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 2x7x_1_A DATA FIRST_RESID 32 DATA SEQUENCE HFRIGVAQCS DDSWRHKMND EILREAMFYN GVSVEIRSAG DDNSKQAEDV DATA SEQUENCE HYFMDEGVDL LIISANEAAP MTPIVEEAYQ KGIPVILVDR KILSDKYTAY DATA SEQUENCE IGADNYEIGR SVGNYIASSL KGKGNIVELT GLSGSTPAME RHQGFMAAIS DATA SEQUENCE KFPDIKLIDK ADAAWERGPA EIEMDSMLRR HPKIDAVYAH NDRIAPGAYQ DATA SEQUENCE AAKMAGREKE MIFVGIDALP GKGNGLELVL DSVLDATFIY PTNGDKVLQL DATA SEQUENCE AMDILEKKPY PKETVMNTAV VDRTNAHVMQ LQTTHISELD KKIETLNGRI DATA SEQUENCE G 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 32 H HA 0.000 nan 4.556 nan 0.000 0.296 32 H C 0.000 175.077 175.328 -0.418 0.000 0.993 32 H CA 0.000 55.909 56.048 -0.232 0.000 1.023 32 H CB 0.000 29.665 29.762 -0.161 0.000 1.292 33 F N 1.335 121.296 119.950 0.018 0.000 2.573 33 F HA 0.637 5.164 4.527 -0.000 0.000 0.316 33 F C 0.449 176.243 175.800 -0.011 0.000 1.148 33 F CA -0.137 57.834 58.000 -0.048 0.000 0.940 33 F CB 1.490 40.456 39.000 -0.057 0.000 1.214 33 F HN 0.254 nan 8.300 nan 0.000 0.448 34 R N 3.358 123.983 120.500 0.210 0.000 2.494 34 R HA 0.913 5.253 4.340 -0.000 0.000 0.305 34 R C -1.381 174.949 176.300 0.050 0.000 0.959 34 R CA -0.514 55.655 56.100 0.115 0.000 0.864 34 R CB 1.172 31.535 30.300 0.103 0.000 1.159 34 R HN 0.736 nan 8.270 nan 0.000 0.446 35 I N 1.455 122.020 120.570 -0.008 0.000 2.509 35 I HA 0.640 4.810 4.170 -0.000 0.000 0.293 35 I C 0.688 176.671 176.117 -0.224 0.000 1.020 35 I CA -1.271 59.961 61.300 -0.114 0.000 1.088 35 I CB 2.834 40.757 38.000 -0.129 0.000 1.267 35 I HN 0.776 nan 8.210 nan 0.000 0.430 36 G N 4.903 113.418 108.800 -0.475 0.000 2.416 36 G HA2 0.592 4.552 3.960 -0.000 0.000 0.324 36 G HA3 0.592 4.552 3.960 -0.000 0.000 0.324 36 G C -1.091 173.256 174.900 -0.922 0.000 1.194 36 G CA -0.330 44.029 45.100 -1.235 0.000 0.922 36 G HN 0.320 nan 8.290 nan 0.000 0.467 37 V N 1.981 121.501 119.914 -0.657 0.000 2.313 37 V HA 0.596 4.716 4.120 -0.000 0.000 0.278 37 V C 0.455 176.549 176.094 -0.000 0.000 1.017 37 V CA -0.851 61.307 62.300 -0.237 0.000 0.823 37 V CB 1.129 32.888 31.823 -0.106 0.000 1.010 37 V HN 1.001 nan 8.190 nan 0.000 0.443 38 A N 4.534 127.383 122.820 0.047 0.000 2.260 38 A HA 0.718 5.038 4.320 -0.000 0.000 0.312 38 A C -0.283 177.357 177.584 0.093 0.000 1.321 38 A CA -0.371 51.776 52.037 0.183 0.000 0.928 38 A CB 0.736 19.858 19.000 0.204 0.000 1.158 38 A HN 0.738 nan 8.150 nan 0.000 0.542 39 Q N 1.656 121.510 119.800 0.091 0.000 2.316 39 Q HA 0.396 4.736 4.340 -0.000 0.000 0.264 39 Q C 0.750 176.785 176.000 0.058 0.000 0.987 39 Q CA -0.311 55.534 55.803 0.069 0.000 0.852 39 Q CB 1.151 29.930 28.738 0.068 0.000 1.287 39 Q HN 0.870 nan 8.270 nan 0.000 0.448 40 C N 0.921 120.249 119.300 0.047 0.000 2.432 40 C HA 0.264 4.724 4.460 -0.000 0.000 0.282 40 C C 0.769 175.778 174.990 0.031 0.000 1.388 40 C CA 0.355 59.393 59.018 0.033 0.000 1.777 40 C CB -1.169 26.580 27.740 0.015 0.000 1.882 40 C HN 0.726 nan 8.230 nan 0.000 0.520 41 S N -0.805 114.917 115.700 0.036 0.000 2.727 41 S HA 0.559 5.029 4.470 -0.000 0.000 0.278 41 S C -2.094 172.543 174.600 0.063 0.000 1.186 41 S CA -0.385 57.839 58.200 0.040 0.000 0.836 41 S CB 1.503 64.716 63.200 0.021 0.000 1.186 41 S HN 0.402 nan 8.310 nan 0.000 0.499 42 D N 0.053 120.493 120.400 0.066 0.000 2.788 42 D HA 0.665 5.305 4.640 -0.000 0.000 0.247 42 D C -1.613 174.739 176.300 0.087 0.000 1.236 42 D CA -0.012 54.038 54.000 0.084 0.000 0.898 42 D CB 1.228 42.070 40.800 0.070 0.000 1.401 42 D HN 0.787 nan 8.370 nan 0.000 0.549 43 D N -0.050 120.421 120.400 0.119 0.000 2.792 43 D HA 0.150 4.790 4.640 -0.000 0.000 0.335 43 D C 0.491 176.881 176.300 0.150 0.000 1.353 43 D CA -0.382 53.685 54.000 0.112 0.000 0.839 43 D CB -0.019 40.850 40.800 0.115 0.000 1.396 43 D HN 0.097 nan 8.370 nan 0.000 0.479 44 S N -1.413 114.364 115.700 0.129 0.000 2.447 44 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 44 S C 1.466 176.177 174.600 0.185 0.000 1.006 44 S CA 0.650 58.927 58.200 0.127 0.000 0.957 44 S CB -0.692 62.553 63.200 0.076 0.000 0.773 44 S HN 0.582 nan 8.310 nan 0.000 0.507 45 W N 2.866 124.193 121.300 0.044 0.000 2.408 45 W HA 0.079 4.739 4.660 0.000 0.000 0.311 45 W C 2.514 179.047 176.519 0.023 0.000 1.190 45 W CA 1.042 58.406 57.345 0.032 0.000 1.321 45 W CB -0.019 29.453 29.460 0.021 0.000 1.143 45 W HN 0.065 nan 8.180 nan 0.000 0.501 46 R N -0.397 120.323 120.500 0.366 0.000 2.083 46 R HA -0.246 4.094 4.340 -0.000 0.000 0.237 46 R C 1.913 178.220 176.300 0.013 0.000 1.137 46 R CA 2.185 58.384 56.100 0.166 0.000 0.951 46 R CB -1.780 28.644 30.300 0.206 0.000 0.851 46 R HN 0.410 nan 8.270 nan 0.000 0.434 47 H N 1.168 120.231 119.070 -0.011 0.000 2.321 47 H HA -0.122 4.434 4.556 -0.000 0.000 0.295 47 H C 2.195 177.465 175.328 -0.097 0.000 1.102 47 H CA 2.445 58.471 56.048 -0.038 0.000 1.266 47 H CB 0.038 29.794 29.762 -0.011 0.000 1.363 47 H HN 0.100 nan 8.280 nan 0.000 0.492 48 K N -0.277 120.082 120.400 -0.068 0.000 2.057 48 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 48 K C 2.373 178.798 176.600 -0.292 0.000 1.049 48 K CA 1.659 57.837 56.287 -0.183 0.000 0.931 48 K CB -0.178 32.194 32.500 -0.214 0.000 0.714 48 K HN 0.388 nan 8.250 nan 0.000 0.440 49 M N 0.813 120.174 119.600 -0.398 0.000 2.099 49 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 49 M C 1.413 177.565 176.300 -0.247 0.000 1.067 49 M CA 1.649 56.715 55.300 -0.390 0.000 1.124 49 M CB -0.252 32.039 32.600 -0.514 0.000 1.353 49 M HN 0.110 nan 8.290 nan 0.000 0.410 50 N N 1.518 120.091 118.700 -0.212 0.000 2.011 50 N HA -0.218 4.522 4.740 -0.000 0.000 0.199 50 N C 1.224 176.627 175.510 -0.179 0.000 1.047 50 N CA 2.140 55.087 53.050 -0.173 0.000 0.863 50 N CB -1.130 37.256 38.487 -0.169 0.000 1.056 50 N HN 0.408 nan 8.380 nan 0.000 0.427 51 D N 0.792 121.047 120.400 -0.243 0.000 2.190 51 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 51 D C 1.678 177.902 176.300 -0.126 0.000 0.992 51 D CA 0.897 54.780 54.000 -0.194 0.000 0.854 51 D CB -0.273 40.392 40.800 -0.225 0.000 0.936 51 D HN 0.503 nan 8.370 nan 0.000 0.462 52 E N -0.435 119.680 120.200 -0.143 0.000 2.152 52 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 52 E C 2.167 178.718 176.600 -0.082 0.000 0.983 52 E CA 0.255 56.586 56.400 -0.115 0.000 0.818 52 E CB 0.131 29.738 29.700 -0.155 0.000 0.758 52 E HN 0.310 nan 8.360 nan 0.000 0.467 53 I N 0.548 121.064 120.570 -0.091 0.000 2.206 53 I HA -0.254 3.916 4.170 -0.000 0.000 0.239 53 I C 2.164 178.271 176.117 -0.018 0.000 1.078 53 I CA 0.806 62.068 61.300 -0.062 0.000 1.367 53 I CB -0.180 37.770 38.000 -0.083 0.000 1.078 53 I HN 0.079 nan 8.210 nan 0.000 0.413 54 L N 