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 1dkw_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXXXXXDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNED SXXXXXXXLP SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGXXXLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 K N 3.970 124.379 120.400 0.015 0.000 2.164 3 K HA 0.591 4.831 4.320 -0.133 0.000 0.258 3 K C -2.144 174.484 176.600 0.047 0.000 0.951 3 K CA -1.981 54.319 56.287 0.022 0.000 0.844 3 K CB 1.137 33.646 32.500 0.014 0.000 1.099 3 K HN 0.477 nan 8.250 nan 0.000 0.435 4 P HA -0.059 nan 4.420 nan 0.000 0.271 4 P C -0.683 176.664 177.300 0.077 0.000 1.244 4 P CA -0.401 62.736 63.100 0.063 0.000 0.793 4 P CB 0.475 32.217 31.700 0.070 0.000 0.984 5 Q N 1.287 121.128 119.800 0.068 0.000 2.269 5 Q HA 0.034 4.294 4.340 -0.133 0.000 0.300 5 Q C -1.877 174.164 176.000 0.069 0.000 1.070 5 Q CA -1.083 54.752 55.803 0.053 0.000 0.957 5 Q CB 0.059 28.822 28.738 0.041 0.000 1.131 5 Q HN 0.264 nan 8.270 nan 0.000 0.377 6 P HA 0.176 nan 4.420 nan 0.000 0.274 6 P C -0.758 176.539 177.300 -0.004 0.000 1.231 6 P CA 0.131 63.266 63.100 0.058 0.000 0.790 6 P CB 0.808 32.501 31.700 -0.012 0.000 0.951 7 I N 0.785 121.371 120.570 0.027 0.000 2.569 7 I HA 0.532 4.622 4.170 -0.133 0.000 0.296 7 I C -0.074 176.056 176.117 0.022 0.000 1.028 7 I CA -0.900 60.404 61.300 0.007 0.000 1.082 7 I CB 2.085 40.139 38.000 0.089 0.000 1.264 7 I HN 0.301 nan 8.210 nan 0.000 0.429 8 A N 5.104 127.905 122.820 -0.031 0.000 2.483 8 A HA 0.849 5.089 4.320 -0.133 0.000 0.308 8 A C -0.584 177.165 177.584 0.274 0.000 1.291 8 A CA -0.450 51.647 52.037 0.099 0.000 0.774 8 A CB 0.691 19.574 19.000 -0.196 0.000 1.134 8 A HN 0.720 nan 8.150 nan 0.000 0.471 9 A N 1.791 124.783 122.820 0.287 0.000 2.318 9 A HA 0.838 5.078 4.320 -0.133 0.000 0.324 9 A C 0.149 177.681 177.584 -0.086 0.000 1.170 9 A CA 0.045 52.141 52.037 0.099 0.000 0.810 9 A CB 1.026 20.055 19.000 0.049 0.000 1.198 9 A HN 1.964 nan 8.150 nan 0.000 0.484 10 A N 2.704 125.264 122.820 -0.433 0.000 2.304 10 A HA 0.679 4.920 4.320 -0.133 0.000 0.323 10 A C -0.387 177.057 177.584 -0.234 0.000 1.195 10 A CA -0.659 50.999 52.037 -0.631 0.000 0.826 10 A CB 0.535 18.791 19.000 -1.240 0.000 1.184 10 A HN 0.715 nan 8.150 nan 0.000 0.496 11 N N 1.634 120.245 118.700 -0.148 0.000 2.408 11 N HA 0.204 4.864 4.740 -0.133 0.000 0.280 11 N C -1.199 174.356 175.510 0.075 0.000 1.002 11 N CA -0.356 52.659 53.050 -0.058 0.000 0.907 11 N CB 1.104 39.487 38.487 -0.174 0.000 1.161 11 N HN 0.804 nan 8.380 nan 0.000 0.488 12 W N 4.012 125.270 121.300 -0.070 0.000 2.332 12 W HA 0.374 4.953 4.660 -0.135 0.000 0.306 12 W C -0.048 176.470 176.519 -0.002 0.000 1.149 12 W CA -0.514 56.815 57.345 -0.027 0.000 1.271 12 W CB 0.233 29.696 29.460 0.005 0.000 1.243 12 W HN 0.412 nan 8.180 nan 0.000 0.459 20 S N 1.089 116.845 115.700 0.093 0.000 2.457 20 S HA 0.222 4.612 4.470 -0.133 0.000 0.289 20 S C 1.113 175.612 174.600 -0.169 0.000 1.163 20 S CA -0.544 57.663 58.200 0.011 0.000 1.078 20 S CB 0.862 64.041 63.200 -0.034 0.000 0.987 20 S HN 0.410 nan 8.310 nan 0.000 0.482 21 L N 5.445 126.425 121.223 -0.405 0.000 1.991 21 L HA -0.104 4.157 4.340 -0.133 0.000 0.221 21 L C 2.631 179.244 176.870 -0.427 0.000 1.079 21 L CA 2.221 56.644 54.840 -0.696 0.000 0.778 21 L CB -1.539 39.924 42.059 -0.992 0.000 0.893 21 L HN 0.855 nan 8.230 nan 0.000 0.437 22 S N -0.943 114.574 115.700 -0.305 0.000 2.369 22 S HA -0.307 4.083 4.470 -0.133 0.000 0.225 22 S C 1.939 176.405 174.600 -0.224 0.000 1.043 22 S CA 1.746 59.811 58.200 -0.224 0.000 1.074 22 S CB -0.397 62.711 63.200 -0.154 0.000 0.962 22 S HN 0.598 nan 8.310 nan 0.000 0.433 23 E N 0.388 120.470 120.200 -0.197 0.000 2.118 23 E HA -0.166 4.104 4.350 -0.133 0.000 0.195 23 E C 2.044 178.478 176.600 -0.276 0.000 0.992 23 E CA 0.968 57.257 56.400 -0.185 0.000 0.804 23 E CB -0.151 29.473 29.700 -0.127 0.000 0.741 23 E HN 0.464 nan 8.360 nan 0.000 0.458 24 L N 0.371 121.379 121.223 -0.358 0.000 2.072 24 L HA -0.131 4.130 4.340 -0.133 0.000 0.205 24 L C 2.560 178.864 176.870 -0.943 0.000 1.079 24 L CA 0.726 55.193 54.840 -0.622 0.000 0.752 24 L CB -0.270 41.500 42.059 -0.482 0.000 0.906 24 L HN 0.218 nan 8.230 nan 0.000 0.436 25 I N -0.035 120.203 120.570 -0.553 0.000 2.361 25 I HA -0.285 3.805 4.170 -0.133 0.000 0.251 25 I C 1.922 177.860 176.117 -0.298 0.000 1.133 25 I CA 1.083 62.160 61.300 -0.371 0.000 1.413 25 I CB -0.349 37.514 38.000 -0.228 0.000 1.073 25 I HN 0.256 nan 8.210 nan 0.000 0.424 26 D N 0.789 121.028 120.400 -0.268 0.000 2.144 26 D HA -0.148 4.412 4.640 -0.133 0.000 0.200 26 D C 2.208 178.404 176.300 -0.172 0.000 0.978 26 D CA 0.885 54.778 54.000 -0.178 0.000 0.833 26 D CB -0.255 40.459 40.800 -0.144 0.000 0.961 26 D HN 0.247 nan 8.370 nan 0.000 0.470 27 L N -0.048 121.005 121.223 -0.283 0.000 1.989 27 L HA -0.222 4.039 4.340 -0.133 0.000 0.211 27 L C 2.113 178.963 176.870 -0.034 0.000 1.071 27 L CA 1.482 56.198 54.840 -0.206 0.000 0.749 27 L CB -0.237 41.606 42.059 -0.359 0.000 0.890 27 L HN -0.034 nan 8.230 nan 0.000 0.431 28 F N 0.249 120.158 119.950 -0.069 0.000 2.134 28 F HA -0.171 4.277 4.527 -0.131 0.000 0.299 28 F C 2.391 178.145 175.800 -0.077 0.000 1.097 28 F CA 0.844 58.765 58.000 -0.131 0.000 1.264 28 F CB -1.565 37.159 39.000 -0.460 0.000 1.001 28 F HN 0.205 nan 8.300 nan 0.000 0.479 29 N N -0.119 118.614 118.700 0.054 0.000 2.348 29 N HA -0.146 4.514 4.740 -0.133 0.000 0.185 29 N C 1.747 177.322 175.510 0.109 0.000 1.019 29 N CA 1.416 54.508 53.050 0.070 0.000 0.880 29 N CB -0.434 38.038 38.487 -0.024 0.000 0.965 29 N HN 0.330 nan 8.380 nan 0.000 0.437 30 S N -1.669 114.091 115.700 0.100 0.000 2.568 30 S HA 0.186 4.577 4.470 -0.133 0.000 0.232 30 S C 0.207 174.883 174.600 0.125 0.000 0.975 30 S CA -0.597 57.649 58.200 0.077 0.000 0.949 30 S CB 0.065 63.280 63.200 0.026 0.000 0.829 30 S HN -0.087 nan 8.310 nan 0.000 0.479 31 T N 2.441 117.130 114.554 0.226 0.000 2.799 31 T HA 0.434 4.704 4.350 -0.133 0.000 0.286 31 T C -0.351 174.525 174.700 0.294 0.000 0.973 31 T CA -0.219 62.016 62.100 0.224 0.000 1.035 31 T CB 1.497 70.510 68.868 0.241 0.000 0.932 31 T HN 0.185 nan 8.240 nan 0.000 0.469 32 S N 3.155 118.965 115.700 0.183 0.000 2.430 32 S HA 0.415 4.805 4.470 -0.133 0.000 0.289 32 S C 0.041 174.736 174.600 0.159 0.000 1.143 32 S CA -0.585 57.719 58.200 0.174 0.000 1.067 32 S CB -0.122 63.133 63.200 0.092 0.000 0.964 32 S HN 0.489 nan 8.310 nan 0.000 0.485 33 I N 4.053 124.752 120.570 0.214 0.000 2.354 33 I HA 0.302 4.392 4.170 -0.133 0.000 0.286 33 I C 0.320 176.544 176.117 0.177 0.000 1.007 33 I CA -0.466 60.934 61.300 0.166 0.000 1.167 33 I CB 1.205 39.266 38.000 0.101 0.000 1.320 33 I HN 0.530 nan 8.210 nan 0.000 0.458 34 N N 4.620 123.420 118.700 0.166 0.000 2.230 34 N HA 0.073 4.734 4.740 -0.133 0.000 0.202 34 N C -0.084 175.535 175.510 0.181 0.000 1.119 34 N CA 0.050 53.178 53.050 0.130 0.000 0.851 34 N CB 0.229 38.755 38.487 0.065 0.000 0.990 34 N HN 0.725 nan 8.380 nan 0.000 0.497 35 H N -2.775 116.284 119.070 -0.017 0.000 2.834 35 H HA 0.421 4.898 4.556 -0.132 0.000 0.369 35 H C -1.067 174.243 175.328 -0.030 0.000 1.174 35 H CA -1.063 54.973 56.048 -0.021 0.000 1.165 35 H CB 1.069 30.813 29.762 -0.031 0.000 1.820 35 H HN -0.303 nan 8.280 nan 0.000 0.558 36 D N 1.432 121.745 120.400 -0.144 0.000 2.342 36 D HA 0.200 4.760 4.640 -0.133 0.000 0.260 36 D C -1.150 174.941 176.300 -0.348 0.000 1.278 36 D CA 0.262 54.153 54.000 -0.182 0.000 0.910 36 D CB 0.438 41.199 40.800 -0.064 0.000 1.079 36 D HN 0.471 nan 8.370 nan 0.000 0.496 37 V N 4.023 123.706 119.914 -0.385 0.000 2.752 37 V HA 0.286 4.326 4.120 -0.133 0.000 0.302 37 V C -1.353 174.569 176.094 -0.288 0.000 1.133 37 V CA -0.825 61.248 62.300 -0.379 0.000 0.919 37 V CB 2.061 33.527 31.823 -0.596 0.000 1.026 37 V HN 0.445 nan 8.190 nan 0.000 0.429 38 Q N 4.839 124.514 119.800 -0.209 0.000 2.288 38 Q HA 0.492 4.753 4.340 -0.133 