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 2qa5_1_B DATA FIRST_RESID 20 DATA SEQUENCE FANLPNQVHR KSVKKGFEFT LXVVGESGLG KSTLINSLFL TDLXXXXXXX DATA SEQUENCE XXXXXXXXTV QIEASTVEIX XXGVKLRLTV VDXXXXXXXX XXXXXXKTII DATA SEQUENCE SYIDEQFERY LHDESGLNRR XIIDNRVHCC FYFISPFGHG LKPLDVAFXK DATA SEQUENCE AIHNXVNIVP VIAKADTLTL KERERLKKRI LDEIEEHXIK IYHLPXXXXX DATA SEQUENCE XXXXFKEQTR LLKASIPFSV VGSNQLIXXX XXXVRGRLYP WGVVEVENPX DATA SEQUENCE HNDFLKLRTX LITHXQDLQE VTQDLHYENF RSERL 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 20 F HA 0.000 nan 4.527 nan 0.000 0.279 20 F C 0.000 175.798 175.800 -0.003 0.000 0.967 20 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 20 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 21 A N 1.177 124.092 122.820 0.158 0.000 2.093 21 A HA -0.225 4.095 4.320 -0.000 0.000 0.222 21 A C 1.679 179.301 177.584 0.064 0.000 1.162 21 A CA 2.190 54.284 52.037 0.094 0.000 0.655 21 A CB -0.905 18.123 19.000 0.048 0.000 0.805 21 A HN 0.509 nan 8.150 nan 0.000 0.461 22 N N -0.138 118.599 118.700 0.062 0.000 2.519 22 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 22 N C 1.391 176.930 175.510 0.050 0.000 1.062 22 N CA 1.001 54.077 53.050 0.043 0.000 0.910 22 N CB -0.447 38.060 38.487 0.033 0.000 0.958 22 N HN 0.644 nan 8.380 nan 0.000 0.445 23 L N 1.396 122.659 121.223 0.068 0.000 2.270 23 L HA 0.070 4.409 4.340 -0.000 0.000 0.210 23 L C -0.739 176.159 176.870 0.047 0.000 1.104 23 L CA 0.598 55.469 54.840 0.053 0.000 0.804 23 L CB -0.747 41.342 42.059 0.050 0.000 0.937 23 L HN 0.008 nan 8.230 nan 0.000 0.450 24 P HA -0.158 nan 4.420 nan 0.000 0.217 24 P C 0.740 178.084 177.300 0.073 0.000 1.150 24 P CA 1.547 64.680 63.100 0.056 0.000 0.832 24 P CB -0.280 31.448 31.700 0.047 0.000 0.787 25 N N 0.109 118.835 118.700 0.042 0.000 2.069 25 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 25 N C 2.142 177.698 175.510 0.076 0.000 1.031 25 N CA 0.853 53.919 53.050 0.026 0.000 0.852 25 N CB -0.531 37.950 38.487 -0.008 0.000 1.018 25 N HN 0.189 nan 8.380 nan 0.000 0.423 26 Q N 1.624 121.459 119.800 0.058 0.000 2.077 26 Q HA -0.178 4.161 4.340 -0.000 0.000 0.206 26 Q C 2.060 178.099 176.000 0.066 0.000 0.989 26 Q CA 1.660 57.496 55.803 0.054 0.000 0.853 26 Q CB -0.286 28.476 28.738 0.039 0.000 0.907 26 Q HN 0.263 nan 8.270 nan 0.000 0.418 27 V N 0.428 120.387 119.914 0.074 0.000 2.295 27 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 27 V C 2.447 178.602 176.094 0.102 0.000 1.049 27 V CA 2.358 64.702 62.300 0.072 0.000 1.024 27 V CB -1.019 30.844 31.823 0.067 0.000 0.648 27 V HN 0.577 nan 8.190 nan 0.000 0.447 28 H N 0.687 119.776 119.070 0.032 0.000 2.353 28 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 28 H C 2.356 177.703 175.328 0.032 0.000 1.090 28 H CA 2.583 58.657 56.048 0.044 0.000 1.327 28 H CB 0.011 29.797 29.762 0.039 0.000 1.383 28 H HN 0.307 nan 8.280 nan 0.000 0.508 29 R N 0.517 121.167 120.500 0.250 0.000 2.115 29 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 29 R C 2.503 178.829 176.300 0.043 0.000 1.111 29 R CA 1.948 58.137 56.100 0.148 0.000 0.976 29 R CB -1.625 28.737 30.300 0.103 0.000 0.870 29 R HN 0.644 nan 8.270 nan 0.000 0.445 30 K N 1.082 121.498 120.400 0.028 0.000 2.026 30 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 30 K C 2.577 179.135 176.600 -0.071 0.000 1.048 30 K CA 2.135 58.413 56.287 -0.015 0.000 0.929 30 K CB -1.121 31.378 32.500 -0.002 0.000 0.713 30 K HN 0.818 nan 8.250 nan 0.000 0.439 31 S N 0.621 116.272 115.700 -0.082 0.000 2.368 31 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 31 S C 2.198 176.569 174.600 -0.381 0.000 1.030 31 S CA 1.408 59.498 58.200 -0.185 0.000 0.999 31 S CB -0.608 62.567 63.200 -0.041 0.000 0.844 31 S HN 0.296 nan 8.310 nan 0.000 0.459 32 V N 2.529 122.300 119.914 -0.238 0.000 2.407 32 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 32 V C 2.766 178.743 176.094 -0.194 0.000 1.055 32 V CA 2.064 64.238 62.300 -0.210 0.000 1.049 32 V CB -0.853 30.926 31.823 -0.074 0.000 0.662 32 V HN 0.523 nan 8.190 nan 0.000 0.455 33 K N -0.112 120.205 120.400 -0.137 0.000 2.032 33 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 33 K C 2.388 178.900 176.600 -0.146 0.000 1.048 33 K CA 1.580 57.805 56.287 -0.103 0.000 0.927 33 K CB -0.078 32.383 32.500 -0.064 0.000 0.712 33 K HN 0.261 nan 8.250 nan 0.000 0.441 34 K N -0.590 119.687 120.400 -0.204 0.000 2.099 34 K HA 0.037 4.356 4.320 -0.000 0.000 0.203 34 K C 0.526 176.965 176.600 -0.268 0.000 1.047 34 K CA 0.860 57.032 56.287 -0.192 0.000 0.963 34 K CB 0.513 32.916 32.500 -0.161 0.000 0.759 34 K HN 0.215 nan 8.250 nan 0.000 0.451 35 G N 0.388 108.874 108.800 -0.523 0.000 2.617 35 G HA2 0.603 4.562 3.960 -0.000 0.000 0.306 35 G HA3 0.603 4.562 3.960 -0.000 0.000 0.306 35 G C -1.298 172.908 174.900 -1.158 0.000 1.360 35 G CA -0.485 44.194 45.100 -0.703 0.000 0.983 35 G HN 0.002 nan 8.290 nan 0.000 0.496 36 F N -0.592 119.353 119.950 -0.009 0.000 2.745 36 F HA 0.707 5.234 4.527 -0.000 0.000 0.316 36 F C -0.072 175.750 175.800 0.037 0.000 1.155 36 F CA -0.932 57.071 58.000 0.004 0.000 0.937 36 F CB 2.530 41.517 39.000 -0.021 0.000 1.361 36 F HN 0.554 nan 8.300 nan 0.000 0.472 37 E N 0.240 120.618 120.200 0.297 0.000 2.408 37 E HA 0.716 5.066 4.350 -0.000 0.000 0.275 37 E C -2.182 174.663 176.600 0.409 0.000 0.935 37 E CA -0.570 55.980 56.400 0.251 0.000 0.775 37 E CB 2.817 32.627 29.700 0.182 0.000 1.277 37 E HN 0.444 nan 8.360 nan 0.000 0.455 38 F N 0.604 120.629 119.950 0.125 0.000 2.746 38 F HA 0.357 4.884 4.527 -0.000 0.000 0.311 38 F C -1.517 174.322 175.800 0.066 0.000 1.135 38 F CA -0.242 57.882 58.000 0.206 0.000 0.954 38 F CB 2.219 41.274 39.000 0.091 0.000 1.276 38 F HN 0.337 nan 8.300 nan 0.000 0.440 39 T N 4.775 119.077 114.554 -0.420 0.000 3.050 39 T HA 0.636 4.985 4.350 -0.000 0.000 0.310 39 T C -1.478 172.950 174.700 -0.453 0.000 0.978 39 T CA -0.523 61.344 62.100 -0.388 0.000 1.013 39 T CB 0.716 69.355 68.868 -0.382 0.000 1.000 39 T HN 0.880 nan 8.240 nan 0.000 0.447 43 V N 3.701 123.632 119.914 0.028 0.000 2.472 43 V HA 0.969 5.089 4.120 -0.000 0.000 0.290 43 V C 0.900 176.753 176.094 -0.401 0.000 1.037 43 V CA 1.133 63.300 62.300 -0.222 0.000 0.908 43 V CB 1.509 33.115 31.823 -0.362 0.000 0.985 43 V HN 1.044 nan 8.190 nan 0.000 0.454 44 G N 4.111 112.638 108.800 -0.455 0.000 3.125 44 G HA2 0.404 4.364 3.960 -0.000 0.000 0.136 44 G HA3 0.404 4.364 3.960 -0.000 0.000 0.136 44 G C -0.655 174.022 174.900 -0.372 0.000 1.411 44 G CA -0.060 44.687 45.100 -0.588 0.000 1.130 44 G HN 0.534 nan 8.290 nan 0.000 0.701 45 E N 0.395 120.445 120.200 -0.250 0.000 2.522 45 E HA 0.405 4.754 4.350 -0.000 0.000 0.315 45 E C -0.954 175.560 176.600 -0.144 0.000 0.917 45 E CA -0.389 55.914 56.400 -0.162 0.000 0.796 45 E CB 1.916 31.548 29.700 -0.114 0.000 1.323 45 E HN 0.538 nan 8.360 nan 0.000 0.397 46 S N 1.382 117.013 115.700 -0.115 0.000 2.430 46 S HA 0.653 5.123 4.470 -0.000 0.000 0.282 46 S C 0.336 174.895 174.600 -0.068 0.000 1.186 46 S CA -0.260 57.880 58.200 -0.099 0.000 1.060 46 S CB 0.802 63.954 63.200 -0.080 0.000 0.966 46 S HN 0.551 nan 8.310 nan 0.000 0.501 47 G N 2.093 110.851 108.800 -0.069 0.000 2.733 47 G HA2 0.548 4.507 3.960 -0.000 0.000 0.289 47 G HA3 0.548 4.507 3.960 -0.000 0.000 0.289 47 G C -0.784 174.055 