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 1ytl_1_C DATA FIRST_RESID 18 DATA SEQUENCE MATLLEKGKP VANMIKKAKR PLLIVGPDMT DEMFERVKKF VEKDITVVAT DATA SEQUENCE GSAITRFIDA GLGEKVNYAV LHELTQFLLD PDWKGFDGQG NYDLVLMLGS DATA SEQUENCE IYYHGSQMLA AIKNFAPHIR ALAIDRYYHP NADMSFGNLW KKEEDYLKLL DATA SEQUENCE DEILAEL 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.377 176.300 0.128 0.000 1.140 18 M CA 0.000 55.363 55.300 0.105 0.000 0.988 18 M CB 0.000 32.699 32.600 0.164 0.000 1.302 19 A N 2.753 125.638 122.820 0.109 0.000 2.591 19 A HA 0.280 4.638 4.320 0.062 0.000 0.244 19 A C 0.118 177.843 177.584 0.235 0.000 1.031 19 A CA 0.782 52.880 52.037 0.101 0.000 0.767 19 A CB -0.496 18.471 19.000 -0.055 0.000 0.942 19 A HN 0.729 nan 8.150 nan 0.000 0.514 20 T N 3.345 117.992 114.554 0.154 0.000 2.928 20 T HA 0.204 4.591 4.350 0.062 0.000 0.305 20 T C 0.420 175.250 174.700 0.217 0.000 1.035 20 T CA 0.070 62.263 62.100 0.155 0.000 1.145 20 T CB 0.109 69.037 68.868 0.101 0.000 0.963 20 T HN 0.559 nan 8.240 nan 0.000 0.545 21 L N 5.075 126.419 121.223 0.201 0.000 2.477 21 L HA 0.281 4.658 4.340 0.062 0.000 0.272 21 L C -0.531 176.460 176.870 0.200 0.000 1.157 21 L CA 0.303 55.273 54.840 0.216 0.000 0.889 21 L CB -0.175 41.948 42.059 0.107 0.000 1.158 21 L HN 0.534 nan 8.230 nan 0.000 0.473 22 L N 6.211 127.601 121.223 0.279 0.000 2.276 22 L HA 0.323 4.700 4.340 0.062 0.000 0.286 22 L C 0.743 177.790 176.870 0.295 0.000 1.061 22 L CA 0.030 55.055 54.840 0.310 0.000 0.807 22 L CB 0.905 43.215 42.059 0.419 0.000 1.177 22 L HN 0.700 nan 8.230 nan 0.000 0.429 23 E N 2.184 122.489 120.200 0.173 0.000 2.583 23 E HA 0.194 4.581 4.350 0.062 0.000 0.213 23 E C -0.609 176.007 176.600 0.027 0.000 0.989 23 E CA -0.137 56.305 56.400 0.070 0.000 0.991 23 E CB 0.815 30.542 29.700 0.045 0.000 1.040 23 E HN 0.293 nan 8.360 nan 0.000 0.481 24 K N -0.494 119.962 120.400 0.093 0.000 2.532 24 K HA 0.324 4.681 4.320 0.062 0.000 0.265 24 K C 0.464 177.164 176.600 0.168 0.000 0.948 24 K CA -0.605 55.725 56.287 0.072 0.000 0.842 24 K CB 1.645 34.184 32.500 0.065 0.000 1.392 24 K HN 0.061 nan 8.250 nan 0.000 0.436 25 G N 0.752 109.633 108.800 0.134 0.000 2.492 25 G HA2 -0.148 3.849 3.960 0.062 0.000 0.214 25 G HA3 -0.148 3.849 3.960 0.062 0.000 0.214 25 G C 1.312 176.309 174.900 0.161 0.000 1.147 25 G CA 0.439 45.669 45.100 0.217 0.000 0.809 25 G HN 0.587 nan 8.290 nan 0.000 0.533 26 K N 1.011 121.473 120.400 0.103 0.000 2.044 26 K HA -0.122 4.235 4.320 0.062 0.000 0.210 26 K C -0.218 176.434 176.600 0.087 0.000 1.049 26 K CA 1.625 57.960 56.287 0.081 0.000 0.927 26 K CB -0.549 31.983 32.500 0.055 0.000 0.713 26 K HN 0.214 nan 8.250 nan 0.000 0.443 27 P HA -0.159 nan 4.420 nan 0.000 0.216 27 P C 1.298 178.651 177.300 0.088 0.000 1.150 27 P CA 1.023 64.175 63.100 0.086 0.000 0.837 27 P CB 0.077 31.832 31.700 0.092 0.000 0.786 28 V N 0.236 120.219 119.914 0.115 0.000 2.295 28 V HA -0.263 3.894 4.120 0.062 0.000 0.246 28 V C 2.502 178.654 176.094 0.097 0.000 1.049 28 V CA 2.259 64.617 62.300 0.098 0.000 1.024 28 V CB -1.766 30.126 31.823 0.114 0.000 0.648 28 V HN 0.109 nan 8.190 nan 0.000 0.447 29 A N 0.527 123.416 122.820 0.114 0.000 1.908 29 A HA -0.274 4.083 4.320 0.062 0.000 0.218 29 A C 2.068 179.696 177.584 0.074 0.000 1.181 29 A CA 2.239 54.337 52.037 0.102 0.000 0.627 29 A CB -0.778 18.274 19.000 0.087 0.000 0.818 29 A HN 0.599 nan 8.150 nan 0.000 0.445 30 N N -0.181 118.558 118.700 0.065 0.000 2.061 30 N HA -0.180 4.597 4.740 0.062 0.000 0.193 30 N C 1.753 177.292 175.510 0.047 0.000 1.030 30 N CA 2.046 55.126 53.050 0.051 0.000 0.856 30 N CB -0.519 37.996 38.487 0.047 0.000 1.023 30 N HN 0.598 nan 8.380 nan 0.000 0.424 31 M N 0.174 119.803 119.600 0.049 0.000 2.117 31 M HA -0.056 4.461 4.480 0.062 0.000 0.262 31 M C 2.043 178.368 176.300 0.043 0.000 1.065 31 M CA 1.157 56.481 55.300 0.041 0.000 1.114 31 M CB -0.301 32.320 32.600 0.034 0.000 1.361 31 M HN 0.061 nan 8.290 nan 0.000 0.408 32 I N 0.175 120.775 120.570 0.051 0.000 2.163 32 I HA -0.323 3.884 4.170 0.062 0.000 0.243 32 I C 2.311 178.462 176.117 0.057 0.000 1.085 32 I CA 1.527 62.862 61.300 0.058 0.000 1.347 32 I CB -0.377 37.673 38.000 0.083 0.000 1.044 32 I HN 0.242 nan 8.210 nan 0.000 0.408 33 K N 0.487 120.920 120.400 0.054 0.000 2.097 33 K HA -0.168 4.189 4.320 0.062 0.000 0.205 33 K C 2.147 178.770 176.600 0.038 0.000 1.050 33 K CA 1.098 57.412 56.287 0.045 0.000 0.938 33 K CB -0.048 32.476 32.500 0.041 0.000 0.718 33 K HN 0.133 nan 8.250 nan 0.000 0.442 34 K N 0.413 120.835 120.400 0.037 0.000 2.296 34 K HA 0.090 4.447 4.320 0.062 0.000 0.200 34 K C 0.161 176.780 176.600 0.032 0.000 1.048 34 K CA 0.138 56.443 56.287 0.031 0.000 0.966 34 K CB 0.191 32.709 32.500 0.030 0.000 0.754 34 K HN 0.113 nan 8.250 nan 0.000 0.466 35 A N 1.661 124.505 122.820 0.039 0.000 2.483 35 A HA 0.037 4.394 4.320 0.062 0.000 0.238 35 A C 0.708 178.317 177.584 0.042 0.000 1.070 35 A CA -0.134 51.929 52.037 0.044 0.000 0.770 35 A CB 0.436 19.469 19.000 0.055 0.000 1.008 35 A HN 0.093 nan 8.150 nan 0.000 0.497 36 K N 1.019 121.441 120.400 0.036 0.000 2.062 36 K HA -0.020 4.337 4.320 0.062 0.000 0.205 36 K C 0.397 177.017 176.600 0.033 0.000 1.051 36 K CA 1.395 57.696 56.287 0.023 0.000 0.941 36 K CB -0.054 32.449 32.500 0.004 0.000 0.719 36 K HN 0.711 nan 8.250 nan 0.000 0.440 37 R N 0.644 121.182 120.500 0.064 0.000 2.818 37 R HA 0.195 4.572 4.340 0.062 0.000 0.258 37 R C -2.665 173.787 176.300 0.253 0.000 1.797 37 R CA -1.151 55.023 56.100 0.122 0.000 1.532 37 R CB 1.891 32.191 30.300 -0.001 0.000 1.413 37 R HN 0.033 nan 8.270 nan 0.000 0.622 38 P HA 0.116 nan 4.420 nan 0.000 0.275 38 P C -0.912 176.451 177.300 0.104 0.000 1.228 38 P CA -0.498 62.682 63.100 0.134 0.000 0.786 38 P CB 1.335 33.080 31.700 0.075 0.000 0.927 39 L N 3.824 125.047 121.223 0.001 0.000 2.381 39 L HA 0.513 4.890 4.340 0.062 0.000 0.274 39 L C -1.349 175.435 176.870 -0.143 0.000 0.988 39 L CA -1.001 53.731 54.840 -0.181 0.000 0.824 39 L CB 1.695 43.514 42.059 -0.401 0.000 1.263 39 L HN 0.164 nan 8.230 nan 0.000 0.410 40 L N 6.311 127.437 121.223 -0.162 0.000 2.272 40 L HA 0.610 4.987 4.340 0.062 0.000 0.289 40 L C -0.986 175.795 176.870 -0.147 0.000 1.032 40 L CA 0.073 54.807 54.840 -0.176 0.000 0.810 40 L CB 0.909 42.829 42.059 -0.232 0.000 1.205 40 L HN 0.555 nan 8.230 nan 0.000 0.422 41 I N 6.040 126.538 120.570 -0.121 0.000 2.321 41 I HA 0.344 4.551 4.170 0.062 0.000 0.291 41 I C -0.696 175.398 176.117 -0.039 0.000 0.998 41 I CA -0.736 60.514 61.300 -0.082 0.000 1.227 41 I CB 1.575 39.531 38.000 -0.072 0.000 1.368 41 I HN 0.264 nan 8.210 nan 0.000 0.466 42 V N 6.112 126.037 119.914 0.018 0.000 2.334 42 V HA 0.505 4.662 4.120 0.062 0.000 0.281 42 V C 0.720 176.901 176.094 0.144 0.000 1.016 42 V CA -0.436 61.939 62.300 0.125 0.000 0.832 42 V CB 1.150 33.150 31.823 0.294 0.000 0.999 42 V HN 0.896 nan 8.190 nan 0.000 0.439 43 G N 5.135 114.006 108.800 0.118 0.000 2.522 43 G HA2 0.513 4.510 3.960 0.062 0.000 0.304 43 G HA3 0.513 4.510 3.960 0.062 0.000 0.304 43 G C -1.473 173.509 174.900 0.137 0.000 1.210 43 G CA -1.196 43.971 45.100 0.112 0.000 0.960 43 G HN 0.516 nan 8.290 nan 0.000 0.497 44 P HA -0.018 nan 4.420 nan 0.000 0.233 44 P C 0.275 177.634 177.300 0.099 0.000 1.167 44 P CA 0.687 63.844 63.100 0.095 0.000 0.770 44 P CB 0.356 32.105 31.700 0.082 0.000 0.837 45 D N 0.266 120.747 120.400 0.134 0.000 2.994 45 D HA 0.158 4.835 4.640 0.062 0.000 0.240 45 D C -0.258 176.146 176.300 0.172 0.000 1.195 45 D CA -0.067 54.026 54.000 0.155 0.000 0.957 45 D CB -1.007 39.913 40.800 0.199 0.000 1.105 45 D HN 0.058 nan 8.370 nan 0.000 0.477 46 M N 1.034 120.718 119.600 0.141 0.000 2.227 46 M HA 0.211 4.729 4.480 0.062 0.000 0.335 46 M C 0.593 176.973 176.300 0.134 0.000 1.053 46 M CA -0.749 54.651 55.300 0.167 0.000 0.973 46 M CB 1.893 34.593 32.600 0.167 0.000 1.623 46 M HN 0.080 nan 8.290 nan 0.000 0.434 47 T N -1.739 112.913 114.554 0.164 0.000 2.726 47 T HA 0.132 4.519 4.350 0.062 0.000 0.294 47 T C 0.672 175.456 174.700 0.140 0.000 1.013 47 T CA -0.587 61.594 62.100 0.136 0.000 0.996 47 T CB 0.746 69.705 68.868 0.151 0.000 1.016 47 T HN 0.561 nan 8.240 nan 0.000 0.529 48 D N 0.316 120.782 120.400 0.111 0.000 2.104 48 D HA -0.101 4.576 4.640 0.062 0.000 0.194 48 D C 2.137 178.527 176.300 0.150 0.000 0.994 48 D CA 1.175 55.251 54.000 0.126 0.000 0.830 48 D CB -0.147 40.705 40.800 0.086 0.000 0.959 48 D HN 0.604 nan 8.370 nan 0.000 0.452 49 E N 0.073 120.344 120.200 0.118 0.000 2.110 49 E HA -0.108 4.280 4.350 0.062 0.000 0.193 49 E C 2.260 178.925 176.600 0.108 0.000 0.988 49 E CA 0.459 56.916 56.400 0.095 0.000 0.804 49 E CB -0.284 29.462 29.700 0.076 0.000 0.745 49 E HN 0.409 nan 8.360 nan 0.000 0.458 50 M N -0.394 119.304 119.600 0.163 0.000 2.108 50 M HA -0.166 4.351 4.480 0.062 0.000 0.261 50 M C 2.142 178.560 176.300 0.196 0.000 1.066 50 M CA 1.260 56.675 55.300 0.193 0.000 1.107 50 M CB -0.338 32.431 32.600 0.282 0.000 1.356 50 M HN 0.026 nan 8.290 nan 0.000 0.406 51 F N 1.443 121.418 119.950 0.042 0.000 2.216 51 F HA -0.182 4.381 4.527 0.060 0.000 0.300 51 F C 2.249 178.042 175.800 -0.011 0.000 1.085 51 F CA 1.357 59.347 58.000 -0.017 0.000 1.326 51 F CB -0.223 38.730 39.000 -0.078 0.000 1.027 51 F HN 0.087 nan 8.300 nan 0.000 0.497 52 E N 0.365 120.531 120.200 -0.057 0.000 2.085 52 E HA -0.228 4.159 4.350 0.062 0.000 0.194 52 E C 2.305 178.819 176.600 -0.143 0.000 0.994 52 E CA 1.247 57.571 56.400 -0.127 0.000 0.801 52 E CB -0.360 29.318 29.700 -0.036 0.000 0.743 52 E HN 0.333 nan 8.360 nan 0.000 0.453 53 R N 0.203 120.669 120.500 -0.057 0.000 2.075 53 R HA -0.043 4.334 4.340 0.062 0.000 0.232 53 R C 2.516 178.861 176.300 0.075 0.000 1.126 53 R CA 0.621 56.706 56.100 -0.026 0.000 0.963 53 R CB -0.859 29.470 30.300 0.048 0.000 0.858 53 R HN 0.014 nan 8.270 nan 0.000 0.435 54 V N 1.390 121.372 119.914 0.113 0.000 2.332 54 V HA -0.300 3.857 4.120 0.062 0.000 0.248 54 V C 1.976 178.079 176.094 0.016 0.000 1.055 54 V CA 1.811 64.219 62.300 0.179 0.000 1.038 54 V CB -0.408 31.496 31.823 0.136 0.000 0.651 54 V HN 0.325 nan 8.190 nan 0.000 0.450 55 K N -0.140 120.072 120.400 -0.312 0.000 2.103 55 K HA -0.238 4.119 4.320 0.062 0.000 0.207 55 K C 2.254 178.793 176.600 -0.101 0.000 1.048 55 K CA 1.553 57.681 56.287 -0.265 0.000 0.930 55 K CB -0.195 32.058 32.500 -0.411 0.000 0.716 55 K HN 0.371 nan 8.250 nan 0.000 0.444 56 K N 0.165 120.489 120.400 -0.127 0.000 2.031 56 K HA -0.062 4.295 4.320 0.062 0.000 0.205 56 K C 1.801 178.314 176.600 -0.145 0.000 1.049 56 K CA 1.187 57.377 56.287 -0.161 0.000 0.939 56 K CB -0.209 32.138 32.500 -0.254 0.000 0.717 56 K HN -0.044 nan 8.250 nan 0.000 0.438 57 F N 0.710 120.647 119.950 -0.022 0.000 2.085 57 F HA -0.304 4.259 4.527 0.060 0.000 0.299 57 F C 2.181 177.986 175.800 0.007 0.000 1.096 57 F CA 1.282 59.283 58.000 0.002 0.000 1.227 57 F CB -1.002 38.011 39.000 0.020 0.000 0.983 57 F HN -0.198 nan 8.300 nan 0.000 0.482 58 V N -0.197 119.842 119.914 0.207 0.000 2.469 58 V HA -0.252 3.905 4.120 0.062 0.000 0.251 58 V C 2.032 178.168 176.094 0.070 0.000 1.064 58 V CA 1.897 64.274 62.300 0.127 0.000 1.066 58 V CB -0.554 31.355 31.823 0.143 0.000 0.667 58 V HN 0.299 nan 8.190 nan 0.000 0.461 59 E N -0.240 119.984 120.200 0.041 0.000 2.511 59 E HA 0.014 4.401 4.350 0.062 0.000 0.196 59 E C 0.744 177.354 176.600 0.016 0.000 1.066 59 E CA 0.233 56.641 56.400 0.014 0.000 0.871 59 E CB -0.004 29.688 29.700 -0.013 0.000 0.863 59 E HN 0.518 nan 8.360 nan 0.000 0.520 60 K N 0.847 121.272 120.400 0.042 0.000 2.109 60 K HA 0.109 4.466 4.320 0.062 0.000 0.243 60 K C 0.119 176.755 176.600 0.060 0.000 1.006 60 K CA -0.603 55.713 56.287 0.049 0.000 0.917 60 K CB 0.454 33.002 32.500 0.080 0.000 1.081 60 K HN -0.211 nan 8.250 nan 0.000 0.468 61 D N 1.539 121.972 120.400 0.055 0.000 2.662 61 D HA 0.158 4.835 4.640 0.062 0.000 0.228 61 D C -0.714 175.627 176.300 0.069 0.000 1.093 61 D CA 0.225 54.256 54.000 0.053 0.000 1.075 61 D CB -0.918 39.907 40.800 0.042 0.000 1.122 61 D HN 0.342 nan 8.370 nan 0.000 0.475 62 I N 0.144 120.757 120.570 0.072 0.000 2.752 62 I HA 0.240 4.447 4.170 0.062 0.000 0.295 62 I C -0.689 175.448 176.117 0.034 0.000 1.219 62 I CA -0.514 60.826 61.300 0.067 0.000 1.030 62 I CB 2.098 40.152 38.000 0.091 0.000 1.259 62 I HN -0.179 nan 8.210 nan 0.000 0.423 63 T N 5.723 120.285 114.554 0.013 0.000 2.856 63 T HA 0.473 4.860 4.350 0.062 0.000 0.292 63 T C -0.552 174.067 174.700 -0.134 0.000 0.980 63 T CA -0.307 61.766 62.100 -0.045 0.000 1.091 63 T CB 1.190 70.053 68.868 -0.007 0.000 0.936 63 T HN 0.274 nan 8.240 nan 0.000 0.503 64 V N 3.843 123.654 119.914 -0.171 0.000 2.448 64 V HA 0.576 4.733 4.120 0.062 0.000 0.295 64 V C -0.276 175.615 176.094 -0.338 0.000 1.025 64 V CA -0.804 61.373 62.300 -0.205 0.000 0.859 64 V CB 1.850 33.594 31.823 -0.132 0.000 0.988 64 V HN 0.648 nan 8.190 nan 0.000 0.431 65 V N 4.645 124.370 119.914 -0.315 0.000 2.487 65 V HA 0.888 5.045 4.120 0.062 0.000 0.298 65 V C 0.225 176.190 176.094 -0.215 0.000 1.028 65 V CA -0.290 61.790 62.300 -0.366 0.000 0.860 65 V CB 1.714 33.305 31.823 -0.386 0.000 0.991 65 V HN 1.095 nan 8.190 nan 0.000 0.427 66 A N 4.601 127.293 122.820 -0.212 0.000 2.309 66 A HA 0.780 5.137 4.320 0.062 0.000 0.298 66 A C 0.286 177.886 177.584 0.027 0.000 1.165 66 A CA 0.047 52.083 52.037 -0.001 0.000 0.821 66 A CB 0.779 19.805 19.000 0.043 0.000 1.102 66 A HN 1.209 nan 8.150 nan 0.000 0.500 67 T N 0.522 115.106 114.554 0.050 0.000 2.824 67 T HA 0.622 5.009 4.350 0.062 0.000 0.280 67 T C 0.964 175.712 174.700 0.080 0.000 0.995 67 T CA 0.306 62.382 62.100 -0.040 0.000 1.009 67 T CB 1.109 69.935 68.868 -0.070 0.000 0.955 67 T HN 2.426 nan 8.240 nan 0.000 0.452 68 G N 3.327 112.176 108.800 0.081 0.000 2.672 68 G HA2 -0.397 3.600 3.960 0.062 0.000 0.324 68 G HA3 -0.397 3.600 3.960 0.062 0.000 0.324 68 G C 1.348 176.408 174.900 0.267 0.000 1.286 68 G CA 1.382 46.607 45.100 0.209 0.000 1.004 68 G HN 1.911 nan 8.290 nan 0.000 0.548 69 S N 0.602 116.388 115.700 0.144 0.000 2.500 69 S HA 0.230 4.737 4.470 0.062 0.000 0.239 69 S C 2.515 177.182 174.600 0.112 0.000 0.989 69 S CA 1.651 59.914 58.200 0.105 0.000 0.951 69 S CB -0.387 62.849 63.200 0.060 0.000 0.759 69 S HN 1.901 nan 8.310 nan 0.000 0.523 70 A N 1.737 124.651 122.820 0.157 0.000 2.019 70 A HA 0.020 4.377 4.320 0.062 0.000 0.219 70 A C 2.019 179.798 177.584 0.324 0.000 1.164 70 A CA 1.235 53.391 52.037 0.199 0.000 0.644 70 A CB -0.741 18.412 19.000 0.256 0.000 0.805 70 A HN 0.505 nan 8.150 nan 0.000 0.449 71 I N 0.221 120.987 120.570 0.327 0.000 2.264 71 I HA -0.217 3.990 4.170 0.062 0.000 0.248 71 I C 2.339 178.591 176.117 0.224 0.000 1.111 71 I CA 2.325 63.815 61.300 0.317 0.000 1.382 71 I CB -0.673 37.418 38.000 0.151 0.000 1.060 71 I HN 0.329 nan 8.210 nan 0.000 0.418 72 T N 0.936 115.548 114.554 0.095 0.000 2.699 72 T HA -0.216 4.171 4.350 0.062 0.000 0.268 72 T C 2.062 176.734 174.700 -0.047 0.000 1.036 72 T CA 1.339 63.447 62.100 0.014 0.000 1.147 72 T CB -0.245 68.613 68.868 -0.016 0.000 0.862 72 T HN 0.249 nan 8.240 nan 0.000 0.446 73 R N 0.504 120.920 120.500 -0.140 0.000 2.083 73 R HA 0.003 4.380 4.340 0.062 0.000 0.237 73 R C 2.187 178.254 176.300 -0.388 0.000 1.137 73 R CA 1.359 57.154 56.100 -0.509 0.000 0.951 73 R CB -1.268 28.491 30.300 -0.902 0.000 0.851 73 R HN 0.466 nan 8.270 nan 0.000 0.434 74 F N 0.796 120.767 119.950 0.035 0.000 2.102 74 F HA -0.146 4.419 4.527 0.063 0.000 0.298 74 F C 2.428 178.290 175.800 0.105 0.000 1.105 74 F CA 0.786 58.901 58.000 0.191 0.000 1.239 74 F CB -0.488 38.612 39.000 0.166 0.000 0.991 74 F HN -0.116 nan 8.300 nan 0.000 0.474 75 I N 0.387 121.093 120.570 0.227 0.000 2.127 75 I HA -0.293 3.914 4.170 0.062 0.000 0.241 75 I C 1.961 178.122 176.117 0.072 0.000 1.075 75 I CA 1.623 62.992 61.300 0.114 0.000 1.334 75 I CB -1.371 36.661 38.000 0.053 0.000 1.040 75 I HN 0.139 nan 8.210 nan 0.000 0.405 76 D N 1.112 121.529 120.400 0.028 0.000 2.182 76 D HA -0.128 4.549 4.640 0.062 0.000 0.201 76 D C 2.067 178.389 176.300 0.037 0.000 0.986 76 D CA 1.519 55.521 54.000 0.003 0.000 0.847 76 D CB -0.067 40.700 40.800 -0.055 0.000 0.942 76 D HN 0.375 nan 8.370 nan 0.000 0.467 77 A N -0.430 122.441 122.820 0.084 0.000 2.208 77 A HA 0.391 4.748 4.320 0.062 0.000 0.209 77 A C 1.763 179.424 177.584 