0.000 0.258 38 Q C -0.832 174.950 176.000 -0.365 0.000 0.957 38 Q CA 0.198 55.857 55.803 -0.240 0.000 0.919 38 Q CB 0.949 29.606 28.738 -0.135 0.000 1.185 38 Q HN 0.890 nan 8.270 nan 0.000 0.408 39 C N 3.991 122.979 119.300 -0.520 0.000 2.329 39 C HA 0.763 5.144 4.460 -0.133 0.000 0.329 39 C C -0.619 174.049 174.990 -0.536 0.000 1.275 39 C CA -0.770 57.835 59.018 -0.688 0.000 1.726 39 C CB 0.690 27.512 27.740 -1.531 0.000 2.291 39 C HN 0.656 nan 8.230 nan 0.000 0.514 40 V N 4.063 123.781 119.914 -0.328 0.000 2.588 40 V HA 0.510 4.551 4.120 -0.133 0.000 0.304 40 V C -0.428 175.628 176.094 -0.064 0.000 1.042 40 V CA -0.509 61.630 62.300 -0.268 0.000 0.877 40 V CB 1.781 33.390 31.823 -0.356 0.000 0.996 40 V HN 0.605 nan 8.190 nan 0.000 0.425 41 V N 4.165 124.087 119.914 0.013 0.000 2.304 41 V HA 0.650 4.690 4.120 -0.133 0.000 0.278 41 V C 0.470 176.585 176.094 0.034 0.000 1.018 41 V CA -0.387 61.933 62.300 0.034 0.000 0.814 41 V CB 1.466 33.356 31.823 0.112 0.000 1.021 41 V HN 1.015 nan 8.190 nan 0.000 0.440 42 A N 4.168 127.003 122.820 0.025 0.000 2.320 42 A HA 0.779 5.019 4.320 -0.133 0.000 0.287 42 A C 0.205 177.858 177.584 0.114 0.000 1.181 42 A CA -0.037 52.042 52.037 0.071 0.000 0.831 42 A CB 1.059 20.088 19.000 0.050 0.000 1.102 42 A HN 0.723 nan 8.150 nan 0.000 0.513 43 S N 1.089 116.873 115.700 0.139 0.000 2.677 43 S HA 0.773 5.164 4.470 -0.133 0.000 0.304 43 S C 0.407 175.138 174.600 0.218 0.000 1.108 43 S CA 0.107 58.422 58.200 0.191 0.000 0.944 43 S CB 1.187 64.467 63.200 0.133 0.000 1.127 43 S HN 1.238 nan 8.310 nan 0.000 0.511 44 T N 0.415 115.141 114.554 0.288 0.000 2.816 44 T HA 0.302 4.572 4.350 -0.133 0.000 0.282 44 T C 1.225 176.052 174.700 0.212 0.000 0.993 44 T CA -0.197 62.042 62.100 0.232 0.000 0.994 44 T CB 0.206 69.208 68.868 0.224 0.000 1.025 44 T HN 0.759 nan 8.240 nan 0.000 0.529 45 F N 1.341 121.291 119.950 0.000 0.000 2.269 45 F HA -0.054 4.396 4.527 -0.129 0.000 0.301 45 F C 1.834 177.594 175.800 -0.067 0.000 1.082 45 F CA 1.172 59.153 58.000 -0.032 0.000 1.360 45 F CB -0.912 38.060 39.000 -0.047 0.000 1.041 45 F HN 0.346 nan 8.300 nan 0.000 0.512 46 V N -1.720 118.002 119.914 -0.319 0.000 2.515 46 V HA -0.191 3.850 4.120 -0.133 0.000 0.250 46 V C 1.798 177.700 176.094 -0.320 0.000 1.058 46 V CA 2.010 64.039 62.300 -0.453 0.000 1.064 46 V CB -1.176 30.299 31.823 -0.581 0.000 0.675 46 V HN 0.477 nan 8.190 nan 0.000 0.461 47 H N -1.106 117.971 119.070 0.011 0.000 2.622 47 H HA 0.356 4.832 4.556 -0.133 0.000 0.269 47 H C 1.919 177.259 175.328 0.019 0.000 0.977 47 H CA -0.062 55.982 56.048 -0.007 0.000 1.179 47 H CB 0.615 30.344 29.762 -0.054 0.000 1.458 47 H HN 0.285 nan 8.280 nan 0.000 0.531 48 L N 1.454 122.780 121.223 0.171 0.000 1.971 48 L HA -0.160 4.100 4.340 -0.133 0.000 0.215 48 L C 2.598 179.618 176.870 0.250 0.000 1.072 48 L CA 2.046 57.013 54.840 0.212 0.000 0.758 48 L CB -1.178 41.023 42.059 0.237 0.000 0.889 48 L HN 0.223 nan 8.230 nan 0.000 0.433 49 A N -1.652 121.316 122.820 0.246 0.000 2.024 49 A HA -0.246 3.995 4.320 -0.133 0.000 0.220 49 A C 2.295 179.980 177.584 0.168 0.000 1.164 49 A CA 1.998 54.218 52.037 0.305 0.000 0.643 49 A CB -0.564 18.570 19.000 0.224 0.000 0.806 49 A HN 0.484 nan 8.150 nan 0.000 0.451 50 M N 0.270 119.933 119.600 0.105 0.000 2.388 50 M HA -0.081 4.319 4.480 -0.133 0.000 0.265 50 M C 2.164 178.465 176.300 0.000 0.000 1.088 50 M CA 2.010 57.335 55.300 0.040 0.000 1.134 50 M CB -0.647 31.965 32.600 0.021 0.000 1.384 50 M HN 0.634 nan 8.290 nan 0.000 0.447 51 T N -1.610 112.953 114.554 0.016 0.000 2.770 51 T HA -0.150 4.120 4.350 -0.133 0.000 0.263 51 T C 1.863 176.564 174.700 0.001 0.000 1.039 51 T CA 1.386 63.477 62.100 -0.015 0.000 1.142 51 T CB -0.462 68.406 68.868 0.001 0.000 0.868 51 T HN 0.428 nan 8.240 nan 0.000 0.435 52 K N 1.000 121.419 120.400 0.032 0.000 2.217 52 K HA -0.049 4.192 4.320 -0.133 0.000 0.202 52 K C 2.426 179.001 176.600 -0.042 0.000 1.051 52 K CA 0.968 57.242 56.287 -0.023 0.000 0.952 52 K CB -0.086 32.355 32.500 -0.098 0.000 0.736 52 K HN 0.502 nan 8.250 nan 0.000 0.453 53 E N 0.157 120.349 120.200 -0.013 0.000 2.072 53 E HA -0.146 4.125 4.350 -0.133 0.000 0.191 53 E C 1.946 178.527 176.600 -0.031 0.000 0.985 53 E CA 0.918 57.308 56.400 -0.017 0.000 0.801 53 E CB 0.308 30.012 29.700 0.006 0.000 0.750 53 E HN 0.220 nan 8.360 nan 0.000 0.452 54 R N -0.273 120.204 120.500 -0.039 0.000 2.142 54 R HA 0.089 4.349 4.340 -0.133 0.000 0.204 54 R C 0.557 176.819 176.300 -0.063 0.000 1.059 54 R CA -0.193 55.874 56.100 -0.056 0.000 1.055 54 R CB -0.461 29.793 30.300 -0.076 0.000 0.976 54 R HN 0.109 nan 8.270 nan 0.000 0.483 55 L N 2.745 123.930 121.223 -0.064 0.000 2.562 55 L HA -0.033 4.227 4.340 -0.133 0.000 0.271 55 L C 0.724 177.572 176.870 -0.036 0.000 1.167 55 L CA 0.741 55.539 54.840 -0.070 0.000 0.917 55 L CB 0.741 42.763 42.059 -0.061 0.000 1.187 55 L HN 0.156 nan 8.230 nan 0.000 0.482 56 S N 2.312 117.996 115.700 -0.027 0.000 2.900 56 S HA 0.135 4.526 4.470 -0.133 0.000 0.253 56 S C 0.407 175.033 174.600 0.043 0.000 1.029 56 S CA -0.427 57.772 58.200 -0.001 0.000 1.096 56 S CB -0.378 62.808 63.200 -0.024 0.000 1.067 56 S HN 0.681 nan 8.310 nan 0.000 0.610 57 H N 3.604 122.655 119.070 -0.032 0.000 2.899 57 H HA 0.291 4.768 4.556 -0.132 0.000 0.303 57 H C -1.929 173.490 175.328 0.152 0.000 1.042 57 H CA -1.142 54.948 56.048 0.071 0.000 1.479 57 H CB 1.524 31.340 29.762 0.090 0.000 1.493 57 H HN 0.096 nan 8.280 nan 0.000 0.534 58 P HA -0.140 nan 4.420 nan 0.000 0.216 58 P C 0.896 178.344 177.300 0.246 0.000 1.150 58 P CA 1.523 64.736 63.100 0.189 0.000 0.843 58 P CB 0.392 32.130 31.700 0.062 0.000 0.787 59 K N -2.060 118.573 120.400 0.389 0.000 2.444 59 K HA 0.117 4.358 4.320 -0.133 0.000 0.193 59 K C 0.164 176.722 176.600 -0.071 0.000 1.024 59 K CA 0.173 56.524 56.287 0.107 0.000 1.077 59 K CB -0.008 32.502 32.500 0.017 0.000 0.833 59 K HN 0.221 nan 8.250 nan 0.000 0.517 60 F N 1.155 121.081 119.950 -0.041 0.000 2.422 60 F HA 0.184 4.632 4.527 -0.132 0.000 0.333 60 F C 0.487 176.221 175.800 -0.109 0.000 1.095 60 F CA -1.071 56.859 58.000 -0.117 0.000 1.038 60 F CB 1.308 40.260 39.000 -0.081 0.000 1.156 60 F HN -0.282 nan 8.300 nan 0.000 0.483 61 V N 1.863 121.752 119.914 -0.041 0.000 3.126 61 V HA 0.690 4.731 4.120 -0.133 0.000 0.314 61 V C -0.523 175.535 176.094 -0.060 0.000 1.138 61 V CA -1.240 61.010 62.300 -0.084 0.000 1.034 61 V CB 2.005 33.667 31.823 -0.268 0.000 1.075 61 V HN 0.687 nan 8.190 nan 0.000 0.442 62 I N 0.659 121.237 120.570 0.013 0.000 2.359 62 I HA 0.940 5.030 4.170 -0.133 0.000 0.294 62 I C 0.068 176.273 176.117 0.146 0.000 0.987 62 I CA -0.571 60.772 61.300 0.071 0.000 1.225 62 I CB 1.334 39.392 38.000 0.096 0.000 1.366 62 I HN 0.978 nan 8.210 nan 0.000 0.466 63 A N 4.835 127.747 122.820 0.153 0.000 2.311 63 A HA 0.909 5.150 4.320 -0.133 0.000 0.334 63 A C 0.022 177.732 177.584 0.210 0.000 1.139 63 A CA -0.439 51.747 52.037 0.248 0.000 0.830 63 A CB 1.280 20.433 19.000 0.254 0.000 1.234 63 A HN 1.088 nan 8.150 nan 0.000 0.483 64 A N 0.401 123.353 122.820 0.220 0.000 2.242 64 A HA 0.692 4.933 4.320 -0.133 0.000 0.304 64 A C -0.163 177.463 177.584 0.070 0.000 1.100 64 A CA -0.448 51.672 52.037 0.139 0.000 0.860 64 A CB 0.601 19.667 19.000 0.111 0.000 1.168 64 A HN 0.816 nan 8.150 nan 0.000 0.503 65 Q N 0.450 120.267 119.800 0.028 0.000 2.321 65 Q HA 0.326 4.587 4.340 -0.133 0.000 0.270 65 Q C -0.583 175.377 176.000 -0.067 0.000 1.032 65 Q CA -0.810 54.988 55.803 -0.008 0.000 0.784 65 Q CB 1.440 30.189 28.738 0.018 0.000 1.264 65 Q HN 0.806 nan 8.270 nan 0.000 0.448 66 N N -0.668 117.977 118.700 -0.092 0.000 2.765 66 N HA -0.236 4.424 4.740 -0.133 0.000 0.248 66 N C -0.360 175.055 175.510 -0.158 0.000 1.063 66 N CA 1.134 54.111 53.050 -0.123 0.000 0.862 66 N CB -1.096 37.313 38.487 -0.129 0.000 1.145 66 N HN 0.668 nan 8.380 nan 0.000 0.581 67 A N 0.410 123.121 122.820 -0.181 0.000 2.511 67 A HA 0.486 4.726 