174.900 -0.102 0.000 1.473 47 G CA -0.756 44.283 45.100 -0.103 0.000 1.123 47 G HN 0.786 nan 8.290 nan 0.000 0.544 48 L N 2.895 124.032 121.223 -0.143 0.000 3.154 48 L HA 0.478 4.818 4.340 -0.000 0.000 0.266 48 L C 1.213 178.010 176.870 -0.122 0.000 1.300 48 L CA 0.499 55.270 54.840 -0.116 0.000 1.028 48 L CB 0.229 42.222 42.059 -0.111 0.000 1.412 48 L HN 1.070 nan 8.230 nan 0.000 0.564 49 G N -0.109 108.596 108.800 -0.159 0.000 2.138 49 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.193 49 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.193 49 G C 0.813 175.583 174.900 -0.216 0.000 0.998 49 G CA 0.265 45.298 45.100 -0.111 0.000 0.668 49 G HN 0.465 nan 8.290 nan 0.000 0.516 50 K N 0.756 120.880 120.400 -0.461 0.000 2.057 50 K HA -0.011 4.308 4.320 -0.000 0.000 0.206 50 K C 2.705 179.150 176.600 -0.259 0.000 1.050 50 K CA 1.810 57.682 56.287 -0.692 0.000 0.935 50 K CB -0.169 31.854 32.500 -0.796 0.000 0.715 50 K HN 0.563 nan 8.250 nan 0.000 0.439 51 S N -0.415 115.188 115.700 -0.162 0.000 2.501 51 S HA -0.038 4.432 4.470 -0.000 0.000 0.220 51 S C 1.969 176.561 174.600 -0.013 0.000 0.997 51 S CA 0.906 59.068 58.200 -0.064 0.000 0.919 51 S CB 0.195 63.357 63.200 -0.063 0.000 0.778 51 S HN 0.180 nan 8.310 nan 0.000 0.523 52 T N 1.271 115.813 114.554 -0.021 0.000 2.978 52 T HA 0.213 4.563 4.350 -0.000 0.000 0.262 52 T C 1.522 176.256 174.700 0.057 0.000 1.063 52 T CA 0.823 62.929 62.100 0.011 0.000 1.140 52 T CB -0.421 68.446 68.868 -0.003 0.000 0.886 52 T HN 0.318 nan 8.240 nan 0.000 0.470 53 L N 0.305 121.580 121.223 0.086 0.000 2.131 53 L HA 0.329 4.668 4.340 -0.000 0.000 0.206 53 L C 2.128 179.135 176.870 0.229 0.000 1.087 53 L CA 1.197 56.152 54.840 0.193 0.000 0.767 53 L CB -0.363 41.866 42.059 0.284 0.000 0.917 53 L HN 0.252 nan 8.230 nan 0.000 0.441 54 I N -0.249 120.445 120.570 0.206 0.000 2.394 54 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 54 I C 1.961 178.242 176.117 0.273 0.000 1.136 54 I CA 0.889 62.341 61.300 0.253 0.000 1.425 54 I CB -0.268 37.869 38.000 0.228 0.000 1.079 54 I HN 0.337 nan 8.210 nan 0.000 0.425 55 N N -0.396 118.413 118.700 0.182 0.000 2.188 55 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 55 N C 2.036 177.640 175.510 0.157 0.000 1.018 55 N CA 1.524 54.672 53.050 0.164 0.000 0.858 55 N CB -0.349 38.193 38.487 0.091 0.000 0.989 55 N HN 0.296 nan 8.380 nan 0.000 0.426 56 S N 0.036 115.821 115.700 0.141 0.000 2.406 56 S HA 0.010 4.479 4.470 -0.000 0.000 0.228 56 S C 1.842 176.565 174.600 0.204 0.000 1.020 56 S CA 0.224 58.496 58.200 0.121 0.000 0.965 56 S CB -0.224 63.002 63.200 0.044 0.000 0.798 56 S HN 0.106 nan 8.310 nan 0.000 0.488 57 L N 0.429 121.734 121.223 0.137 0.000 2.051 57 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 57 L C 1.175 177.790 176.870 -0.425 0.000 1.076 57 L CA 1.918 56.595 54.840 -0.272 0.000 0.758 57 L CB -0.696 40.881 42.059 -0.802 0.000 0.890 57 L HN 0.455 nan 8.230 nan 0.000 0.433 58 F N -1.998 118.021 119.950 0.115 0.000 2.729 58 F HA 0.341 4.868 4.527 -0.000 0.000 0.315 58 F C 0.752 176.587 175.800 0.058 0.000 1.102 58 F CA -0.548 57.491 58.000 0.065 0.000 1.204 58 F CB 0.237 39.262 39.000 0.041 0.000 1.052 58 F HN -0.236 nan 8.300 nan 0.000 0.551 59 L N 1.378 122.709 121.223 0.179 0.000 3.717 59 L HA -0.224 4.116 4.340 -0.000 0.000 0.411 59 L C -0.228 176.706 176.870 0.105 0.000 1.233 59 L CA 0.838 55.745 54.840 0.112 0.000 0.917 59 L CB -2.754 39.360 42.059 0.091 0.000 1.902 59 L HN 0.470 nan 8.230 nan 0.000 0.894 60 T N -4.377 110.250 114.554 0.122 0.000 2.802 60 T HA 0.534 4.884 4.350 -0.000 0.000 0.311 60 T C -0.945 173.804 174.700 0.082 0.000 1.405 60 T CA -0.577 61.573 62.100 0.084 0.000 1.016 60 T CB 3.068 71.980 68.868 0.074 0.000 1.352 60 T HN 0.249 nan 8.240 nan 0.000 0.498 61 D N 0.605 121.037 120.400 0.052 0.000 2.272 61 D HA 0.562 5.202 4.640 -0.000 0.000 0.247 61 D C -0.500 175.820 176.300 0.033 0.000 0.990 61 D CA -0.683 53.343 54.000 0.043 0.000 0.931 61 D CB 1.481 42.297 40.800 0.025 0.000 1.195 61 D HN 0.553 nan 8.370 nan 0.000 0.477 79 V N 6.058 125.934 119.914 -0.063 0.000 2.483 79 V HA 0.830 4.950 4.120 -0.000 0.000 0.295 79 V C -0.201 175.825 176.094 -0.113 0.000 1.035 79 V CA -0.488 61.729 62.300 -0.138 0.000 0.896 79 V CB 1.668 33.352 31.823 -0.230 0.000 0.986 79 V HN 0.909 nan 8.190 nan 0.000 0.447 80 Q N 4.915 124.633 119.800 -0.136 0.000 2.309 80 Q HA 0.580 4.920 4.340 -0.000 0.000 0.273 80 Q C -1.876 174.059 176.000 -0.109 0.000 1.040 80 Q CA -0.641 55.108 55.803 -0.090 0.000 0.834 80 Q CB 2.651 31.352 28.738 -0.062 0.000 1.345 80 Q HN 0.841 nan 8.270 nan 0.000 0.414 81 I N -0.558 119.969 120.570 -0.071 0.000 2.569 81 I HA 0.701 4.871 4.170 -0.000 0.000 0.296 81 I C -1.042 175.052 176.117 -0.039 0.000 1.028 81 I CA -0.548 60.715 61.300 -0.061 0.000 1.082 81 I CB 2.365 40.354 38.000 -0.019 0.000 1.264 81 I HN 0.668 nan 8.210 nan 0.000 0.429 82 E N 4.116 124.290 120.200 -0.042 0.000 2.241 82 E HA 0.767 5.117 4.350 -0.000 0.000 0.263 82 E C -1.217 175.361 176.600 -0.038 0.000 0.882 82 E CA -0.903 55.477 56.400 -0.034 0.000 0.769 82 E CB 1.930 31.609 29.700 -0.036 0.000 1.185 82 E HN 0.953 nan 8.360 nan 0.000 0.415 83 A N 2.748 125.550 122.820 -0.030 0.000 2.303 83 A HA 0.815 5.135 4.320 -0.000 0.000 0.317 83 A C -0.619 176.945 177.584 -0.033 0.000 1.149 83 A CA -0.202 51.816 52.037 -0.033 0.000 0.822 83 A CB 1.232 20.220 19.000 -0.020 0.000 1.131 83 A HN 0.588 nan 8.150 nan 0.000 0.493 84 S N 0.157 115.831 115.700 -0.043 0.000 2.580 84 S HA 0.573 5.043 4.470 -0.000 0.000 0.281 84 S C -0.701 173.872 174.600 -0.045 0.000 1.129 84 S CA 0.075 58.252 58.200 -0.039 0.000 0.862 84 S CB 1.171 64.348 63.200 -0.038 0.000 1.090 84 S HN 1.594 nan 8.310 nan 0.000 0.451 85 T N 1.512 116.051 114.554 -0.025 0.000 2.895 85 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 85 T C -0.880 173.815 174.700 -0.008 0.000 1.014 85 T CA -0.362 61.729 62.100 -0.015 0.000 1.037 85 T CB 0.930 69.797 68.868 -0.002 0.000 1.006 85 T HN 0.910 nan 8.240 nan 0.000 0.468 86 V N 3.915 123.830 119.914 0.002 0.000 2.823 86 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 86 V C -0.310 175.807 176.094 0.039 0.000 1.072 86 V CA -0.869 61.445 62.300 0.023 0.000 0.937 86 V CB 2.108 33.949 31.823 0.030 0.000 1.013 86 V HN 0.971 nan 8.190 nan 0.000 0.430 87 E N 1.884 122.110 120.200 0.043 0.000 2.336 87 E HA 0.864 5.214 4.350 -0.000 0.000 0.267 87 E C -1.125 175.505 176.600 0.051 0.000 0.906 87 E CA -0.516 55.911 56.400 0.045 0.000 0.781 87 E CB 3.020 32.738 29.700 0.031 0.000 1.261 87 E HN 0.595 nan 8.360 nan 0.000 0.436 93 V N 0.936 120.925 119.914 0.125 0.000 2.668 93 V HA 0.848 4.968 4.120 -0.000 0.000 0.304 93 V C 0.141 176.273 176.094 0.063 0.000 1.071 93 V CA -0.603 61.779 62.300 0.137 0.000 0.894 93 V CB 1.704 33.571 31.823 0.073 0.000 1.008 93 V HN 1.095 nan 8.190 nan 0.000 0.425 94 K N 4.834 125.284 120.400 0.083 0.000 2.234 94 K HA 0.839 5.159 4.320 -0.000 0.000 0.277 94 K C -1.046 175.581 176.600 0.045 0.000 1.038 94 K CA -0.260 56.053 56.287 0.045 0.000 0.888 94 K CB 1.250 33.779 32.500 0.049 0.000 1.091 94 K HN 0.679 nan 8.250 nan 0.000 0.467 95 L N 1.823 123.028 121.223 -0.030 0.000 2.329 95 L HA 0.798 5.137 4.340 -0.000 0.000 0.279 95 L C 0.500 177.331 176.870 -0.065 0.000 1.014 95 L CA -1.074 