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 3jrv_1_B DATA FIRST_RESID 6 DATA SEQUENCE DYEDAVFYFV DDDKICSRDS IIDLIDEYIT WRNHVIVFNK DITSCGRLYK DATA SEQUENCE ELXKFDDVAI RYYGIDKINE IVEAXSEGDH YINFTKVHDQ ESLFATIGIC DATA SEQUENCE AKITEHWGYK KISESRFQSL GNITDLXTDD NINILILFLE KKLN 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.421 176.300 0.202 0.000 2.045 6 D CA 0.000 54.078 54.000 0.130 0.000 0.868 6 D CB 0.000 40.895 40.800 0.159 0.000 0.688 7 Y N 1.358 121.756 120.300 0.164 0.000 2.242 7 Y HA 0.086 4.651 4.550 0.026 0.000 0.291 7 Y C 2.328 178.321 175.900 0.155 0.000 1.137 7 Y CA 2.724 60.988 58.100 0.274 0.000 1.181 7 Y CB -0.167 38.593 38.460 0.499 0.000 0.989 7 Y HN 0.492 nan 8.280 nan 0.000 0.527 8 E N -0.291 119.787 120.200 -0.203 0.000 2.171 8 E HA -0.221 4.141 4.350 0.020 0.000 0.197 8 E C 0.743 177.104 176.600 -0.399 0.000 0.997 8 E CA 1.614 57.419 56.400 -0.992 0.000 0.810 8 E CB -0.111 29.110 29.700 -0.797 0.000 0.738 8 E HN 0.458 nan 8.360 nan 0.000 0.467 9 D N 0.101 120.405 120.400 -0.160 0.000 2.358 9 D HA 0.134 4.786 4.640 0.020 0.000 0.224 9 D C -0.302 175.929 176.300 -0.115 0.000 1.123 9 D CA 0.238 54.175 54.000 -0.104 0.000 0.833 9 D CB 0.235 40.996 40.800 -0.065 0.000 0.946 9 D HN 0.188 nan 8.370 nan 0.000 0.505 10 A N 0.610 123.341 122.820 -0.149 0.000 2.565 10 A HA 0.155 4.487 4.320 0.020 0.000 0.237 10 A C 0.441 177.718 177.584 -0.512 0.000 1.053 10 A CA 0.172 52.003 52.037 -0.343 0.000 0.755 10 A CB 0.425 19.125 19.000 -0.501 0.000 0.980 10 A HN 0.034 nan 8.150 nan 0.000 0.506 11 V N 2.976 122.558 119.914 -0.553 0.000 2.483 11 V HA 0.483 4.615 4.120 0.020 0.000 0.295 11 V C -0.621 174.947 176.094 -0.877 0.000 1.035 11 V CA -0.165 61.784 62.300 -0.586 0.000 0.896 11 V CB 1.057 32.575 31.823 -0.508 0.000 0.986 11 V HN 0.655 nan 8.190 nan 0.000 0.447 12 F N 3.615 123.357 119.950 -0.347 0.000 2.444 12 F HA 0.493 5.026 4.527 0.010 0.000 0.342 12 F C 0.333 175.920 175.800 -0.355 0.000 1.121 12 F CA -0.416 57.486 58.000 -0.162 0.000 0.997 12 F CB 1.420 40.410 39.000 -0.017 0.000 1.130 12 F HN 0.427 nan 8.300 nan 0.000 0.454 13 Y N 0.344 120.672 120.300 0.048 0.000 2.509 13 Y HA 0.145 4.710 4.550 0.024 0.000 0.270 13 Y C 1.294 177.001 175.900 -0.322 0.000 1.103 13 Y CA 0.418 58.397 58.100 -0.203 0.000 1.278 13 Y CB 0.053 38.291 38.460 -0.369 0.000 1.087 13 Y HN 0.490 nan 8.280 nan 0.000 0.542 14 F N -2.619 117.408 119.950 0.128 0.000 2.678 14 F HA 0.134 4.672 4.527 0.018 0.000 0.305 14 F C 1.858 177.410 175.800 -0.413 0.000 1.090 14 F CA -0.102 57.894 58.000 -0.006 0.000 1.272 14 F CB -0.091 39.021 39.000 0.187 0.000 1.060 14 F HN -0.181 nan 8.300 nan 0.000 0.576 15 V N 0.293 119.923 119.914 -0.473 0.000 2.594 15 V HA -0.219 3.912 4.120 0.020 0.000 0.253 15 V C 1.225 176.840 176.094 -0.798 0.000 1.069 15 V CA 2.195 63.758 62.300 -1.228 0.000 1.082 15 V CB -0.186 31.166 31.823 -0.785 0.000 0.680 15 V HN 0.185 nan 8.190 nan 0.000 0.469 16 D N -0.617 119.543 120.400 -0.400 0.000 2.363 16 D HA 0.151 4.803 4.640 0.020 0.000 0.214 16 D C 0.123 176.318 176.300 -0.175 0.000 1.093 16 D CA -0.043 53.803 54.000 -0.258 0.000 0.837 16 D CB 0.113 40.812 40.800 -0.167 0.000 0.948 16 D HN 0.472 nan 8.370 nan 0.000 0.507 17 D N 0.640 120.948 120.400 -0.153 0.000 2.341 17 D HA 0.077 4.729 4.640 0.020 0.000 0.245 17 D C 0.843 177.109 176.300 -0.057 0.000 1.106 17 D CA 0.074 54.042 54.000 -0.054 0.000 0.905 17 D CB 1.281 42.116 40.800 0.058 0.000 1.202 17 D HN -0.165 nan 8.370 nan 0.000 0.426 18 D N 0.189 120.566 120.400 -0.038 0.000 2.407 18 D HA 0.064 4.716 4.640 0.020 0.000 0.208 18 D C 0.101 176.379 176.300 -0.035 0.000 1.083 18 D CA 0.334 54.308 54.000 -0.043 0.000 0.844 18 D CB 0.676 41.450 40.800 -0.043 0.000 0.967 18 D HN 0.422 nan 8.370 nan 0.000 0.506 19 K N -0.236 120.157 120.400 -0.012 0.000 2.579 19 K HA 0.579 4.911 4.320 0.020 0.000 0.284 19 K C -1.375 175.242 176.600 0.028 0.000 0.990 19 K CA -0.860 55.422 56.287 -0.009 0.000 0.880 19 K CB 2.218 34.709 32.500 -0.015 0.000 1.488 19 K HN -0.123 nan 8.250 nan 0.000 0.425 20 I N 0.594 121.175 120.570 0.018 0.000 2.607 20 I HA 0.391 4.573 4.170 0.020 0.000 0.290 20 I C -1.086 175.048 176.117 0.029 0.000 1.129 20 I CA -0.488 60.841 61.300 0.047 0.000 1.042 20 I CB 1.677 39.691 38.000 0.024 0.000 1.242 20 I HN 0.976 nan 8.210 nan 0.000 0.421 21 C N 2.349 121.675 119.300 0.043 0.000 3.254 21 C HA 0.615 5.087 4.460 0.020 0.000 0.264 21 C C -0.434 174.576 174.990 0.034 0.000 2.396 21 C CA -0.454 58.581 59.018 0.029 0.000 1.468 21 C CB -1.589 26.161 27.740 0.017 0.000 2.871 21 C HN 0.562 nan 8.230 nan 0.000 0.480 22 S N 0.496 116.224 115.700 0.046 0.000 2.707 22 S HA 0.433 4.914 4.470 0.020 0.000 0.303 22 S C 0.809 175.432 