4.320 -0.133 0.000 0.242 67 A C 1.381 178.844 177.584 -0.203 0.000 1.069 67 A CA 1.021 52.931 52.037 -0.211 0.000 0.763 67 A CB 0.279 19.140 19.000 -0.231 0.000 1.001 67 A HN 0.438 nan 8.150 nan 0.000 0.498 68 G N 1.007 109.702 108.800 -0.174 0.000 3.581 68 G HA2 0.185 4.066 3.960 -0.133 0.000 0.248 68 G HA3 0.185 4.066 3.960 -0.133 0.000 0.248 68 G C 0.053 174.880 174.900 -0.121 0.000 1.037 68 G CA 0.056 45.068 45.100 -0.145 0.000 0.902 68 G HN 0.754 nan 8.290 nan 0.000 0.512 69 N N 0.615 119.240 118.700 -0.125 0.000 2.424 69 N HA 0.434 5.095 4.740 -0.133 0.000 0.271 69 N C 1.233 176.694 175.510 -0.082 0.000 0.985 69 N CA 0.512 53.505 53.050 -0.096 0.000 0.921 69 N CB 1.528 39.955 38.487 -0.099 0.000 1.149 69 N HN 0.074 nan 8.380 nan 0.000 0.492 70 E N 2.558 122.724 120.200 -0.057 0.000 2.147 70 E HA -0.259 4.012 4.350 -0.133 0.000 0.199 70 E C 0.847 177.437 176.600 -0.016 0.000 1.005 70 E CA 2.162 58.543 56.400 -0.032 0.000 0.810 70 E CB -0.758 28.930 29.700 -0.021 0.000 0.736 70 E HN 0.802 nan 8.360 nan 0.000 0.460 71 D N 0.251 120.636 120.400 -0.026 0.000 2.149 71 D HA 0.080 4.641 4.640 -0.133 0.000 0.201 71 D C 1.727 178.016 176.300 -0.019 0.000 0.972 71 D CA 1.089 55.079 54.000 -0.016 0.000 0.835 71 D CB -0.717 40.070 40.800 -0.021 0.000 0.966 71 D HN 0.632 nan 8.370 nan 0.000 0.476 81 P HA -0.069 nan 4.420 nan 0.000 0.218 81 P C 1.743 179.104 177.300 0.101 0.000 1.152 81 P CA 2.385 65.551 63.100 0.111 0.000 0.826 81 P CB 0.193 31.928 31.700 0.059 0.000 0.790 82 S N -1.053 114.697 115.700 0.083 0.000 2.368 82 S HA -0.108 4.282 4.470 -0.133 0.000 0.225 82 S C 2.030 176.712 174.600 0.137 0.000 1.030 82 S CA 1.248 59.492 58.200 0.074 0.000 0.999 82 S CB -0.950 62.259 63.200 0.015 0.000 0.844 82 S HN 0.204 nan 8.310 nan 0.000 0.459 83 L N 1.882 123.215 121.223 0.183 0.000 2.042 83 L HA -0.162 4.098 4.340 -0.133 0.000 0.210 83 L C 2.760 179.798 176.870 0.279 0.000 1.076 83 L CA 1.437 56.451 54.840 0.291 0.000 0.749 83 L CB -0.570 41.726 42.059 0.395 0.000 0.893 83 L HN 0.341 nan 8.230 nan 0.000 0.432 84 K N 0.086 120.589 120.400 0.172 0.000 2.097 84 K HA -0.209 4.031 4.320 -0.133 0.000 0.205 84 K C 1.338 177.953 176.600 0.026 0.000 1.050 84 K CA 1.966 58.226 56.287 -0.044 0.000 0.938 84 K CB -0.495 31.849 32.500 -0.260 0.000 0.718 84 K HN 0.192 nan 8.250 nan 0.000 0.442 85 D N 0.544 120.994 120.400 0.084 0.000 2.133 85 D HA -0.150 4.410 4.640 -0.133 0.000 0.195 85 D C 1.533 177.922 176.300 0.149 0.000 0.997 85 D CA 1.044 55.101 54.000 0.094 0.000 0.840 85 D CB -0.382 40.481 40.800 0.105 0.000 0.947 85 D HN 0.304 nan 8.370 nan 0.000 0.452 86 F N -0.165 119.802 119.950 0.027 0.000 2.661 86 F HA 0.192 4.639 4.527 -0.135 0.000 0.298 86 F C 1.467 177.288 175.800 0.034 0.000 1.137 86 F CA 1.147 59.170 58.000 0.038 0.000 1.454 86 F CB 0.371 39.406 39.000 0.059 0.000 1.103 86 F HN 0.063 nan 8.300 nan 0.000 0.577 87 G N 0.789 109.589 108.800 -0.001 0.000 2.145 87 G HA2 -0.124 3.757 3.960 -0.133 0.000 0.176 87 G HA3 -0.124 3.757 3.960 -0.133 0.000 0.176 87 G C -0.716 174.183 174.900 -0.002 0.000 1.013 87 G CA -0.027 45.024 45.100 -0.082 0.000 0.689 87 G HN 0.294 nan 8.290 nan 0.000 0.506 88 V N 0.998 120.974 119.914 0.104 0.000 2.409 88 V HA 0.502 4.542 4.120 -0.133 0.000 0.291 88 V C 0.351 176.476 176.094 0.053 0.000 1.020 88 V CA -0.710 61.701 62.300 0.184 0.000 0.848 88 V CB 1.683 33.713 31.823 0.345 0.000 0.990 88 V HN 0.272 nan 8.190 nan 0.000 0.430 89 N N 2.171 120.931 118.700 0.101 0.000 2.181 89 N HA 0.104 4.764 4.740 -0.133 0.000 0.207 89 N C -0.419 175.174 175.510 0.137 0.000 1.182 89 N CA 0.100 53.046 53.050 -0.174 0.000 0.893 89 N CB 0.846 39.296 38.487 -0.062 0.000 1.032 89 N HN 0.602 nan 8.380 nan 0.000 0.513 90 W N 1.063 122.518 121.300 0.259 0.000 2.647 90 W HA 0.692 5.283 4.660 -0.115 0.000 0.353 90 W C -0.226 176.488 176.519 0.326 0.000 1.080 90 W CA -0.506 57.012 57.345 0.288 0.000 1.208 90 W CB 1.328 30.877 29.460 0.147 0.000 1.396 90 W HN -0.302 nan 8.180 nan 0.000 0.573 91 I N 1.401 122.193 120.570 0.369 0.000 2.787 91 I HA 0.428 4.518 4.170 -0.133 0.000 0.294 91 I C -1.582 174.594 176.117 0.099 0.000 1.365 91 I CA -0.919 60.461 61.300 0.134 0.000 1.029 91 I CB 1.597 39.496 38.000 -0.168 0.000 1.313 91 I HN 0.045 nan 8.210 nan 0.000 0.431 92 V N 7.310 127.262 119.914 0.063 0.000 2.435 92 V HA 0.574 4.615 4.120 -0.133 0.000 0.290 92 V C -0.214 175.874 176.094 -0.011 0.000 1.030 92 V CA -0.391 61.933 62.300 0.039 0.000 0.881 92 V CB 1.461 33.300 31.823 0.026 0.000 0.983 92 V HN 0.478 nan 8.190 nan 0.000 0.445 93 L N 2.631 123.847 121.223 -0.012 0.000 2.350 93 L HA 0.786 5.046 4.340 -0.133 0.000 0.260 93 L C 1.040 177.906 176.870 -0.006 0.000 1.015 93 L CA -0.497 54.323 54.840 -0.033 0.000 0.821 93 L CB 2.006 44.022 42.059 -0.072 0.000 1.370 93 L HN 0.815 nan 8.230 nan 0.000 0.416 94 G N -0.166 108.617 108.800 -0.028 0.000 2.198 94 G HA2 -0.273 3.608 3.960 -0.133 0.000 0.260 94 G HA3 -0.273 3.608 3.960 -0.133 0.000 0.260 94 G C 0.310 175.206 174.900 -0.007 0.000 1.025 94 G CA 0.373 45.444 45.100 -0.049 0.000 0.769 94 G HN 0.803 nan 8.290 nan 0.000 0.507 95 H N 0.491 119.521 119.070 -0.067 0.000 2.913 95 H HA 0.216 4.691 4.556 -0.135 0.000 0.365 95 H C 2.290 177.578 175.328 -0.067 0.000 1.155 95 H CA 0.840 56.860 56.048 -0.047 0.000 1.417 95 H CB 0.801 30.550 29.762 -0.022 0.000 1.386 95 H HN 0.408 nan 8.280 nan 0.000 0.614 96 S N 2.011 117.403 115.700 -0.514 0.000 2.365 96 S HA -0.259 4.131 4.470 -0.133 0.000 0.225 96 S C 1.727 176.236 174.600 -0.153 0.000 1.039 96 S CA 1.449 59.491 58.200 -0.263 0.000 1.033 96 S CB -0.315 62.745 63.200 -0.233 0.000 0.887 96 S HN 0.840 nan 8.310 nan 0.000 0.447 97 E N 2.166 122.330 120.200 -0.060 0.000 2.333 97 E HA -0.151 4.120 4.350 -0.133 0.000 0.198 97 E C 1.849 178.554 176.600 0.175 0.000 1.007 97 E CA 0.724 57.174 56.400 0.084 0.000 0.845 97 E CB -0.493 29.275 29.700 0.112 0.000 0.766 97 E HN 0.485 nan 8.360 nan 0.000 0.507 98 R N 0.785 121.334 120.500 0.082 0.000 2.090 98 R HA 0.079 4.339 4.340 -0.133 0.000 0.228 98 R C 2.482 178.719 176.300 -0.104 0.000 1.110 98 R CA 1.145 57.306 56.100 0.102 0.000 0.973 98 R CB -0.311 29.972 30.300 -0.028 0.000 0.869 98 R HN 0.328 nan 8.270 nan 0.000 0.440 99 R N -0.885 119.339 120.500 -0.461 0.000 2.093 99 R HA -0.062 4.199 4.340 -0.133 0.000 0.224 99 R C 1.823 177.598 176.300 -0.874 0.000 1.101 99 R CA 1.341 56.845 56.100 -0.993 0.000 0.979 99 R CB -0.165 29.045 30.300 -1.817 0.000 0.877 99 R HN 0.324 nan 8.270 nan 0.000 0.441 100 W N -1.451 119.877 121.300 0.046 0.000 3.013 100 W HA 0.178 4.761 4.660 -0.128 0.000 0.280 100 W C 1.648 178.187 176.519 0.034 0.000 1.249 100 W CA -0.720 56.640 57.345 0.025 0.000 1.577 100 W CB 0.032 29.497 29.460 0.010 0.000 1.057 100 W HN 0.005 nan 8.180 nan 0.000 0.613 101 Y N -1.218 119.081 120.300 -0.001 0.000 2.472 101 Y HA 0.040 4.509 4.550 -0.134 0.000 0.288 101 Y C 1.806 177.543 175.900 -0.272 0.000 1.154 101 Y CA 0.996 58.980 58.100 -0.192 0.000 1.238 101 Y CB -0.586 37.642 38.460 -0.387 0.000 1.287 101 Y HN -0.173 nan 8.280 nan 0.000 0.524 102 Y N 0.487 120.848 120.300 0.103 0.000 2.544 102 Y HA 0.230 4.700 4.550 -0.133 0.000 0.286 102 Y C 1.885 177.746 175.900 -0.065 0.000 1.141 102 Y CA 0.664 58.770 58.100 0.010 0.000 1.299 102 Y CB -0.260 38.236 38.460 0.060 0.000 1.030 102 Y HN 0.302 nan 8.280 nan 0.000 0.543 103 G N 0.888 109.699 108.800 0.019 0.000 2.176 103 G HA2 -0.293 3.587 3.960 -0.133 0.000 0.252 103 G HA3 -0.293 3.587 3.960 -0.133 0.000 0.252 103 G C -0.295 174.577 174.900 -0.048 0.000 1.024 103 G CA -0.057 45.029 45.100 -0.023 0.000 0.755 103 G HN 0.451 nan 8.290 nan 0.000 0.507 104 E N 1.669 121.823 120.200 -0.076 0.000 2.220 104 E HA 0.329 4.600 4.350 -0.133 0.000 0.272 104 E C 1.254 177.748 176.600 -0.176 0.000 1.099 104 E CA 0.468 56.803 56.400 -0.108 0.000 0.907 104 E CB 0.483 30.121 29.700 -0.104 0.000 1.022 104 E HN 0.538 nan 8.360 nan 0.000 0.428 105 T N 0.842 115.326 