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 3hln_1_Q DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQXXXX XXXXXXXXXX HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.289 176.300 -0.018 0.000 2.045 18 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 18 D CB 0.000 40.825 40.800 0.041 0.000 0.688 19 I N 0.645 121.151 120.570 -0.107 0.000 3.111 19 I HA 0.051 4.221 4.170 -0.001 0.000 0.272 19 I C 0.893 176.939 176.117 -0.118 0.000 1.268 19 I CA 0.348 61.561 61.300 -0.146 0.000 1.467 19 I CB -0.244 37.609 38.000 -0.246 0.000 1.087 19 I HN 0.177 nan 8.210 nan 0.000 0.467 20 Y N 2.247 122.567 120.300 0.033 0.000 2.263 20 Y HA -0.126 4.424 4.550 -0.001 0.000 0.292 20 Y C 3.071 179.037 175.900 0.110 0.000 1.130 20 Y CA 1.444 59.597 58.100 0.089 0.000 1.179 20 Y CB -0.647 37.849 38.460 0.061 0.000 0.998 20 Y HN 0.366 nan 8.280 nan 0.000 0.532 21 S N -0.257 115.570 115.700 0.211 0.000 2.461 21 S HA -0.082 4.388 4.470 -0.001 0.000 0.228 21 S C 1.877 176.550 174.600 0.122 0.000 1.005 21 S CA 0.489 58.772 58.200 0.138 0.000 0.942 21 S CB -0.262 62.983 63.200 0.075 0.000 0.776 21 S HN 0.367 nan 8.310 nan 0.000 0.514 22 R N 0.949 121.507 120.500 0.097 0.000 2.075 22 R HA 0.203 4.542 4.340 -0.001 0.000 0.232 22 R C 2.152 178.516 176.300 0.107 0.000 1.126 22 R CA 1.363 57.510 56.100 0.079 0.000 0.963 22 R CB -0.592 29.730 30.300 0.037 0.000 0.858 22 R HN 0.375 nan 8.270 nan 0.000 0.435 23 L N 0.492 121.798 121.223 0.137 0.000 2.291 23 L HA -0.112 4.228 4.340 -0.001 0.000 0.214 23 L C 2.084 179.071 176.870 0.194 0.000 1.120 23 L CA 0.245 55.188 54.840 0.172 0.000 0.799 23 L CB -0.217 41.993 42.059 0.251 0.000 0.925 23 L HN 0.162 nan 8.230 nan 0.000 0.446 24 L N -0.022 121.329 121.223 0.213 0.000 2.362 24 L HA -0.145 4.195 4.340 -0.001 0.000 0.219 24 L C 2.168 179.165 176.870 0.212 0.000 1.134 24 L CA 1.612 56.586 54.840 0.223 0.000 0.807 24 L CB -0.503 41.700 42.059 0.239 0.000 0.927 24 L HN 0.123 nan 8.230 nan 0.000 0.447 25 K N -0.500 120.006 120.400 0.177 0.000 2.459 25 K HA 0.007 4.327 4.320 -0.001 0.000 0.193 25 K C 0.736 177.405 176.600 0.115 0.000 1.030 25 K CA 0.568 56.941 56.287 0.143 0.000 1.026 25 K CB 0.127 32.700 32.500 0.121 0.000 0.809 25 K HN 0.462 nan 8.250 nan 0.000 0.504 26 E N 0.927 121.205 120.200 0.129 0.000 2.496 26 E HA 0.115 4.465 4.350 -0.001 0.000 0.200 26 E C -0.724 175.992 176.600 0.193 0.000 1.016 26 E CA -0.210 56.270 56.400 0.133 0.000 0.962 26 E CB 0.302 30.066 29.700 0.107 0.000 1.071 26 E HN 0.126 nan 8.360 nan 0.000 0.457 27 R N -0.215 120.386 120.500 0.168 0.000 3.416 27 R HA -0.145 4.194 4.340 -0.001 0.000 0.263 27 R C -0.809 175.619 176.300 0.214 0.000 1.053 27 R CA 0.247 56.438 56.100 0.152 0.000 0.705 27 R CB -2.290 28.061 30.300 0.085 0.000 1.124 27 R HN -0.031 nan 8.270 nan 0.000 0.444 28 V N 1.972 122.005 119.914 0.199 0.000 2.409 28 V HA 0.520 4.640 4.120 -0.001 0.000 0.291 28 V C 0.494 176.621 176.094 0.056 0.000 1.020 28 V CA -0.515 61.877 62.300 0.154 0.000 0.848 28 V CB 1.869 33.778 31.823 0.143 0.000 0.990 28 V HN 0.182 nan 8.190 nan 0.000 0.430 29 I N 4.505 125.057 120.570 -0.031 0.000 2.646 29 I HA 0.559 4.728 4.170 -0.001 0.000 0.299 29 I C -1.069 174.956 176.117 -0.154 0.000 1.036 29 I CA -0.478 60.825 61.300 0.006 0.000 1.074 29 I CB 2.272 40.310 38.000 0.063 0.000 1.258 29 I HN 0.398 nan 8.210 nan 0.000 0.430 30 F N 5.584 125.633 119.950 0.165 0.000 2.444 30 F HA 0.394 4.920 4.527 -0.000 0.000 0.342 30 F C -0.298 175.552 175.800 0.083 0.000 1.121 30 F CA -0.807 57.287 58.000 0.156 0.000 0.997 30 F CB 1.613 40.683 39.000 0.117 0.000 1.130 30 F HN 0.146 nan 8.300 nan 0.000 0.454 31 L N 3.985 125.361 121.223 0.255 0.000 2.287 31 L HA 0.503 4.843 4.340 -0.001 0.000 0.280 31 L C -0.483 176.493 176.870 0.177 0.000 1.055 31 L CA 0.049 54.991 54.840 0.170 0.000 0.863 31 L CB 0.057 42.194 42.059 0.130 0.000 1.245 31 L HN 0.524 nan 8.230 nan 0.000 0.432 32 T N 4.297 118.932 114.554 0.134 0.000 2.792 32 T HA 0.749 5.098 4.350 -0.001 0.000 0.280 32 T C 0.260 174.999 174.700 0.067 0.000 0.990 32 T CA 0.262 62.424 62.100 0.104 0.000 0.960 32 T CB 1.306 70.211 68.868 0.061 0.000 0.939 32 T HN 1.108 nan 8.240 nan 0.000 0.439 33 G N 3.049 111.890 108.800 0.069 0.000 2.601 33 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.252 33 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.252 33 G C -0.188 174.744 174.900 0.054 0.000 1.294 33 G CA -0.376 44.757 45.100 0.054 0.000 0.912 33 G HN 0.827 nan 8.290 nan 0.000 0.574 34 Q N -0.738 119.087 119.800 0.043 0.000 2.304 34 Q HA 0.389 4.729 4.340 -0.001 0.000 0.301 34 Q C 0.552 176.574 176.000 0.036 0.000 1.063 34 Q CA 0.444 56.270 55.803 0.037 0.000 0.947 34 Q CB 0.670 29.425 28.738 0.028 0.000 1.201 34 Q HN 0.915 nan 8.270 nan 0.000 0.389 35 V N 4.691 124.624 119.914 0.032 0.000 2.607 35 V HA 0.492 4.611 4.120 -0.001 0.000 0.289 35 V C -0.272 175.828 176.094 0.009 0.000 1.053 35 V CA -0.058 62.259 62.300 0.028 0.000 0.996 35 V CB 0.996 32.838 31.823 0.032 0.000 0.995 35 V HN 0.992 nan 8.190 nan 0.000 0.476 36 E N 1.404 121.606 120.200 0.003 0.000 2.427 36 E HA 0.286 4.636 4.350 -0.001 0.000 0.279 36 E C -0.205 176.367 176.600 -0.046 0.000 1.120 36 E CA -0.711 55.672 56.400 -0.029 0.000 0.869 36 E CB 0.246 29.927 29.700 -0.032 0.000 1.393 36 E HN 0.198 nan 8.360 nan 0.000 0.443 37 D N -0.464 119.863 120.400 -0.122 0.000 2.104 37 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 37 D C 1.227 177.476 176.300 -0.084 0.000 0.994 37 D CA 1.622 55.531 54.000 -0.152 0.000 0.830 37 D CB -0.089 40.545 40.800 -0.277 0.000 0.959 37 D HN 0.421 nan 8.370 nan 0.000 0.452 