0.385 121.590 121.223 -0.029 0.000 2.051 54 L HA -0.285 4.055 4.340 -0.000 0.000 0.214 54 L C 2.752 179.643 176.870 0.035 0.000 1.076 54 L CA 1.552 56.391 54.840 -0.002 0.000 0.758 54 L CB -0.747 41.296 42.059 -0.027 0.000 0.890 54 L HN 0.263 nan 8.230 nan 0.000 0.433 55 R N 0.256 120.774 120.500 0.030 0.000 2.096 55 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 55 R C 2.175 178.601 176.300 0.210 0.000 1.127 55 R CA 1.646 57.799 56.100 0.087 0.000 0.968 55 R CB 0.000 30.333 30.300 0.054 0.000 0.861 55 R HN 0.231 nan 8.270 nan 0.000 0.440 56 E N 0.051 120.345 120.200 0.158 0.000 2.285 56 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 56 E C 1.547 178.352 176.600 0.341 0.000 0.997 56 E CA 1.005 57.542 56.400 0.228 0.000 0.845 56 E CB 0.048 29.806 29.700 0.095 0.000 0.782 56 E HN 0.430 nan 8.360 nan 0.000 0.491 57 A N 0.396 123.351 122.820 0.225 0.000 1.908 57 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 57 A C 2.069 179.789 177.584 0.227 0.000 1.181 57 A CA 1.651 53.820 52.037 0.220 0.000 0.627 57 A CB -0.508 18.557 19.000 0.108 0.000 0.818 57 A HN 0.334 nan 8.150 nan 0.000 0.445 58 M N -1.414 118.262 119.600 0.127 0.000 2.700 58 M HA 0.039 4.519 4.480 -0.000 0.000 0.249 58 M C 0.398 176.575 176.300 -0.205 0.000 1.082 58 M CA 0.681 55.958 55.300 -0.038 0.000 1.077 58 M CB -0.219 32.308 32.600 -0.123 0.000 1.477 58 M HN 0.435 nan 8.290 nan 0.000 0.529 59 F N -1.506 118.428 119.950 -0.026 0.000 2.727 59 F HA 0.177 4.704 4.527 0.000 0.000 0.302 59 F C -0.262 175.328 175.800 -0.351 0.000 1.097 59 F CA -0.142 57.745 58.000 -0.188 0.000 1.330 59 F CB 0.321 39.161 39.000 -0.267 0.000 1.084 59 F HN -0.067 nan 8.300 nan 0.000 0.578 60 Y N -0.121 120.257 120.300 0.130 0.000 2.391 60 Y HA 0.409 4.959 4.550 -0.000 0.000 0.341 60 Y C 0.427 176.366 175.900 0.065 0.000 0.965 60 Y CA -1.272 56.891 58.100 0.104 0.000 1.067 60 Y CB 0.512 39.043 38.460 0.119 0.000 1.199 60 Y HN -0.089 nan 8.280 nan 0.000 0.450 61 N N 0.966 119.776 118.700 0.183 0.000 2.452 61 N HA 0.429 5.169 4.740 -0.000 0.000 0.266 61 N C 1.086 176.657 175.510 0.101 0.000 1.175 61 N CA 0.542 53.638 53.050 0.076 0.000 0.945 61 N CB 0.324 38.806 38.487 -0.008 0.000 1.063 61 N HN 1.203 nan 8.380 nan 0.000 0.472 62 G N -0.217 108.634 108.800 0.086 0.000 2.399 62 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 62 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 62 G C 0.661 175.663 174.900 0.169 0.000 1.096 62 G CA 0.352 45.524 45.100 0.119 0.000 0.650 62 G HN 1.872 nan 8.290 nan 0.000 0.512 63 V N 2.673 122.717 119.914 0.218 0.000 2.539 63 V HA 0.477 4.597 4.120 -0.000 0.000 0.300 63 V C 0.721 176.890 176.094 0.125 0.000 1.019 63 V CA 1.299 63.717 62.300 0.197 0.000 1.160 63 V CB 1.181 33.106 31.823 0.169 0.000 0.901 63 V HN 1.284 nan 8.190 nan 0.000 0.481 64 S N 6.030 121.797 115.700 0.112 0.000 2.437 64 S HA 0.647 5.117 4.470 -0.000 0.000 0.305 64 S C -0.815 173.822 174.600 0.062 0.000 1.109 64 S CA -0.687 57.563 58.200 0.082 0.000 1.099 64 S CB 1.398 64.650 63.200 0.086 0.000 1.004 64 S HN 0.751 nan 8.310 nan 0.000 0.475 65 V N 5.275 125.216 119.914 0.045 0.000 2.417 65 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 65 V C 0.039 176.160 176.094 0.045 0.000 1.024 65 V CA -0.689 61.622 62.300 0.018 0.000 0.861 65 V CB 1.384 33.204 31.823 -0.006 