114.554 -0.116 0.000 2.788 105 T HA 0.080 4.351 4.350 -0.133 0.000 0.280 105 T C 1.170 175.812 174.700 -0.097 0.000 0.984 105 T CA -0.780 61.258 62.100 -0.103 0.000 0.972 105 T CB 0.686 69.530 68.868 -0.040 0.000 1.039 105 T HN 0.207 nan 8.240 nan 0.000 0.530 106 N N 0.979 119.641 118.700 -0.063 0.000 2.037 106 N HA -0.141 4.519 4.740 -0.133 0.000 0.196 106 N C 1.737 177.222 175.510 -0.043 0.000 1.034 106 N CA 1.730 54.753 53.050 -0.046 0.000 0.861 106 N CB -0.643 37.837 38.487 -0.012 0.000 1.039 106 N HN 0.708 nan 8.380 nan 0.000 0.427 107 E N 0.343 120.524 120.200 -0.031 0.000 2.110 107 E HA -0.006 4.264 4.350 -0.133 0.000 0.193 107 E C 2.070 178.646 176.600 -0.041 0.000 0.988 107 E CA 0.457 56.840 56.400 -0.027 0.000 0.804 107 E CB -0.221 29.470 29.700 -0.016 0.000 0.745 107 E HN 0.416 nan 8.360 nan 0.000 0.458 108 I N -0.276 120.264 120.570 -0.051 0.000 2.353 108 I HA -0.209 3.882 4.170 -0.133 0.000 0.248 108 I C 1.973 178.047 176.117 -0.073 0.000 1.119 108 I CA 0.526 61.791 61.300 -0.059 0.000 1.417 108 I CB -0.040 37.924 38.000 -0.060 0.000 1.078 108 I HN -0.007 nan 8.210 nan 0.000 0.421 109 V N 0.909 120.775 119.914 -0.080 0.000 2.343 109 V HA -0.293 3.748 4.120 -0.133 0.000 0.247 109 V C 2.724 178.770 176.094 -0.080 0.000 1.051 109 V CA 1.952 64.201 62.300 -0.086 0.000 1.036 109 V CB -1.014 30.755 31.823 -0.090 0.000 0.654 109 V HN 0.490 nan 8.190 nan 0.000 0.451 110 A N 0.178 122.958 122.820 -0.066 0.000 1.908 110 A HA -0.287 3.953 4.320 -0.133 0.000 0.218 110 A C 1.945 179.489 177.584 -0.067 0.000 1.181 110 A CA 2.317 54.318 52.037 -0.062 0.000 0.627 110 A CB -0.683 18.294 19.000 -0.039 0.000 0.818 110 A HN 0.562 nan 8.150 nan 0.000 0.445 111 D N -0.510 119.854 120.400 -0.061 0.000 2.144 111 D HA -0.077 4.484 4.640 -0.133 0.000 0.200 111 D C 1.922 178.175 176.300 -0.079 0.000 0.978 111 D CA 1.256 55.219 54.000 -0.061 0.000 0.833 111 D CB -0.271 40.498 40.800 -0.052 0.000 0.961 111 D HN 0.480 nan 8.370 nan 0.000 0.470 112 K N 0.286 120.632 120.400 -0.091 0.000 2.063 112 K HA -0.083 4.158 4.320 -0.133 0.000 0.208 112 K C 2.078 178.601 176.600 -0.129 0.000 1.048 112 K CA 0.603 56.822 56.287 -0.114 0.000 0.928 112 K CB -0.062 32.367 32.500 -0.119 0.000 0.713 112 K HN -0.006 nan 8.250 nan 0.000 0.442 113 V N 1.100 120.943 119.914 -0.119 0.000 2.270 113 V HA -0.252 3.788 4.120 -0.133 0.000 0.245 113 V C 2.313 178.330 176.094 -0.129 0.000 1.043 113 V CA 2.053 64.273 62.300 -0.133 0.000 1.014 113 V CB -0.632 31.108 31.823 -0.139 0.000 0.645 113 V HN 0.372 nan 8.190 nan 0.000 0.447 114 A N -0.026 122.727 122.820 -0.110 0.000 1.908 114 A HA -0.178 4.062 4.320 -0.133 0.000 0.218 114 A C 2.398 179.938 177.584 -0.073 0.000 1.181 114 A CA 2.334 54.316 52.037 -0.092 0.000 0.627 114 A CB -0.833 18.125 19.000 -0.070 0.000 0.818 114 A HN 0.593 nan 8.150 nan 0.000 0.445 115 A N -0.329 122.445 122.820 -0.075 0.000 1.930 115 A HA 0.203 4.443 4.320 -0.133 0.000 0.217 115 A C 2.500 180.049 177.584 -0.060 0.000 1.175 115 A CA 1.979 53.979 52.037 -0.062 0.000 0.627 115 A CB -0.973 17.983 19.000 -0.074 0.000 0.815 115 A HN 1.051 nan 8.150 nan 0.000 0.443 116 A N -0.591 122.161 122.820 -0.113 0.000 1.877 116 A HA -0.026 4.214 4.320 -0.133 0.000 0.216 116 A C 2.240 179.844 177.584 0.033 0.000 1.186 116 A CA 1.797 53.755 52.037 -0.132 0.000 0.620 116 A CB -0.991 17.855 19.000 -0.257 0.000 0.822 116 A HN 0.376 nan 8.150 nan 0.000 0.443 117 V N -0.154 119.739 119.914 -0.034 0.000 2.343 117 V HA -0.251 3.789 4.120 -0.133 0.000 0.247 117 V C 3.022 179.113 176.094 -0.005 0.000 1.051 117 V CA 1.922 64.202 62.300 -0.034 0.000 1.036 117 V CB -1.036 30.728 31.823 -0.098 0.000 0.654 117 V HN 0.621 nan 8.190 nan 0.000 0.451 118 A N -0.185 122.632 122.820 -0.005 0.000 2.070 118 A HA -0.142 4.099 4.320 -0.133 0.000 0.220 118 A C 2.092 179.695 177.584 0.032 0.000 1.159 118 A CA 1.927 53.966 52.037 0.004 0.000 0.656 118 A CB -0.355 18.642 19.000 -0.004 0.000 0.800 118 A HN 0.607 nan 8.150 nan 0.000 0.453 119 S N -1.480 114.273 115.700 0.087 0.000 2.575 119 S HA 0.441 4.832 4.470 -0.133 0.000 0.237 119 S C 1.027 175.674 174.600 0.077 0.000 0.975 119 S CA 0.378 58.650 58.200 0.120 0.000 0.960 119 S CB 0.164 63.496 63.200 0.220 0.000 0.822 119 S HN 1.691 nan 8.310 nan 0.000 0.472 120 G N 1.197 110.018 108.800 0.035 0.000 2.171 120 G HA2 -0.249 3.632 3.960 -0.133 0.000 0.238 120 G HA3 -0.249 3.632 3.960 -0.133 0.000 0.238 120 G C -0.254 174.543 174.900 -0.172 0.000 1.039 120 G CA -0.515 44.540 45.100 -0.075 0.000 0.759 120 G HN 0.436 nan 8.290 nan 0.000 0.501 121 F N 0.155 120.034 119.950 -0.117 0.000 2.397 121 F HA 0.709 5.154 4.527 -0.137 0.000 0.331 121 F C 1.025 176.648 175.800 -0.295 0.000 1.090 121 F CA -1.042 56.858 58.000 -0.167 0.000 1.065 121 F CB 1.186 40.116 39.000 -0.117 0.000 1.184 121 F HN -0.053 nan 8.300 nan 0.000 0.499 122 M N 3.170 122.559 119.600 -0.351 0.000 2.211 122 M HA 0.294 4.695 4.480 -0.133 0.000 0.356 122 M C -0.752 175.278 176.300 -0.449 0.000 1.216 122 M CA -0.318 54.559 55.300 -0.705 0.000 1.134 122 M CB 0.972 32.439 32.600 -1.888 0.000 1.564 122 M HN 0.167 nan 8.290 nan 0.000 0.463 123 V N 5.391 125.123 119.914 -0.303 0.000 2.487 123 V HA 0.448 4.488 4.120 -0.133 0.000 0.298 123 V C -0.057 176.019 176.094 -0.031 0.000 1.028 123 V CA -0.602 61.628 62.300 -0.117 0.000 0.860 123 V CB 2.061 33.811 31.823 -0.122 0.000 0.991 123 V HN 0.675 nan 8.190 nan 0.000 0.427 124 I N 4.799 125.419 120.570 0.083 0.000 2.282 124 I HA 0.503 4.593 4.170 -0.133 0.000 0.290 124 I C 0.656 176.812 176.117 0.066 0.000 1.090 124 I CA -0.185 61.190 61.300 0.125 0.000 1.231 124 I CB 1.099 39.221 38.000 0.204 0.000 1.434 124 I HN 0.661 nan 8.210 nan 0.000 0.487 125 A N 6.361 129.205 122.820 0.040 0.000 2.276 125 A HA 0.514 4.754 4.320 -0.133 0.000 0.300 125 A C -0.064 177.553 177.584 0.054 0.000 1.235 125 A CA -0.420 51.629 52.037 0.019 0.000 0.867 125 A CB 0.149 19.136 19.000 -0.021 0.000 1.137 125 A HN 0.793 nan 8.150 nan 0.000 0.527 126 C N 3.254 122.588 119.300 0.056 0.000 2.401 126 C HA 0.784 5.165 4.460 -0.133 0.000 0.365 126 C C 0.414 175.424 174.990 0.033 0.000 1.250 126 C CA -0.609 58.452 59.018 0.072 0.000 2.131 126 C CB -0.775 27.046 27.740 0.135 0.000 2.445 126 C HN 0.797 nan 8.230 nan 0.000 0.550 127 I N -0.049 120.547 120.570 0.044 0.000 2.994 127 I HA 1.012 5.103 4.170 -0.133 0.000 0.306 127 I C -0.270 175.865 176.117 0.030 0.000 1.195 127 I CA -0.452 60.878 61.300 0.050 0.000 1.001 127 I CB 2.272 40.321 38.000 0.082 0.000 1.244 127 I HN 0.911 nan 8.210 nan 0.000 0.437 128 G N 2.593 111.437 108.800 0.073 0.000 2.340 128 G HA2 0.398 4.278 3.960 -0.133 0.000 0.298 128 G HA3 0.398 4.278 3.960 -0.133 0.000 0.298 128 G C -2.042 172.952 174.900 0.157 0.000 1.498 128 G CA -0.736 44.359 45.100 -0.008 0.000 0.847 128 G HN 1.007 nan 8.290 nan 0.000 0.594 129 E N -1.083 119.227 120.200 0.184 0.000 2.243 129 E HA 0.773 5.044 4.350 -0.133 0.000 0.260 129 E C 0.278 176.977 176.600 0.164 0.000 0.985 129 E CA -0.736 55.770 56.400 0.177 0.000 0.858 129 E CB 1.703 31.503 29.700 0.167 0.000 1.210 129 E HN 0.671 nan 8.360 nan 0.000 0.411 130 T N -1.438 113.128 114.554 0.019 0.000 2.923 130 T HA 0.217 4.487 4.350 -0.133 0.000 0.281 130 T C 0.771 175.517 174.700 0.078 0.000 0.995 130 T CA -0.868 61.218 62.100 -0.023 0.000 0.985 130 T CB 1.012 69.718 68.868 -0.270 0.000 1.114 130 T HN 0.411 nan 8.240 nan 0.000 0.548 131 L N 0.900 122.183 121.223 0.101 0.000 2.046 131 L HA -0.019 4.241 4.340 -0.133 0.000 0.208 131 L C 2.652 179.528 176.870 0.010 0.000 1.077 131 L CA 1.864 56.776 54.840 0.119 0.000 0.747 131 L CB -1.207 40.920 42.059 0.113 0.000 0.896 131 L HN 0.787 nan 8.230 nan 0.000 0.432 132 Q N -0.279 119.498 119.800 -0.040 0.000 2.030 132 Q HA -0.234 4.027 4.340 -0.133 0.000 0.204 132 Q C 2.180 178.139 176.000 -0.069 0.000 0.986 132 Q CA 2.175 57.940 55.803 -0.063 0.000 0.843 132 Q CB -0.438 28.242 28.738 -0.096 0.000 0.904 132 Q HN 0.546 nan 8.270 nan 