38 H N -0.005 119.070 119.070 0.008 0.000 2.395 38 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 38 H C 2.251 177.582 175.328 0.006 0.000 1.070 38 H CA 1.241 57.292 56.048 0.005 0.000 1.356 38 H CB -0.260 29.503 29.762 0.002 0.000 1.401 38 H HN 0.294 nan 8.280 nan 0.000 0.524 39 M N -0.208 119.463 119.600 0.119 0.000 2.236 39 M HA 0.232 4.712 4.480 -0.001 0.000 0.266 39 M C 2.484 178.819 176.300 0.060 0.000 1.070 39 M CA 1.650 56.992 55.300 0.069 0.000 1.137 39 M CB -0.378 32.252 32.600 0.049 0.000 1.378 39 M HN 0.024 nan 8.290 nan 0.000 0.426 40 A N 1.176 124.027 122.820 0.052 0.000 1.883 40 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 40 A C 2.234 179.853 177.584 0.058 0.000 1.186 40 A CA 2.345 54.412 52.037 0.050 0.000 0.624 40 A CB -1.341 17.679 19.000 0.033 0.000 0.822 40 A HN 0.667 nan 8.150 nan 0.000 0.444 41 N N -0.152 118.587 118.700 0.065 0.000 2.166 41 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 41 N C 1.541 177.090 175.510 0.064 0.000 1.019 41 N CA 1.112 54.203 53.050 0.069 0.000 0.856 41 N CB -0.310 38.233 38.487 0.093 0.000 0.993 41 N HN 0.293 nan 8.380 nan 0.000 0.426 42 L N 0.371 121.630 121.223 0.060 0.000 2.042 42 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 42 L C 2.033 178.937 176.870 0.056 0.000 1.076 42 L CA 1.210 56.078 54.840 0.046 0.000 0.749 42 L CB -1.047 41.030 42.059 0.029 0.000 0.893 42 L HN 0.214 nan 8.230 nan 0.000 0.432 43 I N -1.109 119.498 120.570 0.062 0.000 2.179 43 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 43 I C 2.495 178.657 176.117 0.075 0.000 1.088 43 I CA 0.913 62.255 61.300 0.070 0.000 1.357 43 I CB -0.433 37.609 38.000 0.070 0.000 1.051 43 I HN -0.048 nan 8.210 nan 0.000 0.409 44 V N 0.654 120.611 119.914 0.072 0.000 2.343 44 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 44 V C 2.663 178.811 176.094 0.091 0.000 1.051 44 V CA 1.890 64.236 62.300 0.077 0.000 1.036 44 V CB -1.274 30.590 31.823 0.068 0.000 0.654 44 V HN 0.517 nan 8.190 nan 0.000 0.451 45 A N -0.757 122.114 122.820 0.085 0.000 1.940 45 A HA -0.311 4.009 4.320 -0.001 0.000 0.219 45 A C 2.181 179.849 177.584 0.141 0.000 1.176 45 A CA 2.140 54.234 52.037 0.095 0.000 0.631 45 A CB -0.433 18.602 19.000 0.059 0.000 0.814 45 A HN 0.661 nan 8.150 nan 0.000 0.446 46 Q N -1.174 118.706 119.800 0.133 0.000 2.096 46 Q HA -0.001 4.338 4.340 -0.001 0.000 0.197 46 Q C 2.219 178.336 176.000 0.193 0.000 0.964 46 Q CA 1.417 57.335 55.803 0.191 0.000 0.838 46 Q CB -0.228 28.598 28.738 0.146 0.000 0.906 46 Q HN 0.705 nan 8.270 nan 0.000 0.444 47 M N 0.277 119.950 119.600 0.120 0.000 2.117 47 M HA -0.179 4.301 4.480 -0.001 0.000 0.262 47 M C 2.083 178.429 176.300 0.076 0.000 1.065 47 M CA 1.441 56.785 55.300 0.074 0.000 1.114 47 M CB -0.252 32.380 32.600 0.052 0.000 1.361 47 M HN 0.212 nan 8.290 nan 0.000 0.408 48 L N -1.024 120.269 121.223 0.116 0.000 2.093 48 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 48 L C 2.472 179.418 176.870 0.127 0.000 1.085 48 L CA 1.005 55.918 54.840 0.121 0.000 0.755 48 L CB -0.607 41.537 42.059 0.143 0.000 0.904 48 L HN 0.228 nan 8.230 nan 0.000 0.435 49 F N 0.726 120.696 119.950 0.033 0.000 2.113 49 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 49 F C 2.138 177.949 175.800 0.019 0.000 1.103 49 F CA 1.455 59.472 58.000 0.028 0.000 1.248 49 F CB -0.292 38.728 39.000 0.034 0.000 0.999 49 F HN -0.145 nan 8.300 nan 0.000 0.475 50 L N 0.216 121.333 121.223 -0.177 0.000 2.191 50 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 50 L C 2.470 179.196 176.870 -0.240 0.000 1.103 50 L CA 1.779 56.454 54.840 -0.276 0.000 0.769 50 L CB -0.792 41.226 42.059 -0.067 0.000 0.908 50 L HN 0.319 nan 8.230 nan 0.000 0.438 51 E N 0.475 120.582 120.200 -0.155 0.000 2.072 51 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 51 E C 2.279 178.793 176.600 -0.144 0.000 0.985 51 E CA 1.086 57.407 56.400 -0.131 0.000 0.801 51 E CB 0.005 29.652 29.700 -0.089 0.000 0.750 51 E HN 0.418 nan 8.360 nan 0.000 0.452 52 A N 1.329 124.060 122.820 -0.149 0.000 1.940 52 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 52 A C 2.029 179.504 177.584 -0.182 0.000 1.176 52 A CA 1.573 53.532 52.037 -0.130 0.000 0.631 52 A CB -0.498 18.453 19.000 -0.081 0.000 0.814 52 A HN 0.259 nan 8.150 nan 0.000 0.446 53 E N -0.474 119.534 120.200 -0.320 0.000 2.051 53 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 53 E C 0.110 176.607 176.600 -0.172 0.000 0.991 53 E CA 1.148 57.373 56.400 -0.292 0.000 0.799 53 E CB -0.148 29.285 29.700 -0.445 0.000 0.748 53 E HN 0.583 nan 8.360 nan 0.000 0.449 54 N N -1.103 117.499 118.700 -0.162 0.000 2.752 54 N HA 0.092 4.832 4.740 -0.001 0.000 0.268 54 N C -2.647 172.797 175.510 -0.111 0.000 1.190 54 N CA -1.186 51.796 53.050 -0.112 0.000 0.897 54 N CB 1.417 39.849 38.487 -0.091 0.000 1.515 54 N HN -0.307 nan 8.380 nan 0.000 0.567 55 P HA 0.043 nan 4.420 nan 0.000 0.230 55 P C 0.461 177.700 177.300 -0.101 0.000 1.158 55 P CA 0.871 63.907 63.100 -0.108 0.000 0.769 55 P CB 0.562 32.201 31.700 -0.102 0.000 0.807 56 E N -0.399 119.750 120.200 -0.085 0.000 2.201 56 E HA 0.076 4.426 4.350 -0.001 0.000 0.193 56 E C 0.689 177.243 176.600 -0.076 0.000 0.957 56 E CA 0.483 56.839 56.400 -0.073 0.000 0.858 56 E CB -0.058 29.608 29.700 -0.055 0.000 0.816 56 E HN 0.324 nan 8.360 nan 0.000 0.475 57 K N 1.784 122.138 120.400 -0.077 0.000 2.180 57 K HA 0.083 4.403 4.320 -0.001 0.000 0.251 57 K C -0.149 176.369 176.600 -0.137 0.000 1.014 57 K CA -0.219 56.021 56.287 -0.078 0.000 0.913 57 K CB 0.484 32.953 32.500 -0.051 0.000 1.008 57 K HN -0.055 nan 8.250 nan 0.000 0.490 58 D N 1.793 122.078 