53.724 54.840 -0.070 0.000 0.814 95 L CB 2.009 43.913 42.059 -0.258 0.000 1.257 95 L HN 0.912 nan 8.230 nan 0.000 0.424 96 R N 5.025 125.489 120.500 -0.059 0.000 2.371 96 R HA 0.618 4.958 4.340 -0.000 0.000 0.312 96 R C -1.365 174.882 176.300 -0.089 0.000 0.980 96 R CA -0.424 55.636 56.100 -0.066 0.000 0.867 96 R CB 0.554 30.820 30.300 -0.055 0.000 1.163 96 R HN 0.621 nan 8.270 nan 0.000 0.492 97 L N 2.523 123.695 121.223 -0.086 0.000 2.270 97 L HA 0.353 4.693 4.340 -0.000 0.000 0.286 97 L C 0.907 177.731 176.870 -0.076 0.000 1.059 97 L CA -0.637 54.154 54.840 -0.081 0.000 0.839 97 L CB 2.030 44.052 42.059 -0.061 0.000 1.221 97 L HN 0.734 nan 8.230 nan 0.000 0.431 98 T N 3.808 118.308 114.554 -0.090 0.000 2.739 98 T HA 0.401 4.751 4.350 -0.000 0.000 0.298 98 T C -0.079 174.550 174.700 -0.118 0.000 0.929 98 T CA -0.545 61.480 62.100 -0.124 0.000 1.014 98 T CB 0.086 68.860 68.868 -0.157 0.000 0.914 98 T HN 0.197 nan 8.240 nan 0.000 0.509 99 V N 5.569 125.417 119.914 -0.110 0.000 2.509 99 V HA 0.439 4.559 4.120 -0.000 0.000 0.284 99 V C 0.384 176.404 176.094 -0.123 0.000 1.047 99 V CA -0.917 61.327 62.300 -0.095 0.000 0.952 99 V CB 1.540 33.315 31.823 -0.080 0.000 0.988 99 V HN 0.664 nan 8.190 nan 0.000 0.469 100 V N 3.656 123.504 119.914 -0.110 0.000 2.304 100 V HA 0.472 4.592 4.120 -0.000 0.000 0.269 100 V C 0.553 176.591 176.094 -0.095 0.000 1.036 100 V CA 0.301 62.536 62.300 -0.108 0.000 0.840 100 V CB 0.713 32.494 31.823 -0.070 0.000 1.036 100 V HN 1.144 nan 8.190 nan 0.000 0.466 117 T N 0.255 114.855 114.554 0.077 0.000 2.833 117 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 117 T C 1.819 176.579 174.700 0.100 0.000 1.054 117 T CA 1.976 64.123 62.100 0.079 0.000 1.135 117 T CB -0.550 68.360 68.868 0.069 0.000 0.869 117 T HN 0.500 nan 8.240 nan 0.000 0.466 118 I N 1.854 122.495 120.570 0.117 0.000 2.852 118 I HA 0.085 4.254 4.170 -0.000 0.000 0.264 118 I C 2.221 178.396 176.117 0.096 0.000 1.179 118 I CA 0.304 61.688 61.300 0.138 0.000 1.480 118 I CB -0.314 37.825 38.000 0.231 0.000 1.111 118 I HN 0.259 nan 8.210 nan 0.000 0.441 119 I N -0.786 119.800 120.570 0.026 0.000 2.423 119 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 119 I C 2.369 178.507 176.117 0.035 0.000 1.151 119 I CA 1.289 62.588 61.300 -0.002 0.000 1.421 119 I CB -1.236 36.741 38.000 -0.039 0.000 1.079 119 I HN 0.144 nan 8.210 nan 0.000 0.431 120 S N 0.221 115.956 115.700 0.058 0.000 2.388 120 S HA -0.103 4.366 4.470 -0.000 0.000 0.223 120 S C 1.983 176.614 174.600 0.053 0.000 1.034 120 S CA 0.464 58.695 58.200 0.053 0.000 0.963 120 S CB -0.372 62.864 63.200 0.059 0.000 0.827 120 S HN 0.588 nan 8.310 nan 0.000 0.481 121 Y N 3.019 123.297 120.300 -0.036 0.000 2.163 121 Y HA -0.061 4.489 4.550 -0.000 0.000 0.288 121 Y C 1.914 177.737 175.900 -0.127 0.000 1.136 121 Y CA 1.886 59.949 58.100 -0.061 0.000 1.147 121 Y CB -0.436 38.000 38.460 -0.041 0.000 0.987 121 Y HN 0.394 nan 8.280 nan 0.000 0.509 122 I N -2.033 118.567 120.570 0.049 0.000 2.439 122 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 122 I C 1.857 177.634 176.117 -0.566 0.000 1.139 122 I CA 2.049 63.228 61.300 -0.202 0.000 1.438 122 I CB -0.475 37.496 38.000 -0.050 0.000 1.085 122 I HN 0.107 nan 8.210 nan 0.000 0.427 123 D N 1.219 121.442 120.400 -0.295 0.000 2.289 123 D HA -0.186 4.454 4.640 -0.000 0.000 0.207 123 D C 2.060 178.288 176.300 -0.119 0.000 0.966 123 D CA 0.836 54.742 54.000 -0.158 0.000 0.868 123 D CB -0.000 40.844 40.800 0.074 0.000 0.943 123 D HN 0.585 nan 8.370 nan 0.000 0.514 124 E N -0.217 119.874 120.200 -0.182 0.000 2.110 124 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 124 E C 1.682 178.168 176.600 -0.190 0.000 0.988 124 E CA 0.982 57.283 56.400 -0.165 0.000 0.804 124 E CB 0.139 29.704 29.700 -0.224 0.000 0.745 124 E HN 0.099 nan 8.360 nan 0.000 0.458 125 Q N -0.423 119.162 119.800 -0.359 0.000 2.297 125 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 125 Q C 1.605 177.558 176.000 -0.078 0.000 0.962 125 Q CA 1.138 56.759 55.803 -0.303 0.000 0.879 125 Q CB -0.153 28.303 28.738 -0.469 0.000 0.947 125 Q HN 0.417 nan 8.270 nan 0.000 0.462 126 F N -0.407 119.577 119.950 0.057 0.000 2.186 126 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 126 F C 2.208 178.156 175.800 0.247 0.000 1.090 126 F CA 0.813 58.941 58.000 0.212 0.000 1.307 126 F CB 0.089 39.207 39.000 0.196 0.000 1.019 126 F HN 0.134 nan 8.300 nan 0.000 0.489 127 E N 1.150 121.520 120.200 0.282 0.000 2.152 127 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 127 E C 2.334 179.037 176.600 0.172 0.000 0.983 127 E CA 1.417 57.936 56.400 0.198 0.000 0.818 127 E CB -0.098 29.656 29.700 0.090 0.000 0.758 127 E HN 0.223 nan 8.360 nan 0.000 0.467 128 R N -0.266 120.314 120.500 0.134 0.000 2.090 128 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 128 R C 2.189 178.613 176.300 0.208 0.000 1.110 128 R CA 1.544 57.722 56.100 0.130 0.000 0.973 128 R CB -1.607 28.720 30.300 0.045 0.000 0.869 128 R HN 0.466 nan 8.270 nan 0.000 0.440 129 Y N 0.269 120.636 120.300 0.111 0.000 2.314 129 Y HA 0.051 4.601 4.550 -0.000 0.000 0.293 129 Y C 2.128 178.129 175.900 0.167 0.000 1.129 129 Y CA 1.440 59.594 58.100 0.089 0.000 1.201 129 Y CB -0.015 38.440 38.460 -0.009 0.000 0.999 129 Y HN 0.228 nan 8.280 nan 0.000 0.541 130 L N -0.757 120.706 121.223 0.402 0.000 2.131 130 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 130 L C 2.320 179.309 176.870 0.200 0.000 1.092 130 L CA 1.894 56.952 54.840 0.363 0.000 0.759 130 L CB -0.545 41.795 42.059 0.468 0.000 0.903 130 L HN 0.249 nan 8.230 nan 0.000 0.435 131 H N -0.128 118.985 119.070 0.073 0.000 2.326 131 H HA -0.156 4.400 4.556 -0.000 0.000 0.301 131 H C 1.750 177.054 175.328 -0.041 0.000 1.081 131 H CA 2.153 58.212 56.048 0.018 0.000 1.334 131 H CB -0.027 29.749 29.762 0.022 0.000 1.385 131 H HN 0.384 nan 8.280 nan 0.000 0.504 132 D N -0.256 120.074 120.400 -0.117 0.000 2.224 132 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 132 D C 2.079 178.216 176.300 -0.271 0.000 0.965 132 D CA 0.807 54.679 54.000 -0.213 0.000 0.852 132 D CB -0.147 40.551 40.800 -0.171 0.000 0.947 132 D HN 0.576 nan 8.370 nan 0.000 0.494 133 E N -0.081 119.914 120.200 -0.342 0.000 2.047 133 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 133 E C 0.168 176.672 176.600 -0.159 0.000 0.987 133 E CA 0.649 56.872 56.400 -0.296 0.000 0.799 133 E CB 0.206 29.702 29.700 -0.341 0.000 0.752 133 E HN -0.054 nan 8.360 nan 0.000 0.449 134 S N -1.185 114.440 115.700 -0.125 0.000 2.622 134 S HA 0.521 4.991 4.470 -0.000 0.000 0.283 134 S C -0.368 174.127 174.600 -0.175 0.000 1.197 134 S CA 0.162 58.318 58.200 -0.074 0.000 1.146 134 S CB 0.946 64.164 63.200 0.029 0.000 1.007 134 S HN 0.393 nan 8.310 nan 0.000 0.478 135 G N 1.672 110.348 108.800 -0.207 0.000 2.325 135 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.214 135 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.214 135 G C 0.758 175.595 174.900 -0.106 0.000 1.087 135 G CA -0.019 44.985 45.100 -0.160 0.000 0.811 135 G HN 1.146 nan 8.290 nan 0.000 0.486 136 L N -0.134 121.034 121.223 -0.092 0.000 1.989 136 L HA 0.308 4.648 4.340 -0.000 0.000 0.211 136 L C 1.191 178.029 176.870 -0.053 0.000 1.071 136 L CA 2.394 57.198 54.840 -0.061 0.000 0.749 136 L CB -0.985 41.042 42.059 -0.053 