0.000 0.985 65 V HN 0.932 nan 8.190 nan 0.000 0.436 66 E N 4.511 124.750 120.200 0.066 0.000 2.183 66 E HA 0.724 5.074 4.350 -0.000 0.000 0.271 66 E C -1.526 175.172 176.600 0.163 0.000 0.919 66 E CA -0.645 55.851 56.400 0.159 0.000 0.781 66 E CB 1.814 31.713 29.700 0.331 0.000 1.140 66 E HN 0.648 nan 8.360 nan 0.000 0.402 67 I N 3.714 124.384 120.570 0.167 0.000 2.569 67 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 67 I C -0.584 175.617 176.117 0.140 0.000 1.088 67 I CA -0.751 60.634 61.300 0.142 0.000 1.047 67 I CB 2.048 40.075 38.000 0.045 0.000 1.237 67 I HN 0.408 nan 8.210 nan 0.000 0.421 68 R N 3.063 123.665 120.500 0.170 0.000 2.686 68 R HA 0.579 4.919 4.340 -0.000 0.000 0.283 68 R C -0.906 175.429 176.300 0.058 0.000 0.978 68 R CA -0.724 55.410 56.100 0.058 0.000 0.897 68 R CB 2.472 32.741 30.300 -0.051 0.000 1.192 68 R HN 0.604 nan 8.270 nan 0.000 0.457 69 S N 0.610 116.325 115.700 0.025 0.000 2.525 69 S HA 0.478 4.948 4.470 -0.000 0.000 0.290 69 S C 0.554 175.163 174.600 0.016 0.000 1.152 69 S CA -0.385 57.835 58.200 0.033 0.000 1.072 69 S CB 1.642 64.865 63.200 0.037 0.000 1.027 69 S HN 0.738 nan 8.310 nan 0.000 0.500 70 A N 3.073 125.909 122.820 0.026 0.000 2.275 70 A HA 0.472 4.792 4.320 -0.000 0.000 0.212 70 A C 1.509 179.105 177.584 0.020 0.000 1.201 70 A CA 0.400 52.447 52.037 0.018 0.000 0.843 70 A CB -1.100 17.915 19.000 0.025 0.000 0.873 70 A HN 1.972 nan 8.150 nan 0.000 0.492 71 G N 0.723 109.539 108.800 0.026 0.000 2.395 71 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.300 71 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.300 71 G C 0.006 174.927 174.900 0.036 0.000 0.998 71 G CA 0.564 45.682 45.100 0.030 0.000 1.046 71 G HN 0.746 nan 8.290 nan 0.000 0.513 72 D N -1.588 118.838 120.400 0.043 0.000 3.041 72 D HA -0.176 4.463 4.640 -0.000 0.000 0.220 72 D C -0.010 176.319 176.300 0.049 0.000 1.157 72 D CA 1.933 55.968 54.000 0.058 0.000 0.876 72 D CB -1.108 39.738 40.800 0.077 0.000 1.107 72 D HN 0.834 nan 8.370 nan 0.000 0.422 73 D N -0.589 119.833 120.400 0.036 0.000 2.593 73 D HA 0.245 4.885 4.640 -0.000 0.000 0.251 73 D C 1.203 177.517 176.300 0.023 0.000 1.140 73 D CA -0.611 53.405 54.000 0.027 0.000 0.855 73 D CB 0.726 41.538 40.800 0.020 0.000 1.267 73 D HN -0.266 nan 8.370 nan 0.000 0.532 74 N N 1.475 120.189 118.700 0.023 0.000 2.166 74 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 74 N C 1.336 176.850 175.510 0.008 0.000 1.019 74 N CA 0.759 53.820 53.050 0.018 0.000 0.856 74 N CB 0.011 38.510 38.487 0.020 0.000 0.993 74 N HN 0.309 nan 8.380 nan 0.000 0.426 75 S N 0.938 116.644 115.700 0.011 0.000 2.348 75 S HA -0.063 4.407 4.470 -0.000 0.000 0.221 75 S C 1.845 176.446 174.600 0.001 0.000 1.033 75 S CA 0.867 59.074 58.200 0.010 0.000 1.010 75 S CB -0.036 63.175 63.200 0.019 0.000 0.891 75 S HN 0.243 nan 8.310 nan 0.000 0.442 76 K N 1.311 121.712 120.400 0.002 0.000 2.063 76 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 76 K C 2.320 178.911 176.600 -0.016 0.000 1.048 76 K CA 1.352 57.635 56.287 -0.007 0.000 0.928 76 K CB -0.464 32.034 32.500 -0.004 0.000 0.713 76 K HN 0.430 nan 8.250 nan 0.000 0.442 77 Q N -0.379 119.416 119.800 -0.007 0.000 2.124 77 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 77 Q C 1.868 177.844 176.000 -0.041 0.000 0.977 77 Q CA 1.461 57.261 