120.400 -0.192 0.000 2.256 58 D HA 0.187 4.827 4.640 -0.001 0.000 0.250 58 D C 0.145 176.083 176.300 -0.603 0.000 1.093 58 D CA -0.097 53.685 54.000 -0.364 0.000 0.882 58 D CB 0.966 41.524 40.800 -0.402 0.000 1.185 58 D HN 0.258 nan 8.370 nan 0.000 0.437 59 I N 1.700 121.971 120.570 -0.499 0.000 2.396 59 I HA 0.128 4.297 4.170 -0.001 0.000 0.292 59 I C -0.531 175.241 176.117 -0.575 0.000 0.999 59 I CA -0.661 60.379 61.300 -0.433 0.000 1.310 59 I CB 0.556 38.440 38.000 -0.193 0.000 1.404 59 I HN 0.157 nan 8.210 nan 0.000 0.496 60 Y N 6.171 126.437 120.300 -0.056 0.000 2.335 60 Y HA 0.488 5.038 4.550 -0.001 0.000 0.338 60 Y C -0.387 175.416 175.900 -0.163 0.000 0.977 60 Y CA -0.872 57.153 58.100 -0.125 0.000 1.114 60 Y CB 1.390 39.778 38.460 -0.120 0.000 1.182 60 Y HN 0.314 nan 8.280 nan 0.000 0.463 61 L N 5.140 126.312 121.223 -0.085 0.000 2.366 61 L HA 0.492 4.832 4.340 -0.001 0.000 0.266 61 L C -1.603 175.186 176.870 -0.135 0.000 1.010 61 L CA -0.863 53.928 54.840 -0.081 0.000 0.879 61 L CB -0.117 41.920 42.059 -0.038 0.000 1.228 61 L HN 0.451 nan 8.230 nan 0.000 0.439 62 Y N 5.122 125.346 120.300 -0.126 0.000 2.359 62 Y HA 0.430 4.980 4.550 -0.000 0.000 0.330 62 Y C 0.356 176.316 175.900 0.099 0.000 1.143 62 Y CA 0.115 58.209 58.100 -0.009 0.000 1.318 62 Y CB 0.829 39.275 38.460 -0.024 0.000 1.234 62 Y HN 0.372 nan 8.280 nan 0.000 0.522 63 I N 3.820 124.535 120.570 0.242 0.000 2.466 63 I HA 0.172 4.342 4.170 -0.001 0.000 0.279 63 I C -0.685 175.547 176.117 0.192 0.000 1.033 63 I CA -0.548 60.865 61.300 0.188 0.000 1.123 63 I CB 1.066 39.138 38.000 0.120 0.000 1.237 63 I HN 0.549 nan 8.210 nan 0.000 0.460 64 N N 4.475 123.292 118.700 0.195 0.000 2.776 64 N HA 0.296 5.036 4.740 -0.001 0.000 0.245 64 N C -1.416 174.169 175.510 0.126 0.000 1.121 64 N CA -0.051 53.092 53.050 0.155 0.000 0.852 64 N CB 1.204 39.781 38.487 0.150 0.000 1.142 64 N HN 0.465 nan 8.380 nan 0.000 0.514 65 S N 2.706 118.477 115.700 0.119 0.000 2.547 65 S HA 0.562 5.032 4.470 -0.001 0.000 0.281 65 S C -2.147 172.516 174.600 0.104 0.000 1.118 65 S CA -1.417 56.844 58.200 0.101 0.000 0.947 65 S CB 1.529 64.788 63.200 0.098 0.000 1.053 65 S HN 0.346 nan 8.310 nan 0.000 0.482 66 P HA 0.274 nan 4.420 nan 0.000 0.231 66 P C 0.821 178.173 177.300 0.086 0.000 1.168 66 P CA 1.006 64.169 63.100 0.105 0.000 0.779 66 P CB 0.010 31.764 31.700 0.089 0.000 0.844 67 G N -1.874 106.966 108.800 0.066 0.000 2.260 67 G HA2 0.405 4.365 3.960 -0.001 0.000 0.250 67 G HA3 0.405 4.365 3.960 -0.001 0.000 0.250 67 G C -0.562 174.354 174.900 0.028 0.000 1.340 67 G CA 0.008 45.133 45.100 0.041 0.000 1.056 67 G HN 0.493 nan 8.290 nan 0.000 0.471 68 G N -2.507 106.295 108.800 0.004 0.000 2.340 68 G HA2 0.483 4.443 3.960 -0.001 0.000 0.282 68 G HA3 0.483 4.443 3.960 -0.001 0.000 0.282 68 G C -0.445 174.438 174.900 -0.027 0.000 1.312 68 G CA 0.425 45.523 45.100 -0.005 0.000 0.942 68 G HN 1.800 nan 8.290 nan 0.000 0.495 69 V N 0.972 120.868 119.914 -0.029 0.000 2.644 69 V HA 0.052 4.171 4.120 -0.001 0.000 0.305 69 V C 1.994 178.055 176.094 -0.056 0.000 1.053 69 V CA 0.937 63.210 62.300 -0.045 0.000 1.186 69 V CB 1.056 32.852 31.823 -0.045 0.000 0.895 69 V HN 0.764 nan 8.190 nan 0.000 0.490 70 I N 5.166 125.689 120.570 -0.079 0.000 2.353 70 I HA -0.139 4.031 4.170 -0.001 0.000 0.248 70 I C 2.485 178.552 176.117 -0.084 0.000 1.119 70 I CA 2.309 63.544 61.300 -0.108 0.000 1.417 70 I CB -0.329 37.586 38.000 -0.142 0.000 1.078 70 I HN 0.955 nan 8.210 nan 0.000 0.421 71 T N -1.025 113.491 114.554 -0.063 0.000 2.746 71 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 71 T C 2.058 176.744 174.700 -0.023 0.000 1.039 71 T CA 1.125 63.199 62.100 -0.043 0.000 1.142 71 T CB -1.138 67.704 68.868 -0.043 0.000 0.866 71 T HN 0.302 nan 8.240 nan 0.000 0.444 72 A N 2.008 124.812 122.820 -0.027 0.000 1.892 72 A HA 0.154 4.474 4.320 -0.001 0.000 0.218 72 A C 2.746 180.344 177.584 0.024 0.000 1.188 72 A CA 1.926 53.957 52.037 -0.009 0.000 0.631 72 A CB -1.624 17.364 19.000 -0.019 0.000 0.822 72 A HN 0.643 nan 8.150 nan 0.000 0.447 73 G N -1.776 107.038 108.800 0.023 0.000 2.430 73 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.216 73 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.216 73 G C 1.381 176.360 174.900 0.131 0.000 1.146 73 G CA 0.956 46.099 45.100 0.072 0.000 0.793 73 G HN 0.318 nan 8.290 nan 0.000 0.537 74 M N 2.120 121.763 119.600 0.072 0.000 2.394 74 M HA 0.000 4.480 4.480 -0.001 0.000 0.264 74 M C 2.751 179.154 176.300 0.172 0.000 1.073 74 M CA 1.142 56.519 55.300 0.128 0.000 1.111 74 M CB -0.586 32.023 32.600 0.015 0.000 1.401 74 M HN 0.399 nan 8.290 nan 0.000 0.448 75 S N 0.112 115.876 115.700 0.106 0.000 2.395 75 S HA -0.031 4.438 4.470 -0.001 0.000 0.225 75 S C 1.872 176.535 174.600 0.105 0.000 1.027 75 S CA 0.513 58.765 58.200 0.086 0.000 0.965 75 S CB -0.354 62.874 63.200 0.047 0.000 0.812 75 S HN 0.261 nan 8.310 nan 0.000 0.482 76 I N 1.223 121.866 120.570 0.121 0.000 2.202 76 I HA -0.059 4.111 4.170 -0.001 0.000 0.242 76 I C 2.378 178.576 176.117 0.136 0.000 1.091 76 I CA 1.129 62.498 61.300 0.116 0.000 1.368 76 I CB -1.704 36.365 38.000 0.115 0.000 1.058 76 I HN 0.333 nan 8.210 nan 0.000 0.410 77 Y N 2.235 122.589 120.300 0.091 0.000 2.097 77 Y HA -0.295 4.255 4.550 -0.001 0.000 0.282 77 Y C 2.374 178.322 175.900 0.080 0.000 1.152 77 Y CA 2.048 60.204 58.100 0.094 0.000 1.136 77 Y CB -0.270 38.327 38.460 0.228 0.000 0.975 77 Y HN 0.190 nan 8.280 nan 0.000 0.498 78 D N -0.925 119.586 120.400 0.183 0.000 2.178 78 D HA -0.130 4.509 4.640 -0.001 0.000 0.202 78 D C 2.055 178.380 176.300 0.041 0.000 0.974 78 D CA 