0.128 0.000 1.161 77 A CA 1.032 53.158 52.037 0.149 0.000 0.782 77 A CB -0.219 18.970 19.000 0.315 0.000 0.816 77 A HN 0.246 nan 8.150 nan 0.000 0.477 78 G N -1.739 107.129 108.800 0.113 0.000 2.147 78 G HA2 -0.178 3.819 3.960 0.062 0.000 0.244 78 G HA3 -0.178 3.819 3.960 0.062 0.000 0.244 78 G C 0.227 175.199 174.900 0.121 0.000 1.005 78 G CA 0.430 45.586 45.100 0.095 0.000 0.713 78 G HN 0.419 nan 8.290 nan 0.000 0.515 79 L N 0.629 121.967 121.223 0.192 0.000 2.857 79 L HA 0.385 4.762 4.340 0.062 0.000 0.249 79 L C 2.469 179.477 176.870 0.230 0.000 1.172 79 L CA 0.850 55.832 54.840 0.237 0.000 0.980 79 L CB -0.158 42.121 42.059 0.365 0.000 1.299 79 L HN 0.245 nan 8.230 nan 0.000 0.535 80 G N -0.191 108.715 108.800 0.177 0.000 2.442 80 G HA2 -0.236 3.761 3.960 0.062 0.000 0.219 80 G HA3 -0.236 3.761 3.960 0.062 0.000 0.219 80 G C 1.288 176.201 174.900 0.021 0.000 1.141 80 G CA 0.467 45.630 45.100 0.105 0.000 0.763 80 G HN 0.473 nan 8.290 nan 0.000 0.554 81 E N -0.205 120.013 120.200 0.029 0.000 2.511 81 E HA 0.038 4.425 4.350 0.062 0.000 0.196 81 E C 1.765 178.358 176.600 -0.013 0.000 1.066 81 E CA 0.294 56.697 56.400 0.005 0.000 0.871 81 E CB 0.134 29.844 29.700 0.016 0.000 0.863 81 E HN 0.373 nan 8.360 nan 0.000 0.520 82 K N 0.336 120.726 120.400 -0.015 0.000 2.358 82 K HA 0.073 4.430 4.320 0.062 0.000 0.197 82 K C 0.251 176.785 176.600 -0.111 0.000 1.025 82 K CA -0.019 56.250 56.287 -0.030 0.000 1.104 82 K CB 1.162 33.676 32.500 0.023 0.000 0.855 82 K HN -0.044 nan 8.250 nan 0.000 0.531 83 V N -2.035 117.758 119.914 -0.202 0.000 3.074 83 V HA 0.492 4.650 4.120 0.062 0.000 0.314 83 V C -0.747 175.163 176.094 -0.308 0.000 1.117 83 V CA -1.383 60.710 62.300 -0.344 0.000 1.014 83 V CB 1.803 33.203 31.823 -0.705 0.000 1.057 83 V HN -0.074 nan 8.190 nan 0.000 0.438 84 N N 0.568 119.017 118.700 -0.419 0.000 2.463 84 N HA 0.470 5.247 4.740 0.062 0.000 0.270 84 N C -1.460 173.850 175.510 -0.334 0.000 1.205 84 N CA -0.119 52.630 53.050 -0.501 0.000 0.974 84 N CB 1.627 39.397 38.487 -1.195 0.000 1.197 84 N HN 0.948 nan 8.380 nan 0.000 0.504 85 Y N -0.292 119.828 120.300 -0.299 0.000 2.425 85 Y HA 0.620 5.207 4.550 0.061 0.000 0.344 85 Y C -1.288 174.643 175.900 0.053 0.000 0.969 85 Y CA -0.826 57.206 58.100 -0.113 0.000 1.052 85 Y CB 1.135 39.571 38.460 -0.041 0.000 1.215 85 Y HN 0.637 nan 8.280 nan 0.000 0.451 86 A N 4.306 126.677 122.820 -0.749 0.000 2.594 86 A HA 0.730 5.087 4.320 0.062 0.000 0.291 86 A C -1.503 175.606 177.584 -0.792 0.000 1.105 86 A CA -0.295 51.414 52.037 -0.547 0.000 0.694 86 A CB 1.073 20.098 19.000 0.043 0.000 1.291 86 A HN 1.354 nan 8.150 nan 0.000 0.410 87 V N 0.703 120.306 119.914 -0.518 0.000 2.617 87 V HA 0.560 4.718 4.120 0.062 0.000 0.298 87 V C 1.092 176.946 176.094 -0.400 0.000 1.048 87 V CA -0.206 61.846 62.300 -0.414 0.000 0.964 87 V CB 1.120 32.755 31.823 -0.313 0.000 1.004 87 V HN 1.039 nan 8.190 nan 0.000 0.466 88 L N 3.546 124.601 121.223 -0.281 0.000 1.990 88 L HA -0.171 4.206 4.340 0.062 0.000 0.213 88 L C 2.834 179.562 176.870 -0.237 0.000 1.072 88 L CA 2.895 57.608 54.840 -0.211 0.000 0.755 88 L CB -0.840 41.135 42.059 -0.141 0.000 0.889 88 L HN 1.047 nan 8.230 nan 0.000 0.432 89 H N -1.535 117.430 119.070 -0.175 0.000 2.389 89 H HA -0.110 4.483 4.556 0.061 0.000 0.299 89 H C 1.746 176.888 175.328 -0.311 0.000 1.081 89 H CA 1.522 57.455 56.048 -0.191 0.000 1.345 89 H CB -0.489 29.186 29.762 -0.144 0.000 1.393 89 H HN 0.524 nan 8.280 nan 0.000 0.520 90 E N 0.694 120.367 120.200 -0.879 0.000 2.072 90 E HA -0.110 4.277 4.350 0.062 0.000 0.191 90 E C 2.419 178.357 176.600 -1.103 0.000 0.985 90 E CA 0.872 56.696 56.400 -0.961 0.000 0.801 90 E CB -0.029 29.117 29.700 -0.924 0.000 0.750 90 E HN 0.244 nan 8.360 nan 0.000 0.452 91 L N 1.309 122.173 121.223 -0.598 0.000 2.083 91 L HA -0.135 4.242 4.340 0.062 0.000 0.209 91 L C 2.168 178.861 176.870 -0.295 0.000 1.083 91 L CA 1.898 56.566 54.840 -0.287 0.000 0.752 91 L CB -0.760 41.260 42.059 -0.065 0.000 0.899 91 L HN 0.023 nan 8.230 nan 0.000 0.433 92 T N -0.806 113.589 114.554 -0.266 0.000 2.708 92 T HA -0.234 4.153 4.350 0.062 0.000 0.266 92 T C 1.809 176.388 174.700 -0.202 0.000 1.037 92 T CA 1.756 63.754 62.100 -0.171 0.000 1.146 92 T CB -0.237 68.564 68.868 -0.111 0.000 0.865 92 T HN 0.450 nan 8.240 nan 0.000 0.435 93 Q N -0.135 119.475 119.800 -0.316 0.000 2.045 93 Q HA -0.129 4.248 4.340 0.062 0.000 0.206 93 Q C 2.152 177.949 176.000 -0.339 0.000 0.991 93 Q CA 1.617 57.227 55.803 -0.322 0.000 0.851 93 Q CB -0.381 28.109 28.738 -0.414 0.000 0.911 93 Q HN 0.424 nan 8.270 nan 0.000 0.418 94 F N 0.576 120.155 119.950 -0.618 0.000 2.043 94 F HA -0.238 4.326 4.527 0.062 0.000 0.297 94 F C 2.181 177.565 175.800 -0.692 0.000 1.121 94 F CA 1.085 58.334 58.000 -1.251 0.000 1.199 94 F CB -1.020 36.586 39.000 -2.324 0.000 0.968 94 F HN 0.058 nan 8.300 nan 0.000 0.478 95 L N -0.907 120.210 121.223 -0.176 0.000 2.012 95 L HA -0.253 4.124 4.340 0.062 0.000 0.210 95 L C 2.407 179.440 176.870 0.273 0.000 1.073 95 L CA 0.782 55.721 54.840 0.165 0.000 0.748 95 L CB -0.756 41.365 42.059 0.104 0.000 0.891 95 L HN 0.116 nan 8.230 nan 0.000 0.431 96 L N -0.404 120.901 121.223 0.137 0.000 2.191 96 L HA -0.143 4.234 4.340 0.062 0.000 0.212 96 L C 0.878 177.890 176.870 0.238 0.000 1.103 96 L CA 1.194 56.156 54.840 0.204 0.000 0.769 96 L CB -0.846 41.272 42.059 0.098 0.000 0.908 96 L HN 0.188 nan 8.230 nan 0.000 0.438 97 D N 