0.000 0.890 136 L HN 0.533 nan 8.230 nan 0.000 0.431 137 N N -0.378 118.288 118.700 -0.057 0.000 2.446 137 N HA 0.596 5.336 4.740 -0.000 0.000 0.265 137 N C -0.964 174.513 175.510 -0.055 0.000 0.975 137 N CA -0.452 52.570 53.050 -0.047 0.000 0.928 137 N CB 1.030 39.495 38.487 -0.036 0.000 1.160 137 N HN 0.522 nan 8.380 nan 0.000 0.495 138 R N 1.431 121.900 120.500 -0.051 0.000 2.437 138 R HA 0.642 4.982 4.340 -0.000 0.000 0.310 138 R C 0.234 176.512 176.300 -0.037 0.000 0.955 138 R CA -0.628 55.437 56.100 -0.057 0.000 0.851 138 R CB 1.168 31.427 30.300 -0.069 0.000 1.161 138 R HN 0.445 nan 8.270 nan 0.000 0.446 142 I N 2.620 123.236 120.570 0.077 0.000 2.439 142 I HA 0.556 4.726 4.170 -0.000 0.000 0.283 142 I C -0.862 175.317 176.117 0.104 0.000 1.023 142 I CA -0.335 61.010 61.300 0.076 0.000 1.100 142 I CB 1.676 39.701 38.000 0.041 0.000 1.238 142 I HN 0.610 nan 8.210 nan 0.000 0.445 143 D N 5.189 125.654 120.400 0.108 0.000 2.274 143 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 143 D C -0.806 175.469 176.300 -0.041 0.000 1.104 143 D CA -0.491 53.547 54.000 0.063 0.000 0.840 143 D CB 1.301 42.069 40.800 -0.053 0.000 1.100 143 D HN 0.494 nan 8.370 nan 0.000 0.477 144 N N 2.958 121.606 118.700 -0.087 0.000 2.761 144 N HA 0.143 4.883 4.740 -0.000 0.000 0.317 144 N C -0.627 174.733 175.510 -0.250 0.000 1.546 144 N CA -0.360 52.594 53.050 -0.160 0.000 1.015 144 N CB 0.555 38.975 38.487 -0.111 0.000 1.343 144 N HN 0.314 nan 8.380 nan 0.000 0.504 145 R N -0.218 120.101 120.500 -0.303 0.000 2.297 145 R HA 0.353 4.693 4.340 -0.000 0.000 0.308 145 R C -0.074 175.924 176.300 -0.503 0.000 1.029 145 R CA -0.461 55.448 56.100 -0.318 0.000 0.929 145 R CB 1.323 31.541 30.300 -0.136 0.000 1.046 145 R HN -0.070 nan 8.270 nan 0.000 0.461 146 V N 5.634 125.332 119.914 -0.361 0.000 2.421 146 V HA -0.051 4.069 4.120 -0.000 0.000 0.271 146 V C 1.085 177.021 176.094 -0.263 0.000 1.031 146 V CA 0.183 62.286 62.300 -0.328 0.000 1.032 146 V CB 0.430 32.175 31.823 -0.130 0.000 1.009 146 V HN 0.805 nan 8.190 nan 0.000 0.477 147 H N 2.534 121.406 119.070 -0.331 0.000 2.428 147 H HA 0.072 4.628 4.556 -0.000 0.000 0.296 147 H C 0.799 176.015 175.328 -0.188 0.000 1.062 147 H CA 1.090 56.913 56.048 -0.375 0.000 1.350 147 H CB 0.367 29.573 29.762 -0.926 0.000 1.403 147 H HN 0.668 nan 8.280 nan 0.000 0.533 148 C N -0.371 118.876 119.300 -0.089 0.000 3.170 148 C HA 0.572 5.031 4.460 -0.000 0.000 0.319 148 C C -0.621 174.409 174.990 0.068 0.000 1.260 148 C CA -1.047 57.996 59.018 0.042 0.000 1.374 148 C CB 1.018 28.809 27.740 0.084 0.000 1.739 148 C HN 0.506 nan 8.230 nan 0.000 0.479 149 C N 4.426 123.855 119.300 0.216 0.000 2.456 149 C HA 0.852 5.312 4.460 -0.000 0.000 0.325 149 C C -1.316 173.998 174.990 0.541 0.000 1.217 149 C CA -0.345 58.852 59.018 0.298 0.000 1.687 149 C CB 0.688 28.620 27.740 0.319 0.000 2.270 149 C HN 0.791 nan 8.230 nan 0.000 0.499 150 F N 5.165 125.223 119.950 0.181 0.000 2.434 150 F HA 0.336 4.863 4.527 -0.000 0.000 0.367 150 F C -0.323 175.586 175.800 0.180 0.000 1.093 150 F CA -0.860 57.225 58.000 0.142 0.000 1.085 150 F CB 0.411 39.521 39.000 0.184 0.000 1.322 150 F HN 0.669 nan 8.300 nan 0.000 0.452 151 Y N 3.783 124.162 120.300 0.132 0.000 2.383 151 Y HA 0.401 4.951 4.550 -0.000 0.000 0.344 151 Y C -0.797 175.086 175.900 -0.029 0.000 0.986 151 Y CA -0.481 57.676 58.100 0.094 0.000 1.175 151 Y CB 0.333 38.836 38.460 0.072 0.000 1.152 151 Y HN 0.295 nan 8.280 nan 0.000 0.511 152 F N 6.697 126.494 119.950 -0.254 0.000 2.411 152 F HA 0.303 4.830 4.527 -0.000 0.000 0.355 152 F C -0.159 175.592 175.800 -0.082 0.000 1.117 152 F CA -0.762 57.160 58.000 -0.130 0.000 1.139 152 F CB 0.406 39.314 39.000 -0.154 0.000 1.120 152 F HN 0.216 nan 8.300 nan 0.000 0.493 153 I N 2.246 122.891 120.570 0.124 0.000 2.392 153 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 153 I C 0.291 176.425 176.117 0.030 0.000 0.985 153 I CA -0.666 60.700 61.300 0.111 0.000 1.221 153 I CB 1.284 39.340 38.000 0.093 0.000 1.366 153 I HN 0.504 nan 8.210 nan 0.000 0.467 154 S N 6.276 121.963 115.700 -0.022 0.000 2.565 154 S HA 0.364 4.834 4.470 -0.000 0.000 0.274 154 S C -1.790 172.703 174.600 -0.179 0.000 1.309 154 S CA -0.876 57.230 58.200 -0.158 0.000 1.043 154 S CB 1.252 64.310 63.200 -0.236 0.000 0.939 154 S HN 0.480 nan 8.310 nan 0.000 0.504 155 P HA 0.078 nan 4.420 nan 0.000 0.230 155 P C -0.439 176.892 177.300 0.052 0.000 1.158 155 P CA 0.506 63.531 63.100 -0.124 0.000 0.769 155 P CB -0.147 31.497 31.700 -0.094 0.000 0.807 156 F N 1.043 120.988 119.950 -0.009 0.000 2.462 156 F HA 0.609 5.136 4.527 -0.000 0.000 0.354 156 F C 1.192 176.976 175.800 -0.026 0.000 1.192 156 F CA -1.529 56.453 58.000 -0.030 0.000 1.173 156 F CB -0.383 38.608 39.000 -0.014 0.000 1.402 156 F HN -0.164 nan 8.300 nan 0.000 0.595 157 G N 1.367 110.229 108.800 0.103 0.000 2.030 157 G HA2 0.104 4.064 3.960 -0.000 0.000 0.309 157 G HA3 0.104 4.064 3.960 -0.000 0.000 0.309 157 G C -0.623 174.274 174.900 -0.005 0.000 1.668 157 G CA -0.940 44.201 45.100 0.068 0.000 0.926 157 G HN 0.559 nan 8.290 nan 0.000 0.652 158 H N 0.492 119.595 119.070 0.056 0.000 2.567 158 H HA 0.297 4.853 4.556 -0.000 0.000 0.281 158 H C 1.575 176.921 175.328 0.029 0.000 1.055 158 H CA 1.922 57.992 56.048 0.036 0.000 1.185 158 H CB 0.515 30.292 29.762 0.026 0.000 1.325 158 H HN 0.686 nan 8.280 nan 0.000 0.622 159 G N -0.463 108.403 108.800 0.109 0.000 2.680 159 G HA2 0.526 4.486 3.960 -0.000 0.000 0.290 159 G HA3 0.526 4.486 3.960 -0.000 0.000 0.290 159 G C -1.718 173.219 174.900 0.061 0.000 1.355 159 G CA -0.830 44.328 45.100 0.096 0.000 0.903 159 G HN 0.180 nan 8.290 nan 0.000 0.474 160 L N 0.194 121.447 121.223 0.051 0.000 2.385 160 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 160 L C 0.030 176.931 176.870 0.051 0.000 0.990 160 L CA -0.894 53.974 54.840 0.047 0.000 0.821 160 L CB 1.853 43.928 42.059 0.028 0.000 1.279 160 L HN 0.494 nan 8.230 nan 0.000 0.412 161 K N 4.742 125.181 120.400 0.065 0.000 2.132 161 K HA 0.284 4.604 4.320 -0.000 0.000 0.240 161 K C -1.714 174.921 176.600 0.059 0.000 1.036 161 K CA -1.167 55.161 56.287 0.068 0.000 0.888 161 K CB 0.544 33.093 32.500 0.082 0.000 1.071 161 K HN 0.443 nan 8.250 nan 0.000 0.502 162 P HA -0.164 nan 4.420 nan 0.000 0.218 162 P C 1.250 178.595 177.300 0.075 0.000 1.152 162 P CA 0.921 64.050 63.100 0.049 0.000 0.826 162 P CB 0.181 31.905 31.700 0.040 0.000 0.790 163 L N 1.178 122.459 121.223 0.096 0.000 2.012 163 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 163 L C 1.759 178.729 176.870 0.166 0.000 1.073 163 L CA 2.295 57.218 54.840 0.139 0.000 0.748 163 L CB -1.581 40.560 42.059 0.136 0.000 0.891 163 L HN -0.054 nan 8.230 nan 0.000 0.431 164 D N -0.749 119.727 120.400 0.126 0.000 2.123 164 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 164 D C 2.313 178.571 176.300 -0.071 0.000 0.992 164 D CA 1.182 55.179 54.000 -0.005 0.000 0.833 164 D CB -0.180 40.642 40.800 0.037 0.000 0.954 164 D HN 0.231 nan 8.370 nan 0.000 0.455 165 V N 1.588 121.515 119.914 0.021 0.000 2.307 165 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 165 V C 2.609 178.771 176.094 0.114 0.000 1.045 165 V CA 1.724 64.063 62.300 0.064 0.000 1.024 165 V CB -0.787 31.085 31.823 0.082 0.000 0.651 165 V HN 0.181 nan 8.190 nan 0.000 