174.600 0.038 0.000 1.132 22 S CA -0.510 57.717 58.200 0.044 0.000 1.046 22 S CB 1.483 64.720 63.200 0.061 0.000 1.004 22 S HN 0.578 nan 8.310 nan 0.000 0.483 23 R N 1.746 122.263 120.500 0.028 0.000 2.103 23 R HA -0.134 4.218 4.340 0.020 0.000 0.242 23 R C 0.399 176.712 176.300 0.022 0.000 1.142 23 R CA 1.517 57.630 56.100 0.022 0.000 0.960 23 R CB -0.044 30.268 30.300 0.020 0.000 0.858 23 R HN 0.577 nan 8.270 nan 0.000 0.439 24 D N -0.736 119.681 120.400 0.029 0.000 2.363 24 D HA -0.018 4.634 4.640 0.020 0.000 0.226 24 D C 0.895 177.222 176.300 0.046 0.000 1.020 24 D CA 0.690 54.708 54.000 0.029 0.000 0.892 24 D CB 0.361 41.177 40.800 0.026 0.000 0.900 24 D HN 0.096 nan 8.370 nan 0.000 0.531 25 S N -0.081 115.656 115.700 0.062 0.000 2.524 25 S HA 0.109 4.591 4.470 0.020 0.000 0.215 25 S C 1.890 176.478 174.600 -0.019 0.000 0.986 25 S CA -0.419 57.846 58.200 0.109 0.000 0.911 25 S CB 0.739 64.078 63.200 0.230 0.000 0.805 25 S HN 0.194 nan 8.310 nan 0.000 0.501 26 I N 1.945 122.492 120.570 -0.038 0.000 2.252 26 I HA -0.124 4.058 4.170 0.020 0.000 0.245 26 I C 2.016 178.081 176.117 -0.088 0.000 1.102 26 I CA 1.398 62.646 61.300 -0.087 0.000 1.385 26 I CB -0.790 37.188 38.000 -0.036 0.000 1.064 26 I HN 0.308 nan 8.210 nan 0.000 0.414 27 I N 0.684 121.230 120.570 -0.040 0.000 2.179 27 I HA -0.313 3.869 4.170 0.020 0.000 0.242 27 I C 2.187 178.296 176.117 -0.014 0.000 1.088 27 I CA 1.365 62.649 61.300 -0.026 0.000 1.357 27 I CB -0.473 37.522 38.000 -0.009 0.000 1.051 27 I HN 0.195 nan 8.210 nan 0.000 0.409 28 D N 0.825 121.233 120.400 0.014 0.000 2.116 28 D HA -0.212 4.439 4.640 0.020 0.000 0.193 28 D C 2.008 178.316 176.300 0.013 0.000 0.998 28 D CA 1.276 55.330 54.000 0.090 0.000 0.836 28 D CB -0.431 40.508 40.800 0.231 0.000 0.951 28 D HN 0.201 nan 8.370 nan 0.000 0.449 29 L N 0.737 121.755 121.223 -0.341 0.000 1.989 29 L HA -0.164 4.188 4.340 0.020 0.000 0.211 29 L C 2.052 178.828 176.870 -0.156 0.000 1.071 29 L CA 1.506 55.974 54.840 -0.619 0.000 0.749 29 L CB -0.506 41.047 42.059 -0.843 0.000 0.890 29 L HN -0.043 nan 8.230 nan 0.000 0.431 30 I N -0.049 120.466 120.570 -0.092 0.000 2.226 30 I HA -0.249 3.933 4.170 0.020 0.000 0.245 30 I C 2.348 178.528 176.117 0.106 0.000 1.100 30 I CA 1.569 62.885 61.300 0.027 0.000 1.374 30 I CB -1.507 36.495 38.000 0.003 0.000 1.057 30 I HN 0.413 nan 8.210 nan 0.000 0.413 31 D N 0.906 121.354 120.400 0.080 0.000 2.104 31 D HA -0.264 4.387 4.640 0.020 0.000 0.194 31 D C 2.185 178.599 176.300 0.190 0.000 0.994 31 D CA 1.638 55.707 54.000 0.114 0.000 0.830 31 D CB -0.013 40.841 40.800 0.090 0.000 0.959 31 D HN 0.418 nan 8.370 nan 0.000 0.452 32 E N -1.603 118.747 120.200 0.250 0.000 2.106 32 E HA -0.224 4.138 4.350 0.020 0.000 0.192 32 E C 2.150 179.020 176.600 0.450 0.000 0.984 32 E CA 0.611 57.258 56.400 0.412 0.000 0.806 32 E CB -0.342 29.688 29.700 0.550 0.000 0.750 32 E HN 0.438 nan 8.360 nan 0.000 0.458 33 Y N 1.146 121.516 120.300 0.117 0.000 2.181 33 Y HA -0.199 4.364 4.550 0.021 0.000 0.288 33 Y C 1.946 177.903 175.900 0.096 0.000 1.146 33 Y CA 1.416 59.426 58.100 -0.151 0.000 1.164 33 Y CB -0.152 38.033 38.460 -0.458 0.000 0.982 33 Y HN 0.069 nan 8.280 nan 0.000 0.515 34 I N -0.068 120.466 120.570 -0.059 0.000 2.286 34 I HA -0.256 3.925 4.170 0.020 0.000 0.248 34 I C 2.187 178.358 176.117 0.089 0.000 1.115 34 I CA 1.721 62.977 61.300 -0.074 0.000 1.392 34 I CB -1.676 36.381 38.000 0.095 0.000 1.065 34 I HN 0.280 nan 8.210 nan 0.000 0.418 35 T N -0.367 114.334 114.554 0.244 0.000 2.777 35 T HA -0.236 4.126 4.350 0.020 0.000 0.266 35 T C 1.567 176.553 174.700 0.476 0.000 1.040 35 T CA 1.422 63.775 62.100 0.421 0.000 1.141 35 T CB -0.401 68.760 68.868 0.488 0.000 0.868 35 T HN 0.519 nan 8.240 nan 0.000 0.444 36 W N 2.385 123.787 121.300 0.171 0.000 2.363 36 W HA -0.101 4.571 4.660 0.020 0.000 0.296 36 W C 2.120 178.591 176.519 -0.080 0.000 1.212 36 W CA 0.731 57.999 57.345 -0.128 0.000 1.260 36 W CB -0.052 29.239 29.460 -0.282 0.000 1.131 36 W HN -0.072 nan 8.180 nan 0.000 0.530 37 R N 0.446 120.888 120.500 -0.098 0.000 2.152 37 R HA -0.181 4.171 4.340 0.020 0.000 0.232 37 R C 1.898 178.119 176.300 -0.131 0.000 1.117 37 R CA 1.482 57.432 56.100 -0.250 0.000 0.981 37 R CB -1.587 28.578 30.300 -0.225 0.000 0.870 37 R HN 0.497 nan 8.270 nan 0.000 0.451 38 N N 0.166 118.901 118.700 0.058 0.000 2.132 38 N HA -0.167 4.584 4.740 0.020 0.000 0.187 38 N C 1.804 177.394 175.510 0.134 0.000 1.038 38 N CA 0.849 54.009 53.050 0.183 0.000 0.846 38 N CB -0.187 38.534 38.487 0.390 0.000 1.012 38 N HN 0.292 nan 8.380 nan 0.000 0.429 39 H N 0.955 120.099 119.070 0.122 0.000 2.352 39 H HA -0.075 4.495 4.556 0.023 0.000 0.299 39 H C 2.072 177.342 175.328 -0.097 0.000 