55.803 -0.004 0.000 0.850 77 Q CB -0.053 28.694 28.738 0.014 0.000 0.901 77 Q HN 0.338 nan 8.270 nan 0.000 0.429 78 A N 1.096 123.867 122.820 -0.081 0.000 1.865 78 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 78 A C 1.786 179.209 177.584 -0.268 0.000 1.191 78 A CA 1.785 53.685 52.037 -0.229 0.000 0.623 78 A CB -0.698 18.189 19.000 -0.188 0.000 0.826 78 A HN 0.517 nan 8.150 nan 0.000 0.444 79 E N -0.079 120.072 120.200 -0.081 0.000 2.086 79 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 79 E C 1.558 178.160 176.600 0.003 0.000 1.012 79 E CA 1.415 57.825 56.400 0.016 0.000 0.812 79 E CB -0.349 29.366 29.700 0.025 0.000 0.743 79 E HN 0.596 nan 8.360 nan 0.000 0.453 80 D N 0.296 120.664 120.400 -0.053 0.000 2.117 80 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 80 D C 2.170 178.486 176.300 0.027 0.000 0.982 80 D CA 0.828 54.761 54.000 -0.113 0.000 0.828 80 D CB -0.169 40.594 40.800 -0.061 0.000 0.967 80 D HN 0.059 nan 8.370 nan 0.000 0.464 81 V N 0.971 120.935 119.914 0.083 0.000 2.307 81 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 81 V C 2.105 178.320 176.094 0.201 0.000 1.045 81 V CA 1.617 64.021 62.300 0.174 0.000 1.024 81 V CB -0.786 31.070 31.823 0.055 0.000 0.651 81 V HN 0.288 nan 8.190 nan 0.000 0.449 82 H N -1.720 117.428 119.070 0.129 0.000 2.352 82 H HA -0.256 4.300 4.556 -0.000 0.000 0.299 82 H C 2.206 177.589 175.328 0.093 0.000 1.097 82 H CA 2.167 58.273 56.048 0.097 0.000 1.311 82 H CB -0.204 29.598 29.762 0.067 0.000 1.377 82 H HN 0.532 nan 8.280 nan 0.000 0.504 83 Y N 0.616 120.943 120.300 0.045 0.000 2.128 83 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 83 Y C 1.751 177.610 175.900 -0.067 0.000 1.154 83 Y CA 1.443 59.485 58.100 -0.096 0.000 1.149 83 Y CB -0.349 37.936 38.460 -0.293 0.000 0.976 83 Y HN 0.039 nan 8.280 nan 0.000 0.505 84 F N -0.433 119.721 119.950 0.340 0.000 2.293 84 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 84 F C 2.299 178.154 175.800 0.093 0.000 1.086 84 F CA 1.269 59.399 58.000 0.217 0.000 1.375 84 F CB -0.663 38.448 39.000 0.186 0.000 1.045 84 F HN 0.146 nan 8.300 nan 0.000 0.516 85 M N -0.544 119.213 119.600 0.262 0.000 2.156 85 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 85 M C 1.747 178.090 176.300 0.073 0.000 1.067 85 M CA 1.320 56.717 55.300 0.161 0.000 1.131 85 M CB -0.333 32.373 32.600 0.175 0.000 1.368 85 M HN -0.083 nan 8.290 nan 0.000 0.416 86 D N 0.530 120.941 120.400 0.018 0.000 2.084 86 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 86 D C 1.576 177.827 176.300 -0.081 0.000 0.990 86 D CA 1.272 55.236 54.000 -0.060 0.000 0.826 86 D CB -0.379 40.342 40.800 -0.131 0.000 0.971 86 D HN 0.403 nan 8.370 nan 0.000 0.453 87 E N 0.092 120.218 120.200 -0.123 0.000 2.515 87 E HA 0.037 4.387 4.350 -0.000 0.000 0.201 87 E C 0.710 177.321 176.600 0.018 0.000 1.071 87 E CA 0.328 56.682 56.400 -0.077 0.000 0.880 87 E CB -0.143 29.511 29.700 -0.075 0.000 0.828 87 E HN 0.285 nan 8.360 nan 0.000 0.540 88 G N 2.137 110.960 108.800 0.039 0.000 2.371 88 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.299 88 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.299 88 G C 0.507 175.448 174.900 0.070 0.000 1.014 88 G CA 0.408 45.538 45.100 0.050 0.000 1.097 88 G HN 0.266 nan 8.290 nan 0.000 0.512 89 V N -2.593 117.384 119.914 0.107 