0.000 0.420 133 E N 0.210 120.359 120.200 -0.086 0.000 2.085 133 E HA -0.192 4.078 4.350 -0.133 0.000 0.194 133 E C 2.063 178.619 176.600 -0.073 0.000 0.994 133 E CA 0.955 57.310 56.400 -0.075 0.000 0.801 133 E CB -0.055 29.602 29.700 -0.073 0.000 0.743 133 E HN 0.210 nan 8.360 nan 0.000 0.453 134 R N 0.783 121.229 120.500 -0.090 0.000 2.115 134 R HA -0.103 4.157 4.340 -0.133 0.000 0.226 134 R C 1.682 177.896 176.300 -0.143 0.000 1.100 134 R CA 1.164 57.162 56.100 -0.170 0.000 0.980 134 R CB 0.133 30.221 30.300 -0.352 0.000 0.875 134 R HN 0.143 nan 8.270 nan 0.000 0.445 135 E N -0.172 119.973 120.200 -0.092 0.000 2.274 135 E HA -0.067 4.203 4.350 -0.133 0.000 0.194 135 E C 1.141 177.707 176.600 -0.057 0.000 0.996 135 E CA 1.176 57.535 56.400 -0.067 0.000 0.840 135 E CB 0.304 29.982 29.700 -0.038 0.000 0.772 135 E HN 0.369 nan 8.360 nan 0.000 0.491 136 S N -0.487 115.179 115.700 -0.056 0.000 2.605 136 S HA 0.212 4.603 4.470 -0.133 0.000 0.217 136 S C 1.343 175.915 174.600 -0.047 0.000 0.958 136 S CA 0.130 58.303 58.200 -0.046 0.000 0.919 136 S CB 0.571 63.746 63.200 -0.041 0.000 0.780 136 S HN 0.323 nan 8.310 nan 0.000 0.507 137 G N 2.410 111.173 108.800 -0.062 0.000 2.246 137 G HA2 -0.283 3.597 3.960 -0.133 0.000 0.273 137 G HA3 -0.283 3.597 3.960 -0.133 0.000 0.273 137 G C 0.394 175.264 174.900 -0.050 0.000 1.055 137 G CA 0.044 45.107 45.100 -0.062 0.000 0.851 137 G HN 0.567 nan 8.290 nan 0.000 0.500 138 R N -0.569 119.901 120.500 -0.051 0.000 2.552 138 R HA 0.194 4.454 4.340 -0.133 0.000 0.314 138 R C 2.008 178.292 176.300 -0.026 0.000 1.041 138 R CA 0.407 56.487 56.100 -0.034 0.000 1.076 138 R CB 0.065 30.348 30.300 -0.028 0.000 1.290 138 R HN 0.310 nan 8.270 nan 0.000 0.563 139 T N 1.585 116.115 114.554 -0.039 0.000 2.607 139 T HA -0.253 4.017 4.350 -0.133 0.000 0.267 139 T C 2.079 176.785 174.700 0.010 0.000 1.049 139 T CA 2.064 64.156 62.100 -0.014 0.000 1.162 139 T CB -0.107 68.733 68.868 -0.046 0.000 0.863 139 T HN 0.423 nan 8.240 nan 0.000 0.424 140 A N 0.700 123.515 122.820 -0.008 0.000 1.902 140 A HA -0.056 4.184 4.320 -0.133 0.000 0.217 140 A C 2.613 180.188 177.584 -0.016 0.000 1.181 140 A CA 1.822 53.853 52.037 -0.009 0.000 0.623 140 A CB -1.093 17.904 19.000 -0.004 0.000 0.818 140 A HN 0.411 nan 8.150 nan 0.000 0.443 141 V N -0.801 119.107 119.914 -0.009 0.000 2.548 141 V HA -0.111 3.930 4.120 -0.133 0.000 0.249 141 V C 2.185 178.273 176.094 -0.010 0.000 1.055 141 V CA 2.287 64.580 62.300 -0.010 0.000 1.065 141 V CB -0.255 31.568 31.823 -0.001 0.000 0.681 141 V HN 0.257 nan 8.190 nan 0.000 0.462 142 V N -0.266 119.652 119.914 0.007 0.000 2.346 142 V HA -0.115 3.925 4.120 -0.133 0.000 0.244 142 V C 2.570 178.685 176.094 0.034 0.000 1.037 142 V CA 2.001 64.320 62.300 0.033 0.000 1.029 142 V CB 0.088 31.942 31.823 0.051 0.000 0.663 142 V HN 0.441 nan 8.190 nan 0.000 0.454 143 V N -0.033 119.903 119.914 0.037 0.000 2.358 143 V HA -0.188 3.852 4.120 -0.133 0.000 0.246 143 V C 2.177 178.220 176.094 -0.085 0.000 1.047 143 V CA 1.785 64.109 62.300 0.039 0.000 1.035 143 V CB -0.387 31.502 31.823 0.111 0.000 0.658 143 V HN 0.453 nan 8.190 nan 0.000 0.452 144 L N -0.672 120.454 121.223 -0.161 0.000 2.313 144 L HA -0.077 4.184 4.340 -0.133 0.000 0.214 144 L C 2.418 179.058 176.870 -0.383 0.000 1.119 144 L CA 1.282 55.885 54.840 -0.396 0.000 0.809 144 L CB -0.824 40.995 42.059 -0.399 0.000 0.933 144 L HN 0.311 nan 8.230 nan 0.000 0.449 145 T N -0.892 113.558 114.554 -0.174 0.000 2.942 145 T HA -0.112 4.159 4.350 -0.133 0.000 0.265 145 T C 1.882 176.528 174.700 -0.090 0.000 1.062 145 T CA 0.850 62.887 62.100 -0.106 0.000 1.139 145 T CB -0.027 68.823 68.868 -0.030 0.000 0.883 145 T HN 0.394 nan 8.240 nan 0.000 0.468 146 Q N 0.353 120.111 119.800 -0.070 0.000 2.124 146 Q HA 0.011 4.271 4.340 -0.133 0.000 0.202 146 Q C 2.239 178.193 176.000 -0.077 0.000 0.977 146 Q CA 1.140 56.919 55.803 -0.041 0.000 0.850 146 Q CB -0.235 28.507 28.738 0.007 0.000 0.901 146 Q HN 0.478 nan 8.270 nan 0.000 0.429 147 I N 0.299 120.769 120.570 -0.168 0.000 2.339 147 I HA -0.154 3.937 4.170 -0.133 0.000 0.245 147 I C 2.239 178.243 176.117 -0.188 0.000 1.096 147 I CA 0.733 61.923 61.300 -0.183 0.000 1.408 147 I CB -0.170 37.677 38.000 -0.255 0.000 1.092 147 I HN 0.132 nan 8.210 nan 0.000 0.423 148 A N 1.025 123.611 122.820 -0.391 0.000 1.915 148 A HA -0.352 3.888 4.320 -0.133 0.000 0.220 148 A C 2.463 180.105 177.584 0.096 0.000 1.198 148 A CA 2.379 54.400 52.037 -0.027 0.000 0.647 148 A CB -1.320 17.689 19.000 0.014 0.000 0.825 148 A HN 0.580 nan 8.150 nan 0.000 0.456 149 A N -0.429 122.402 122.820 0.017 0.000 1.917 149 A HA -0.146 4.094 4.320 -0.133 0.000 0.219 149 A C 2.173 179.781 177.584 0.038 0.000 1.182 149 A CA 1.726 53.781 52.037 0.029 0.000 0.633 149 A CB -0.610 18.390 19.000 -0.001 0.000 0.819 149 A HN 0.551 nan 8.150 nan 0.000 0.448 150 I N -0.626 119.961 120.570 0.028 0.000 2.252 150 I HA -0.231 3.859 4.170 -0.133 0.000 0.245 150 I C 2.929 179.077 176.117 0.051 0.000 1.102 150 I CA 0.971 62.273 61.300 0.002 0.000 1.385 150 I CB -0.318 37.663 38.000 -0.031 0.000 1.064 150 I HN 0.373 nan 8.210 nan 0.000 0.414 151 A N 0.782 123.742 122.820 0.233 0.000 1.969 151 A HA -0.239 4.001 4.320 -0.133 0.000 0.218 151 A C 2.337 180.091 177.584 0.283 0.000 1.169 151 A CA 1.577 53.877 52.037 0.439 0.000 0.635 151 A CB -0.503 18.997 19.000 0.835 0.000 0.810 151 A HN 0.389 nan 8.150 nan 0.000 0.445 152 K N -0.711 119.812 120.400 0.206 0.000 2.360 152 K HA -0.138 4.102 4.320 -0.133 0.000 0.201 152 K C 1.101 177.751 176.600 0.084 0.000 1.046 152 K CA 1.251 57.621 56.287 0.139 0.000 0.945 152 K CB 0.017 32.584 32.500 0.112 0.000 0.750 152 K HN 0.155 nan 8.250 nan 0.000 0.464 153 K N 0.287 120.719 120.400 0.052 0.000 2.353 153 K HA 0.208 4.448 4.320 -0.133 0.000 0.195 153 K C 0.343 176.939 176.600 -0.007 0.000 1.031 153 K CA 0.137 56.429 56.287 0.009 0.000 1.079 153 K CB 0.446 32.931 32.500 -0.026 0.000 0.857 153 K HN 0.169 nan 8.250 nan 0.000 0.535 154 L N 1.151 122.379 121.223 0.008 0.000 2.334 154 L HA 0.337 4.598 4.340 -0.133 0.000 0.272 154 L C 0.240 177.153 176.870 0.072 0.000 1.020 154 L CA -0.747 54.075 54.840 -0.031 0.000 0.812 154 L CB 1.610 43.541 42.059 -0.213 0.000 1.264 154 L HN -0.200 nan 8.230 nan 0.000 0.439 155 K N 0.600 121.033 120.400 0.055 0.000 2.090 155 K HA 0.181 4.422 4.320 -0.133 0.000 0.249 155 K C 0.575 177.299 176.600 0.206 0.000 0.995 155 K CA -0.559 55.790 56.287 0.104 0.000 0.914 155 K CB 1.567 34.102 32.500 0.058 0.000 1.057 155 K HN 0.365 nan 8.250 nan 0.000 0.462 156 K N 1.168 121.687 120.400 0.198 0.000 2.103 156 K HA -0.193 4.047 4.320 -0.133 0.000 0.207 156 K C 1.667 178.415 176.600 0.246 0.000 1.048 156 K CA 1.771 58.203 56.287 0.241 0.000 0.930 156 K CB -0.072 32.488 32.500 0.100 0.000 0.716 156 K HN 0.663 nan 8.250 nan 0.000 0.444 157 A N 1.085 123.992 122.820 0.146 0.000 1.968 157 A HA -0.124 4.116 4.320 -0.133 0.000 0.217 157 A C 1.455 179.100 177.584 0.102 0.000 1.169 157 A CA 1.578 53.679 52.037 0.107 0.000 0.638 157 A CB -0.354 18.681 19.000 0.058 0.000 0.812 157 A HN 0.389 nan 8.150 nan 0.000 0.446 158 D N -0.703 119.739 120.400 0.071 0.000 2.221 158 D HA -0.195 4.365 4.640 -0.133 0.000 0.204 158 D C 1.376 177.637 176.300 -0.065 0.000 0.982 158 D CA 0.970 54.946 54.000 -0.039 0.000 0.857 158 D CB -0.408 40.318 40.800 -0.123 0.000 0.934 158 D HN 0.756 nan 8.370 nan 0.000 0.475 159 W N 1.799 123.102 121.300 0.006 0.000 2.387 159 W HA -0.048 4.629 4.660 0.030 0.000 0.272 159 W C 2.581 179.101 176.519 0.002 0.000 1.224 159 W CA 0.936 58.289 57.345 0.012 0.000 1.210 159 W CB -0.447 29.028 29.460 0.024 0.000 1.125 159 W HN -0.044 nan 8.180 nan 0.000 0.572 160 A N 0.278 123.204 122.820 0.176 0.000 1.986 160 A HA -0.196 4.044 4.320 -0.133 0.000 0.220 160 A C 1.864 179.461 177.584 0.021 0.000 1.171 160 A CA 1.467 53.558 52.037 0.090 0.000 0.640 160 A CB -0.389 18.645 19.000 0.056 0.000 0.811 160 A HN 0.034 