662 42.059 0.048 0.000 0.896 156 L HN 0.160 nan 8.230 nan 0.000 0.432 157 L N -0.947 120.306 121.223 0.050 0.000 2.046 157 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 157 L C 2.872 179.770 176.870 0.046 0.000 1.077 157 L CA 1.355 56.225 54.840 0.049 0.000 0.747 157 L CB -0.587 41.480 42.059 0.014 0.000 0.896 157 L HN 0.269 nan 8.230 nan 0.000 0.432 158 S N -0.296 115.424 115.700 0.034 0.000 2.368 158 S HA -0.211 4.258 4.470 -0.000 0.000 0.225 158 S C 1.864 176.482 174.600 0.029 0.000 1.030 158 S CA 1.470 59.684 58.200 0.023 0.000 0.999 158 S CB -0.105 63.106 63.200 0.019 0.000 0.844 158 S HN 0.428 nan 8.310 nan 0.000 0.459 159 E N 0.231 120.469 120.200 0.063 0.000 2.077 159 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 159 E C 2.084 178.711 176.600 0.045 0.000 0.989 159 E CA 1.423 57.875 56.400 0.086 0.000 0.800 159 E CB -0.243 29.565 29.700 0.180 0.000 0.746 159 E HN 0.584 nan 8.360 nan 0.000 0.452 160 I N 1.159 121.790 120.570 0.102 0.000 2.202 160 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 160 I C 2.379 178.476 176.117 -0.033 0.000 1.091 160 I CA 1.129 62.474 61.300 0.075 0.000 1.368 160 I CB -0.174 37.950 38.000 0.206 0.000 1.058 160 I HN -0.000 nan 8.210 nan 0.000 0.410 161 K N 0.485 120.880 120.400 -0.009 0.000 2.063 161 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 161 K C 2.431 178.982 176.600 -0.082 0.000 1.048 161 K CA 1.518 57.781 56.287 -0.040 0.000 0.928 161 K CB -0.219 32.269 32.500 -0.019 0.000 0.713 161 K HN 0.031 nan 8.250 nan 0.000 0.442 162 K N 0.856 121.209 120.400 -0.078 0.000 2.063 162 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 162 K C 2.067 178.571 176.600 -0.160 0.000 1.048 162 K CA 1.322 57.552 56.287 -0.095 0.000 0.928 162 K CB -0.570 31.891 32.500 -0.066 0.000 0.713 162 K HN 0.104 nan 8.250 nan 0.000 0.442 163 V N 0.884 120.648 119.914 -0.251 0.000 2.515 163 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 163 V C 2.265 178.158 176.094 -0.335 0.000 1.058 163 V CA 1.959 64.034 62.300 -0.375 0.000 1.064 163 V CB -0.448 30.921 31.823 -0.757 0.000 0.675 163 V HN 0.408 nan 8.190 nan 0.000 0.461 164 I N 0.303 120.698 120.570 -0.292 0.000 2.226 164 I HA -0.172 3.997 4.170 -0.000 0.000 0.245 164 I C 1.686 177.660 176.117 -0.238 0.000 1.100 164 I CA 0.861 61.974 61.300 -0.312 0.000 1.374 164 I CB -0.353 37.519 38.000 -0.215 0.000 1.057 164 I HN 0.426 nan 8.210 nan 0.000 0.413 165 K N 0.000 120.300 120.400 -0.167 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 165 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543