0.449 166 A N -0.652 122.243 122.820 0.125 0.000 1.917 166 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 166 A C 1.378 179.054 177.584 0.154 0.000 1.182 166 A CA 1.432 53.553 52.037 0.140 0.000 0.633 166 A CB -0.583 18.496 19.000 0.132 0.000 0.819 166 A HN 0.467 nan 8.150 nan 0.000 0.448 170 A N 0.335 123.182 122.820 0.044 0.000 1.930 170 A HA 0.389 4.709 4.320 -0.000 0.000 0.215 170 A C 1.870 179.408 177.584 -0.076 0.000 1.176 170 A CA 1.592 53.604 52.037 -0.041 0.000 0.632 170 A CB -0.082 18.832 19.000 -0.143 0.000 0.819 170 A HN 0.598 nan 8.150 nan 0.000 0.445 171 I N 0.510 121.004 120.570 -0.127 0.000 3.928 171 I HA 0.021 4.191 4.170 -0.000 0.000 0.335 171 I C 1.436 177.604 176.117 0.085 0.000 1.325 171 I CA 0.158 61.407 61.300 -0.086 0.000 1.107 171 I CB -0.082 37.798 38.000 -0.200 0.000 1.014 171 I HN 0.585 nan 8.210 nan 0.000 0.400 172 H N -0.850 118.209 119.070 -0.019 0.000 2.539 172 H HA 0.265 4.821 4.556 -0.000 0.000 0.267 172 H C -0.187 175.161 175.328 0.033 0.000 0.982 172 H CA -0.170 55.889 56.048 0.018 0.000 1.146 172 H CB -0.184 29.569 29.762 -0.015 0.000 1.382 172 H HN 0.252 nan 8.280 nan 0.000 0.577 176 N N 3.870 122.711 118.700 0.234 0.000 2.416 176 N HA 0.395 5.135 4.740 -0.000 0.000 0.265 176 N C -0.522 175.147 175.510 0.266 0.000 1.195 176 N CA 0.155 53.371 53.050 0.277 0.000 0.943 176 N CB 0.438 39.089 38.487 0.273 0.000 1.115 176 N HN 0.548 nan 8.380 nan 0.000 0.481 177 I N 0.921 121.660 120.570 0.281 0.000 2.336 177 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 177 I C -0.014 176.246 176.117 0.238 0.000 0.991 177 I CA -1.054 60.406 61.300 0.266 0.000 1.227 177 I CB 1.243 39.379 38.000 0.227 0.000 1.366 177 I HN -0.069 nan 8.210 nan 0.000 0.466 178 V N 8.223 128.266 119.914 0.216 0.000 2.328 178 V HA 0.300 4.419 4.120 -0.000 0.000 0.278 178 V C -2.034 174.023 176.094 -0.063 0.000 1.021 178 V CA -1.608 60.725 62.300 0.054 0.000 0.838 178 V CB 1.428 33.194 31.823 -0.094 0.000 0.999 178 V HN 0.620 nan 8.190 nan 0.000 0.447 179 P HA 0.241 nan 4.420 nan 0.000 0.281 179 P C -0.826 176.354 177.300 -0.200 0.000 1.252 179 P CA -0.005 63.053 63.100 -0.070 0.000 0.778 179 P CB 1.951 33.625 31.700 -0.044 0.000 0.895 180 V N 5.550 125.275 119.914 -0.313 0.000 2.525 180 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 180 V C -0.477 175.436 176.094 -0.302 0.000 1.034 180 V CA -1.131 60.913 62.300 -0.426 0.000 0.863 180 V CB 1.264 32.565 31.823 -0.871 0.000 0.999 180 V HN 0.310 nan 8.190 nan 0.000 0.423 181 I N 7.158 127.641 120.570 -0.145 0.000 2.363 181 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 181 I C 1.015 177.131 176.117 -0.002 0.000 1.075 181 I CA 0.247 61.514 61.300 -0.056 0.000 1.333 181 I CB 1.207 39.189 38.000 -0.030 0.000 1.415 181 I HN 0.796 nan 8.210 nan 0.000 0.502 182 A N 5.364 128.224 122.820 0.067 0.000 2.425 182 A HA 0.506 4.826 4.320 -0.000 0.000 0.249 182 A C 1.079 178.705 177.584 0.070 0.000 1.084 182 A CA 0.146 52.288 52.037 0.175 0.000 0.781 182 A CB 0.161 19.282 19.000 0.203 0.000 1.019 182 A HN 0.961 nan 8.150 nan 0.000 0.490 183 K N 0.025 120.483 120.400 0.096 0.000 3.257 183 K HA -0.013 4.307 4.320 -0.000 0.000 0.270 183 K C 0.894 177.535 176.600 0.068 0.000 0.984 183 K CA 1.849 58.177 56.287 0.069 0.000 0.739 183 K CB -2.663 29.862 32.500 0.041 0.000 1.351 183 K HN 2.420 nan 8.250 nan 0.000 0.463 184 A N 0.876 123.741 122.820 0.074 0.000 2.259 184 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 184 A C 1.981 179.614 177.584 0.082 0.000 1.178 184 A CA 1.403 53.481 52.037 0.068 0.000 0.734 184 A CB -0.304 18.736 19.000 0.066 0.000 0.774 184 A HN 0.996 nan 8.150 nan 0.000 0.481 185 D N -1.206 119.259 120.400 0.108 0.000 2.269 185 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 185 D C 1.576 177.977 176.300 0.167 0.000 0.963 185 D CA 1.496 55.586 54.000 0.150 0.000 0.864 185 D CB -0.713 40.211 40.800 0.206 0.000 0.936 185 D HN 0.337 nan 8.370 nan 0.000 0.505 186 T N -0.427 114.213 114.554 0.144 0.000 3.072 186 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 186 T C 0.455 175.220 174.700 0.108 0.000 1.127 186 T CA -0.098 62.088 62.100 0.144 0.000 1.107 186 T CB -0.177 68.810 68.868 0.199 0.000 0.910 186 T HN -0.098 nan 8.240 nan 0.000 0.513 187 L N 2.106 123.379 121.223 0.084 0.000 2.307 187 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 187 L C 0.603 177.497 176.870 0.040 0.000 1.023 187 L CA -0.282 54.592 54.840 0.056 0.000 0.810 187 L CB 1.312 43.399 42.059 0.047 0.000 1.231 187 L HN 0.007 nan 8.230 nan 0.000 0.423 188 T N 3.392 117.960 114.554 0.023 0.000 2.898 188 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 188 T C 1.850 176.560 174.700 0.018 0.000 1.049 188 T CA -0.236 61.873 62.100 0.014 0.000 1.095 188 T CB 0.563 69.431 68.868 0.000 0.000 0.976 188 T HN 0.441 nan 8.240 nan 0.000 0.539 189 L N 2.151 123.385 121.223 0.019 0.000 1.990 189 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 189 L C 2.713 179.592 176.870 0.016 0.000 1.072 189 L CA 1.727 56.580 54.840 0.022 0.000 0.755 189 L CB -0.384 41.690 42.059 0.026 0.000 0.889 189 L HN 0.667 nan 8.230 nan 0.000 0.432 190 K N -0.518 119.889 120.400 0.012 0.000 2.147 190 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 190 K C 1.997 178.602 176.600 0.008 0.000 1.049 190 K CA 1.311 57.604 56.287 0.009 0.000 0.936 190 K CB -0.071 32.433 32.500 0.007 0.000 0.722 190 K HN 0.415 nan 8.250 nan 0.000 0.446 191 E N 0.230 120.434 120.200 0.008 0.000 2.072 191 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 191 E C 2.082 178.687 176.600 0.008 0.000 0.982 191 E CA 0.578 56.982 56.400 0.006 0.000 0.803 191 E CB 0.058 29.760 29.700 0.004 0.000 0.755 191 E HN 0.159 nan 8.360 nan 0.000 0.453 192 R N 1.373 121.881 120.500 0.013 0.000 2.091 192 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 192 R C 2.194 178.496 176.300 0.004 0.000 1.136 192 R CA 1.747 57.855 56.100 0.012 0.000 0.959 192 R CB -0.012 30.300 30.300 0.020 0.000 0.856 192 R HN 0.121 nan 8.270 nan 0.000 0.437 193 E N -0.135 120.068 120.200 0.004 0.000 2.106 193 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 193 E C 1.930 178.529 176.600 -0.002 0.000 0.984 193 E CA 0.928 57.327 56.400 -0.001 0.000 0.806 193 E CB 0.141 29.842 29.700 0.002 0.000 0.750 193 E HN 0.337 nan 8.360 nan 0.000 0.458 194 R N 0.215 120.718 120.500 0.005 0.000 2.075 194 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 194 R C 2.616 178.922 176.300 0.010 0.000 1.126 194 R CA 0.956 57.063 56.100 0.012 0.000 0.963 194 R CB -0.328 29.985 30.300 0.022 0.000 0.858 194 R HN 0.251 nan 8.270 nan 0.000 0.435 195 L N 1.257 122.483 121.223 0.006 0.000 2.017 195 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 195 L C 2.298 179.163 176.870 -0.008 0.000 1.073 195 L CA 1.559 56.401 54.840 0.003 0.000 0.745 195 L CB -0.136 41.923 42.059 0.000 0.000 0.894 195 L HN 0.127 nan 8.230 nan 0.000 0.432 196 K N -0.227 120.162 120.400 -0.019 0.000 2.032 196 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 196 K C 2.124 178.701 176.600 -0.038 0.000 1.048 196 K CA 1.616 57.880 56.287 -0.040 0.000 0.927 196 K CB -0.064 32.406 32.500 -0.050 0.000 0.712 196 K HN 0.355 nan 8.250 nan 0.000 0.441 197 K N 0.398 120.783 120.400 -0.025 0.000 2.057 197 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 197 K C 2.168 