nan 8.150 nan 0.000 0.451 161 K N -0.430 119.948 120.400 -0.036 0.000 2.437 161 K HA 0.291 4.531 4.320 -0.133 0.000 0.198 161 K C -0.533 175.973 176.600 -0.156 0.000 1.024 161 K CA 0.125 56.338 56.287 -0.124 0.000 1.148 161 K CB 0.192 32.611 32.500 -0.135 0.000 0.860 161 K HN 0.290 nan 8.250 nan 0.000 0.515 162 V N 1.258 121.125 119.914 -0.078 0.000 2.540 162 V HA 0.366 4.407 4.120 -0.133 0.000 0.302 162 V C -0.206 175.920 176.094 0.054 0.000 1.035 162 V CA -0.998 61.258 62.300 -0.073 0.000 0.873 162 V CB 2.320 34.022 31.823 -0.202 0.000 0.992 162 V HN -0.239 nan 8.190 nan 0.000 0.428 163 V N 5.200 125.149 119.914 0.058 0.000 2.680 163 V HA 0.557 4.598 4.120 -0.133 0.000 0.309 163 V C -0.542 175.637 176.094 0.141 0.000 1.052 163 V CA -0.679 61.706 62.300 0.141 0.000 0.908 163 V CB 2.163 34.099 31.823 0.188 0.000 1.001 163 V HN 0.588 nan 8.190 nan 0.000 0.431 164 I N 3.189 123.861 120.570 0.169 0.000 2.359 164 I HA 0.663 4.754 4.170 -0.133 0.000 0.294 164 I C 0.425 176.631 176.117 0.147 0.000 0.987 164 I CA -0.575 60.816 61.300 0.152 0.000 1.225 164 I CB 1.361 39.461 38.000 0.167 0.000 1.366 164 I HN 0.724 nan 8.210 nan 0.000 0.466 165 A N 6.674 129.578 122.820 0.140 0.000 2.288 165 A HA 0.492 4.732 4.320 -0.133 0.000 0.320 165 A C -1.134 176.544 177.584 0.156 0.000 1.217 165 A CA -0.496 51.633 52.037 0.155 0.000 0.840 165 A CB 0.547 19.638 19.000 0.151 0.000 1.179 165 A HN 0.611 nan 8.150 nan 0.000 0.504 166 Y N 1.704 122.014 120.300 0.017 0.000 2.341 166 Y HA 0.478 4.946 4.550 -0.137 0.000 0.340 166 Y C 0.051 175.978 175.900 0.046 0.000 0.997 166 Y CA -0.155 57.956 58.100 0.019 0.000 1.149 166 Y CB 0.906 39.334 38.460 -0.053 0.000 1.171 166 Y HN 0.700 nan 8.280 nan 0.000 0.494 167 E N 8.820 128.691 120.200 -0.548 0.000 2.073 167 E HA 0.253 4.524 4.350 -0.133 0.000 0.269 167 E C -2.468 173.698 176.600 -0.725 0.000 0.917 167 E CA -2.610 53.483 56.400 -0.510 0.000 0.757 167 E CB 1.080 30.611 29.700 -0.282 0.000 1.111 167 E HN 0.439 nan 8.360 nan 0.000 0.410 168 P HA 0.007 nan 4.420 nan 0.000 0.237 168 P C 0.859 177.826 177.300 -0.556 0.000 1.788 168 P CA 0.049 62.873 63.100 -0.459 0.000 1.061 168 P CB 0.326 31.806 31.700 -0.366 0.000 1.967 169 V N 1.849 121.630 119.914 -0.221 0.000 2.380 169 V HA -0.219 3.822 4.120 -0.133 0.000 0.251 169 V C 2.343 178.375 176.094 -0.104 0.000 1.063 169 V CA 1.976 64.200 62.300 -0.127 0.000 1.055 169 V CB -1.490 30.345 31.823 0.021 0.000 0.657 169 V HN 0.539 nan 8.190 nan 0.000 0.455 170 W N 1.071 122.346 121.300 -0.042 0.000 2.389 170 W HA -0.092 4.487 4.660 -0.136 0.000 0.267 170 W C 1.665 178.184 176.519 0.001 0.000 1.219 170 W CA 1.178 58.510 57.345 -0.021 0.000 1.189 170 W CB -0.901 28.564 29.460 0.007 0.000 1.129 170 W HN 0.362 nan 8.180 nan 0.000 0.581 171 A N 1.133 123.569 122.820 -0.639 0.000 2.470 171 A HA 0.291 4.531 4.320 -0.133 0.000 0.251 171 A C 0.732 178.118 177.584 -0.330 0.000 1.245 171 A CA -0.106 51.554 52.037 -0.628 0.000 0.932 171 A CB -0.473 17.814 19.000 -1.188 0.000 1.037 171 A HN 0.355 nan 8.150 nan 0.000 0.522 172 I N -3.724 116.705 120.570 -0.234 0.000 2.371 172 I HA 0.652 4.742 4.170 -0.133 0.000 0.282 172 I C 0.406 176.472 176.117 -0.087 0.000 1.031 172 I CA 0.237 61.449 61.300 -0.146 0.000 1.180 172 I CB 0.442 38.357 38.000 -0.142 0.000 1.336 172 I HN 0.383 nan 8.210 nan 0.000 0.467 173 G N 4.051 112.812 108.800 -0.064 0.000 2.130 173 G HA2 -0.277 3.604 3.960 -0.133 0.000 0.216 173 G HA3 -0.277 3.604 3.960 -0.133 0.000 0.216 173 G C 0.439 175.324 174.900 -0.024 0.000 0.999 173 G CA 0.404 45.480 45.100 -0.039 0.000 0.686 173 G HN 1.006 nan 8.290 nan 0.000 0.515 174 T N -3.762 110.779 114.554 -0.021 0.000 2.959 174 T HA 0.478 4.749 4.350 -0.133 0.000 0.254 174 T C 2.242 176.953 174.700 0.017 0.000 1.003 174 T CA 1.673 63.776 62.100 0.005 0.000 0.950 174 T CB 0.639 69.525 68.868 0.029 0.000 1.090 174 T HN 2.114 nan 8.240 nan 0.000 0.503 175 G N 0.927 109.732 108.800 0.008 0.000 2.141 175 G HA2 0.085 3.966 3.960 -0.133 0.000 0.242 175 G HA3 0.085 3.966 3.960 -0.133 0.000 0.242 175 G C 0.121 175.046 174.900 0.042 0.000 0.982 175 G CA 0.395 45.507 45.100 0.020 0.000 0.662 175 G HN 1.086 nan 8.290 nan 0.000 0.527 176 K N -0.113 120.317 120.400 0.050 0.000 2.138 176 K HA 0.894 5.134 4.320 -0.133 0.000 0.263 176 K C -0.146 176.475 176.600 0.036 0.000 0.965 176 K CA -0.070 56.282 56.287 0.109 0.000 0.868 176 K CB 2.403 35.044 32.500 0.237 0.000 1.083 176 K HN 0.995 nan 8.250 nan 0.000 0.443 177 V N 1.408 121.377 119.914 0.091 0.000 2.495 177 V HA 0.706 4.746 4.120 -0.133 0.000 0.298 177 V C 0.225 176.398 176.094 0.131 0.000 1.031 177 V CA -1.149 61.182 62.300 0.052 0.000 0.871 177 V CB 1.479 33.342 31.823 0.066 0.000 0.988 177 V HN 1.114 nan 8.190 nan 0.000 0.432 178 A N 3.432 126.286 122.820 0.056 0.000 2.309 178 A HA 0.739 4.980 4.320 -0.133 0.000 0.298 178 A C 0.432 178.135 177.584 0.199 0.000 1.165 178 A CA -0.185 51.994 52.037 0.237 0.000 0.821 178 A CB 0.639 19.748 19.000 0.183 0.000 1.102 178 A HN 0.954 nan 8.150 nan 0.000 0.500 179 T N 0.134 114.814 114.554 0.210 0.000 2.934 179 T HA 0.528 4.799 4.350 -0.133 0.000 0.283 179 T C -2.155 172.587 174.700 0.069 0.000 1.005 179 T CA -1.775 60.394 62.100 0.115 0.000 1.041 179 T CB 1.261 70.190 68.868 0.101 0.000 1.042 179 T HN 0.253 nan 8.240 nan 0.000 0.505 180 P HA -0.092 nan 4.420 nan 0.000 0.218 180 P C 1.473 178.748 177.300 -0.042 0.000 1.148 180 P CA 0.947 64.010 63.100 -0.060 0.000 0.822 180 P CB 0.027 31.700 31.700 -0.045 0.000 0.784 181 Q N -0.489 119.313 119.800 0.003 0.000 2.135 181 Q HA -0.184 4.076 4.340 -0.133 0.000 0.204 181 Q C 2.196 178.216 176.000 0.034 0.000 0.981 181 Q CA 1.654 57.463 55.803 0.010 0.000 0.856 181 Q CB -0.846 27.905 28.738 0.021 0.000 0.902 181 Q HN 0.444 nan 8.270 nan 0.000 0.425 182 Q N -0.818 119.037 119.800 0.092 0.000 2.187 182 Q HA 0.083 4.343 4.340 -0.133 0.000 0.199 182 Q C 2.041 178.152 176.000 0.185 0.000 0.957 182 Q CA 0.904 56.801 55.803 0.157 0.000 0.857 182 Q CB -0.111 28.800 28.738 0.288 0.000 0.929 182 Q HN 0.402 nan 8.270 nan 0.000 0.453 183 A N 1.091 123.998 122.820 0.144 0.000 1.877 183 A HA -0.283 3.958 4.320 -0.133 0.000 0.216 183 A C 2.105 179.714 177.584 0.041 0.000 1.186 183 A CA 1.763 53.866 52.037 0.111 0.000 0.620 183 A CB -0.573 18.244 19.000 -0.305 0.000 0.822 183 A HN 0.255 nan 8.150 nan 0.000 0.443 184 Q N 0.384 120.144 119.800 -0.067 0.000 2.030 184 Q HA -0.235 4.026 4.340 -0.133 0.000 0.204 184 Q C 1.966 177.965 176.000 -0.002 0.000 0.986 184 Q CA 2.596 58.355 55.803 -0.073 0.000 0.843 184 Q CB -0.541 28.148 28.738 -0.082 0.000 0.904 184 Q HN 0.771 nan 8.270 nan 0.000 0.420 185 E N -0.978 119.223 120.200 0.003 0.000 2.077 185 E HA -0.201 4.069 4.350 -0.133 0.000 0.193 185 E C 1.720 178.303 176.600 -0.029 0.000 0.989 185 E CA 1.199 57.596 56.400 -0.005 0.000 0.800 185 E CB -0.309 29.388 29.700 -0.005 0.000 0.746 185 E HN 0.438 nan 8.360 nan 0.000 0.452 186 A N 0.834 123.614 122.820 -0.067 0.000 1.930 186 A HA -0.169 4.071 4.320 -0.133 0.000 0.217 186 A C 1.959 179.397 177.584 -0.244 0.000 1.175 186 A CA 1.406 53.279 52.037 -0.273 0.000 0.627 186 A CB -0.859 17.732 19.000 -0.683 0.000 0.815 186 A HN 0.423 nan 8.150 nan 0.000 0.443 187 H N -0.598 118.345 119.070 -0.211 0.000 2.387 187 H HA -0.097 4.382 4.556 -0.129 0.000 0.299 187 H C 2.532 177.830 175.328 -0.050 0.000 1.090 187 H CA 1.232 57.221 56.048 -0.098 0.000 1.332 187 H CB -0.049 29.686 29.762 -0.044 0.000 1.386 187 H HN 0.562 nan 8.280 nan 0.000 0.516 188 A N 1.020 123.880 122.820 0.066 0.000 1.933 188 A HA -0.123 4.117 4.320 -0.133 0.000 0.218 188 A C 2.446 180.050 177.584 0.034 0.000 1.175 188 A CA 0.989 53.048 52.037 0.038 0.000 0.628 188 A CB -0.631 18.379 19.000 0.016 0.000 0.814 188 A HN 0.290 nan 8.150 nan 0.000 0.444 189 L N -0.251 120.983 121.223 0.018 0.000 2.093 189 L HA -0.062 4.199 4.340 -0.133 0.000 0.208 189 L C 2.198 179.114 176.870 0.077 0.000 1.085 189 L CA 1.445 56.308 