1.097 39 H CA 1.284 57.391 56.048 0.098 0.000 1.311 39 H CB -0.151 29.721 29.762 0.184 0.000 1.377 39 H HN 0.090 nan 8.280 nan 0.000 0.504 40 V N 1.174 120.909 119.914 -0.298 0.000 2.490 40 V HA -0.191 3.941 4.120 0.020 0.000 0.250 40 V C 2.280 178.188 176.094 -0.311 0.000 1.061 40 V CA 1.286 63.318 62.300 -0.447 0.000 1.064 40 V CB -0.426 30.736 31.823 -1.101 0.000 0.670 40 V HN 0.320 nan 8.190 nan 0.000 0.461 41 I N -0.870 119.523 120.570 -0.295 0.000 2.494 41 I HA -0.038 4.144 4.170 0.020 0.000 0.250 41 I C 2.494 178.420 176.117 -0.319 0.000 1.112 41 I CA 1.164 62.283 61.300 -0.301 0.000 1.438 41 I CB -1.241 36.587 38.000 -0.287 0.000 1.111 41 I HN 0.152 nan 8.210 nan 0.000 0.431 42 V N 0.771 120.473 119.914 -0.354 0.000 2.392 42 V HA -0.243 3.889 4.120 0.020 0.000 0.249 42 V C 1.829 177.429 176.094 -0.822 0.000 1.059 42 V CA 1.874 63.811 62.300 -0.605 0.000 1.051 42 V CB -0.681 30.694 31.823 -0.747 0.000 0.658 42 V HN 0.222 nan 8.190 nan 0.000 0.455 43 F N -0.635 119.145 119.950 -0.283 0.000 2.639 43 F HA 0.389 4.913 4.527 -0.005 0.000 0.302 43 F C 1.058 176.755 175.800 -0.172 0.000 1.097 43 F CA -0.477 57.375 58.000 -0.248 0.000 1.294 43 F CB -0.767 38.004 39.000 -0.382 0.000 1.027 43 F HN 0.180 nan 8.300 nan 0.000 0.550 44 N N 1.544 120.192 118.700 -0.088 0.000 2.714 44 N HA -0.216 4.536 4.740 0.020 0.000 0.253 44 N C -0.415 175.081 175.510 -0.025 0.000 1.024 44 N CA 0.317 53.320 53.050 -0.078 0.000 0.726 44 N CB -0.550 37.899 38.487 -0.064 0.000 0.908 44 N HN -0.021 nan 8.380 nan 0.000 0.542 45 K N 0.277 120.664 120.400 -0.022 0.000 2.109 45 K HA 0.247 4.579 4.320 0.020 0.000 0.243 45 K C -0.144 176.460 176.600 0.007 0.000 1.006 45 K CA -0.527 55.777 56.287 0.030 0.000 0.917 45 K CB 0.415 32.972 32.500 0.094 0.000 1.081 45 K HN 0.237 nan 8.250 nan 0.000 0.468 46 D N 1.365 121.803 120.400 0.063 0.000 2.316 46 D HA 0.051 4.703 4.640 0.020 0.000 0.245 46 D C 0.859 177.234 176.300 0.125 0.000 1.171 46 D CA -0.216 53.823 54.000 0.065 0.000 0.856 46 D CB 0.655 41.498 40.800 0.073 0.000 1.090 46 D HN 0.410 nan 8.370 nan 0.000 0.476 47 I N 3.374 123.985 120.570 0.069 0.000 2.756 47 I HA -0.201 3.981 4.170 0.020 0.000 0.262 47 I C 2.000 178.289 176.117 0.286 0.000 1.225 47 I CA 1.335 62.715 61.300 0.134 0.000 1.472 47 I CB 0.168 38.178 38.000 0.016 0.000 1.094 47 I HN 0.517 nan 8.210 nan 0.000 0.454 48 T N -3.477 111.186 114.554 0.182 0.000 3.100 48 T HA 0.119 4.481 4.350 0.020 0.000 0.253 48 T C 1.121 175.902 174.700 0.135 0.000 1.118 48 T CA 0.200 62.389 62.100 0.149 0.000 1.058 48 T CB -0.342 68.579 68.868 0.089 0.000 0.953 48 T HN 0.159 nan 8.240 nan 0.000 0.515 49 S N 2.323 118.122 115.700 0.166 0.000 4.087 49 S HA 0.490 4.972 4.470 0.020 0.000 0.213 49 S C 0.236 174.870 174.600 0.057 0.000 1.415 49 S CA -0.803 57.459 58.200 0.103 0.000 0.893 49 S CB -1.277 61.986 63.200 0.105 0.000 1.529 49 S HN 0.832 nan 8.310 nan 0.000 0.457 50 C N -0.819 118.472 119.300 -0.016 0.000 3.321 50 C HA 0.956 5.428 4.460 0.020 0.000 0.329 50 C C 0.707 175.606 174.990 -0.152 0.000 1.394 50 C CA -0.985 57.913 59.018 -0.200 0.000 1.291 50 C CB 0.644 28.192 27.740 -0.320 0.000 1.606 50 C HN 0.531 nan 8.230 nan 0.000 0.463 51 G N 0.243 108.906 108.800 -0.229 0.000 2.532 51 G HA2 0.533 4.505 3.960 0.020 0.000 0.291 51 G HA3 0.533 4.505 3.960 0.020 0.000 0.291 51 G C 0.397 175.242 174.900 -0.092 0.000 1.349 51 G CA -0.805 44.212 45.100 -0.139 0.000 1.038 51 G HN 0.968 nan 8.290 nan 0.000 0.518 52 R N -1.167 119.290 120.500 -0.072 0.000 2.148 52 R HA -0.026 4.326 4.340 0.020 0.000 0.227 52 R C 2.377 178.631 176.300 -0.076 0.000 1.103 52 R CA 0.427 56.489 56.100 -0.063 0.000 0.983 52 R CB -0.289 29.975 30.300 -0.061 0.000 0.874 52 R HN 0.360 nan 8.270 nan 0.000 0.451 53 L N -0.399 120.785 121.223 -0.065 0.000 2.005 53 L HA -0.159 4.192 4.340 0.020 0.000 0.207 53 L C 1.702 178.533 176.870 -0.065 0.000 1.072 53 L CA 1.813 56.614 54.840 -0.064 0.000 0.744 53 L CB -0.603 41.454 42.059 -0.005 0.000 0.895 53 L HN 0.052 nan 8.230 nan 0.000 0.433 54 Y N 0.464 120.607 120.300 -0.262 0.000 2.224 54 Y HA -0.210 4.350 4.550 0.017 0.000 0.289 54 Y C 2.637 178.379 175.900 -0.263 0.000 1.146 54 Y CA 1.314 59.220 58.100 -0.324 0.000 1.182 54 Y CB -0.682 37.555 38.460 -0.372 0.000 0.983 54 Y HN 0.243 nan 8.280 nan 0.000 0.524 55 K N -0.181 120.211 120.400 -0.013 0.000 2.074 55 K HA -0.255 4.077 4.320 0.020 0.000 0.209 55 K C 2.077 178.594 176.600 -0.139 0.000 1.048 55 K CA 1.843 58.109 56.287 -0.035 0.000 0.926 55 K CB -0.107 32.379 32.500 -0.023 0.000 0.713 55 K HN 0.085 nan 8.250 nan 0.000 0.444 56 E N 0.630 120.700 120.200 -0.215 0.000 2.072 56 E HA -0.039 4.323 4.350 0.020 0.000 0.191 56 E C 0.404 176.620 176.600 -0.638 0.000 