178.760 176.600 -0.013 0.000 1.050 197 K CA 1.097 57.372 56.287 -0.021 0.000 0.935 197 K CB -0.048 32.444 32.500 -0.014 0.000 0.715 197 K HN 0.104 nan 8.250 nan 0.000 0.439 198 R N 0.575 121.074 120.500 -0.001 0.000 2.148 198 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 198 R C 2.271 178.573 176.300 0.003 0.000 1.088 198 R CA 0.816 56.921 56.100 0.008 0.000 0.985 198 R CB -0.235 30.081 30.300 0.027 0.000 0.880 198 R HN 0.189 nan 8.270 nan 0.000 0.451 199 I N 0.822 121.389 120.570 -0.005 0.000 2.163 199 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 199 I C 2.419 178.524 176.117 -0.021 0.000 1.081 199 I CA 1.151 62.444 61.300 -0.012 0.000 1.353 199 I CB -0.204 37.783 38.000 -0.022 0.000 1.054 199 I HN 0.154 nan 8.210 nan 0.000 0.407 200 L N 0.757 121.961 121.223 -0.033 0.000 2.042 200 L HA -0.290 4.049 4.340 -0.000 0.000 0.210 200 L C 2.069 178.925 176.870 -0.024 0.000 1.076 200 L CA 1.867 56.685 54.840 -0.038 0.000 0.749 200 L CB -0.428 41.602 42.059 -0.050 0.000 0.893 200 L HN 0.212 nan 8.230 nan 0.000 0.432 201 D N -0.116 120.275 120.400 -0.016 0.000 2.116 201 D HA -0.235 4.404 4.640 -0.000 0.000 0.193 201 D C 2.140 178.439 176.300 -0.002 0.000 0.998 201 D CA 1.644 55.639 54.000 -0.008 0.000 0.836 201 D CB -0.027 40.771 40.800 -0.004 0.000 0.951 201 D HN 0.462 nan 8.370 nan 0.000 0.449 202 E N -0.326 119.875 120.200 0.001 0.000 2.150 202 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 202 E C 2.260 178.871 176.600 0.019 0.000 0.985 202 E CA 0.219 56.625 56.400 0.011 0.000 0.814 202 E CB 0.018 29.725 29.700 0.012 0.000 0.752 202 E HN 0.308 nan 8.360 nan 0.000 0.466 203 I N 1.120 121.690 120.570 0.000 0.000 2.286 203 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 203 I C 2.506 178.615 176.117 -0.014 0.000 1.115 203 I CA 1.176 62.467 61.300 -0.014 0.000 1.392 203 I CB -0.014 37.966 38.000 -0.032 0.000 1.065 203 I HN 0.119 nan 8.210 nan 0.000 0.418 204 E N 0.391 120.587 120.200 -0.007 0.000 2.299 204 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 204 E C 1.922 178.531 176.600 0.015 0.000 0.998 204 E CA 0.419 56.817 56.400 -0.004 0.000 0.851 204 E CB 0.169 29.865 29.700 -0.007 0.000 0.795 204 E HN 0.438 nan 8.360 nan 0.000 0.492 205 E N -0.486 119.730 120.200 0.027 0.000 2.274 205 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 205 E C 0.576 177.229 176.600 0.088 0.000 0.996 205 E CA 0.340 56.763 56.400 0.038 0.000 0.840 205 E CB 0.227 29.940 29.700 0.022 0.000 0.772 205 E HN 0.296 nan 8.360 nan 0.000 0.491 209 K N 5.210 125.599 120.400 -0.018 0.000 2.326 209 K HA 0.614 4.934 4.320 -0.000 0.000 0.275 209 K C -0.588 176.072 176.600 0.100 0.000 1.018 209 K CA 0.083 56.444 56.287 0.123 0.000 0.962 209 K CB 1.760 34.401 32.500 0.235 0.000 0.953 209 K HN 0.408 nan 8.250 nan 0.000 0.475 210 I N 0.870 121.490 120.570 0.084 0.000 3.466 210 I HA 0.236 4.406 4.170 -0.000 0.000 0.311 210 I C -1.228 174.982 176.117 0.155 0.000 1.155 210 I CA -1.319 60.048 61.300 0.111 0.000 0.959 210 I CB 1.365 39.402 38.000 0.061 0.000 1.332 210 I HN 0.527 nan 8.210 nan 0.000 0.483 211 Y N 2.279 122.633 120.300 0.090 0.000 2.480 211 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 211 Y C 0.356 176.308 175.900 0.087 0.000 1.031 211 Y CA -0.022 58.145 58.100 0.112 0.000 1.295 211 Y CB -0.384 38.169 38.460 0.155 0.000 1.162 211 Y HN 0.540 nan 8.280 nan 0.000 0.523 212 H N 6.674 125.536 119.070 -0.347 0.000 2.800 212 H HA 0.417 4.973 4.556 -0.000 0.000 0.291 212 H C -0.881 174.136 175.328 -0.519 0.000 1.076 212 H CA -0.637 55.242 56.048 -0.280 0.000 1.452 212 H CB 0.694 30.345 29.762 -0.184 0.000 1.461 212 H HN 0.910 nan 8.280 nan 0.000 0.488 213 L N 6.251 127.332 121.223 -0.238 0.000 2.283 213 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 213 L C -1.772 175.118 176.870 0.033 0.000 1.073 213 L CA -1.608 53.209 54.840 -0.038 0.000 0.822 213 L CB 0.861 43.053 42.059 0.222 0.000 1.186 213 L HN 0.668 nan 8.230 nan 0.000 0.436 225 K N 1.396 121.622 120.400 -0.289 0.000 2.032 225 K HA -0.020 4.300 4.320 -0.000 0.000 0.209 225 K C 1.814 178.266 176.600 -0.246 0.000 1.048 225 K CA 2.837 58.900 56.287 -0.374 0.000 0.927 225 K CB -2.147 30.304 32.500 -0.081 0.000 0.712 225 K HN 0.740 nan 8.250 nan 0.000 0.441 226 E N -0.075 120.053 120.200 -0.120 0.000 2.160 226 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 226 E C 2.428 178.974 176.600 -0.091 0.000 0.991 226 E CA 2.286 58.641 56.400 -0.076 0.000 0.810 226 E CB -1.348 28.335 29.700 -0.028 0.000 0.742 226 E HN 0.892 nan 8.360 nan 0.000 0.466 227 Q N -0.646 119.084 119.800 -0.117 0.000 2.049 227 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 227 Q C 2.478 178.401 176.000 -0.129 0.000 0.971 227 Q CA 2.078 57.827 55.803 -0.090 0.000 0.833 227 Q CB -1.186 27.531 28.738 -0.036 0.000 0.896 227 Q HN 0.613 nan 8.270 nan 0.000 0.434 228 T N -0.519 113.871 114.554 -0.274 0.000 2.995 228 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 228 T C 1.956 176.572 174.700 -0.139 0.000 1.091 228 T CA 1.083 63.046 62.100 -0.228 0.000 1.128 228 T CB -0.246 68.386 68.868 -0.392 0.000 0.891 228 T HN 0.605 nan 8.240 nan 0.000 0.492 229 R N -0.013 120.400 120.500 -0.146 0.000 2.073 229 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 229 R C 2.335 178.604 176.300 -0.051 0.000 1.134 229 R CA 1.498 57.547 56.100 -0.085 0.000 0.952 229 R CB -0.602 29.651 30.300 -0.078 0.000 0.850 229 R HN 0.395 nan 8.270 nan 0.000 0.433 230 L N 1.226 122.422 121.223 -0.045 0.000 2.042 230 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 230 L C 2.300 179.173 176.870 0.006 0.000 1.076 230 L CA 1.446 56.275 54.840 -0.018 0.000 0.749 230 L CB -0.513 41.539 42.059 -0.010 0.000 0.893 230 L HN 0.292 nan 8.230 nan 0.000 0.432 231 L N 0.045 121.280 121.223 0.021 0.000 2.012 231 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 231 L C 2.835 179.751 176.870 0.077 0.000 1.073 231 L CA 2.833 57.729 54.840 0.093 0.000 0.748 231 L CB -0.792 41.310 42.059 0.072 0.000 0.891 231 L HN 0.303 nan 8.230 nan 0.000 0.431 232 K N -0.713 119.699 120.400 0.021 0.000 2.148 232 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 232 K C 2.076 178.636 176.600 -0.067 0.000 1.050 232 K CA 1.355 57.638 56.287 -0.007 0.000 0.942 232 K CB -1.433 31.075 32.500 0.013 0.000 0.724 232 K HN 0.611 nan 8.250 nan 0.000 0.446 233 A N 0.964 123.749 122.820 -0.059 0.000 1.858 233 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 233 A C 2.619 180.130 177.584 -0.122 0.000 1.190 233 A CA 2.182 54.174 52.037 -0.076 0.000 0.617 233 A CB -0.740 18.231 19.000 -0.048 0.000 0.827 233 A HN 0.456 nan 8.150 nan 0.000 0.443 234 S N -0.552 115.075 115.700 -0.121 0.000 2.469 234 S HA 0.015 4.485 4.470 -0.000 0.000 0.238 234 S C 0.921 175.284 174.600 -0.395 0.000 0.998 234 S CA 0.139 58.246 58.200 -0.155 0.000 0.957 234 S CB -0.480 62.706 63.200 -0.023 0.000 0.764 234 S HN 0.546 nan 8.310 nan 0.000 0.514 235 I N 4.367 124.558 120.570 -0.631 0.000 2.741 235 I HA 0.086 4.256 4.170 -0.000 0.000 0.288 235 I C -2.526 173.333 176.117 -0.429 0.000 1.192 235 I CA -1.626 59.148 61.300 -0.877 0.000 1.426 235 I CB 0.808 38.379 38.000 -0.715 0.000 1.367 235 I HN -0.015 nan 8.210 nan 0.000 0.563 236 P HA 0.196 nan 4.420 nan 0.000 0.281 236 P C -1.074 175.987 177.300 -0.399 0.000 1.252 236 P CA -0.109 62.739 63.100 -0.420 0.000 0.778 236 P CB 0.227 31.802 31.700 -0.208 0.000 0.895 237 F N 1.085 120.950 119.950 -0.141 0.000 2.543 237 F HA 0.134 4.661 4.527 -0.000 0.000 0.375 237 F C 1.528 177.251 175.800 -0.128 0.000 1.075 237 F CA 0.175 58.095 58.000 -0.133 0.000 1.225 237 F CB -0.092 38.803 39.000 -0.175 0.000 1.099 237 F HN 0.225 nan 8.300 nan 0.000 0.561 238 S N 3.002 118.751 115.700 0.082 0.000 2.554 238 S HA 0.840 5.310 4.470 -0.000 0.000 0.278 238 S C -0.486 174.170 174.600 0.093 0.000 1.242 238 S CA -0.735 57.499 58.200 0.056 0.000 1.051 238 S CB 1.533 64.757 63.200 0.040 0.000 0.986 238 S HN 0.711 nan 8.310 nan 0.000 0.502 239 V N -0.706 119.264 119.914 0.093 0.000 3.147 239 V HA 0.906 5.026 4.120 -0.000 0.000 0.306 239 V C -0.957 175.227 176.094 0.150 0.000 1.209 239 V CA -0.877 61.509 62.300 0.144 0.000 1.023 239 V CB 1.482 33.392 31.823 0.144 0.000 1.059 239 V HN 0.763 nan 8.190 nan 0.000 0.435 240 V N 1.038 121.049 119.914 0.163 0.000 2.709 240 V HA 0.927 5.047 4.120 -0.000 0.000 0.308 240 V C 0.567 176.709 176.094 0.080 0.000 1.062 240 V CA 0.373 62.736 62.300 0.106 0.000 0.901 240 V CB 1.997 33.851 31.823 0.051 0.000 1.003 240 V HN 1.429 nan 8.190 nan 0.000 0.425 241 G N 2.119 110.959 108.800 0.067 0.000 2.453 241 G HA2 0.818 4.778 3.960 -0.000 0.000 0.323 241 G HA3 0.818 4.778 3.960 -0.000 0.000 0.323 241 G C -0.748 174.138 174.900 -0.024 0.000 1.198 241 G CA -0.213 44.905 45.100 0.030 0.000 0.959 241 G HN 1.217 nan 8.290 nan 0.000 0.482 242 S N -0.315 115.349 115.700 -0.060 0.000 2.578 242 S HA 0.226 4.696 4.470 -0.000 0.000 0.285 242 S C -0.189 174.373 174.600 -0.064 0.000 1.126 242 S CA -0.786 57.379 58.200 -0.060 0.000 0.878 242 S CB 1.673 64.823 63.200 -0.083 0.000 1.091 242 S HN 0.496 nan 8.310 nan 0.000 0.450 243 N N 1.153 119.829 118.700 -0.041 0.000 2.392 243 N HA 0.118 4.858 4.740 -0.000 0.000 0.177 243 N C 0.112 175.596 175.510 -0.043 0.000 1.066 243 N CA 0.548 53.578 53.050 -0.034 0.000 0.895 243 N CB 0.046 38.524 38.487 -0.015 0.000 0.988 243 N HN 0.741 nan 8.380 nan 0.000 0.457 244 Q N 0.285 120.054 119.800 -0.050 0.000 2.293 244 Q HA 0.434 4.774 4.340 -0.000 0.000 0.251 244 Q C -0.526 175.432 176.000 -0.071 0.000 0.930 244 Q CA -0.369 55.402 55.803 -0.054 0.000 0.893 244 Q CB 1.767 30.474 28.738 -0.051 0.000 1.215 244 Q HN 0.299 nan 8.270 nan 0.000 0.425 245 L N -0.379 120.805 121.223 -0.064 0.000 2.388 245 L HA 0.756 5.096 4.340 -0.000 0.000 0.264 245 L C -1.185 175.645 176.870 -0.065 0.000 0.998 245 L CA -1.001 53.796 54.840 -0.071 0.000 0.817 245 L CB 1.393 43.413 42.059 -0.064 0.000 1.338 245 L HN 0.452 nan 8.230 nan 0.000 0.414 254 R N 3.697 124.137 120.500 -0.100 0.000 2.474 254 R HA 0.823 5.163 4.340 -0.000 0.000 0.295 254 R C 0.207 176.423 176.300 -0.140 0.000 0.980 254 R CA -0.335 55.693 56.100 -0.121 0.000 0.934 254 R CB 2.177 32.385 30.300 -0.153 0.000 1.101 254 R HN 1.302 nan 8.270 nan 0.000 0.469 255 G N 0.184 108.901 108.800 -0.137 0.000 2.782 255 G HA2 0.524 4.484 3.960 -0.000 0.000 0.280 255 G HA3 0.524 4.484 3.960 -0.000 0.000 0.280 255 G C -0.954 173.843 174.900 -0.171 0.000 1.526 255 G CA -0.506 44.511 45.100 -0.137 0.000 1.083 255 G HN 0.633 nan 8.290 nan 0.000 0.552 256 R N 3.208 123.561 120.500 -0.244 0.000 2.422 256 R HA 0.716 5.056 4.340 -0.000 0.000 0.307 256 R C -1.318 174.608 176.300 -0.623 0.000 1.004 256 R CA -0.717 55.144 56.100 -0.398 0.000 0.882 256 R CB 1.317 31.361 30.300 -0.426 0.000 1.164 256 R HN 0.583 nan 8.270 nan 0.000 0.489 257 L N 4.196 125.117 121.223 -0.503 0.000 2.262 257 L HA 0.629 4.969 4.340 -0.000 0.000 0.288 257 L C -1.330 175.304 176.870 -0.393 0.000 1.035 257 L CA -0.691 53.907 54.840 -0.404 0.000 0.820 257 L CB 0.906 42.840 42.059 -0.208 0.000 1.204 257 L HN 0.710 nan 8.230 nan 0.000 0.424 258 Y N 4.922 124.928 120.300 -0.490 0.000 2.429 258 Y HA 0.393 4.943 4.550 -0.000 0.000 0.342 258 Y C -1.554 173.782 175.900 -0.939 0.000 1.004 258 Y CA -3.285 54.224 58.100 -0.986 0.000 1.075 258 Y CB 0.823 38.299 38.460 -1.640 0.000 1.214 258 Y HN 0.438 nan 8.280 nan 0.000 0.455 259 P HA -0.062 nan 4.420 nan 0.000 0.299 259 P C -0.248 177.063 177.300 0.018 0.000 1.515 259 P CA 0.923 63.885 63.100 -0.230 0.000 0.770 259 P CB -0.735 30.930 31.700 -0.059 0.000 1.614 260 W N -2.512 118.845 121.300 0.095 0.000 2.350 260 W HA 0.505 5.165 4.660 -0.000 0.000 0.175 260 W C -0.006 176.555 176.519 0.070 0.000 0.875 260 W CA 0.328 57.715 57.345 0.069 0.000 1.094 260 W CB -0.066 29.430 29.460 0.059 0.000 0.715 260 W HN 0.090 nan 8.180 nan 0.000 0.706 261 G N 0.608 109.379 108.800 -0.049 0.000 2.601 261 G HA2 0.451 4.410 3.960 -0.000 0.000 0.291 261 G HA3 0.451 4.410 3.960 -0.000 0.000 0.291 261 G C -2.132 172.680 174.900 -0.146 0.000 1.456 261 G CA -0.419 44.697 45.100 0.026 0.000 0.804 261 G HN 0.426 nan 8.290 nan 0.000 0.499 262 V N 1.466 121.326 119.914 -0.089 0.000 2.313 262 V HA 0.567 4.687 4.120 -0.000 0.000 0.278 262 V C -0.125 175.899 176.094 -0.117 0.000 1.017 262 V CA -0.548 61.661 62.300 -0.152 0.000 0.823 262 V CB 0.822 32.594 31.823 -0.085 0.000 1.010 262 V HN 0.659 nan 8.190 nan 0.000 0.443 263 V N 6.548 126.310 119.914 -0.253 0.000 2.572 263 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 263 V C 0.403 176.453 176.094 -0.073 0.000 1.039 263 V CA -0.019 62.167 62.300 -0.189 0.000 1.055 263 V CB 1.237 32.914 31.823 -0.242 0.000 0.969 263 V HN 0.950 nan 8.190 nan 0.000 0.482 264 E N 4.262 124.532 120.200 0.118 0.000 2.235 264 E HA 0.427 4.777 4.350 -0.000 0.000 0.252 264 E C -0.905 175.748 176.600 0.089 0.000 0.886 264 E CA -0.519 55.955 56.400 0.124 0.000 0.767 264 E CB 1.881 31.687 29.700 0.177 0.000 1.205 264 E HN 0.513 nan 8.360 nan 0.000 0.421 265 V N 3.644 123.518 119.914 -0.066 0.000 3.237 265 V HA -0.051 4.069 4.120 -0.000 0.000 0.305 265 V C 0.318 176.332 176.094 -0.133 0.000 1.096 265 V CA 0.355 62.557 62.300 -0.164 0.000 1.130 265 V CB 0.553 32.112 31.823 -0.440 0.000 1.048 265 V HN 0.961 nan 8.190 nan 0.000 0.484 266 E N 0.988 121.137 120.200 -0.085 0.000 2.252 266 E HA -0.265 4.085 4.350 -0.000 0.000 0.218 266 E C 0.526 177.142 176.600 0.027 0.000 1.253 266 E CA 0.820 57.253 56.400 0.055 0.000 0.705 266 E CB -1.512 28.194 29.700 0.010 0.000 1.172 266 E HN 0.733 nan 8.360 nan 0.000 0.369 267 N N -0.234 118.494 118.700 0.046 0.000 2.663 267 N HA 0.086 4.826 4.740 -0.000 0.000 0.250 267 N C -1.711 173.815 175.510 0.028 0.000 1.043 267 N CA 0.211 53.255 53.050 -0.011 0.000 0.929 267 N CB 0.086 38.510 38.487 -0.104 0.000 1.665 267 N HN 0.022 nan 8.380 nan 0.000 0.484 271 N N 0.818 119.644 118.700 0.209 0.000 2.262 271 N HA 0.218 4.957 4.740 -0.000 0.000 0.295 271 N C -0.984 174.624 175.510 0.163 0.000 1.161 271 N CA -0.396 52.742 53.050 0.147 0.000 0.767 271 N CB 1.817 40.378 38.487 0.123 0.000 1.499 271 N HN 0.271 nan 8.380 nan 0.000 0.476 272 D N 0.467 120.958 120.400 0.153 0.000 2.519 272 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 272 D C 0.881 177.238 176.300 0.095 0.000 1.192 272 D CA -0.094 53.992 54.000 0.143 0.000 0.835 272 D CB -0.524 40.382 40.800 0.177 0.000 0.975 272 D HN 0.436 nan 8.370 nan 0.000 0.490 273 F N -0.051 119.885 119.950 -0.024 0.000 2.234 273 F HA 0.052 4.579 4.527 -0.000 0.000 0.296 273 F C 1.602 177.326 175.800 -0.127 0.000 1.089 273 F CA 0.823 58.781 58.000 -0.070 0.000 1.343 273 