1.741 55.795 54.000 0.089 0.000 0.841 78 D CB -0.173 40.719 40.800 0.154 0.000 0.953 78 D HN 0.414 nan 8.370 nan 0.000 0.478 79 T N 0.787 115.375 114.554 0.056 0.000 2.788 79 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 79 T C 2.122 176.860 174.700 0.063 0.000 1.044 79 T CA 0.874 63.031 62.100 0.096 0.000 1.139 79 T CB -0.070 68.847 68.868 0.083 0.000 0.867 79 T HN 0.156 nan 8.240 nan 0.000 0.454 80 M N 0.799 120.375 119.600 -0.038 0.000 2.159 80 M HA -0.101 4.378 4.480 -0.001 0.000 0.263 80 M C 2.485 178.714 176.300 -0.119 0.000 1.063 80 M CA 1.201 56.441 55.300 -0.100 0.000 1.110 80 M CB -0.271 32.226 32.600 -0.171 0.000 1.374 80 M HN 0.077 nan 8.290 nan 0.000 0.411 81 Q N -0.410 119.303 119.800 -0.144 0.000 2.096 81 Q HA -0.054 4.285 4.340 -0.001 0.000 0.197 81 Q C 1.997 178.008 176.000 0.018 0.000 0.964 81 Q CA 1.344 57.086 55.803 -0.101 0.000 0.838 81 Q CB -0.885 27.776 28.738 -0.129 0.000 0.906 81 Q HN 0.495 nan 8.270 nan 0.000 0.444 82 F N 2.705 122.611 119.950 -0.074 0.000 2.075 82 F HA -0.076 4.450 4.527 -0.001 0.000 0.297 82 F C 1.217 176.991 175.800 -0.044 0.000 1.113 82 F CA 0.330 58.305 58.000 -0.042 0.000 1.218 82 F CB -0.318 38.667 39.000 -0.024 0.000 0.984 82 F HN 0.035 nan 8.300 nan 0.000 0.472 83 I N 0.123 120.576 120.570 -0.195 0.000 2.692 83 I HA 0.037 4.207 4.170 -0.001 0.000 0.284 83 I C 1.476 177.443 176.117 -0.250 0.000 1.159 83 I CA -0.280 60.834 61.300 -0.310 0.000 1.423 83 I CB 0.802 38.725 38.000 -0.128 0.000 1.380 83 I HN 0.157 nan 8.210 nan 0.000 0.580 84 K N 4.513 124.758 120.400 -0.259 0.000 2.097 84 K HA 0.108 4.427 4.320 -0.001 0.000 0.205 84 K C -1.478 175.036 176.600 -0.142 0.000 1.050 84 K CA 0.300 56.476 56.287 -0.185 0.000 0.938 84 K CB -0.998 31.399 32.500 -0.170 0.000 0.718 84 K HN 0.589 nan 8.250 nan 0.000 0.442 85 P HA -0.053 nan 4.420 nan 0.000 0.265 85 P C -1.085 176.135 177.300 -0.134 0.000 1.187 85 P CA 0.319 63.338 63.100 -0.135 0.000 0.766 85 P CB 0.432 32.048 31.700 -0.141 0.000 0.820 86 D N 1.199 121.519 120.400 -0.134 0.000 2.372 86 D HA 0.135 4.774 4.640 -0.001 0.000 0.243 86 D C -0.208 175.992 176.300 -0.168 0.000 1.121 86 D CA 0.236 54.159 54.000 -0.130 0.000 0.898 86 D CB 0.604 41.340 40.800 -0.107 0.000 1.202 86 D HN -0.047 nan 8.370 nan 0.000 0.428 87 V N 1.960 121.787 119.914 -0.145 0.000 2.289 87 V HA 0.103 4.223 4.120 -0.001 0.000 0.272 87 V C 0.362 176.386 176.094 -0.117 0.000 1.026 87 V CA -0.645 61.564 62.300 -0.152 0.000 0.807 87 V CB 1.152 32.901 31.823 -0.123 0.000 1.044 87 V HN 0.451 nan 8.190 nan 0.000 0.443 88 S N 3.838 119.472 115.700 -0.111 0.000 2.531 88 S HA 0.369 4.839 4.470 -0.001 0.000 0.279 88 S C 0.515 175.122 174.600 0.012 0.000 1.305 88 S CA -0.190 58.020 58.200 0.017 0.000 1.058 88 S CB 0.488 63.812 63.200 0.207 0.000 0.899 88 S HN 0.909 nan 8.310 nan 0.000 0.493 89 T N 4.063 118.622 114.554 0.008 0.000 2.758 89 T HA 0.575 4.925 4.350 -0.001 0.000 0.285 89 T C -0.309 174.403 174.700 0.020 0.000 0.981 89 T CA -0.945 61.141 62.100 -0.022 0.000 0.965 89 T CB 0.429 69.279 68.868 -0.029 0.000 0.927 89 T HN 0.387 nan 8.240 nan 0.000 0.448 90 I N 2.923 123.429 120.570 -0.107 0.000 2.336 90 I HA 0.319 4.489 4.170 -0.001 0.000 0.292 90 I C 0.622 176.760 176.117 0.036 0.000 0.991 90 I CA -1.371 59.892 61.300 -0.062 0.000 1.227 90 I CB 0.686 38.461 38.000 -0.374 0.000 1.366 90 I HN 0.856 nan 8.210 nan 0.000 0.466 91 C N 9.359 128.723 119.300 0.106 0.000 2.307 91 C HA 0.762 5.222 4.460 -0.001 0.000 0.340 91 C C 0.263 175.347 174.990 0.156 0.000 1.275 91 C CA -0.556 58.541 59.018 0.130 0.000 1.811 91 C CB -0.173 27.633 27.740 0.111 0.000 2.372 91 C HN 0.880 nan 8.230 nan 0.000 0.531 92 M N 6.206 125.916 119.600 0.183 0.000 2.644 92 M HA 0.688 5.167 4.480 -0.001 0.000 0.304 92 M C 0.725 177.105 176.300 0.133 0.000 1.215 92 M CA 0.466 55.864 55.300 0.164 0.000 0.871 92 M CB 1.556 34.280 32.600 0.207 0.000 1.740 92 M HN 1.130 nan 8.290 nan 0.000 0.464 93 G N 1.965 110.824 108.800 0.098 0.000 4.430 93 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.332 93 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.332 93 G C -0.238 174.710 174.900 0.080 0.000 1.338 93 G CA 1.077 46.222 45.100 0.075 0.000 1.024 93 G HN 1.337 nan 8.290 nan 0.000 0.750 94 Q N -0.736 119.128 119.800 0.106 0.000 2.391 94 Q HA 0.719 5.059 4.340 -0.001 0.000 0.279 94 Q C -1.042 175.048 176.000 0.150 0.000 1.028 94 Q CA -0.381 55.506 55.803 0.140 0.000 0.836 94 Q CB 1.906 30.736 28.738 0.153 0.000 1.414 94 Q HN 1.893 nan 8.270 nan 0.000 0.397 95 A N 1.306 124.222 122.820 0.160 0.000 2.311 95 A HA 0.908 5.228 4.320 -0.001 0.000 0.306 95 A C -1.091 176.570 177.584 0.130 0.000 1.189 95 A CA -0.055 52.062 52.037 0.134 0.000 0.791 95 A CB 1.380 20.446 19.000 0.110 0.000 1.172 95 A HN 0.967 nan 8.150 nan 0.000 0.481 96 A N 2.208 125.096 122.820 0.113 0.000 2.449 96 A HA 0.848 5.168 4.320 -0.001 0.000 0.302 96 A C 0.615 178.223 177.584 0.039 0.000 1.048 96 A CA 0.299 52.375 52.037 0.065 0.000 0.708 96 A CB 0.641 19.721 19.000 0.132 0.000 1.274 96 A HN 2.086 nan 8.150 nan 0.000 0.410 97 S N -0.088 115.610 115.700 -0.004 0.000 4.112 97 S HA -0.351 4.119 4.470 -0.001 0.000 0.602 97 S C 1.532 176.149 174.600 0.028 0.000 1.939 97 S CA 2.053 60.246 58.200 -0.012 0.000 4.230 97 S CB -1.280 61.903 63.200 -0.029 0.000 0.245 97 S HN 1.753 nan 8.310 nan 0.000 0.530 98 M N 2.640 122.246 119.600 0.010 0.000 2.202 98 M HA 0.043 4.522 4.480 -0.001 0.000 0.262 98 M C 1.912 178.291 176.300 0.132 0.000 1.063 98 M CA 2.554 57.879 55.300 0.042 0.000 1.097 98 M CB -1.184 31.414 32.600 -0.004 0.000 1.382 98 M HN 0.604 nan 8.290 nan 0.000 