0.985 56 E CA 0.717 56.929 56.400 -0.313 0.000 0.801 56 E CB 0.025 29.559 29.700 -0.276 0.000 0.750 56 E HN 0.126 nan 8.360 nan 0.000 0.452 60 F N 2.746 122.684 119.950 -0.020 0.000 2.546 60 F HA -0.055 4.484 4.527 0.020 0.000 0.298 60 F C 1.488 177.323 175.800 0.057 0.000 1.120 60 F CA 0.860 58.852 58.000 -0.013 0.000 1.456 60 F CB -0.538 38.416 39.000 -0.076 0.000 1.088 60 F HN 0.010 nan 8.300 nan 0.000 0.572 61 D N 0.335 120.880 120.400 0.243 0.000 2.117 61 D HA -0.155 4.497 4.640 0.020 0.000 0.197 61 D C 1.827 178.222 176.300 0.159 0.000 0.987 61 D CA 1.386 55.494 54.000 0.180 0.000 0.829 61 D CB -0.270 40.614 40.800 0.141 0.000 0.961 61 D HN 0.174 nan 8.370 nan 0.000 0.460 62 D N -0.242 120.250 120.400 0.154 0.000 2.149 62 D HA -0.068 4.584 4.640 0.020 0.000 0.201 62 D C 2.272 178.655 176.300 0.138 0.000 0.972 62 D CA 0.273 54.352 54.000 0.131 0.000 0.835 62 D CB -0.182 40.688 40.800 0.118 0.000 0.966 62 D HN 0.061 nan 8.370 nan 0.000 0.476 63 V N 1.528 121.540 119.914 0.163 0.000 2.332 63 V HA -0.253 3.879 4.120 0.020 0.000 0.248 63 V C 2.547 178.709 176.094 0.112 0.000 1.055 63 V CA 1.850 64.220 62.300 0.116 0.000 1.038 63 V CB -0.832 31.040 31.823 0.082 0.000 0.651 63 V HN 0.182 nan 8.190 nan 0.000 0.450 64 A N -0.107 122.808 122.820 0.159 0.000 1.877 64 A HA -0.192 4.139 4.320 0.020 0.000 0.216 64 A C 2.197 179.958 177.584 0.295 0.000 1.186 64 A CA 2.022 54.220 52.037 0.268 0.000 0.620 64 A CB -0.577 18.593 19.000 0.284 0.000 0.822 64 A HN 0.495 nan 8.150 nan 0.000 0.443 65 I N -0.936 119.752 120.570 0.196 0.000 2.163 65 I HA -0.295 3.887 4.170 0.020 0.000 0.243 65 I C 2.820 179.015 176.117 0.131 0.000 1.085 65 I CA 1.495 62.887 61.300 0.153 0.000 1.347 65 I CB -0.297 37.765 38.000 0.103 0.000 1.044 65 I HN 0.293 nan 8.210 nan 0.000 0.408 66 R N -0.629 119.940 120.500 0.114 0.000 2.096 66 R HA -0.219 4.132 4.340 0.020 0.000 0.235 66 R C 2.346 178.684 176.300 0.063 0.000 1.127 66 R CA 1.791 57.938 56.100 0.079 0.000 0.968 66 R CB -0.416 29.928 30.300 0.074 0.000 0.861 66 R HN 0.373 nan 8.270 nan 0.000 0.440 67 Y N -0.526 119.718 120.300 -0.093 0.000 2.206 67 Y HA -0.187 4.374 4.550 0.020 0.000 0.292 67 Y C 1.471 177.201 175.900 -0.283 0.000 1.123 67 Y CA 1.447 59.396 58.100 -0.253 0.000 1.142 67 Y CB -0.025 38.173 38.460 -0.436 0.000 1.006 67 Y HN -0.037 nan 8.280 nan 0.000 0.518 68 Y N -0.159 120.211 120.300 0.116 0.000 2.436 68 Y HA 0.363 4.925 4.550 0.020 0.000 0.288 68 Y C 1.327 177.217 175.900 -0.016 0.000 1.112 68 Y CA 0.473 58.587 58.100 0.022 0.000 1.220 68 Y CB -0.150 38.367 38.460 0.094 0.000 1.073 68 Y HN 0.140 nan 8.280 nan 0.000 0.552 69 G N 0.489 109.384 108.800 0.159 0.000 2.716 69 G HA2 -0.253 3.719 3.960 0.020 0.000 0.686 69 G HA3 -0.253 3.719 3.960 0.020 0.000 0.686 69 G C 0.270 175.223 174.900 0.090 0.000 1.337 69 G CA -0.180 44.974 45.100 0.090 0.000 0.829 69 G HN 0.215 nan 8.290 nan 0.000 0.599 70 I N 0.465 121.065 120.570 0.050 0.000 2.315 70 I HA 0.002 4.184 4.170 0.020 0.000 0.248 70 I C 2.151 178.269 176.117 0.002 0.000 1.117 70 I CA 2.310 63.626 61.300 0.027 0.000 1.404 70 I CB -0.198 37.810 38.000 0.014 0.000 1.071 70 I HN 0.580 nan 8.210 nan 0.000 0.419 71 D N 0.578 120.979 120.400 0.002 0.000 2.144 71 D HA -0.163 4.489 4.640 0.020 0.000 0.199 71 D C 2.063 178.347 176.300 -0.028 0.000 0.984 71 D CA 0.947 54.937 54.000 -0.016 0.000 0.834 71 D CB -0.152 40.641 40.800 -0.012 0.000 0.955 71 D HN 0.293 nan 8.370 nan 0.000 0.465 72 K N 0.566 120.963 120.400 -0.004 0.000 2.103 72 K HA 0.033 4.365 4.320 0.020 0.000 0.204 72 K C 2.365 178.907 176.600 -0.095 0.000 1.052 72 K CA 0.089 56.362 56.287 -0.023 0.000 0.945 72 K CB -0.273 32.261 32.500 0.057 0.000 0.722 72 K HN 0.265 nan 8.250 nan 0.000 0.443 73 I N 1.890 122.419 120.570 -0.068 0.000 2.163 73 I HA -0.337 3.845 4.170 0.020 0.000 0.243 73 I C 1.775 177.798 176.117 -0.157 0.000 1.085 73 I CA 1.196 62.416 61.300 -0.134 0.000 1.347 73 I CB -0.364 37.606 38.000 -0.050 0.000 1.044 73 I HN 0.160 nan 8.210 nan 0.000 0.408 74 N N 0.567 119.197 118.700 -0.117 0.000 2.166 74 N HA -0.240 4.511 4.740 0.020 0.000 0.186 74 N C 1.734 177.150 175.510 -0.157 0.000 1.019 74 N CA 1.289 54.255 53.050 -0.139 0.000 0.856 74 N CB -0.353 38.075 38.487 -0.097 0.000 0.993 74 N HN 0.473 nan 8.380 nan 0.000 0.426 75 E N 0.651 120.772 120.200 -0.131 0.000 2.077 75 E HA -0.093 4.269 4.350 0.020 0.000 0.193 75 E C 1.950 178.446 176.600 -0.173 0.000 0.989 75 E CA 0.699 57.021 56.400 -0.130 0.000 0.800 75 E CB -0.035 29.605 29.700 -0.100 0.000 0.746 75 E HN 0.291 nan 8.360 nan 0.000 0.452 76 I N 0.348 120.796 120.570 -0.204 0.000 2.179 76 I HA -0.254 3.928 4.170 0.020 0.000 0.242 76 I C 2.401 178.364 176.117 -0.258 0.000 1.088 76 I CA 