0.142 120.629 120.400 0.144 0.000 2.352 97 D HA 0.076 4.753 4.640 0.062 0.000 0.245 97 D C -1.583 174.726 176.300 0.015 0.000 1.224 97 D CA -2.224 51.820 54.000 0.074 0.000 0.879 97 D CB 1.195 42.039 40.800 0.074 0.000 1.057 97 D HN -0.001 nan 8.370 nan 0.000 0.491 98 P HA -0.069 nan 4.420 nan 0.000 0.222 98 P C 0.311 177.498 177.300 -0.189 0.000 1.147 98 P CA 0.700 63.473 63.100 -0.546 0.000 0.790 98 P CB 0.453 31.852 31.700 -0.503 0.000 0.780 99 D N -2.021 118.343 120.400 -0.059 0.000 2.340 99 D HA -0.029 4.648 4.640 0.062 0.000 0.220 99 D C 0.390 176.731 176.300 0.068 0.000 1.039 99 D CA -0.026 53.968 54.000 -0.010 0.000 0.866 99 D CB -0.291 40.508 40.800 -0.001 0.000 0.913 99 D HN 0.182 nan 8.370 nan 0.000 0.523 100 W N 2.231 123.475 121.300 -0.094 0.000 2.210 100 W HA 0.042 4.739 4.660 0.062 0.000 0.330 100 W C 0.832 177.255 176.519 -0.160 0.000 1.334 100 W CA -0.357 56.927 57.345 -0.101 0.000 1.227 100 W CB 0.769 30.200 29.460 -0.049 0.000 1.178 100 W HN -0.369 nan 8.180 nan 0.000 0.560 101 K N 5.101 125.087 120.400 -0.690 0.000 2.437 101 K HA 0.300 4.657 4.320 0.062 0.000 0.205 101 K C 0.773 176.713 176.600 -1.100 0.000 1.026 101 K CA 0.551 56.420 56.287 -0.697 0.000 1.153 101 K CB -0.015 32.254 32.500 -0.386 0.000 0.863 101 K HN 0.846 nan 8.250 nan 0.000 0.502 102 G N 0.943 108.411 108.800 -2.220 0.000 2.698 102 G HA2 -0.315 3.682 3.960 0.062 0.000 0.233 102 G HA3 -0.315 3.682 3.960 0.062 0.000 0.233 102 G C 0.544 174.720 174.900 -1.207 0.000 1.352 102 G CA -0.236 43.542 45.100 -2.204 0.000 0.879 102 G HN 0.093 nan 8.290 nan 0.000 0.567 103 F N 1.080 120.832 119.950 -0.331 0.000 2.186 103 F HA 0.065 4.629 4.527 0.062 0.000 0.299 103 F C 2.580 178.300 175.800 -0.134 0.000 1.090 103 F CA 2.087 60.024 58.000 -0.105 0.000 1.307 103 F CB -0.114 38.905 39.000 0.032 0.000 1.019 103 F HN 0.542 nan 8.300 nan 0.000 0.489 104 D N -1.260 119.135 120.400 -0.010 0.000 2.340 104 D HA 0.151 4.828 4.640 0.062 0.000 0.217 104 D C 1.788 178.009 176.300 -0.132 0.000 1.081 104 D CA 0.708 54.684 54.000 -0.040 0.000 0.842 104 D CB -0.317 40.479 40.800 -0.007 0.000 0.934 104 D HN 0.302 nan 8.370 nan 0.000 0.511 105 G N 0.583 109.239 108.800 -0.241 0.000 2.168 105 G HA2 -0.372 3.625 3.960 0.062 0.000 0.263 105 G HA3 -0.372 3.625 3.960 0.062 0.000 0.263 105 G C 0.830 175.583 174.900 -0.245 0.000 0.977 105 G CA 0.531 45.484 45.100 -0.246 0.000 0.659 105 G HN 0.482 nan 8.290 nan 0.000 0.533 106 Q N -0.539 119.098 119.800 -0.272 0.000 2.247 106 Q HA 0.469 4.846 4.340 0.062 0.000 0.211 106 Q C 1.080 176.904 176.000 -0.294 0.000 0.861 106 Q CA 0.475 56.139 55.803 -0.231 0.000 0.949 106 Q CB 1.230 29.869 28.738 -0.166 0.000 1.115 106 Q HN 1.352 nan 8.270 nan 0.000 0.507 107 G N 0.669 109.207 108.800 -0.437 0.000 2.359 107 G HA2 -0.098 3.900 3.960 0.062 0.000 0.314 107 G HA3 -0.098 3.900 3.960 0.062 0.000 0.314 107 G C -1.496 172.980 174.900 -0.707 0.000 1.364 107 G CA -0.911 43.920 45.100 -0.447 0.000 0.978 107 G HN 0.008 nan 8.290 nan 0.000 0.615 108 N N -1.240 117.171 118.700 -0.480 0.000 2.366 108 N HA 0.594 5.371 4.740 0.062 0.000 0.277 108 N C -0.991 174.208 175.510 -0.518 0.000 1.275 108 N CA -0.163 52.650 53.050 -0.395 0.000 0.964 108 N CB 0.428 38.958 38.487 0.072 0.000 1.167 108 N HN 0.397 nan 8.380 nan 0.000 0.568 109 Y N -0.071 120.296 120.300 0.112 0.000 2.335 109 Y HA 0.185 4.773 4.550 0.063 0.000 0.338 109 Y C 0.991 176.945 175.900 0.090 0.000 0.977 109 Y CA -0.745 57.407 58.100 0.086 0.000 1.114 109 Y CB 1.376 39.907 38.460 0.117 0.000 1.182 109 Y HN 0.512 nan 8.280 nan 0.000 0.463 110 D N 1.462 121.962 120.400 0.167 0.000 2.249 110 D HA -0.028 4.649 4.640 0.062 0.000 0.205 110 D C -0.000 176.352 176.300 0.086 0.000 0.962 110 D CA 0.599 54.664 54.000 0.108 0.000 0.860 110 D CB 0.491 41.332 40.800 0.070 0.000 0.955 110 D HN 0.336 nan 8.370 nan 0.000 0.505 111 L N 0.985 122.269 121.223 0.102 0.000 2.381 111 L HA 0.486 4.863 4.340 0.062 0.000 0.274 111 L C -1.410 175.494 176.870 0.056 0.000 0.988 111 L CA -0.855 54.019 54.840 0.057 0.000 0.824 111 L CB 2.347 44.431 42.059 0.042 0.000 1.263 111 L HN -0.226 nan 8.230 nan 0.000 0.410 112 V N 5.918 125.839 119.914 0.011 0.000 2.555 112 V HA 0.578 4.735 4.120 0.062 0.000 0.302 112 V C -0.629 175.420 176.094 -0.075 0.000 1.038 112 V CA -0.502 61.784 62.300 -0.023 0.000 0.887 112 V CB 1.840 33.656 31.823 -0.012 0.000 0.991 112 V HN 0.588 nan 8.190 nan 0.000 0.434 113 L N 5.343 126.501 121.223 -0.108 0.000 2.365 113 L HA 0.670 5.047 4.340 0.062 0.000 0.273 113 L C -0.318 176.455 176.870 -0.160 0.000 1.000 113 L CA -0.177 54.572 54.840 -0.152 0.000 0.819 113 L CB 1.931 43.880 42.059 -0.185 0.000 1.284 113 L HN 0.485 nan 8.230 nan 0.000 0.418 114 M N 4.833 124.331 119.600 -0.169 0.000 2.253 114 M HA 0.601 5.118 4.480 0.062 0.000 0.314 114 M C -1.288 174.950 176.300 -0.105 0.000 1.019 114 M CA -0.409 54.802 55.300 -0.148 0.000 0.932 114 M CB 2.436 34.914 32.600 -0.204 0.000 1.606 114 M HN 0.472 nan 8.290 nan 0.000 0.430 115 L N 1.641 122.839 121.223 -0.041 0.000 2.422 115 L HA 0.793 5.170 4.340 0.062 0.000 0.264 115 L C 0.655 177.592 176.870 0.112 0.000 0.984 115 L CA 0.223 55.098 54.840 0.058 0.000 0.819 115 L CB 2.209 44.287 42.059 0.031 0.000 1.330 115 L HN 0.935 nan 8.230 nan 0.000 0.410 116 G N 2.197 111.104 108.800 0.179 0.000 2.179 116 G HA2 -0.268 3.729 3.960 0.062 0.000 0.257 116 G HA3 -0.268 3.729 3.960 0.062 0.000 0.257 116 G C 0.210 175.206 174.900 