F CB 0.163 39.139 39.000 -0.040 0.000 1.040 273 F HN -0.034 nan 8.300 nan 0.000 0.498 274 L N 0.702 121.953 121.223 0.046 0.000 2.156 274 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 274 L C 2.886 179.620 176.870 -0.227 0.000 1.095 274 L CA 1.456 56.258 54.840 -0.064 0.000 0.770 274 L CB -0.972 41.114 42.059 0.045 0.000 0.914 274 L HN 0.214 nan 8.230 nan 0.000 0.439 275 K N 0.410 120.675 120.400 -0.225 0.000 2.025 275 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 275 K C 1.919 178.068 176.600 -0.752 0.000 1.049 275 K CA 1.549 57.654 56.287 -0.304 0.000 0.933 275 K CB -1.092 31.386 32.500 -0.037 0.000 0.714 275 K HN 0.305 nan 8.250 nan 0.000 0.438 276 L N 0.197 120.781 121.223 -1.065 0.000 1.994 276 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 276 L C 2.918 179.367 176.870 -0.702 0.000 1.071 276 L CA 2.033 56.152 54.840 -1.202 0.000 0.745 276 L CB -0.148 41.367 42.059 -0.907 0.000 0.892 276 L HN 0.513 nan 8.230 nan 0.000 0.431 277 R N -0.062 120.018 120.500 -0.701 0.000 2.081 277 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 277 R C 1.074 177.142 176.300 -0.387 0.000 1.131 277 R CA 1.541 57.277 56.100 -0.608 0.000 0.960 277 R CB -0.761 29.051 30.300 -0.814 0.000 0.856 277 R HN 0.579 nan 8.270 nan 0.000 0.436 281 I N 0.209 120.698 120.570 -0.135 0.000 2.406 281 I HA -0.068 4.102 4.170 -0.000 0.000 0.249 281 I C 2.309 178.366 176.117 -0.099 0.000 1.122 281 I CA 1.925 63.144 61.300 -0.136 0.000 1.431 281 I CB -1.383 36.550 38.000 -0.112 0.000 1.087 281 I HN 0.426 nan 8.210 nan 0.000 0.424 282 T N 0.165 114.709 114.554 -0.017 0.000 2.942 282 T HA -0.030 4.319 4.350 -0.000 0.000 0.265 282 T C 1.014 175.851 174.700 0.229 0.000 1.062 282 T CA 0.795 62.955 62.100 0.101 0.000 1.139 282 T CB -0.092 68.873 68.868 0.161 0.000 0.883 282 T HN 0.338 nan 8.240 nan 0.000 0.468 286 D N 0.879 121.391 120.400 0.187 0.000 2.310 286 D HA 0.014 4.654 4.640 -0.000 0.000 0.212 286 D C 1.358 177.743 176.300 0.143 0.000 0.965 286 D CA 0.845 54.975 54.000 0.217 0.000 0.879 286 D CB 0.215 41.171 40.800 0.259 0.000 0.921 286 D HN 0.353 nan 8.370 nan 0.000 0.510 287 L N 0.238 121.503 121.223 0.070 0.000 2.012 287 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 287 L C 2.315 179.144 176.870 -0.069 0.000 1.073 287 L CA 1.461 56.187 54.840 -0.191 0.000 0.748 287 L CB -0.205 41.762 42.059 -0.154 0.000 0.891 287 L HN 0.099 nan 8.230 nan 0.000 0.431 288 Q N -1.072 118.732 119.800 0.007 0.000 2.083 288 Q HA -0.181 4.158 4.340 -0.000 0.000 0.198 288 Q C 2.165 178.199 176.000 0.057 0.000 0.969 288 Q CA 0.877 56.694 55.803 0.024 0.000 0.838 288 Q CB -0.040 28.715 28.738 0.028 0.000 0.900 288 Q HN 0.365 nan 8.270 nan 0.000 0.436 289 E N 0.423 120.688 120.200 0.108 0.000 2.058 289 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 289 E C 2.129 178.804 176.600 0.126 0.000 0.997 289 E CA 0.941 57.425 56.400 0.140 0.000 0.801 289 E CB -0.182 29.679 29.700 0.268 0.000 0.746 289 E HN 0.133 nan 8.360 nan 0.000 0.450 290 V N 0.581 120.583 119.914 0.146 0.000 2.358 290 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 290 V C 2.460 178.623 176.094 0.116 0.000 1.047 290 V CA 2.016 64.415 62.300 0.165 0.000 1.035 290 V CB -0.437 31.526 31.823 0.234 0.000 0.658 290 V HN 0.309 nan 8.190 nan 0.000 0.452 291 T N -0.624 113.971 114.554 0.068 0.000 2.643 291 T HA -0.245 4.105 4.350 -0.000 0.000 0.264 291 T C 1.878 176.604 174.700 0.044 0.000 1.045 291 T CA 2.136 64.245 62.100 0.015 0.000 1.155 291 T CB -0.099 68.748 68.868 -0.035 0.000 0.863 291 T HN 0.589 nan 8.240 nan 0.000 0.420 292 Q N 0.166 119.986 119.800 0.033 0.000 2.062 292 Q HA -0.019 4.321 4.340 -0.000 0.000 0.196 292 Q C 2.240 178.243 176.000 0.005 0.000 0.967 292 Q CA 1.128 56.945 55.803 0.023 0.000 0.832 292 Q CB -0.043 28.706 28.738 0.018 0.000 0.899 292 Q HN 0.431 nan 8.270 nan 0.000 0.442 293 D N 0.148 120.552 120.400 0.007 0.000 2.149 293 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 293 D C 1.771 178.036 176.300 -0.059 0.000 0.967 293 D CA 0.861 54.854 54.000 -0.012 0.000 0.848 293 D CB 0.362 41.171 40.800 0.015 0.000 0.998 293 D HN 0.160 nan 8.370 nan 0.000 0.474 294 L N -0.616 120.561 121.223 -0.075 0.000 2.286 294 L HA 0.018 4.358 4.340 -0.000 0.000 0.203 294 L C 2.508 179.068 176.870 -0.517 0.000 1.068 294 L CA 0.390 55.112 54.840 -0.197 0.000 0.811 294 L CB -0.382 41.647 42.059 -0.049 0.000 0.989 294 L HN 0.075 nan 8.230 nan 0.000 0.467 295 H N -1.092 117.641 119.070 -0.562 0.000 2.395 295 H HA -0.205 4.350 4.556 -0.000 0.000 0.299 295 H C 2.257 177.434 175.328 -0.253 0.000 1.070 295 H CA 2.058 57.724 56.048 -0.637 0.000 1.356 295 H CB -0.162 29.442 29.762 -0.263 0.000 1.401 295 H HN 0.346 nan 8.280 nan 0.000 0.524 296 Y N 0.924 121.049 120.300 -0.292 0.000 2.181 296 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 296 Y C 2.333 178.154 175.900 -0.131 0.000 1.146 296 Y CA 1.638 59.623 58.100 -0.190 0.000 1.164 296 Y CB -0.900 37.528 38.460 -0.054 0.000 0.982 296 Y HN 0.496 nan 8.280 nan 0.000 0.515 297 E N -0.363 119.735 120.200 -0.171 0.000 2.110 297 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 297 E C 2.027 178.530 176.600 -0.161 0.000 0.988 297 E CA 0.975 57.288 56.400 -0.144 0.000 0.804 297 E CB -0.391 29.234 29.700 -0.125 0.000 0.745 297 E HN 0.792 nan 8.360 nan 0.000 0.458 298 N N 0.321 118.868 118.700 -0.255 0.000 2.166 298 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 298 N C 1.812 177.254 175.510 -0.114 0.000 1.019 298 N CA 0.735 53.682 53.050 -0.171 0.000 0.856 298 N CB -0.051 38.341 38.487 -0.158 0.000 0.993 298 N HN 0.072 nan 8.380 nan 0.000 0.426 299 F N 2.169 121.912 119.950 -0.345 0.000 2.084 299 F HA -0.022 4.504 4.527 -0.000 0.000 0.296 299 F C 2.537 178.254 175.800 -0.139 0.000 1.111 299 F CA 1.246 59.094 58.000 -0.253 0.000 1.224 299 F CB -0.325 38.461 39.000 -0.356 0.000 0.991 299 F HN -0.102 nan 8.300 nan 0.000 0.471 300 R N -0.459 119.998 120.500 -0.071 0.000 2.103 300 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 300 R C 2.590 178.786 176.300 -0.174 0.000 1.142 300 R CA 1.599 57.619 56.100 -0.134 0.000 0.960 300 R CB -0.931 29.349 30.300 -0.032 0.000 0.858 300 R HN 0.302 nan 8.270 nan 0.000 0.439 301 S N 0.311 115.931 115.700 -0.133 0.000 2.355 301 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 301 S C 1.907 176.443 174.600 -0.107 0.000 1.031 301 S CA 1.226 59.362 58.200 -0.106 0.000 0.993 301 S CB 0.012 63.165 63.200 -0.078 0.000 0.859 301 S HN 0.370 nan 8.310 nan 0.000 0.453 302 E N 0.370 120.502 120.200 -0.113 0.000 2.112 302 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 302 E C 2.167 178.682 176.600 -0.140 0.000 0.979 302 E CA 0.861 57.206 56.400 -0.093 0.000 0.814 302 E CB -0.202 29.469 29.700 -0.047 0.000 0.762 302 E HN 0.454 nan 8.360 nan 0.000 0.460 303 R N 0.679 121.025 120.500 -0.258 0.000 2.369 303 R HA 0.118 4.458 4.340 -0.000 0.000 0.200 303 R C 0.881 177.054 176.300 -0.212 0.000 1.046 303 R CA 0.806 56.724 56.100 -0.304 0.000 1.057 303 R CB -1.086 28.843 30.300 -0.618 0.000 0.888 303 R HN 0.096 nan 8.270 nan 0.000 0.474 304 L N 0.000 121.129 121.223 -0.157 0.000 2.949 304 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 304 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 304 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502