0.674 61.832 61.300 -0.238 0.000 1.357 76 I CB -0.166 37.658 38.000 -0.293 0.000 1.051 76 I HN 0.063 nan 8.210 nan 0.000 0.409 77 V N 0.887 120.623 119.914 -0.297 0.000 2.287 77 V HA -0.321 3.811 4.120 0.020 0.000 0.248 77 V C 2.550 178.403 176.094 -0.401 0.000 1.053 77 V CA 2.344 64.394 62.300 -0.417 0.000 1.027 77 V CB -0.666 30.851 31.823 -0.510 0.000 0.646 77 V HN 0.470 nan 8.190 nan 0.000 0.447 78 E N 0.929 120.949 120.200 -0.301 0.000 2.085 78 E HA -0.101 4.261 4.350 0.020 0.000 0.194 78 E C 1.257 177.777 176.600 -0.132 0.000 0.994 78 E CA 1.168 57.453 56.400 -0.192 0.000 0.801 78 E CB -0.433 29.188 29.700 -0.131 0.000 0.743 78 E HN 0.653 nan 8.360 nan 0.000 0.453 82 E N 1.426 121.808 120.200 0.303 0.000 2.511 82 E HA 0.215 4.577 4.350 0.020 0.000 0.196 82 E C 1.273 177.970 176.600 0.162 0.000 1.066 82 E CA 0.858 57.380 56.400 0.203 0.000 0.871 82 E CB 0.027 29.805 29.700 0.130 0.000 0.863 82 E HN 0.857 nan 8.360 nan 0.000 0.520 83 G N 2.062 111.019 108.800 0.262 0.000 2.136 83 G HA2 -0.236 3.736 3.960 0.020 0.000 0.242 83 G HA3 -0.236 3.736 3.960 0.020 0.000 0.242 83 G C 0.436 175.398 174.900 0.103 0.000 0.989 83 G CA 0.408 45.617 45.100 0.183 0.000 0.682 83 G HN 0.190 nan 8.290 nan 0.000 0.522 84 D N -0.484 119.986 120.400 0.117 0.000 2.360 84 D HA 0.207 4.859 4.640 0.020 0.000 0.210 84 D C 0.671 176.829 176.300 -0.237 0.000 1.047 84 D CA 0.561 54.530 54.000 -0.051 0.000 0.854 84 D CB 0.246 41.024 40.800 -0.037 0.000 0.936 84 D HN 0.660 nan 8.370 nan 0.000 0.514 85 H N -1.234 117.822 119.070 -0.023 0.000 2.690 85 H HA 0.330 4.897 4.556 0.019 0.000 0.368 85 H C -0.820 174.536 175.328 0.046 0.000 1.150 85 H CA -0.612 55.412 56.048 -0.039 0.000 1.174 85 H CB 1.028 30.791 29.762 0.001 0.000 1.684 85 H HN -0.216 nan 8.280 nan 0.000 0.538 86 Y N 1.010 121.351 120.300 0.068 0.000 2.419 86 Y HA 0.350 4.911 4.550 0.019 0.000 0.328 86 Y C 0.432 176.264 175.900 -0.113 0.000 1.162 86 Y CA -1.140 56.950 58.100 -0.018 0.000 1.174 86 Y CB 0.704 39.132 38.460 -0.053 0.000 1.228 86 Y HN 0.427 nan 8.280 nan 0.000 0.473 87 I N 2.418 122.891 120.570 -0.162 0.000 2.474 87 I HA 0.060 4.242 4.170 0.020 0.000 0.287 87 I C 0.367 176.160 176.117 -0.539 0.000 1.048 87 I CA -0.467 60.596 61.300 -0.396 0.000 1.383 87 I CB 0.507 38.144 38.000 -0.605 0.000 1.412 87 I HN 0.497 nan 8.210 nan 0.000 0.531 88 N N 5.930 124.485 118.700 -0.241 0.000 2.466 88 N HA 0.071 4.823 4.740 0.020 0.000 0.263 88 N C 0.258 175.737 175.510 -0.052 0.000 1.178 88 N CA 0.173 53.150 53.050 -0.122 0.000 0.983 88 N CB 0.111 38.595 38.487 -0.006 0.000 1.331 88 N HN 0.342 nan 8.380 nan 0.000 0.500 89 F N 0.388 120.372 119.950 0.057 0.000 2.661 89 F HA -0.016 4.522 4.527 0.019 0.000 0.298 89 F C 2.449 178.272 175.800 0.038 0.000 1.137 89 F CA 0.727 58.752 58.000 0.042 0.000 1.454 89 F CB -0.715 38.299 39.000 0.024 0.000 1.103 89 F HN 0.482 nan 8.300 nan 0.000 0.577 90 T N -2.617 112.059 114.554 0.203 0.000 3.051 90 T HA -0.083 4.278 4.350 0.020 0.000 0.269 90 T C 2.068 176.842 174.700 0.124 0.000 1.127 90 T CA 1.327 63.508 62.100 0.136 0.000 1.107 90 T CB -0.590 68.336 68.868 0.097 0.000 0.898 90 T HN 0.276 nan 8.240 nan 0.000 0.517 91 K N 1.068 121.551 120.400 0.139 0.000 2.362 91 K HA 0.306 4.638 4.320 0.020 0.000 0.200 91 K C 1.155 177.872 176.600 0.195 0.000 1.046 91 K CA 0.795 57.173 56.287 0.152 0.000 0.952 91 K CB -1.035 nan 32.500 nan 0.000 0.753 91 K HN 0.496 nan 8.250 nan 0.000 0.466 92 V N 2.832 122.832 119.914 0.143 0.000 2.529 92 V HA 0.034 4.166 4.120 0.020 0.000 0.292 92 V C 1.178 177.289 176.094 0.029 0.000 1.028 92 V CA 0.366 62.688 62.300 0.038 0.000 1.074 92 V CB 0.634 32.450 31.823 -0.011 0.000 0.958 92 V HN 0.833 nan 8.190 nan 0.000 0.481 93 H N 2.085 121.126 119.070 -0.048 0.000 3.398 93 H HA 0.346 4.914 4.556 0.020 0.000 0.260 93 H C -0.317 174.960 175.328 -0.084 0.000 1.189 93 H CA 0.081 56.101 56.048 -0.047 0.000 1.145 93 H CB 1.013 30.762 29.762 -0.021 0.000 1.599 93 H HN 0.739 nan 8.280 nan 0.000 0.615 94 D N -0.130 119.993 120.400 -0.463 0.000 2.738 94 D HA -0.037 4.615 4.640 0.020 0.000 0.308 94 D C 0.793 176.793 176.300 -0.500 0.000 1.311 94 D CA -0.589 53.177 54.000 -0.389 0.000 0.799 94 D CB 1.373 41.990 40.800 -0.304 0.000 1.332 94 D HN 0.001 nan 8.370 nan 0.000 0.441 95 Q N -0.126 119.364 119.800 -0.516 0.000 2.050 95 Q HA -0.184 4.167 4.340 0.020 0.000 0.202 95 Q C 1.627 176.989 176.000 -1.063 0.000 0.980 95 Q CA 2.014 57.309 55.803 -0.847 0.000 0.840 95 Q CB 0.027 28.309 28.738 -0.761 0.000 0.898 95 Q HN 0.591 nan 8.270 nan 0.000 0.424 96 E N -0.256 119.515 120.200 -0.714 0.000 2.051 96 E HA -0.191 4.170 4.350 0.020 0.000 0.192 96 E C 2.009 178.153 176.600 -0.761 0.000 0.991 96 E CA 1.586 57.614 56.400 -0.619 0.000 0.799 96 E CB -0.050 29.455 29.700 -0.325 0.000 0.748 96 E HN 0.525 nan 8.360 nan 0.000 0.449 97 S N 0.643 115.871 115.700 -0.787 0.000 2.402 97 S HA -0.166 4.316 4.470 0.020 0.000 0.229 97 S C 2.050 176.299 174.600 -0.584 0.000 1.021 97 S CA 0.871 58.532 58.200 -0.899 0.000 0.974 97 S CB -0.403 62.394 63.200 -0.671 0.000 0.800 97 S HN 0.279 nan 8.310 nan 0.000 0.484 98 L N 1.041 121.945 121.223 -0.532 0.000 1.989 98 L HA 0.028 4.380 4.340 0.020 0.000 0.211 98 L C 2.134 178.847 176.870 -0.263 0.000 1.071 98 L CA 1.855 56.482 54.840 -0.354 0.000 0.749 98 L CB -1.167 40.671 42.059 -0.368 0.000 0.890 98 L HN 0.222 nan 8.230 nan 0.000 0.431 99 F N 0.278 119.826 119.950 -0.670 0.000 2.171 99 F HA -0.090 4.450 4.527 0.021 0.000 0.300 99 F C 2.630 178.072 175.800 -0.596 0.000 1.090 99 F CA 0.757 58.143 58.000 -1.022 0.000 1.293 99 F CB -1.882 36.240 39.000 -1.462 0.000 1.013 99 F HN 0.258 nan 8.300 nan 0.000 0.486 100 A N -0.372 122.259 122.820 -0.315 0.000 1.898 100 A HA -0.155 4.176 4.320 0.020 0.000 0.216 100 A C 2.292 179.912 177.584 0.060 0.000 1.181 100 A CA 2.168 54.105 52.037 -0.167 0.000 0.620 100 A CB -1.241 17.408 19.000 -0.585 0.000 0.819 100 A HN 0.346 nan 8.150 nan 0.000 0.442 101 T N 0.328 114.880 114.554 -0.002 0.000 2.777 101 T HA -0.059 4.303 4.350 0.020 0.000 0.266 101 T C 1.776 176.552 174.700 0.126 0.000 1.040 101 T CA 1.421 63.600 62.100 0.132 0.000 1.141 101 T CB -0.399 68.542 68.868 0.122 0.000 0.868 101 T HN 0.428 nan 8.240 nan 0.000 0.444 102 I N 1.264 121.877 120.570 0.071 0.000 2.208 102 I HA -0.131 4.051 4.170 0.020 0.000 0.245 102 I C 2.894 179.148 176.117 0.229 0.000 1.097 102 I CA 1.344 62.734 61.300 0.150 0.000 1.363 102 I CB -0.734 37.390 38.000 0.206 0.000 1.051 102 I HN 0.308 nan 8.210 nan 0.000 0.413 103 G N 1.002 109.941 108.800 0.231 0.000 2.422 103 G HA2 -0.203 3.768 3.960 0.020 0.000 0.218 103 G HA3 -0.203 3.768 3.960 0.020 0.000 0.218 103 G C 1.716 176.715 174.900 0.164 0.000 1.146 103 G CA 0.583 45.828 45.100 0.242 0.000 0.769 103 G HN 0.315 nan 8.290 nan 0.000 0.547 104 I N 0.333 120.988 120.570 0.143 0.000 2.226 104 I HA -0.209 3.973 4.170 0.020 0.000 0.245 104 I C 2.834 178.976 176.117 0.042 0.000 1.100 104 I CA 0.662 61.993 61.300 0.052 0.000 1.374 104 I CB -0.280 37.730 38.000 0.016 0.000 1.057 104 I HN 0.206 nan 8.210 nan 0.000 0.413 105 C N 0.701 120.069 119.300 0.114 0.000 2.413 105 C HA -0.192 4.280 4.460 0.020 0.000 0.276 105 C C 3.180 178.211 174.990 0.067 0.000 1.236 105 C CA 1.035 60.124 59.018 0.118 0.000 1.735 105 C CB -1.287 26.556 27.740 0.172 0.000 2.031 105 C HN 0.614 nan 8.230 nan 0.000 0.474 106 A N 0.403 123.277 122.820 0.090 0.000 1.902 106 A HA -0.231 4.100 4.320 0.020 0.000 0.217 106 A C 2.080 179.667 177.584 0.005 0.000 1.181 106 A CA 2.267 54.328 52.037 0.040 0.000 0.623 106 A CB -0.544 18.527 19.000 0.119 0.000 0.818 106 A HN 0.587 nan 8.150 nan 0.000 0.443 107 K N 0.029 120.429 120.400 0.000 0.000 2.063 107 K HA -0.072 4.260 4.320 0.020 0.000 0.208 107 K C 1.611 178.129 176.600 -0.136 0.000 1.048 107 K CA 1.682 57.935 56.287 -0.057 0.000 0.928 107 K CB -0.445 32.015 32.500 -0.067 0.000 0.713 107 K HN 0.538 nan 8.250 nan 0.000 0.442 108 I N 0.208 120.659 120.570 -0.200 0.000 2.202 108 I HA -0.258 3.924 4.170 0.020 0.000 0.242 108 I C 2.278 178.101 176.117 -0.490 0.000 1.091 108 I CA 1.713 62.744 61.300 -0.448 0.000 1.368 108 I CB -0.617 37.091 38.000 -0.487 0.000 1.058 108 I HN 0.393 nan 8.210 nan 0.000 0.410 109 T N -1.974 112.492 114.554 -0.146 0.000 2.951 109 T HA -0.182 4.180 4.350 0.020 0.000 0.268 109 T C 1.691 176.483 174.700 0.154 0.000 1.073 109 T CA 1.201 63.390 62.100 0.149 0.000 1.134 109 T CB -0.306 68.724 68.868 0.270 0.000 0.884 109 T HN 0.449 nan 8.240 nan 0.000 0.479 110 E N 0.560 120.796 120.200 0.061 0.000 2.077 110 E HA -0.295 4.067 4.350 0.020 0.000 0.193 110 E C 2.156 178.850 176.600 0.158 0.000 0.989 110 E CA 1.383 57.847 56.400 0.108 0.000 0.800 110 E CB -0.353 29.384 29.700 0.063 0.000 0.746 110 E HN 0.811 nan 8.360 nan 0.000 0.452 111 H N -0.387 118.625 119.070 -0.096 0.000 2.319 111 H HA -0.189 4.380 4.556 0.022 0.000 0.297 111 H C 1.679 177.029 175.328 0.037 0.000 1.097 111 H CA 2.519 58.485 56.048 -0.136 0.000 1.285 111 H CB -0.345 29.221 29.762 -0.327 0.000 1.368 111 H HN 0.298 nan 8.280 nan 0.000 0.495 112 W N 0.818 122.143 121.300 0.042 0.000 2.358 112 W HA -0.017 4.653 4.660 0.017 0.000 0.303 112 W C 2.807 179.297 176.519 -0.048 0.000 1.208 112 W CA 1.348 58.666 57.345 -0.045 0.000 1.274 112 W CB -1.272 28.218 29.460 0.049 0.000 1.138 112 W HN 0.465 nan 8.180 nan 0.000 0.515 113 G N -0.669 108.277 108.800 0.243 0.000 2.469 113 G HA2 -0.322 3.649 3.960 0.020 0.000 0.219 113 G