0.413 99 G N -0.848 108.013 108.800 0.101 0.000 2.421 99 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.216 99 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.216 99 G C 1.577 176.545 174.900 0.114 0.000 1.171 99 G CA 1.042 46.208 45.100 0.110 0.000 0.775 99 G HN 0.657 nan 8.290 nan 0.000 0.543 100 A N 0.484 123.367 122.820 0.104 0.000 1.883 100 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 100 A C 2.209 179.857 177.584 0.106 0.000 1.186 100 A CA 1.770 53.861 52.037 0.089 0.000 0.624 100 A CB -0.681 18.355 19.000 0.061 0.000 0.822 100 A HN 0.430 nan 8.150 nan 0.000 0.444 101 F N 0.441 120.386 119.950 -0.009 0.000 2.126 101 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 101 F C 1.914 177.712 175.800 -0.003 0.000 1.096 101 F CA 1.894 59.880 58.000 -0.023 0.000 1.255 101 F CB -0.216 38.751 39.000 -0.056 0.000 0.997 101 F HN 0.152 nan 8.300 nan 0.000 0.479 102 L N -0.675 120.628 121.223 0.134 0.000 2.093 102 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 102 L C 2.373 179.217 176.870 -0.044 0.000 1.085 102 L CA 0.681 55.555 54.840 0.056 0.000 0.755 102 L CB -0.819 41.319 42.059 0.133 0.000 0.904 102 L HN 0.276 nan 8.230 nan 0.000 0.435 103 L N -0.323 120.895 121.223 -0.009 0.000 1.970 103 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 103 L C 2.540 179.364 176.870 -0.078 0.000 1.071 103 L CA 2.528 57.357 54.840 -0.019 0.000 0.751 103 L CB -1.080 40.993 42.059 0.024 0.000 0.889 103 L HN 0.182 nan 8.230 nan 0.000 0.432 104 T N -1.146 113.346 114.554 -0.103 0.000 3.007 104 T HA -0.018 4.331 4.350 -0.001 0.000 0.270 104 T C 1.615 176.153 174.700 -0.269 0.000 1.107 104 T CA 0.943 62.967 62.100 -0.126 0.000 1.118 104 T CB -0.353 68.476 68.868 -0.066 0.000 0.889 104 T HN 0.533 nan 8.240 nan 0.000 0.506 105 A N 0.362 122.913 122.820 -0.448 0.000 2.206 105 A HA 0.483 4.803 4.320 -0.001 0.000 0.211 105 A C 1.431 178.789 177.584 -0.378 0.000 1.158 105 A CA 0.452 52.058 52.037 -0.718 0.000 0.761 105 A CB -0.817 17.867 19.000 -0.527 0.000 0.801 105 A HN 0.580 nan 8.150 nan 0.000 0.473 106 G N -0.899 107.775 108.800 -0.209 0.000 2.684 106 G HA2 0.443 4.403 3.960 -0.001 0.000 0.255 106 G HA3 0.443 4.403 3.960 -0.001 0.000 0.255 106 G C 0.494 175.336 174.900 -0.096 0.000 1.219 106 G CA -0.005 45.014 45.100 -0.136 0.000 0.901 106 G HN 0.851 nan 8.290 nan 0.000 0.548 107 A N -0.083 122.685 122.820 -0.087 0.000 2.531 107 A HA 0.271 4.591 4.320 -0.001 0.000 0.236 107 A C 0.818 178.363 177.584 -0.064 0.000 1.062 107 A CA 0.136 52.133 52.037 -0.068 0.000 0.760 107 A CB 0.044 19.000 19.000 -0.072 0.000 0.995 107 A HN 0.622 nan 8.150 nan 0.000 0.501 108 K N 1.000 121.372 120.400 -0.046 0.000 2.511 108 K HA 0.217 4.536 4.320 -0.001 0.000 0.280 108 K C 1.303 177.857 176.600 -0.078 0.000 1.008 108 K CA 1.129 57.385 56.287 -0.052 0.000 1.050 108 K CB 0.020 32.495 32.500 -0.041 0.000 0.889 108 K HN 1.467 nan 8.250 nan 0.000 0.484 109 G N 2.918 111.652 108.800 -0.111 0.000 2.175 109 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.265 109 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.265 109 G C 0.170 174.932 174.900 -0.228 0.000 0.979 109 G CA 0.749 45.762 45.100 -0.145 0.000 0.663 109 G HN 0.654 nan 8.290 nan 0.000 0.533 110 K N -0.292 119.960 120.400 -0.248 0.000 2.934 110 K HA 0.290 4.609 4.320 -0.001 0.000 0.210 110 K C 0.413 176.781 176.600 -0.386 0.000 1.122 110 K CA -0.362 55.778 56.287 -0.244 0.000 1.033 110 K CB 0.820 33.329 32.500 0.015 0.000 0.779 110 K HN 0.263 nan 8.250 nan 0.000 0.459 111 R N 0.814 120.937 120.500 -0.627 0.000 2.360 111 R HA 0.413 4.753 4.340 -0.001 0.000 0.318 111 R C -1.032 174.958 176.300 -0.516 0.000 0.950 111 R CA -0.504 55.364 56.100 -0.387 0.000 0.837 111 R CB 0.799 30.973 30.300 -0.210 0.000 1.165 111 R HN -0.055 nan 8.270 nan 0.000 0.458 112 F N 0.743 120.681 119.950 -0.019 0.000 2.579 112 F HA 0.523 5.050 4.527 -0.000 0.000 0.324 112 F C 0.093 175.895 175.800 0.003 0.000 1.058 112 F CA -0.837 57.157 58.000 -0.009 0.000 0.944 112 F CB 1.739 40.724 39.000 -0.025 0.000 1.245 112 F HN 0.317 nan 8.300 nan 0.000 0.477 113 C N 3.146 122.585 119.300 0.231 0.000 2.498 113 C HA 0.616 5.076 4.460 -0.001 0.000 0.316 113 C C -0.675 174.396 174.990 0.135 0.000 1.209 113 C CA -0.865 58.243 59.018 0.151 0.000 1.518 113 C CB 0.955 28.762 27.740 0.111 0.000 2.147 113 C HN 0.428 nan 8.230 nan 0.000 0.483 114 L N 5.067 126.355 121.223 0.109 0.000 2.436 114 L HA 0.277 4.617 4.340 -0.001 0.000 0.265 114 L C -1.183 175.722 176.870 0.059 0.000 1.168 114 L CA -1.670 53.213 54.840 0.071 0.000 0.815 114 L CB 0.157 42.257 42.059 0.070 0.000 1.109 114 L HN 0.431 nan 8.230 nan 0.000 0.462 115 P HA -0.121 nan 4.420 nan 0.000 0.216 115 P C 0.233 177.556 177.300 0.038 0.000 1.150 115 P CA 1.396 64.517 63.100 0.036 0.000 0.837 115 P CB 0.215 31.925 31.700 0.017 0.000 0.786 116 N N -0.990 117.728 118.700 0.031 0.000 2.558 116 N HA 0.160 4.900 4.740 -0.001 0.000 0.281 116 N C -0.492 175.041 175.510 0.038 0.000 1.219 116 N CA -0.148 52.919 53.050 0.029 0.000 0.942 116 N CB -0.002 38.494 38.487 0.015 0.000 1.241 116 N HN -0.034 nan 8.380 nan 0.000 0.511 117 S N 0.567 116.302 115.700 0.057 0.000 2.586 117 S HA 0.372 4.842 4.470 -0.001 0.000 0.274 117 S C 0.219 174.870 174.600 0.085 0.000 1.281 117 S CA -0.446 57.799 58.200 0.075 0.000 1.035 117 S CB 1.143 64.399 63.200 0.095 0.000 0.962 117 S HN 0.287 nan 8.310 nan 0.000 0.512 118 R N 1.938 122.502 120.500 0.107 0.000 2.360 118 R HA 0.518 4.857 4.340 -0.001 0.000 0.318 118 R C -1.309 175.173 176.300 0.302 0.000 0.950 118 R CA -0.448 55.761 56.100 0.181 0.000 0.837 118 R CB 1.456 31.783 