54.840 0.037 0.000 0.755 189 L CB -0.271 41.787 42.059 -0.001 0.000 0.904 189 L HN 0.435 nan 8.230 nan 0.000 0.435 190 I N -1.029 119.563 120.570 0.036 0.000 2.179 190 I HA -0.284 3.807 4.170 -0.133 0.000 0.242 190 I C 2.694 178.892 176.117 0.136 0.000 1.088 190 I CA 1.216 62.562 61.300 0.078 0.000 1.357 190 I CB -0.442 37.573 38.000 0.024 0.000 1.051 190 I HN 0.184 nan 8.210 nan 0.000 0.409 191 R N 0.548 121.100 120.500 0.086 0.000 2.070 191 R HA -0.160 4.100 4.340 -0.133 0.000 0.233 191 R C 2.617 178.950 176.300 0.055 0.000 1.137 191 R CA 1.912 58.051 56.100 0.065 0.000 0.945 191 R CB -0.271 30.056 30.300 0.044 0.000 0.845 191 R HN 0.209 nan 8.270 nan 0.000 0.430 192 S N -0.158 115.579 115.700 0.061 0.000 2.368 192 S HA -0.243 4.147 4.470 -0.133 0.000 0.226 192 S C 1.271 175.902 174.600 0.051 0.000 1.044 192 S CA 1.764 59.991 58.200 0.044 0.000 1.062 192 S CB -0.440 62.797 63.200 0.061 0.000 0.931 192 S HN 0.524 nan 8.310 nan 0.000 0.440 193 W N 1.790 123.064 121.300 -0.043 0.000 2.355 193 W HA -0.149 4.408 4.660 -0.171 0.000 0.309 193 W C 2.047 178.516 176.519 -0.084 0.000 1.206 193 W CA 1.283 58.602 57.345 -0.043 0.000 1.284 193 W CB -0.663 28.787 29.460 -0.016 0.000 1.145 193 W HN 0.029 nan 8.180 nan 0.000 0.502 194 V N 0.162 120.130 119.914 0.089 0.000 2.407 194 V HA -0.315 3.726 4.120 -0.133 0.000 0.248 194 V C 2.483 178.364 176.094 -0.354 0.000 1.055 194 V CA 2.146 64.314 62.300 -0.220 0.000 1.049 194 V CB -1.332 30.393 31.823 -0.163 0.000 0.662 194 V HN 0.364 nan 8.190 nan 0.000 0.455 195 S N 0.194 115.767 115.700 -0.213 0.000 2.382 195 S HA -0.175 4.215 4.470 -0.133 0.000 0.228 195 S C 2.118 176.585 174.600 -0.223 0.000 1.027 195 S CA 2.101 60.188 58.200 -0.189 0.000 0.991 195 S CB -0.209 62.927 63.200 -0.107 0.000 0.823 195 S HN 0.698 nan 8.310 nan 0.000 0.469 196 S N 1.377 116.920 115.700 -0.262 0.000 2.388 196 S HA 0.143 4.534 4.470 -0.133 0.000 0.223 196 S C 1.850 176.234 174.600 -0.360 0.000 1.034 196 S CA 0.346 58.389 58.200 -0.262 0.000 0.963 196 S CB -0.159 62.909 63.200 -0.219 0.000 0.827 196 S HN 0.472 nan 8.310 nan 0.000 0.481 197 K N 0.707 120.745 120.400 -0.603 0.000 2.211 197 K HA 0.245 4.485 4.320 -0.133 0.000 0.201 197 K C 1.617 177.920 176.600 -0.495 0.000 1.052 197 K CA 0.580 56.474 56.287 -0.654 0.000 0.973 197 K CB -0.073 31.727 32.500 -1.168 0.000 0.766 197 K HN 0.348 nan 8.250 nan 0.000 0.466 198 I N -0.398 119.859 120.570 -0.522 0.000 2.899 198 I HA 0.171 4.261 4.170 -0.133 0.000 0.257 198 I C 1.030 176.959 176.117 -0.313 0.000 1.115 198 I CA 0.616 61.656 61.300 -0.433 0.000 1.451 198 I CB -0.475 37.120 38.000 -0.674 0.000 1.251 198 I HN 0.132 nan 8.210 nan 0.000 0.456 199 G N -0.202 108.418 108.800 -0.301 0.000 2.352 199 G HA2 0.331 4.211 3.960 -0.133 0.000 0.303 199 G HA3 0.331 4.211 3.960 -0.133 0.000 0.303 199 G C 0.168 174.962 174.900 -0.178 0.000 1.593 199 G CA -0.148 44.830 45.100 -0.204 0.000 0.963 199 G HN 0.183 nan 8.290 nan 0.000 0.685 200 A N 0.130 122.875 122.820 -0.125 0.000 2.015 200 A HA 0.101 4.341 4.320 -0.133 0.000 0.219 200 A C 2.078 179.615 177.584 -0.078 0.000 1.163 200 A CA 2.397 54.378 52.037 -0.094 0.000 0.646 200 A CB -0.446 18.511 19.000 -0.072 0.000 0.806 200 A HN 0.933 nan 8.150 nan 0.000 0.448 201 D N 0.416 120.771 120.400 -0.075 0.000 2.077 201 D HA -0.135 4.426 4.640 -0.133 0.000 0.196 201 D C 1.858 178.124 176.300 -0.057 0.000 0.986 201 D CA 1.699 55.667 54.000 -0.052 0.000 0.829 201 D CB -1.234 39.542 40.800 -0.040 0.000 0.983 201 D HN 0.205 nan 8.370 nan 0.000 0.453 202 V N 1.869 121.726 119.914 -0.095 0.000 2.287 202 V HA -0.256 3.785 4.120 -0.133 0.000 0.248 202 V C 2.958 178.984 176.094 -0.112 0.000 1.053 202 V CA 2.175 64.407 62.300 -0.114 0.000 1.027 202 V CB -1.156 30.510 31.823 -0.262 0.000 0.646 202 V HN 0.408 nan 8.190 nan 0.000 0.447 203 A N 0.651 123.383 122.820 -0.147 0.000 1.892 203 A HA -0.177 4.064 4.320 -0.133 0.000 0.218 203 A C 2.446 180.009 177.584 -0.036 0.000 1.188 203 A CA 2.213 54.189 52.037 -0.101 0.000 0.631 203 A CB -1.385 17.552 19.000 -0.106 0.000 0.822 203 A HN 0.564 nan 8.150 nan 0.000 0.447 204 G N -0.945 107.836 108.800 -0.032 0.000 2.432 204 G HA2 -0.168 3.712 3.960 -0.133 0.000 0.219 204 G HA3 -0.168 3.712 3.960 -0.133 0.000 0.219 204 G C 1.266 176.173 174.900 0.012 0.000 1.135 204 G CA 0.908 46.002 45.100 -0.010 0.000 0.767 204 G HN 0.665 nan 8.290 nan 0.000 0.550 205 E N -0.727 119.485 120.200 0.020 0.000 2.463 205 E HA 0.171 4.441 4.350 -0.133 0.000 0.193 205 E C -0.214 176.431 176.600 0.075 0.000 1.041 205 E CA -0.532 55.896 56.400 0.046 0.000 0.879 205 E CB 0.388 30.116 29.700 0.047 0.000 0.997 205 E HN 0.246 nan 8.360 nan 0.000 0.478 206 L N 1.777 123.045 121.223 0.075 0.000 2.313 206 L HA 0.173 4.433 4.340 -0.133 0.000 0.282 206 L C -0.278 176.666 176.870 0.124 0.000 1.092 206 L CA -0.198 54.713 54.840 0.118 0.000 0.831 206 L CB 0.427 42.557 42.059 0.118 0.000 1.159 206 L HN -0.263 nan 8.230 nan 0.000 0.442 207 R N 5.673 126.261 120.500 0.146 0.000 2.242 207 R HA 0.418 4.679 4.340 -0.133 0.000 0.334 207 R C -0.789 175.614 176.300 0.171 0.000 1.071 207 R CA 0.220 56.411 56.100 0.152 0.000 0.922 207 R CB 0.099 30.496 30.300 0.162 0.000 1.023 207 R HN 0.590 nan 8.270 nan 0.000 0.458 208 I N 5.537 126.215 120.570 0.179 0.000 2.306 208 I HA 0.210 4.300 4.170 -0.133 0.000 0.288 208 I C -0.160 176.131 176.117 0.290 0.000 1.036 208 I CA -0.428 60.988 61.300 0.193 0.000 1.221 208 I CB 0.670 38.778 38.000 0.179 0.000 1.385 208 I HN 0.304 nan 8.210 nan 0.000 0.472 209 L N 5.819 127.192 121.223 0.249 0.000 2.375 209 L HA 0.316 4.576 4.340 -0.133 0.000 0.271 209 L C -0.555 176.571 176.870 0.427 0.000 1.107 209 L CA -0.778 54.227 54.840 0.276 0.000 0.806 209 L CB 0.685 42.868 42.059 0.207 0.000 1.146 209 L HN 0.444 nan 8.230 nan 0.000 0.447 210 Y N 0.818 121.294 120.300 0.294 0.000 2.367 210 Y HA 0.427 4.897 4.550 -0.134 0.000 0.342 210 Y C 0.712 176.836 175.900 0.373 0.000 0.979 210 Y CA -1.064 57.292 58.100 0.427 0.000 1.161 210 Y CB 1.467 40.143 38.460 0.361 0.000 1.155 210 Y HN 0.572 nan 8.280 nan 0.000 0.503 211 G N 4.172 112.865 108.800 -0.178 0.000 3.959 211 G HA2 0.391 4.271 3.960 -0.133 0.000 0.298 211 G HA3 0.391 4.271 3.960 -0.133 0.000 0.298 211 G C 0.372 175.028 174.900 -0.407 0.000 1.211 211 G CA 0.115 45.117 45.100 -0.162 0.000 1.001 211 G HN 0.965 nan 8.290 nan 0.000 0.561 212 G N -0.270 107.947 108.800 -0.970 0.000 2.606 212 G HA2 0.415 4.296 3.960 -0.133 0.000 0.262 212 G HA3 0.415 4.296 3.960 -0.133 0.000 0.262 212 G C -0.091 174.697 174.900 -0.187 0.000 1.394 212 G CA -0.363 44.353 45.100 -0.639 0.000 1.044 212 G HN 0.157 nan 8.290 nan 0.000 0.553 213 S N -0.758 114.933 115.700 -0.016 0.000 2.443 213 S HA 0.425 4.816 4.470 -0.133 0.000 0.284 213 S C -0.381 174.317 174.600 0.162 0.000 1.206 213 S CA -0.304 57.930 58.200 0.056 0.000 1.074 213 S CB -0.231 62.985 63.200 0.026 0.000 0.963 213 S HN 0.392 nan 8.310 nan 0.000 0.501 214 V N 6.251 126.232 119.914 0.112 0.000 2.638 214 V HA 0.520 4.560 4.120 -0.133 0.000 0.306 214 V C -0.243 175.849 176.094 -0.003 0.000 1.052 214 V CA -0.952 61.394 62.300 0.078 0.000 0.885 214 V CB 2.011 33.851 31.823 0.029 0.000 0.999 214 V HN 0.962 nan 8.190 nan 0.000 0.424 215 N N 2.829 121.519 118.700 -0.016 0.000 3.283 215 N HA 0.537 5.198 4.740 -0.133 0.000 0.338 215 N C 1.006 176.489 175.510 -0.044 0.000 1.517 215 N CA -0.036 53.003 53.050 -0.019 0.000 0.733 215 N CB 0.870 39.362 38.487 0.007 0.000 1.797 215 N HN 0.436 nan 8.380 nan 0.000 0.637 216 G N -0.795 107.991 108.800 -0.024 0.000 2.448 216 G HA2 -0.129 3.752 3.960 -0.133 0.000 0.218 216 G HA3 -0.129 3.752 3.960 -0.133 0.000 0.218 216 G C 0.885 175.777 174.900 -0.014 0.000 1.135 216 G CA 0.316 45.400 45.100 -0.026 0.000 0.784 216 G HN 0.512 nan 8.290 nan 0.000 0.543 217 K N 0.667 121.066 120.400 -0.001 0.000 2.366 217 K HA -0.021 4.220 4.320 -0.133 0.000 0.198 217 K C 1.675 178.284 176.600 0.015 0.000 1.044 217 K CA 