HA3 -0.322 3.649 3.960 0.020 0.000 0.219 113 G C 1.303 176.216 174.900 0.021 0.000 1.150 113 G CA 1.036 46.196 45.100 0.100 0.000 0.763 113 G HN 0.211 nan 8.290 nan 0.000 0.561 114 Y N 0.928 121.179 120.300 -0.081 0.000 2.333 114 Y HA 0.006 4.573 4.550 0.027 0.000 0.290 114 Y C 2.641 178.474 175.900 -0.111 0.000 1.144 114 Y CA 1.294 59.335 58.100 -0.100 0.000 1.228 114 Y CB 0.171 38.575 38.460 -0.094 0.000 0.985 114 Y HN 0.185 nan 8.280 nan 0.000 0.542 115 K N -0.007 120.400 120.400 0.012 0.000 2.444 115 K HA 0.000 4.332 4.320 0.020 0.000 0.193 115 K C 0.280 176.850 176.600 -0.049 0.000 1.024 115 K CA 0.195 56.462 56.287 -0.033 0.000 1.077 115 K CB 0.305 32.771 32.500 -0.056 0.000 0.833 115 K HN -0.079 nan 8.250 nan 0.000 0.517 116 K N 0.447 120.803 120.400 -0.074 0.000 3.129 116 K HA -0.192 4.140 4.320 0.020 0.000 0.273 116 K C -0.420 176.114 176.600 -0.110 0.000 1.123 116 K CA 0.844 57.054 56.287 -0.127 0.000 0.800 116 K CB -2.281 30.133 32.500 -0.142 0.000 1.238 116 K HN 0.312 nan 8.250 nan 0.000 0.492 117 I N 0.490 121.024 120.570 -0.060 0.000 2.392 117 I HA 0.128 4.310 4.170 0.020 0.000 0.295 117 I C 1.440 177.492 176.117 -0.109 0.000 0.985 117 I CA 0.042 61.277 61.300 -0.109 0.000 1.221 117 I CB 1.721 39.662 38.000 -0.098 0.000 1.366 117 I HN 0.322 nan 8.210 nan 0.000 0.467 118 S N 2.869 118.414 115.700 -0.260 0.000 4.640 118 S HA 0.119 4.601 4.470 0.020 0.000 0.157 118 S C 1.171 175.197 174.600 -0.957 0.000 0.963 118 S CA -0.502 57.485 58.200 -0.356 0.000 1.235 118 S CB -0.124 62.988 63.200 -0.146 0.000 1.848 118 S HN 0.576 nan 8.310 nan 0.000 0.751 119 E N 2.083 121.577 120.200 -1.175 0.000 2.130 119 E HA -0.093 4.269 4.350 0.020 0.000 0.196 119 E C 1.841 177.881 176.600 -0.934 0.000 0.998 119 E CA 1.528 56.976 56.400 -1.586 0.000 0.806 119 E CB -0.378 28.864 29.700 -0.763 0.000 0.738 119 E HN 0.493 nan 8.360 nan 0.000 0.459 120 S N 0.096 115.441 115.700 -0.591 0.000 2.465 120 S HA -0.057 4.424 4.470 0.020 0.000 0.241 120 S C 1.411 175.738 174.600 -0.455 0.000 1.000 120 S CA 0.770 58.721 58.200 -0.415 0.000 0.964 120 S CB 0.072 63.076 63.200 -0.327 0.000 0.763 120 S HN 0.157 nan 8.310 nan 0.000 0.512 121 R N -0.087 120.032 120.500 -0.634 0.000 2.543 121 R HA 0.280 4.632 4.340 0.020 0.000 0.323 121 R C -0.694 175.420 176.300 -0.311 0.000 1.002 121 R CA -0.286 55.380 56.100 -0.722 0.000 1.106 121 R CB -0.186 29.070 30.300 -1.739 0.000 1.280 121 R HN 0.256 nan 8.270 nan 0.000 0.549 122 F N 2.026 121.834 119.950 -0.238 0.000 2.545 122 F HA -0.006 4.529 4.527 0.015 0.000 0.348 122 F C 1.526 177.308 175.800 -0.031 0.000 1.163 122 F CA -0.005 57.933 58.000 -0.104 0.000 1.331 122 F CB 0.197 39.139 39.000 -0.096 0.000 1.138 122 F HN 0.135 nan 8.300 nan 0.000 0.602 123 Q N -0.770 119.170 119.800 0.234 0.000 2.494 123 Q HA -0.223 4.128 4.340 0.020 0.000 0.272 123 Q C 1.047 177.185 176.000 0.230 0.000 1.145 123 Q CA 0.762 56.671 55.803 0.178 0.000 0.943 123 Q CB -1.733 27.094 28.738 0.149 0.000 1.338 123 Q HN 0.728 nan 8.270 nan 0.000 0.492 124 S N -1.733 114.125 115.700 0.264 0.000 2.497 124 S HA 0.170 4.652 4.470 0.020 0.000 0.218 124 S C 1.436 176.309 174.600 0.454 0.000 1.023 124 S CA -0.003 58.411 58.200 0.357 0.000 0.913 124 S CB 0.208 63.557 63.200 0.249 0.000 0.800 124 S HN 0.390 nan 8.310 nan 0.000 0.505 125 L N 1.455 122.896 121.223 0.362 0.000 2.156 125 L HA 0.291 4.643 4.340 0.020 0.000 0.208 125 L C 1.551 178.502 176.870 0.136 0.000 1.095 125 L CA 0.891 55.928 54.840 0.329 0.000 0.770 125 L CB -0.883 41.408 42.059 0.387 0.000 0.914 125 L HN 0.702 nan 8.230 nan 0.000 0.439 126 G N -0.874 107.866 108.800 -0.100 0.000 2.343 126 G HA2 -0.148 3.823 3.960 0.020 0.000 0.465 126 G HA3 -0.148 3.823 3.960 0.020 0.000 0.465 126 G C -1.217 173.681 174.900 -0.002 0.000 1.282 126 G CA -0.941 43.928 45.100 -0.385 0.000 0.996 126 G HN 0.010 nan 8.290 nan 0.000 0.521 127 N N 0.394 119.135 118.700 0.067 0.000 2.408 127 N HA 0.235 4.987 4.740 0.020 0.000 0.257 127 N C 1.517 177.127 175.510 0.165 0.000 1.064 127 N CA -0.358 52.752 53.050 0.100 0.000 0.952 127 N CB 1.746 40.265 38.487 0.053 0.000 1.093 127 N HN 0.547 nan 8.380 nan 0.000 0.490 128 I N 1.607 122.202 120.570 0.041 0.000 2.567 128 I HA -0.235 3.947 4.170 0.020 0.000 0.257 128 I C 1.292 177.364 176.117 -0.074 0.000 1.184 128 I CA 1.090 62.340 61.300 -0.083 0.000 1.451 128 I CB 0.238 38.208 38.000 -0.051 0.000 1.089 128 I HN 0.408 nan 8.210 nan 0.000 0.441 129 T N 0.234 114.782 114.554 -0.011 0.000 2.951 129 T HA -0.122 4.240 4.350 0.020 0.000 0.268 129 T C 1.331 176.037 174.700 0.010 0.000 1.073 129 T CA 1.223 63.322 62.100 -0.002 0.000 1.134 129 T CB -0.182 68.694 68.868 0.013 0.000 0.884 129 T HN 0.362 nan 8.240 nan 0.000 0.479 130 D N 