0.000 2.999 89 V HA 0.283 4.403 4.120 -0.000 0.000 0.307 89 V C 1.296 177.425 176.094 0.057 0.000 1.084 89 V CA 0.464 62.819 62.300 0.092 0.000 1.155 89 V CB 0.984 32.858 31.823 0.085 0.000 0.975 89 V HN 0.259 nan 8.190 nan 0.000 0.490 90 D N 1.404 121.840 120.400 0.060 0.000 2.269 90 D HA 0.159 4.799 4.640 -0.000 0.000 0.208 90 D C 0.236 176.525 176.300 -0.018 0.000 0.963 90 D CA 1.291 55.329 54.000 0.064 0.000 0.864 90 D CB 0.598 41.515 40.800 0.195 0.000 0.936 90 D HN 0.572 nan 8.370 nan 0.000 0.505 91 L N 0.031 121.220 121.223 -0.057 0.000 2.556 91 L HA 0.385 4.725 4.340 -0.000 0.000 0.257 91 L C -2.073 174.722 176.870 -0.125 0.000 0.955 91 L CA -0.714 54.066 54.840 -0.099 0.000 0.850 91 L CB 2.624 44.584 42.059 -0.166 0.000 1.398 91 L HN -0.220 nan 8.230 nan 0.000 0.412 92 L N 4.525 125.687 121.223 -0.102 0.000 2.349 92 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 92 L C -1.260 175.542 176.870 -0.113 0.000 0.996 92 L CA -0.242 54.519 54.840 -0.132 0.000 0.825 92 L CB 1.524 43.558 42.059 -0.042 0.000 1.243 92 L HN 0.533 nan 8.230 nan 0.000 0.412 93 I N 6.428 126.902 120.570 -0.160 0.000 2.330 93 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 93 I C -0.505 175.566 176.117 -0.076 0.000 1.001 93 I CA -0.219 61.015 61.300 -0.111 0.000 1.193 93 I CB 1.628 39.552 38.000 -0.127 0.000 1.345 93 I HN 0.528 nan 8.210 nan 0.000 0.461 94 I N 4.941 125.493 120.570 -0.030 0.000 2.647 94 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 94 I C -0.575 175.552 176.117 0.016 0.000 1.078 94 I CA -0.259 61.044 61.300 0.005 0.000 1.048 94 I CB 2.150 40.167 38.000 0.028 0.000 1.239 94 I HN 0.501 nan 8.210 nan 0.000 0.421 95 S N 6.515 122.235 115.700 0.033 0.000 2.532 95 S HA 0.644 5.114 4.470 -0.000 0.000 0.318 95 S C -0.151 174.470 174.600 0.036 0.000 1.083 95 S CA -0.525 57.700 58.200 0.043 0.000 1.131 95 S CB 0.751 63.988 63.200 0.062 0.000 0.973 95 S HN 0.738 nan 8.310 nan 0.000 0.468 96 A N 4.920 127.760 122.820 0.032 0.000 2.473 96 A HA 0.206 4.526 4.320 -0.000 0.000 0.282 96 A C 1.287 178.894 177.584 0.038 0.000 1.163 96 A CA -0.167 51.888 52.037 0.030 0.000 0.827 96 A CB -0.598 18.414 19.000 0.021 0.000 1.098 96 A HN 1.018 nan 8.150 nan 0.000 0.515 97 N N 2.527 121.251 118.700 0.041 0.000 2.037 97 N HA -0.177 4.563 4.740 -0.000 0.000 0.196 97 N C 0.385 175.943 175.510 0.080 0.000 1.034 97 N CA 2.263 55.347 53.050 0.056 0.000 0.861 97 N CB 0.089 38.607 38.487 0.051 0.000 1.039 97 N HN 0.814 nan 8.380 nan 0.000 0.427 98 E N -2.441 117.796 120.200 0.062 0.000 2.343 98 E HA 0.481 4.831 4.350 -0.000 0.000 0.270 98 E C 0.032 176.658 176.600 0.044 0.000 0.895 98 E CA -0.282 56.155 56.400 0.061 0.000 0.767 98 E CB 1.755 31.485 29.700 0.050 0.000 1.248 98 E HN 0.208 nan 8.360 nan 0.000 0.440 99 A N 1.723 124.567 122.820 0.040 0.000 1.855 99 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 99 A C 2.061 179.659 177.584 0.023 0.000 1.191 99 A CA 1.956 54.009 52.037 0.026 0.000 0.613 99 A CB -0.793 18.221 19.000 0.023 0.000 0.829 99 A HN 0.667 nan 8.150 nan 0.000 0.442 100 A N 0.239 123.073 122.820 0.024 0.000 1.845 100 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 100 A C 0.268 177.867 177.584 0.025 0.000 1.195 100 A CA 1.929 53.980 52.037 0.023 0.000 0.616 100 A CB -1.831 17.181 19.000 0.020 0.000 0.832 100 A HN 0.444 nan 