0.160 0.000 1.010 116 G CA 0.492 45.706 45.100 0.189 0.000 0.736 116 G HN 0.644 nan 8.290 nan 0.000 0.513 117 S N -0.286 115.494 115.700 0.134 0.000 2.549 117 S HA 0.355 4.862 4.470 0.062 0.000 0.286 117 S C 1.023 175.729 174.600 0.178 0.000 1.314 117 S CA -0.206 58.054 58.200 0.100 0.000 1.062 117 S CB 0.765 63.954 63.200 -0.018 0.000 0.865 117 S HN 0.394 nan 8.310 nan 0.000 0.498 118 I N 3.713 124.393 120.570 0.183 0.000 2.587 118 I HA -0.048 4.159 4.170 0.062 0.000 0.284 118 I C 1.306 177.549 176.117 0.211 0.000 1.134 118 I CA 0.103 61.541 61.300 0.231 0.000 1.410 118 I CB 0.230 38.443 38.000 0.355 0.000 1.392 118 I HN 0.735 nan 8.210 nan 0.000 0.545 119 Y N 7.464 127.803 120.300 0.065 0.000 2.081 119 Y HA -0.399 4.193 4.550 0.069 0.000 0.280 119 Y C 2.167 178.118 175.900 0.085 0.000 1.163 119 Y CA 2.237 60.372 58.100 0.057 0.000 1.135 119 Y CB -0.419 37.903 38.460 -0.231 0.000 0.970 119 Y HN 0.656 nan 8.280 nan 0.000 0.498 120 Y N 0.161 120.494 120.300 0.055 0.000 2.128 120 Y HA -0.339 4.247 4.550 0.060 0.000 0.284 120 Y C 2.662 178.441 175.900 -0.203 0.000 1.154 120 Y CA 2.397 60.434 58.100 -0.105 0.000 1.149 120 Y CB -0.775 37.540 38.460 -0.242 0.000 0.976 120 Y HN 0.264 nan 8.280 nan 0.000 0.505 121 H N -0.882 118.183 119.070 -0.009 0.000 2.353 121 H HA -0.070 4.523 4.556 0.062 0.000 0.300 121 H C 2.480 177.684 175.328 -0.207 0.000 1.090 121 H CA 1.174 57.153 56.048 -0.116 0.000 1.327 121 H CB -1.090 28.691 29.762 0.031 0.000 1.383 121 H HN 0.543 nan 8.280 nan 0.000 0.508 122 G N 0.251 109.005 108.800 -0.078 0.000 2.476 122 G HA2 -0.323 3.674 3.960 0.062 0.000 0.218 122 G HA3 -0.323 3.674 3.960 0.062 0.000 0.218 122 G C 2.100 176.759 174.900 -0.401 0.000 1.164 122 G CA 1.418 46.356 45.100 -0.270 0.000 0.768 122 G HN 0.460 nan 8.290 nan 0.000 0.560 123 S N -0.431 115.038 115.700 -0.384 0.000 2.368 123 S HA -0.135 4.372 4.470 0.062 0.000 0.225 123 S C 2.443 176.859 174.600 -0.306 0.000 1.030 123 S CA 1.763 59.767 58.200 -0.327 0.000 0.999 123 S CB -0.286 62.719 63.200 -0.325 0.000 0.844 123 S HN 0.404 nan 8.310 nan 0.000 0.459 124 Q N 0.318 119.887 119.800 -0.385 0.000 2.079 124 Q HA -0.058 4.319 4.340 0.062 0.000 0.200 124 Q C 2.204 178.085 176.000 -0.199 0.000 0.974 124 Q CA 1.312 56.924 55.803 -0.318 0.000 0.840 124 Q CB -0.492 28.008 28.738 -0.397 0.000 0.898 124 Q HN 0.647 nan 8.270 nan 0.000 0.430 125 M N 0.275 119.763 119.600 -0.186 0.000 2.086 125 M HA -0.160 4.357 4.480 0.062 0.000 0.261 125 M C 2.021 178.228 176.300 -0.155 0.000 1.067 125 M CA 1.235 56.451 55.300 -0.140 0.000 1.116 125 M CB -0.025 32.495 32.600 -0.133 0.000 1.348 125 M HN 0.142 nan 8.290 nan 0.000 0.407 126 L N -0.007 121.092 121.223 -0.206 0.000 2.042 126 L HA -0.206 4.171 4.340 0.062 0.000 0.210 126 L C 2.748 179.512 176.870 -0.177 0.000 1.076 126 L CA 1.348 56.067 54.840 -0.203 0.000 0.749 126 L CB -1.011 40.893 42.059 -0.258 0.000 0.893 126 L HN 0.414 nan 8.230 nan 0.000 0.432 127 A N -0.024 122.687 122.820 -0.181 0.000 1.883 127 A HA -0.209 4.148 4.320 0.062 0.000 0.217 127 A C 2.541 179.988 177.584 -0.228 0.000 1.186 127 A CA 1.858 53.783 52.037 -0.187 0.000 0.624 127 A CB -0.787 18.111 19.000 -0.170 0.000 0.822 127 A HN 0.418 nan 8.150 nan 0.000 0.444 128 A N -0.055 122.666 122.820 -0.165 0.000 1.908 128 A HA -0.099 4.258 4.320 0.062 0.000 0.218 128 A C 2.012 179.537 177.584 -0.098 0.000 1.181 128 A CA 1.754 53.733 52.037 -0.097 0.000 0.627 128 A CB -0.509 18.517 19.000 0.043 0.000 0.818 128 A HN 0.421 nan 8.150 nan 0.000 0.445 129 I N -0.079 120.431 120.570 -0.099 0.000 2.252 129 I HA -0.188 4.019 4.170 0.062 0.000 0.245 129 I C 2.356 178.394 176.117 -0.131 0.000 1.102 129 I CA 1.897 63.140 61.300 -0.095 0.000 1.385 129 I CB -1.228 36.709 38.000 -0.106 0.000 1.064 129 I HN 0.456 nan 8.210 nan 0.000 0.414 130 K N 1.049 121.352 120.400 -0.161 0.000 2.026 130 K HA -0.180 4.177 4.320 0.062 0.000 0.208 130 K C 1.896 178.369 176.600 -0.210 0.000 1.048 130 K CA 1.492 57.682 56.287 -0.161 0.000 0.929 130 K CB 0.051 32.460 32.500 -0.151 0.000 0.713 130 K HN 0.243 nan 8.250 nan 0.000 0.439 131 N N -0.408 118.063 118.700 -0.382 0.000 2.142 131 N HA -0.113 4.664 4.740 0.062 0.000 0.186 131 N C 1.051 176.307 175.510 -0.423 0.000 1.023 131 N CA 1.243 53.912 53.050 -0.636 0.000 0.852 131 N CB 0.001 37.670 38.487 -1.363 0.000 0.998 131 N HN 0.199 nan 8.380 nan 0.000 0.424 132 F N -1.042 118.897 119.950 -0.019 0.000 2.784 132 F HA 0.465 5.030 4.527 0.062 0.000 0.323 132 F C 0.445 176.267 175.800 0.038 0.000 1.085 132 F CA -0.840 57.165 58.000 0.008 0.000 1.196 132 F CB 0.120 39.121 39.000 0.003 0.000 1.053 132 F HN -0.189 nan 8.300 nan 0.000 0.578 133 A N 1.907 124.788 122.820 0.103 0.000 3.105 133 A HA 0.471 4.829 4.320 0.062 0.000 0.336 133 A C -1.671 175.805 177.584 -0.179 0.000 1.042 133 A CA -1.009 50.974 52.037 -0.090 0.000 0.851 133 A CB -0.090 18.704 19.000 -0.343 0.000 1.068 133 A HN -0.064 nan 8.150 nan 0.000 0.477 134 P HA -0.215 nan 4.420 nan 0.000 0.222 134 P C 0.849 178.167 177.300 0.030 0.000 1.147 134 P CA 1.174 64.289 63.100 0.024 0.000 0.790 134 P CB -0.292 31.458 31.700 0.083 0.000 0.780 135 H N -0.950 118.148 119.070 0.045 0.000 2.567 135 H HA 0.171 4.765 4.556 0.062 0.000 0.276 135 H C 0.576 175.936 175.328 0.053 0.000 1.016 135 H CA 0.113 56.189 56.048 0.045 0.000 1.186 135 H CB -0.793 29.000 29.762 0.051 0.000 1.351 135 H HN 0.198 nan 8.280 nan 0.000 0.605 136 I N 1.338 121.776 120.570 -0.220 0.000 2.498 136 I HA 0.288 4.495 4.170 0.062 0.000 0.290 136 I C -0.057 176.014 176.117 -0.077 0.000 1.032 136 I CA -1.018 60.197 61.300 -0.141 0.000 1.073 136 I CB 2.699 40.570 38.000 -0.216 0.000 1.251 136 I HN -0.028 nan 8.210 nan 0.000 0.426 137 R N 4.921 125.402 120.500 -0.031 0.000 2.346 137 R HA 0.800 5.177 4.340 0.062 0.000 0.311 137 R C -1.071 175.205 176.300 -0.040 0.000 0.983 137 R CA -0.350 55.731 56.100 -0.031 0.000 0.880 137 R CB 1.602 31.897 30.300 -0.009 0.000 1.100 137 R HN 0.755 nan 8.270 nan 0.000 0.453 138 A N 6.263 129.046 122.820 -0.061 0.000 2.291 138 A HA 0.471 4.828 4.320 0.062 0.000 0.311 138 A C -0.994 176.533 177.584 -0.094 0.000 1.224 138 A CA -0.813 51.173 52.037 -0.084 0.000 0.821 138 A CB 0.744 19.678 19.000 -0.109 0.000 1.172 138 A HN 0.690 nan 8.150 nan 0.000 0.494 139 L N 2.356 123.515 121.223 -0.107 0.000 2.296 139 L HA 0.669 5.046 4.340 0.062 0.000 0.286 139 L C 0.516 177.275 176.870 -0.185 0.000 1.023 139 L CA -0.586 54.174 54.840 -0.133 0.000 0.812 139 L CB 1.854 43.835 42.059 -0.129 0.000 1.223 139 L HN 0.735 nan 8.230 nan 0.000 0.421 140 A N 5.210 127.914 122.820 -0.193 0.000 2.260 140 A HA 0.618 4.975 4.320 0.062 0.000 0.312 140 A C 0.172 177.596 177.584 -0.267 0.000 1.321 140 A CA -0.420 51.501 52.037 -0.194 0.000 0.928 140 A CB -0.050 18.870 19.000 -0.133 0.000 1.158 140 A HN 0.819 nan 8.150 nan 0.000 0.542 141 I N -0.382 120.015 120.570 -0.287 0.000 3.010 141 I HA 0.441 4.648 4.170 0.062 0.000 0.330 141 I C -1.053 175.181 176.117 0.195 0.000 1.334 141 I CA -0.467 60.516 61.300 -0.529 0.000 0.945 141 I CB 0.161 37.806 38.000 -0.591 0.000 2.027 141 I HN 0.195 nan 8.210 nan 0.000 0.564 142 D N 2.143 122.688 120.400 0.243 0.000 2.449 142 D HA 0.328 5.005 4.640 0.062 0.000 0.250 142 D C 1.032 177.199 176.300 -0.222 0.000 1.050 142 D CA -0.573 53.504 54.000 0.128 0.000 1.024 142 D CB 1.594 42.529 40.800 0.224 0.000 1.218 142 D HN 0.409 nan 8.370 nan 0.000 0.566 143 R N 0.062 120.066 120.500 -0.826 0.000 2.319 143 R HA 0.049 4.426 4.340 0.062 0.000 0.204 143 R C -0.523 175.475 176.300 -0.505 0.000 0.954 143 R CA 0.333 55.927 56.100 -0.844 0.000 1.066 143 R CB -0.267 29.445 30.300 -0.981 0.000 0.991 143 R HN 0.250 nan 8.270 nan 0.000 0.486 144 Y N -0.233 120.152 120.300 0.142 0.000 2.409 144 Y HA 0.244 4.826 4.550 0.052 0.000 0.343 144 Y C -0.534 175.519 175.900 0.255 0.000 0.973 144 Y CA -2.345 55.882 58.100 0.212 0.000 1.064 144 Y CB 0.682 39.222 38.460 0.133 0.000 1.207 144 Y HN -0.100 nan 8.280 nan 0.000 0.452 145 Y N 4.223 124.702 120.300 0.297 0.000 2.650 145 Y HA 0.071 4.656 4.550 0.060 0.000 0.331 145 Y C -0.190 175.815 175.900 0.173 0.000 1.165 145 Y CA 0.201 58.438 58.100 0.228 0.000 1.473 145 Y CB 0.065 38.633 38.460 0.180 0.000 1.224 145 Y HN 0.513 nan 8.280 nan 0.000 0.533 146 H N 9.285 128.098 119.070 -0.427 0.000 2.673 146 H HA 0.176 4.770 4.556 0.064 0.000 0.293 146 H C -1.711 173.149 175.328 -0.779 0.000 1.065 146 H CA -1.907 53.870 56.048 -0.452 0.000 1.236 146 H CB 1.363 30.919 29.762 -0.343 0.000 1.389 146 H HN 0.583 nan 8.280 nan 0.000 0.481 147 P HA -0.124 nan 4.420 nan 0.000 0.219 147 P C 0.608 177.820 177.300 -0.147 0.000 1.146 147 P CA 1.092 64.007 63.100 -0.308 0.000 0.808 147 P CB 0.452 32.173 31.700 0.035 0.000 0.779 148 N N -0.496 118.125 118.700 -0.132 0.000 2.494 148 N HA 0.088 4.865 4.740 0.062 0.000 0.182 148 N C 0.898 176.327 175.510 -0.134 0.000 1.076 148 N CA -0.285 52.694 53.050 -0.118 0.000 0.908 148 N CB -0.101 38.307 38.487 -0.131 0.000 0.967 148 N HN 0.143 nan 8.380 nan 0.000 0.449 149 A N 0.706 123.435 122.820 -0.151 0.000 2.327 149 A HA 0.052 4.409 4.320 0.062 0.000 0.255 149 A C 0.736 178.270 177.584 -0.084 0.000 1.099 149 A CA -0.139 51.817 52.037 -0.136 0.000 0.801 149 A CB 0.363 19.274 19.000 -0.149 0.000 1.062 149 A HN 0.071 nan 8.150 nan 0.000 0.496 150 D N -0.444 119.916 120.400 -0.067 0.000 2.162 150 D HA 0.050 4.727 4.640 0.062 0.000 0.203 150 D C 0.339 176.639 176.300 -0.000 0.000 0.967 150 D CA 1.457 55.439 54.000 -0.030 0.000 0.840 150 D CB 0.033 40.814 40.800 -0.031 0.000 0.972 150 D HN 0.545 nan 8.370 nan 0.000 0.482 151 M N -0.920 118.674 119.600 -0.010 0.000 2.531 151 M HA 0.316 4.833 4.480 0.062 0.000 0.286 151 M C -0.884 175.419 176.300 0.005 0.000 1.232 151 M CA -0.569 54.751 55.300 0.033 0.000 0.877 151 M CB 3.302 35.925 32.600 0.038 0.000 1.726 151 M HN -0.310 nan 8.290 nan 0.000 0.463 152 S N 0.607 116.361 115.700 0.090 0.000 2.533 152 S HA 0.727 5.234 4.470 0.062 0.000 0.271 152 S C -1.181 173.608 174.600 0.315 0.000 1.143 152 S CA -0.656 57.599 58.200 0.092 0.000 0.891 152 S CB 0.996 64.188 63.200 -0.013 0.000 1.105 152 S HN 0.443 nan 8.310 nan 0.000 0.468 153 F N 2.324 122.405 119.950 0.219 0.000 2.586 153 F HA 0.406 4.970 4.527 0.061 0.000 0.335 153 F C 1.683 177.673 175.800 0.317 0.000 1.210 153 F CA 0.308 58.450 58.000 0.236 0.000 1.359 153 F CB -0.092 39.051 39.000 0.239 0.000 1.142 153 F HN 0.719 nan 8.300 nan 0.000 0.606 154 G N 0.258 109.318 108.800 0.433 0.000 2.510 154 G HA2 0.147 4.144 3.960 0.062 0.000 0.280 154 G HA3 0.147 4.144 3.960 0.062 0.000 0.280 154 G C -0.716 174.355 174.900 0.285 0.000 1.386 154 G CA -1.000 44.290 45.100 0.318 0.000 1.047 154 G HN 0.647 nan 8.290 nan 0.000 0.527 155 N N 0.091 118.924 118.700 0.221 0.000 2.421 155 N HA 0.230 5.007 4.740 0.062 0.000 0.260 155 N C 0.510 176.035 175.510 0.026 0.000 1.173 155 N CA -0.181 53.013 53.050 0.240 0.000 