0.409 120.840 120.400 0.051 0.000 2.234 130 D HA 0.108 4.760 4.640 0.020 0.000 0.205 130 D C 0.827 177.162 176.300 0.058 0.000 0.962 130 D CA 0.149 54.206 54.000 0.095 0.000 0.855 130 D CB -0.165 40.754 40.800 0.197 0.000 0.951 130 D HN 0.262 nan 8.370 nan 0.000 0.500 134 D N 0.518 120.917 120.400 -0.002 0.000 2.133 134 D HA -0.115 4.537 4.640 0.020 0.000 0.195 134 D C 1.397 177.696 176.300 -0.000 0.000 0.997 134 D CA 1.615 55.616 54.000 0.001 0.000 0.840 134 D CB -0.115 40.688 40.800 0.004 0.000 0.947 134 D HN 0.583 nan 8.370 nan 0.000 0.452 135 D N 0.319 120.716 120.400 -0.004 0.000 2.117 135 D HA -0.103 4.549 4.640 0.020 0.000 0.197 135 D C 1.755 178.045 176.300 -0.017 0.000 0.987 135 D CA 0.664 54.658 54.000 -0.009 0.000 0.829 135 D CB -0.296 40.496 40.800 -0.013 0.000 0.961 135 D HN 0.121 nan 8.370 nan 0.000 0.460 136 N N 0.402 119.088 118.700 -0.024 0.000 2.216 136 N HA -0.028 4.724 4.740 0.020 0.000 0.183 136 N C 2.062 177.574 175.510 0.003 0.000 1.017 136 N CA 0.241 53.272 53.050 -0.031 0.000 0.861 136 N CB -0.179 38.278 38.487 -0.051 0.000 0.986 136 N HN 0.267 nan 8.380 nan 0.000 0.428 137 I N 1.208 121.781 120.570 0.004 0.000 2.208 137 I HA -0.271 3.911 4.170 0.020 0.000 0.245 137 I C 1.665 177.805 176.117 0.037 0.000 1.097 137 I CA 0.957 62.268 61.300 0.018 0.000 1.363 137 I CB -0.194 37.810 38.000 0.007 0.000 1.051 137 I HN 0.115 nan 8.210 nan 0.000 0.413 138 N N 0.880 119.597 118.700 0.028 0.000 2.188 138 N HA -0.084 4.668 4.740 0.020 0.000 0.184 138 N C 1.923 177.469 175.510 0.061 0.000 1.018 138 N CA 1.241 54.314 53.050 0.038 0.000 0.858 138 N CB -0.233 38.268 38.487 0.023 0.000 0.989 138 N HN 0.331 nan 8.380 nan 0.000 0.426 139 I N 0.607 121.205 120.570 0.047 0.000 2.127 139 I HA -0.280 3.902 4.170 0.020 0.000 0.241 139 I C 2.226 178.467 176.117 0.207 0.000 1.075 139 I CA 0.883 62.220 61.300 0.063 0.000 1.334 139 I CB -0.208 37.761 38.000 -0.052 0.000 1.040 139 I HN 0.081 nan 8.210 nan 0.000 0.405 140 L N 0.418 121.777 121.223 0.227 0.000 2.046 140 L HA -0.191 4.160 4.340 0.020 0.000 0.208 140 L C 2.215 179.237 176.870 0.255 0.000 1.077 140 L CA 1.748 56.786 54.840 0.329 0.000 0.747 140 L CB -0.560 41.630 42.059 0.219 0.000 0.896 140 L HN 0.165 nan 8.230 nan 0.000 0.432 141 I N -1.001 119.657 120.570 0.146 0.000 2.394 141 I HA -0.211 3.971 4.170 0.020 0.000 0.251 141 I C 2.135 178.315 176.117 0.104 0.000 1.136 141 I CA 1.423 62.780 61.300 0.095 0.000 1.425 141 I CB -0.353 37.678 38.000 0.052 0.000 1.079 141 I HN 0.246 nan 8.210 nan 0.000 0.425 142 L N -1.201 120.101 121.223 0.131 0.000 2.109 142 L HA -0.179 4.173 4.340 0.020 0.000 0.207 142 L C 2.455 179.420 176.870 0.158 0.000 1.086 142 L CA 1.252 56.160 54.840 0.114 0.000 0.760 142 L CB -0.837 41.286 42.059 0.106 0.000 0.910 142 L HN 0.241 nan 8.230 nan 0.000 0.437 143 F N 0.970 120.992 119.950 0.120 0.000 2.102 143 F HA -0.214 4.324 4.527 0.019 0.000 0.298 143 F C 2.217 178.063 175.800 0.077 0.000 1.105 143 F CA 1.543 59.636 58.000 0.155 0.000 1.239 143 F CB -0.204 39.009 39.000 0.356 0.000 0.991 143 F HN -0.143 nan 8.300 nan 0.000 0.474 144 L N 0.056 121.315 121.223 0.061 0.000 2.046 144 L HA -0.214 4.137 4.340 0.020 0.000 0.208 144 L C 2.401 179.180 176.870 -0.152 0.000 1.077 144 L CA 1.730 56.499 54.840 -0.118 0.000 0.747 144 L CB -0.819 41.227 42.059 -0.021 0.000 0.896 144 L HN 0.197 nan 8.230 nan 0.000 0.432 145 E N 0.223 120.380 120.200 -0.072 0.000 2.051 145 E HA -0.290 4.072 4.350 0.020 0.000 0.192 145 E C 2.160 178.699 176.600 -0.101 0.000 0.991 145 E CA 1.447 57.808 56.400 -0.066 0.000 0.799 145 E CB -0.093 29.594 29.700 -0.022 0.000 0.748 145 E HN 0.356 nan 8.360 nan 0.000 0.449 146 K N 1.055 121.382 120.400 -0.122 0.000 2.063 146 K HA -0.198 4.133 4.320 0.020 0.000 0.208 146 K C 1.833 178.315 176.600 -0.196 0.000 1.048 146 K CA 1.280 57.487 56.287 -0.134 0.000 0.928 146 K CB 0.163 32.598 32.500 -0.109 0.000 0.713 146 K HN -0.120 nan 8.250 nan 0.000 0.442 147 K N 0.499 120.698 120.400 -0.335 0.000 2.167 147 K HA -0.013 4.319 4.320 0.020 0.000 0.203 147 K C 1.917 178.403 176.600 -0.191 0.000 1.052 147 K CA 0.936 57.034 56.287 -0.315 0.000 0.956 147 K CB 0.103 32.304 32.500 -0.500 0.000 0.735 147 K HN 0.300 nan 8.250 nan 0.000 0.451 148 L N 0.627 121.751 121.223 -0.164 0.000 2.693 148 L HA 0.099 4.451 4.340 0.020 0.000 0.235 148 L C 0.530 177.353 176.870 -0.077 0.000 1.127 148 L CA -0.368 54.405 54.840 -0.111 0.000 0.914 148 L CB -0.096 41.901 42.059 -0.104 0.000 1.193 148 L HN -0.020 nan 8.230 nan 0.000 0.502 149 N N 0.000 118.655 118.700 -0.076 0.000 1.763 149 N HA 0.000 4.752 4.740 0.020 0.000 0.220 149 N CA 0.000 53.019 53.050 -0.051 0.000 0.885 149 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667