8.150 nan 0.000 0.443 101 P HA -0.075 nan 4.420 nan 0.000 0.220 101 P C 1.352 178.667 177.300 0.026 0.000 1.148 101 P CA 1.079 64.194 63.100 0.025 0.000 0.803 101 P CB -0.043 31.672 31.700 0.024 0.000 0.782 102 M N -1.873 117.742 119.600 0.025 0.000 2.541 102 M HA 0.034 4.514 4.480 -0.000 0.000 0.252 102 M C 1.580 177.898 176.300 0.031 0.000 1.125 102 M CA 1.231 56.545 55.300 0.024 0.000 1.091 102 M CB -1.267 31.347 32.600 0.023 0.000 1.420 102 M HN -0.210 nan 8.290 nan 0.000 0.486 103 T N 1.570 116.144 114.554 0.032 0.000 2.622 103 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 103 T C -0.828 173.903 174.700 0.051 0.000 1.047 103 T CA 1.927 64.050 62.100 0.039 0.000 1.159 103 T CB -1.404 67.485 68.868 0.034 0.000 0.863 103 T HN 0.281 nan 8.240 nan 0.000 0.422 104 P HA -0.054 nan 4.420 nan 0.000 0.216 104 P C 1.438 178.786 177.300 0.080 0.000 1.153 104 P CA 1.089 64.228 63.100 0.065 0.000 0.858 104 P CB -0.221 31.516 31.700 0.061 0.000 0.789 105 I N -0.869 119.740 120.570 0.066 0.000 2.286 105 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 105 I C 2.551 178.716 176.117 0.080 0.000 1.115 105 I CA 1.255 62.592 61.300 0.062 0.000 1.392 105 I CB -0.936 37.057 38.000 -0.011 0.000 1.065 105 I HN -0.218 nan 8.210 nan 0.000 0.418 106 V N -0.152 119.809 119.914 0.077 0.000 2.453 106 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 106 V C 2.312 178.489 176.094 0.138 0.000 1.048 106 V CA 1.482 63.842 62.300 0.099 0.000 1.049 106 V CB -0.576 31.293 31.823 0.077 0.000 0.672 106 V HN 0.416 nan 8.190 nan 0.000 0.457 107 E N 0.061 120.336 120.200 0.124 0.000 2.085 107 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 107 E C 2.208 178.914 176.600 0.177 0.000 0.994 107 E CA 1.584 58.077 56.400 0.154 0.000 0.801 107 E CB -0.115 29.653 29.700 0.113 0.000 0.743 107 E HN 0.685 nan 8.360 nan 0.000 0.453 108 E N 0.526 120.813 120.200 0.145 0.000 2.033 108 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 108 E C 2.157 178.844 176.600 0.145 0.000 1.011 108 E CA 1.183 57.667 56.400 0.139 0.000 0.815 108 E CB -0.260 29.534 29.700 0.156 0.000 0.755 108 E HN 0.260 nan 8.360 nan 0.000 0.451 109 A N 0.549 123.467 122.820 0.163 0.000 1.948 109 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 109 A C 2.043 179.730 177.584 0.173 0.000 1.177 109 A CA 1.654 53.786 52.037 0.158 0.000 0.636 109 A CB -0.745 18.351 19.000 0.160 0.000 0.815 109 A HN 0.392 nan 8.150 nan 0.000 0.449 110 Y N 0.840 121.179 120.300 0.066 0.000 2.184 110 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 110 Y C 2.818 178.742 175.900 0.040 0.000 1.129 110 Y CA 2.057 60.189 58.100 0.053 0.000 1.144 110 Y CB -0.426 38.069 38.460 0.058 0.000 0.995 110 Y HN 0.637 nan 8.280 nan 0.000 0.513 111 Q N -0.027 119.820 119.800 0.079 0.000 2.167 111 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 111 Q C 1.849 177.828 176.000 -0.034 0.000 0.970 111 Q CA 1.673 57.471 55.803 -0.008 0.000 0.855 111 Q CB -0.488 28.281 28.738 0.052 0.000 0.911 111 Q HN 0.316 nan 8.270 nan 0.000 0.438 112 K N 0.196 120.598 120.400 0.003 0.000 2.616 112 K HA -0.009 4.311 4.320 -0.000 0.000 0.192 112 K C 0.696 177.279 176.600 -0.029 0.000 1.031 112 K CA 0.626 56.914 56.287 0.001 0.000 1.004 112 K CB -0.409 32.114 32.500 0.038 0.000 0.810 112 K HN 0.571 nan 8.250 nan 0.000 0.497 113 G N 0.835 