1.025 57.316 56.287 0.008 0.000 0.973 217 K CB 0.120 32.628 32.500 0.013 0.000 0.767 217 K HN 0.470 nan 8.250 nan 0.000 0.475 218 N N -0.653 118.055 118.700 0.013 0.000 2.168 218 N HA 0.065 4.726 4.740 -0.133 0.000 0.216 218 N C 1.357 176.894 175.510 0.046 0.000 1.259 218 N CA 0.423 53.493 53.050 0.033 0.000 0.902 218 N CB 0.261 38.776 38.487 0.047 0.000 1.079 218 N HN -0.055 nan 8.380 nan 0.000 0.507 219 A N 1.797 124.614 122.820 -0.006 0.000 1.883 219 A HA -0.082 4.158 4.320 -0.133 0.000 0.217 219 A C 2.368 180.058 177.584 0.177 0.000 1.186 219 A CA 1.426 53.442 52.037 -0.034 0.000 0.624 219 A CB -0.576 18.278 19.000 -0.243 0.000 0.822 219 A HN 0.241 nan 8.150 nan 0.000 0.444 220 R N -0.453 120.119 120.500 0.119 0.000 2.103 220 R HA -0.105 4.155 4.340 -0.133 0.000 0.234 220 R C 2.378 178.779 176.300 0.167 0.000 1.132 220 R CA 2.441 58.636 56.100 0.158 0.000 0.925 220 R CB -1.260 29.090 30.300 0.083 0.000 0.842 220 R HN 0.563 nan 8.270 nan 0.000 0.430 221 T N 1.123 115.737 114.554 0.101 0.000 2.699 221 T HA -0.188 4.082 4.350 -0.133 0.000 0.268 221 T C 1.823 176.559 174.700 0.059 0.000 1.036 221 T CA 1.600 63.738 62.100 0.063 0.000 1.147 221 T CB -0.315 68.577 68.868 0.040 0.000 0.862 221 T HN 0.119 nan 8.240 nan 0.000 0.446 222 L N -0.704 120.586 121.223 0.112 0.000 2.046 222 L HA -0.090 4.171 4.340 -0.133 0.000 0.208 222 L C 2.442 179.359 176.870 0.078 0.000 1.077 222 L CA 1.494 56.382 54.840 0.080 0.000 0.747 222 L CB -0.491 41.697 42.059 0.216 0.000 0.896 222 L HN 0.246 nan 8.230 nan 0.000 0.432 223 Y N 0.629 121.017 120.300 0.146 0.000 2.352 223 Y HA -0.220 4.250 4.550 -0.134 0.000 0.292 223 Y C 2.499 178.395 175.900 -0.007 0.000 1.136 223 Y CA 1.327 59.461 58.100 0.058 0.000 1.227 223 Y CB -0.148 38.427 38.460 0.192 0.000 0.991 223 Y HN 0.222 nan 8.280 nan 0.000 0.545 224 Q N -0.099 119.651 119.800 -0.082 0.000 2.435 224 Q HA -0.069 4.191 4.340 -0.133 0.000 0.207 224 Q C 0.198 176.089 176.000 -0.181 0.000 0.956 224 Q CA 0.107 55.829 55.803 -0.134 0.000 0.917 224 Q CB 0.131 28.858 28.738 -0.017 0.000 0.997 224 Q HN 0.411 nan 8.270 nan 0.000 0.497 225 Q N 0.405 120.086 119.800 -0.198 0.000 2.364 225 Q HA -0.027 4.233 4.340 -0.133 0.000 0.267 225 Q C 0.543 176.410 176.000 -0.223 0.000 0.999 225 Q CA 0.296 55.986 55.803 -0.189 0.000 0.886 225 Q CB 0.564 29.182 28.738 -0.201 0.000 1.243 225 Q HN 0.228 nan 8.270 nan 0.000 0.415 226 R N 1.997 122.405 120.500 -0.154 0.000 2.134 226 R HA -0.200 4.060 4.340 -0.133 0.000 0.248 226 R C 0.286 176.510 176.300 -0.127 0.000 1.143 226 R CA 2.010 58.035 56.100 -0.126 0.000 0.957 226 R CB 0.292 30.546 30.300 -0.076 0.000 0.867 226 R HN 0.632 nan 8.270 nan 0.000 0.441 227 D N -0.456 119.873 120.400 -0.117 0.000 2.369 227 D HA 0.070 4.630 4.640 -0.133 0.000 0.211 227 D C -0.412 175.863 176.300 -0.043 0.000 1.077 227 D CA 0.109 54.084 54.000 -0.041 0.000 0.842 227 D CB 0.824 41.648 40.800 0.041 0.000 0.947 227 D HN -0.002 nan 8.370 nan 0.000 0.509 228 V N 1.599 121.362 119.914 -0.251 0.000 2.432 228 V HA 0.162 4.202 4.120 -0.133 0.000 0.275 228 V C 0.519 176.499 176.094 -0.190 0.000 1.043 228 V CA -0.288 61.821 62.300 -0.318 0.000 0.925 228 V CB 1.340 32.857 31.823 -0.509 0.000 0.985 228 V HN 0.001 nan 8.190 nan 0.000 0.466 229 N N 3.139 121.842 118.700 0.005 0.000 2.282 229 N HA 0.531 5.192 4.740 -0.133 0.000 0.240 229 N C 0.330 175.942 175.510 0.169 0.000 1.182 229 N CA 0.334 53.455 53.050 0.118 0.000 0.874 229 N CB 1.151 39.712 38.487 0.122 0.000 1.126 229 N HN 0.961 nan 8.380 nan 0.000 0.516 230 G N 0.240 109.024 108.800 -0.027 0.000 2.315 230 G HA2 0.078 3.958 3.960 -0.133 0.000 0.296 230 G HA3 0.078 3.958 3.960 -0.133 0.000 0.296 230 G C -1.960 172.608 174.900 -0.553 0.000 1.289 230 G CA -1.052 43.894 45.100 -0.256 0.000 0.996 230 G HN 0.031 nan 8.290 nan 0.000 0.487 231 F N -0.721 119.365 119.950 0.226 0.000 2.569 231 F HA 0.713 5.162 4.527 -0.131 0.000 0.312 231 F C -0.255 175.662 175.800 0.195 0.000 1.109 231 F CA -0.818 57.329 58.000 0.246 0.000 0.919 231 F CB 2.275 41.420 39.000 0.241 0.000 1.211 231 F HN 0.480 nan 8.300 nan 0.000 0.446 232 L N 5.373 126.793 121.223 0.328 0.000 2.294 232 L HA 0.855 5.115 4.340 -0.133 0.000 0.283 232 L C -0.793 176.164 176.870 0.145 0.000 1.015 232 L CA -0.678 54.274 54.840 0.187 0.000 0.831 232 L CB 0.903 43.039 42.059 0.128 0.000 1.217 232 L HN 0.498 nan 8.230 nan 0.000 0.420 233 V N 2.023 121.989 119.914 0.088 0.000 3.167 233 V HA 1.010 5.050 4.120 -0.133 0.000 0.310 233 V C 0.348 176.408 176.094 -0.056 0.000 1.207 233 V CA -0.211 62.117 62.300 0.046 0.000 1.059 233 V CB 1.107 32.993 31.823 0.104 0.000 1.079 233 V HN 0.771 nan 8.190 nan 0.000 0.446 239 K N 4.210 124.741 120.400 0.217 0.000 2.439 239 K HA 0.673 4.913 4.320 -0.133 0.000 0.260 239 K C -2.294 174.480 176.600 0.290 0.000 1.032 239 K CA -1.617 54.799 56.287 0.214 0.000 0.882 239 K CB 1.841 34.427 32.500 0.143 0.000 1.420 239 K HN 0.075 nan 8.250 nan 0.000 0.455 240 P HA -0.098 nan 4.420 nan 0.000 0.220 240 P C 0.065 177.497 177.300 0.220 0.000 1.148 240 P CA 1.158 64.365 63.100 0.179 0.000 0.803 240 P CB 0.287 32.035 31.700 0.081 0.000 0.782 241 E N -2.007 118.306 120.200 0.188 0.000 2.516 241 E HA -0.080 4.191 4.350 -0.133 0.000 0.199 241 E C 1.302 178.019 176.600 0.195 0.000 1.069 241 E CA 0.182 56.669 56.400 0.146 0.000 0.876 241 E CB -1.045 28.712 29.700 0.094 0.000 0.843 241 E HN 0.194 nan 8.360 nan 0.000 0.530 242 F N 0.458 120.478 119.950 0.117 0.000 2.202 242 F HA -0.198 4.249 4.527 -0.134 0.000 0.301 242 F C 1.743 177.549 175.800 0.011 0.000 1.082 242 F CA 0.801 58.834 58.000 0.056 0.000 1.313 242 F CB -0.322 38.731 39.000 0.088 0.000 1.024 242 F HN -0.106 nan 8.300 nan 0.000 0.495 243 V N 0.319 120.264 119.914 0.052 0.000 2.469 243 V HA -0.302 3.738 4.120 -0.133 0.000 0.251 243 V C 2.014 178.050 176.094 -0.097 0.000 1.064 243 V CA 2.231 64.511 62.300 -0.033 0.000 1.066 243 V CB -0.659 31.254 31.823 0.149 0.000 0.667 243 V HN 0.272 nan 8.190 nan 0.000 0.461 244 D N -0.526 119.838 120.400 -0.060 0.000 2.234 244 D HA 0.012 4.572 4.640 -0.133 0.000 0.205 244 D C 2.050 178.259 176.300 -0.152 0.000 0.962 244 D CA 0.803 54.754 54.000 -0.081 0.000 0.855 244 D CB 0.082 40.858 40.800 -0.041 0.000 0.951 244 D HN 0.397 nan 8.370 nan 0.000 0.500 245 I N 0.997 121.442 120.570 -0.208 0.000 2.202 245 I HA -0.210 3.881 4.170 -0.133 0.000 0.242 245 I C 2.358 178.287 176.117 -0.313 0.000 1.091 245 I CA 0.678 61.788 61.300 -0.316 0.000 1.368 245 I CB -0.047 37.788 38.000 -0.274 0.000 1.058 245 I HN -0.079 nan 8.210 nan 0.000 0.410 246 I N 0.658 120.953 120.570 -0.459 0.000 2.091 246 I HA -0.351 3.740 4.170 -0.133 0.000 0.239 246 I C 2.451 178.475 176.117 -0.156 0.000 1.061 246 I CA 1.526 62.604 61.300 -0.371 0.000 1.317 246 I CB -0.715 36.998 38.000 -0.478 0.000 1.031 246 I HN 0.189 nan 8.210 nan 0.000 0.401 247 K N 1.274 121.577 120.400 -0.162 0.000 2.113 247 K HA -0.189 4.052 4.320 -0.133 0.000 0.208 247 K C 2.114 178.622 176.600 -0.154 0.000 1.047 247 K CA 1.714 57.903 56.287 -0.163 0.000 0.928 247 K CB -0.497 31.925 32.500 -0.130 0.000 0.716 247 K HN 0.402 nan 8.250 nan 0.000 0.446 248 A N 1.788 124.539 122.820 -0.114 0.000 2.216 248 A HA -0.084 4.156 4.320 -0.133 0.000 0.214 248 A C 1.878 179.392 177.584 -0.117 0.000 1.160 248 A CA 1.550 53.555 52.037 -0.054 0.000 0.725 248 A CB -0.777 18.215 19.000 -0.014 0.000 0.784 248 A HN 0.473 nan 8.150 nan 0.000 0.472 249 T N -1.936 112.495 114.554 -0.204 0.000 3.380 249 T HA 0.265 4.535 4.350 -0.133 0.000 0.250 249 T C 0.470 175.026 174.700 -0.239 0.000 1.082 249 T CA -0.144 61.639 62.100 -0.529 0.000 0.968 249 T CB -0.339 68.309 68.868 -0.367 0.000 1.027 249 T HN 0.596 nan 8.240 nan 0.000 0.575 250 Q N 0.000 119.747 119.800 -0.088 0.000 2.315 250 Q HA 0.000 4.260 4.340 -0.133 0.000 0.214 250 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 250 Q CB 0.000 28.670 28.738 -0.113 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481