30.300 0.045 0.000 1.165 118 R HN 0.352 nan 8.270 nan 0.000 0.458 119 V N 4.492 124.569 119.914 0.271 0.000 2.612 119 V HA 0.533 4.653 4.120 -0.001 0.000 0.301 119 V C 0.058 176.170 176.094 0.030 0.000 1.046 119 V CA -0.729 61.672 62.300 0.167 0.000 0.946 119 V CB 1.813 33.684 31.823 0.080 0.000 1.003 119 V HN 0.746 nan 8.190 nan 0.000 0.459 120 M N 5.797 125.291 119.600 -0.177 0.000 2.386 120 M HA 0.699 5.178 4.480 -0.001 0.000 0.293 120 M C -1.516 174.636 176.300 -0.247 0.000 1.120 120 M CA -0.605 54.391 55.300 -0.506 0.000 0.909 120 M CB 2.083 33.982 32.600 -1.169 0.000 1.661 120 M HN 0.733 nan 8.290 nan 0.000 0.452 121 I N 1.020 121.455 120.570 -0.224 0.000 2.493 121 I HA 0.882 5.052 4.170 -0.001 0.000 0.298 121 I C -0.823 175.279 176.117 -0.025 0.000 0.998 121 I CA -0.569 60.669 61.300 -0.104 0.000 1.137 121 I CB 1.757 39.694 38.000 -0.106 0.000 1.310 121 I HN 1.044 nan 8.210 nan 0.000 0.445 122 H N 2.324 121.326 119.070 -0.113 0.000 2.863 122 H HA 0.148 4.704 4.556 -0.001 0.000 0.221 122 H C -1.900 173.377 175.328 -0.086 0.000 1.203 122 H CA -0.434 55.555 56.048 -0.099 0.000 1.671 122 H CB 0.220 29.912 29.762 -0.116 0.000 1.679 122 H HN 0.870 nan 8.280 nan 0.000 0.420 139 C N 0.164 119.365 119.300 -0.165 0.000 2.403 139 C HA 0.394 4.854 4.460 -0.001 0.000 0.380 139 C C 2.300 177.256 174.990 -0.057 0.000 1.490 139 C CA 0.832 59.742 59.018 -0.180 0.000 2.457 139 C CB -0.578 26.973 27.740 -0.315 0.000 2.341 139 C HN 0.747 nan 8.230 nan 0.000 0.626 140 R N 1.576 122.077 120.500 0.003 0.000 2.211 140 R HA -0.114 4.226 4.340 -0.001 0.000 0.240 140 R C 1.843 178.140 176.300 -0.005 0.000 1.144 140 R CA 1.919 58.023 56.100 0.006 0.000 0.992 140 R CB -0.750 29.571 30.300 0.036 0.000 0.869 140 R HN 0.743 nan 8.270 nan 0.000 0.462 141 E N 0.005 120.203 120.200 -0.004 0.000 2.204 141 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 141 E C 1.607 178.186 176.600 -0.036 0.000 0.990 141 E CA 1.158 57.548 56.400 -0.016 0.000 0.821 141 E CB -0.203 29.490 29.700 -0.012 0.000 0.750 141 E HN 0.457 nan 8.360 nan 0.000 0.477 142 I N -0.293 120.251 120.570 -0.044 0.000 2.179 142 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 142 I C 2.122 178.205 176.117 -0.057 0.000 1.088 142 I CA 0.693 61.958 61.300 -0.059 0.000 1.357 142 I CB -0.188 37.773 38.000 -0.065 0.000 1.051 142 I HN 0.224 nan 8.210 nan 0.000 0.409 143 L N 0.755 121.952 121.223 -0.044 0.000 2.093 143 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 143 L C 2.337 179.185 176.870 -0.036 0.000 1.085 143 L CA 1.866 56.684 54.840 -0.037 0.000 0.755 143 L CB -0.502 41.541 42.059 -0.026 0.000 0.904 143 L HN 0.065 nan 8.230 nan 0.000 0.435 144 K N -1.602 118.778 120.400 -0.033 0.000 2.167 144 K HA -0.016 4.304 4.320 -0.001 0.000 0.203 144 K C 1.918 178.491 176.600 -0.044 0.000 1.052 144 K CA 1.105 57.374 56.287 -0.031 0.000 0.956 144 K CB -0.027 32.460 32.500 -0.021 0.000 0.735 144 K HN 0.201 nan 8.250 nan 0.000 0.451 145 V N 1.948 121.828 119.914 -0.058 0.000 2.379 145 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 145 V C 2.343 178.374 176.094 -0.105 0.000 1.044 145 V CA 1.551 63.801 62.300 -0.083 0.000 1.036 145 V CB -0.337 31.431 31.823 -0.091 0.000 0.664 145 V HN 0.309 nan 8.190 nan 0.000 0.453 146 K N 0.547 120.891 120.400 -0.094 0.000 2.063 146 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 146 K C 2.129 178.686 176.600 -0.072 0.000 1.048 146 K CA 1.695 57.924 56.287 -0.097 0.000 0.928 146 K CB -0.634 31.818 32.500 -0.079 0.000 0.713 146 K HN 0.489 nan 8.250 nan 0.000 0.442 147 G N 0.881 109.651 108.800 -0.051 0.000 2.462 147 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 147 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 147 G C 1.558 176.443 174.900 -0.025 0.000 1.121 147 G CA 0.695 45.777 45.100 -0.030 0.000 0.758 147 G HN 0.328 nan 8.290 nan 0.000 0.559 148 R N -0.937 119.537 120.500 -0.043 0.000 2.112 148 R HA 0.107 4.446 4.340 -0.001 0.000 0.216 148 R C 2.552 178.832 176.300 -0.033 0.000 1.080 148 R CA 0.348 56.428 56.100 -0.033 0.000 0.996 148 R CB -0.150 30.120 30.300 -0.049 0.000 0.902 148 R HN 0.179 nan 8.270 nan 0.000 0.449 149 M N 1.324 120.860 119.600 -0.106 0.000 2.082 149 M HA -0.205 4.275 4.480 -0.001 0.000 0.258 149 M C 1.668 177.997 176.300 0.048 0.000 1.071 149 M CA 1.660 56.880 55.300 -0.133 0.000 1.103 149 M CB -1.477 30.980 32.600 -0.239 0.000 1.307 149 M HN 0.127 nan 8.290 nan 0.000 0.409 150 N N 0.590 119.301 118.700 0.018 0.000 2.094 150 N HA -0.181 4.559 4.740 -0.001 0.000 0.191 150 N C 1.691 177.246 175.510 0.075 0.000 1.023 150 N CA 1.426 54.508 53.050 0.053 0.000 0.857 150 N CB -0.434 38.068 38.487 0.025 0.000 1.013 150 N HN 0.525 nan 8.380 nan 0.000 0.426 151 E N 0.558 120.793 120.200 0.059 0.000 2.017 151 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 151 E C 2.174 178.832 176.600 0.096 0.000 0.997 151 E CA 0.839 57.275 56.400 0.059 0.000 0.804 151 E CB -0.185 29.540 29.700 0.042 0.000 0.757 151 E HN 0.255 nan 8.360 nan 0.000 0.448 152 L N 0.364 121.683 121.223 0.159 0.000 2.083 152 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 152 L C 2.642 179.681 176.870 0.282 0.000 1.083 152 L CA 0.610 55.598 54.840 0.248 0.000 0.752 152 L CB -0.298 41.956 42.059 0.326 0.000 0.899 152 L HN 0.257 nan 8.230 nan 0.000 0.433 153 M N -0.424 119.348 119.600 0.286 0.000 2.106 153 M HA -0.237 4.242 4.480 -0.001 0.000 0.259 153 M C 2.580 178.971 176.300 0.152 0.000 1.068 153 M CA 2.134 57.566 55.300 0.221 0.000 1.100 153 M CB -1.101 31.640 32.600 0.235 0.000 1.351 153 M HN 0.354 nan 8.290 nan 0.000 0.404 154 A N 0.759 123.644 122.820 0.108 0.000 1.865 