0.960 155 N CB 0.587 39.250 38.487 0.294 0.000 1.273 155 N HN 0.250 nan 8.380 nan 0.000 0.497 156 L N 1.526 122.744 121.223 -0.009 0.000 2.766 156 L HA 0.186 4.563 4.340 0.062 0.000 0.242 156 L C 1.638 178.394 176.870 -0.190 0.000 1.136 156 L CA -0.444 54.328 54.840 -0.114 0.000 0.933 156 L CB -0.043 41.998 42.059 -0.030 0.000 1.241 156 L HN 0.702 nan 8.230 nan 0.000 0.522 157 W N 0.694 121.884 121.300 -0.184 0.000 2.421 157 W HA -0.087 4.575 4.660 0.004 0.000 0.270 157 W C 1.154 177.639 176.519 -0.057 0.000 1.233 157 W CA 0.313 57.542 57.345 -0.194 0.000 1.226 157 W CB -0.745 28.577 29.460 -0.231 0.000 1.121 157 W HN 0.159 nan 8.180 nan 0.000 0.579 158 K N 0.950 120.829 120.400 -0.868 0.000 2.439 158 K HA -0.055 4.302 4.320 0.062 0.000 0.197 158 K C 0.778 177.210 176.600 -0.279 0.000 1.041 158 K CA 0.833 56.698 56.287 -0.703 0.000 0.970 158 K CB -0.041 31.932 32.500 -0.877 0.000 0.773 158 K HN -0.046 nan 8.250 nan 0.000 0.479 159 K N 1.080 121.366 120.400 -0.191 0.000 2.984 159 K HA 0.028 4.385 4.320 0.062 0.000 0.211 159 K C 0.012 176.602 176.600 -0.017 0.000 1.174 159 K CA -0.037 56.200 56.287 -0.085 0.000 0.978 159 K CB 0.725 33.166 32.500 -0.099 0.000 1.212 159 K HN -0.057 nan 8.250 nan 0.000 0.589 160 E N 2.241 122.464 120.200 0.038 0.000 2.130 160 E HA -0.282 4.105 4.350 0.062 0.000 0.196 160 E C 1.038 177.715 176.600 0.128 0.000 0.998 160 E CA 2.200 58.673 56.400 0.122 0.000 0.806 160 E CB 0.244 30.026 29.700 0.137 0.000 0.738 160 E HN 0.727 nan 8.360 nan 0.000 0.459 161 E N 0.291 120.525 120.200 0.058 0.000 2.147 161 E HA -0.264 4.123 4.350 0.062 0.000 0.199 161 E C 1.462 178.065 176.600 0.004 0.000 1.005 161 E CA 1.670 58.084 56.400 0.024 0.000 0.810 161 E CB -0.252 29.450 29.700 0.005 0.000 0.736 161 E HN 0.279 nan 8.360 nan 0.000 0.460 162 D N 0.061 120.464 120.400 0.006 0.000 2.117 162 D HA -0.146 4.531 4.640 0.062 0.000 0.198 162 D C 1.707 177.998 176.300 -0.015 0.000 0.982 162 D CA 1.045 55.030 54.000 -0.024 0.000 0.828 162 D CB -0.442 40.335 40.800 -0.039 0.000 0.967 162 D HN 0.307 nan 8.370 nan 0.000 0.464 163 Y N 1.786 122.029 120.300 -0.096 0.000 2.163 163 Y HA -0.110 4.478 4.550 0.063 0.000 0.288 163 Y C 2.144 178.017 175.900 -0.045 0.000 1.136 163 Y CA 1.123 59.165 58.100 -0.098 0.000 1.147 163 Y CB -0.676 37.776 38.460 -0.013 0.000 0.987 163 Y HN -0.121 nan 8.280 nan 0.000 0.509 164 L N 0.353 121.475 121.223 -0.168 0.000 2.043 164 L HA -0.291 4.086 4.340 0.062 0.000 0.212 164 L C 2.735 179.499 176.870 -0.176 0.000 1.075 164 L CA 1.833 56.540 54.840 -0.222 0.000 0.752 164 L CB -0.724 41.294 42.059 -0.068 0.000 0.891 164 L HN 0.140 nan 8.230 nan 0.000 0.432 165 K N 0.666 120.993 120.400 -0.123 0.000 2.026 165 K HA -0.160 4.197 4.320 0.062 0.000 0.208 165 K C 2.115 178.643 176.600 -0.120 0.000 1.048 165 K CA 1.528 57.754 56.287 -0.102 0.000 0.929 165 K CB -0.411 32.042 32.500 -0.079 0.000 0.713 165 K HN 0.284 nan 8.250 nan 0.000 0.439 166 L N 0.845 121.953 121.223 -0.191 0.000 2.013 166 L HA -0.248 4.129 4.340 0.062 0.000 0.212 166 L C 2.568 179.418 176.870 -0.032 0.000 1.073 166 L CA 1.239 55.947 54.840 -0.220 0.000 0.753 166 L CB -0.590 41.058 42.059 -0.684 0.000 0.890 166 L HN 0.172 nan 8.230 nan 0.000 0.432 167 L N -0.485 120.698 121.223 -0.067 0.000 2.012 167 L HA -0.259 4.118 4.340 0.062 0.000 0.210 167 L C 2.319 179.200 176.870 0.017 0.000 1.073 167 L CA 1.292 56.176 54.840 0.073 0.000 0.748 167 L CB -0.783 41.254 42.059 -0.036 0.000 0.891 167 L HN 0.309 nan 8.230 nan 0.000 0.431 168 D N 0.060 120.423 120.400 -0.061 0.000 2.149 168 D HA -0.187 4.490 4.640 0.062 0.000 0.198 168 D C 2.109 178.380 176.300 -0.049 0.000 0.990 168 D CA 1.121 55.074 54.000 -0.078 0.000 0.839 168 D CB -0.126 40.627 40.800 -0.078 0.000 0.948 168 D HN 0.404 nan 8.370 nan 0.000 0.460 169 E N 0.137 120.326 120.200 -0.018 0.000 2.085 169 E HA -0.137 4.250 4.350 0.062 0.000 0.194 169 E C 2.339 178.963 176.600 0.039 0.000 0.994 169 E CA 0.566 56.971 56.400 0.008 0.000 0.801 169 E CB -0.047 29.663 29.700 0.016 0.000 0.743 169 E HN 0.350 nan 8.360 nan 0.000 0.453 170 I N 0.902 121.528 120.570 0.093 0.000 2.142 170 I HA -0.288 3.919 4.170 0.062 0.000 0.240 170 I C 2.434 178.571 176.117 0.034 0.000 1.078 170 I CA 1.075 62.460 61.300 0.141 0.000 1.343 170 I CB -0.361 37.827 38.000 0.313 0.000 1.046 170 I HN 0.101 nan 8.210 nan 0.000 0.405 171 L N 0.793 121.959 121.223 -0.095 0.000 2.079 171 L HA -0.216 4.161 4.340 0.062 0.000 0.210 171 L C 2.821 179.613 176.870 -0.129 0.000 1.081 171 L CA 1.333 56.028 54.840 -0.243 0.000 0.752 171 L CB -0.693 41.122 42.059 -0.407 0.000 0.896 171 L HN 0.269 nan 8.230 nan 0.000 0.433 172 A N -0.682 122.090 122.820 -0.079 0.000 1.969 172 A HA -0.144 4.213 4.320 0.062 0.000 0.218 172 A C 2.108 179.674 177.584 -0.029 0.000 1.169 172 A CA 1.278 53.283 52.037 -0.052 0.000 0.635 172 A CB -0.199 18.778 19.000 -0.038 0.000 0.810 172 A HN 0.342 nan 8.150 nan 0.000 0.445 173 E N -0.720 119.474 120.200 -0.010 0.000 2.442 173 E HA 0.287 4.674 4.350 0.062 0.000 0.195 173 E C 0.213 176.820 176.600 0.011 0.000 1.030 173 E CA 0.154 56.558 56.400 0.008 0.000 0.869 173 E CB -0.032 29.686 29.700 0.030 0.000 0.857 173 E HN 0.556 nan 8.360 nan 0.000 0.505 174 L N 0.000 121.221 121.223 -0.003 0.000 2.949 174 L HA 0.000 4.377 4.340 0.062 0.000 0.249 174 L CA 0.000 54.844 54.840 0.006 0.000 0.813 174 L CB 0.000 42.066 42.059 0.011 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502