154 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 154 A C 1.992 179.579 177.584 0.005 0.000 1.191 154 A CA 1.998 54.062 52.037 0.045 0.000 0.623 154 A CB -0.985 18.034 19.000 0.031 0.000 0.826 154 A HN 0.554 nan 8.150 nan 0.000 0.444 155 L N -3.542 117.673 121.223 -0.014 0.000 2.313 155 L HA 0.055 4.394 4.340 -0.001 0.000 0.214 155 L C 1.892 178.659 176.870 -0.171 0.000 1.119 155 L CA 1.899 56.678 54.840 -0.102 0.000 0.809 155 L CB -1.058 40.916 42.059 -0.142 0.000 0.933 155 L HN 0.385 nan 8.230 nan 0.000 0.449 156 H N 0.145 119.205 119.070 -0.016 0.000 2.497 156 H HA 0.116 4.671 4.556 -0.000 0.000 0.282 156 H C 1.936 177.238 175.328 -0.044 0.000 1.003 156 H CA 1.653 57.678 56.048 -0.039 0.000 1.307 156 H CB 0.165 29.884 29.762 -0.072 0.000 1.437 156 H HN 0.627 nan 8.280 nan 0.000 0.544 157 T N -3.592 111.001 114.554 0.066 0.000 3.044 157 T HA 0.212 4.562 4.350 -0.001 0.000 0.255 157 T C 1.816 176.474 174.700 -0.070 0.000 1.073 157 T CA 0.880 62.980 62.100 -0.000 0.000 1.125 157 T CB 0.336 69.198 68.868 -0.010 0.000 0.908 157 T HN 0.402 nan 8.240 nan 0.000 0.480 158 G N 0.841 109.600 108.800 -0.069 0.000 2.175 158 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.244 158 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.244 158 G C 0.162 174.998 174.900 -0.107 0.000 0.982 158 G CA 0.037 45.087 45.100 -0.085 0.000 0.641 158 G HN 0.606 nan 8.290 nan 0.000 0.527 159 Q N 0.728 120.441 119.800 -0.146 0.000 2.526 159 Q HA 0.526 4.865 4.340 -0.001 0.000 0.207 159 Q C 1.074 177.026 176.000 -0.080 0.000 1.078 159 Q CA 0.645 56.348 55.803 -0.168 0.000 1.041 159 Q CB 0.885 29.456 28.738 -0.278 0.000 1.228 159 Q HN 0.804 nan 8.270 nan 0.000 0.603 160 S N -0.935 114.730 115.700 -0.058 0.000 2.687 160 S HA 0.284 4.754 4.470 -0.001 0.000 0.283 160 S C 1.134 175.737 174.600 0.005 0.000 1.170 160 S CA -0.667 57.520 58.200 -0.022 0.000 1.008 160 S CB 0.662 63.852 63.200 -0.017 0.000 1.026 160 S HN 0.428 nan 8.310 nan 0.000 0.541 161 L N 1.048 122.278 121.223 0.013 0.000 2.012 161 L HA -0.043 4.297 4.340 -0.001 0.000 0.210 161 L C 2.801 179.691 176.870 0.033 0.000 1.073 161 L CA 2.116 56.972 54.840 0.027 0.000 0.748 161 L CB -1.238 40.832 42.059 0.019 0.000 0.891 161 L HN 0.960 nan 8.230 nan 0.000 0.431 162 E N -0.619 119.595 120.200 0.023 0.000 2.108 162 E HA -0.325 4.025 4.350 -0.001 0.000 0.203 162 E C 2.199 178.825 176.600 0.044 0.000 1.022 162 E CA 1.888 58.304 56.400 0.026 0.000 0.823 162 E CB -0.121 29.589 29.700 0.017 0.000 0.744 162 E HN 0.411 nan 8.360 nan 0.000 0.456 163 Q N -0.508 119.323 119.800 0.052 0.000 2.033 163 Q HA 0.002 4.341 4.340 -0.001 0.000 0.196 163 Q C 2.103 178.197 176.000 0.158 0.000 0.970 163 Q CA 1.445 57.306 55.803 0.097 0.000 0.828 163 Q CB -0.317 28.462 28.738 0.067 0.000 0.895 163 Q HN 0.351 nan 8.270 nan 0.000 0.440 164 I N 1.086 121.752 120.570 0.159 0.000 2.151 164 I HA -0.282 3.888 4.170 -0.001 0.000 0.243 164 I C 1.983 178.164 176.117 0.107 0.000 1.080 164 I CA 1.734 63.144 61.300 0.183 0.000 1.339 164 I CB -1.118 36.969 38.000 0.146 0.000 1.039 164 I HN 0.407 nan 8.210 nan 0.000 0.409 165 E N 0.154 120.397 120.200 0.073 0.000 2.110 165 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 165 E C 2.346 178.971 176.600 0.043 0.000 0.988 165 E CA 0.936 57.364 56.400 0.046 0.000 0.804 165 E CB -0.081 29.639 29.700 0.033 0.000 0.745 165 E HN 0.452 nan 8.360 nan 0.000 0.458 166 R N 0.532 121.062 120.500 0.050 0.000 2.092 166 R HA -0.092 4.248 4.340 -0.001 0.000 0.231 166 R C 1.479 177.798 176.300 0.031 0.000 1.119 166 R CA 1.300 57.423 56.100 0.039 0.000 0.970 166 R CB 0.088 30.415 30.300 0.044 0.000 0.864 166 R HN 0.138 nan 8.270 nan 0.000 0.440 167 D N -0.880 119.543 120.400 0.039 0.000 2.327 167 D HA -0.052 4.587 4.640 -0.001 0.000 0.205 167 D C 1.730 178.010 176.300 -0.033 0.000 0.989 167 D CA 1.306 55.298 54.000 -0.014 0.000 0.873 167 D CB 0.083 40.852 40.800 -0.052 0.000 0.955 167 D HN 0.294 nan 8.370 nan 0.000 0.515 168 T N -1.412 113.149 114.554 0.011 0.000 2.995 168 T HA -0.040 4.310 4.350 -0.001 0.000 0.269 168 T C 1.784 176.548 174.700 0.107 0.000 1.091 168 T CA 0.715 62.838 62.100 0.038 0.000 1.128 168 T CB 0.188 69.075 68.868 0.030 0.000 0.891 168 T HN 0.073 nan 8.240 nan 0.000 0.492 169 E N 1.076 121.315 120.200 0.064 0.000 2.028 169 E HA 0.060 4.410 4.350 -0.001 0.000 0.190 169 E C 1.282 177.878 176.600 -0.008 0.000 0.984 169 E CA 0.044 56.483 56.400 0.064 0.000 0.800 169 E CB 0.135 29.854 29.700 0.031 0.000 0.758 169 E HN 0.391 nan 8.360 nan 0.000 0.448 170 R N 0.620 121.101 120.500 -0.031 0.000 2.698 170 R HA -0.064 4.276 4.340 -0.001 0.000 0.266 170 R C -0.532 175.692 176.300 -0.127 0.000 1.026 170 R CA 0.689 56.746 56.100 -0.071 0.000 1.102 170 R CB 0.472 30.740 30.300 -0.054 0.000 0.978 170 R HN -0.033 nan 8.270 nan 0.000 0.436 171 D N 1.585 121.890 120.400 -0.159 0.000 2.804 171 D HA 0.143 4.782 4.640 -0.001 0.000 0.308 171 D C -0.398 175.811 176.300 -0.153 0.000 1.371 171 D CA -0.225 53.641 54.000 -0.223 0.000 0.823 171 D CB 0.194 40.807 40.800 -0.312 0.000 1.126 171 D HN 0.345 nan 8.370 nan 0.000 0.467 172 R N -0.396 120.032 120.500 -0.120 0.000 2.649 172 R HA 0.387 4.726 4.340 -0.001 0.000 0.270 172 R C -0.466 175.772 176.300 -0.102 0.000 1.105 172 R CA -0.159 55.915 56.100 -0.044 0.000 1.193 172 R CB 0.580 30.862 30.300 -0.031 0.000 1.120 172 R HN -0.102 nan 8.270 nan 0.000 0.561 173 F N 0.800 120.728 119.950 -0.035 0.000 2.497 173 F HA 0.463 4.990 4.527 -0.000 0.000 0.331 173 F C -0.211 175.571 175.800 -0.030 0.000 1.060 173 F CA -0.626 57.358 58.000 -0.027 0.000 0.989 173 F CB 1.349 40.343 39.000 -0.011 0.000 1.245 173 F HN 0.155 nan 8.300 nan 0.000 0.486 174 L N 1.468 122.806 121.223 0.191 0.000 2.385 174 L HA 0.410 4.749 4.340 -0.001 0.000 0.273 174 L C -0.311 176.633 176.870 0.124 0.000 0.990 174 L CA -0.883 54.019 54.840 0.103 0.000 0.821 174 L CB 2.051 44.123 42.059 0.023 0.000 1.279 174 L HN 0.666 nan 8.230 nan 0.000 0.412 175 S N 1.400 117.155 115.700 0.092 0.000 2.589 175 S HA 0.314 4.784 4.470 -0.001 0.000 0.265 175 S C 1.303 175.949 174.600 0.077 0.000 1.342 175 S CA 0.004 58.251 58.200 0.078 0.000 1.005 175 S CB 1.502 64.737 63.200 0.058 0.000 0.909 175 S HN 0.731 nan 8.310 nan 0.000 0.555 176 A N 2.149 125.012 122.820 0.073 0.000 1.903 176 A HA -0.042 4.278 4.320 -0.001 0.000 0.219 176 A C 0.129 177.756 177.584 0.071 0.000 1.191 176 A CA 1.760 53.842 52.037 0.074 0.000 0.638 176 A CB -2.210 16.833 19.000 0.072 0.000 0.823 176 A HN 0.829 nan 8.150 nan 0.000 0.451 177 P HA -0.141 nan 4.420 nan 0.000 0.220 177 P C 0.983 178.323 177.300 0.066 0.000 1.148 177 P CA 1.406 64.542 63.100 0.060 0.000 0.803 177 P CB -0.104 31.628 31.700 0.053 0.000 0.782 178 E N 0.248 120.491 120.200 0.070 0.000 2.046 178 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 178 E C 2.325 178.988 176.600 0.106 0.000 0.982 178 E CA 1.005 57.454 56.400 0.081 0.000 0.800 178 E CB -0.578 29.163 29.700 0.068 0.000 0.756 178 E HN 0.123 nan 8.360 nan 0.000 0.449 179 A N 1.200 124.075 122.820 0.093 0.000 1.948 179 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 179 A C 2.508 180.159 177.584 0.111 0.000 1.177 179 A CA 1.431 53.531 52.037 0.106 0.000 0.636 179 A CB -0.825 18.225 19.000 0.083 0.000 0.815 179 A HN 0.122 nan 8.150 nan 0.000 0.449 180 V N -0.214 119.748 119.914 0.080 0.000 2.295 180 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 180 V C 2.431 178.560 176.094 0.058 0.000 1.049 180 V CA 2.407 64.740 62.300 0.056 0.000 1.024 180 V CB -0.872 30.979 31.823 0.046 0.000 0.648 180 V HN 0.670 nan 8.190 nan 0.000 0.447 181 E N -0.899 119.346 120.200 0.075 0.000 2.023 181 E HA -0.285 4.065 4.350 -0.001 0.000 0.196 181 E C 2.161 178.810 176.600 0.080 0.000 1.003 181 E CA 1.987 58.428 56.400 0.069 0.000 0.809 181 E CB -0.359 29.390 29.700 0.081 0.000 0.755 181 E HN 0.683 nan 8.360 nan 0.000 0.449 182 Y N 0.023 120.330 120.300 0.012 0.000 2.207 182 Y HA -0.201 4.349 4.550 -0.001 0.000 0.287 182 Y C 1.468 177.372 175.900 0.007 0.000 1.156 182 Y CA 1.849 59.955 58.100 0.011 0.000 1.182 182 Y CB 0.102 38.571 38.460 0.015 0.000 0.979 182 Y HN 0.189 nan 8.280 nan 0.000 0.521 183 G N -1.417 107.436 108.800 0.088 0.000 2.143 183 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.175 183 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.175 183 G C 0.719 175.655 174.900 0.060 0.000 1.004 183 G CA 0.248 45.354 45.100 0.011 0.000 0.671 183 G HN 0.401 nan 8.290 nan 0.000 0.512 184 L N -0.130 121.180 121.223 0.145 0.000 2.072 184 L HA 0.239 4.579 4.340 -0.001 0.000 0.205 184 L C 1.821 178.710 176.870 0.032 0.000 1.079 184 L CA 1.864 56.769 54.840 0.108 0.000 0.752 184 L CB -0.369 41.766 42.059 0.126 0.000 0.906 184 L HN 0.503 nan 8.230 nan 0.000 0.436 185 V N -5.405 114.522 119.914 0.022 0.000 3.166 185 V HA 0.432 4.552 4.120 -0.001 0.000 0.317 185 V C -0.027 176.030 176.094 -0.061 0.000 1.136 185 V CA -0.842 61.438 62.300 -0.032 0.000 1.035 185 V CB 1.697 33.518 31.823 -0.003 0.000 1.110 185 V HN -0.067 nan 8.190 nan 0.000 0.450 186 D N 0.901 121.213 120.400 -0.147 0.000 2.584 186 D HA 0.168 4.808 4.640 -0.001 0.000 0.254 186 D C 1.015 177.264 176.300 -0.086 0.000 1.085 186 D CA 1.562 55.471 54.000 -0.152 0.000 0.971 186 D CB 0.380 41.014 40.800 -0.276 0.000 1.103 186 D HN 0.822 nan 8.370 nan 0.000 0.453 187 S N -0.523 115.126 115.700 -0.086 0.000 2.704 187 S HA 0.617 5.087 4.470 -0.001 0.000 0.296 187 S C -0.544 174.156 174.600 0.165 0.000 1.138 187 S CA -0.870 57.368 58.200 0.064 0.000 0.875 187 S CB 1.733 65.007 63.200 0.123 0.000 1.151 187 S HN 0.041 nan 8.310 nan 0.000 0.500 188 I N 1.621 122.289 120.570 0.163 0.000 2.312 188 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 188 I C -0.575 175.637 176.117 0.158 0.000 1.008 188 I CA -0.688 60.706 61.300 0.157 0.000 1.226 188 I CB 1.028 39.087 38.000 0.099 0.000 1.371 188 I HN 0.491 nan 8.210 nan 0.000 0.468 189 L N 7.067 128.379 121.223 0.147 0.000 2.500 189 L HA 0.091 4.430 4.340 -0.001 0.000 0.272 189 L C 0.936 177.802 176.870 -0.007 0.000 1.149 189 L CA 0.387 55.235 54.840 0.014 0.000 0.897 189 L CB 0.510 42.514 42.059 -0.093 0.000 1.178 189 L HN 0.747 nan 8.230 nan 0.000 0.473 190 T N 0.848 115.395 114.554 -0.013 0.000 3.114 190 T HA 0.180 4.530 4.350 -0.001 0.000 0.240 190 T C 0.239 174.757 174.700 -0.303 0.000 0.983 190 T CA 0.298 62.354 62.100 -0.073 0.000 1.151 190 T CB 0.315 69.237 68.868 0.090 0.000 0.974 190 T HN 0.463 nan 8.240 nan 0.000 0.442 191 H N 1.257 120.325 119.070 -0.004 0.000 2.877 191 H HA 0.466 5.022 4.556 -0.001 0.000 0.347 191 H C -0.872 174.440 175.328 -0.026 0.000 1.042 191 H CA -0.967 55.075 56.048 -0.011 0.000 1.276 191 H CB 1.974 31.733 29.762 -0.005 0.000 1.681 191 H HN -0.015 nan 8.280 nan 0.000 0.521 192 R N 2.723 123.257 120.500 0.056 0.000 2.446 192 R HA 0.026 4.366 4.340 -0.001 0.000 0.325 192 R C -0.118 176.203 176.300 0.035 0.000 0.997 192 R CA 0.197 56.304 56.100 0.012 0.000 1.010 192 R CB -0.332 29.961 30.300 -0.013 0.000 0.946 192 R HN 0.591 nan 8.270 nan 0.000 0.422 193 N N 0.000 118.713 118.700 0.021 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.059 53.050 0.015 0.000 0.885 193 N CB 0.000 38.494 38.487 0.012 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667