109.581 108.800 -0.090 0.000 2.205 113 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.261 113 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.261 113 G C 0.222 175.074 174.900 -0.081 0.000 0.980 113 G CA 0.286 45.315 45.100 -0.118 0.000 0.632 113 G HN 0.309 nan 8.290 nan 0.000 0.533 114 I N 3.697 124.253 120.570 -0.024 0.000 2.533 114 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 114 I C -1.423 174.720 176.117 0.042 0.000 1.109 114 I CA -1.777 59.533 61.300 0.016 0.000 1.412 114 I CB 0.860 38.891 38.000 0.051 0.000 1.396 114 I HN -0.031 nan 8.210 nan 0.000 0.543 115 P HA 0.132 nan 4.420 nan 0.000 0.276 115 P C -0.789 176.554 177.300 0.073 0.000 1.235 115 P CA -0.077 63.060 63.100 0.062 0.000 0.772 115 P CB 1.128 32.818 31.700 -0.017 0.000 0.871 116 V N 5.666 125.674 119.914 0.157 0.000 2.417 116 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 116 V C 0.534 176.681 176.094 0.089 0.000 1.024 116 V CA -0.616 61.756 62.300 0.120 0.000 0.861 116 V CB 1.554 33.485 31.823 0.180 0.000 0.985 116 V HN 0.410 nan 8.190 nan 0.000 0.436 117 I N 5.675 126.253 120.570 0.012 0.000 2.339 117 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 117 I C -0.405 175.698 176.117 -0.024 0.000 0.994 117 I CA -0.409 60.884 61.300 -0.012 0.000 1.191 117 I CB 1.473 39.428 38.000 -0.076 0.000 1.343 117 I HN 0.361 nan 8.210 nan 0.000 0.458 118 L N 7.190 128.392 121.223 -0.034 0.000 2.290 118 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 118 L C -0.414 176.450 176.870 -0.010 0.000 1.078 118 L CA -0.628 54.197 54.840 -0.026 0.000 0.815 118 L CB 1.124 43.116 42.059 -0.113 0.000 1.162 118 L HN 0.298 nan 8.230 nan 0.000 0.435 119 V N 2.375 122.284 119.914 -0.008 0.000 2.513 119 V HA 0.252 4.372 4.120 -0.000 0.000 0.299 119 V C 0.442 176.574 176.094 0.064 0.000 1.035 119 V CA -0.016 62.259 62.300 -0.043 0.000 0.889 119 V CB 1.458 33.258 31.823 -0.038 0.000 0.988 119 V HN 1.011 nan 8.190 nan 0.000 0.440 120 D N 3.266 123.703 120.400 0.061 0.000 4.271 120 D HA -0.266 4.374 4.640 -0.000 0.000 0.214 120 D C 0.575 177.023 176.300 0.246 0.000 1.148 120 D CA 2.188 56.301 54.000 0.187 0.000 2.322 120 D CB -0.567 40.363 40.800 0.217 0.000 1.183 120 D HN 0.643 nan 8.370 nan 0.000 0.405 121 R N 1.060 121.654 120.500 0.155 0.000 2.500 121 R HA 0.696 5.036 4.340 -0.000 0.000 0.277 121 R C 0.002 176.358 176.300 0.093 0.000 1.026 121 R CA -0.537 55.630 56.100 0.111 0.000 1.058 121 R CB 1.356 31.688 30.300 0.053 0.000 1.078 121 R HN 0.232 nan 8.270 nan 0.000 0.509 122 K N 1.184 121.594 120.400 0.016 0.000 2.280 122 K HA 0.514 4.834 4.320 -0.000 0.000 0.234 122 K C 0.173 176.732 176.600 -0.069 0.000 1.028 122 K CA -0.732 55.493 56.287 -0.103 0.000 0.882 122 K CB 1.465 33.834 32.500 -0.219 0.000 1.194 122 K HN 0.485 nan 8.250 nan 0.000 0.458 123 I N -2.790 117.721 120.570 -0.099 0.000 3.573 123 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 123 I C 0.019 176.122 176.117 -0.025 0.000 1.203 123 I CA -0.965 60.314 61.300 -0.035 0.000 1.033 123 I CB 0.810 38.805 38.000 -0.008 0.000 1.348 123 I HN 0.393 nan 8.210 nan 0.000 0.525 124 L N 1.129 122.355 121.223 0.006 0.000 2.872 124 L HA 0.346 4.686 4.340 -0.000 0.000 0.245 124 L C 0.204 177.088 176.870 0.023 0.000 1.211 124 L CA -0.010 54.836 54.840 0.010 0.000 1.013 124 L CB -0.345 41.721 42.059 0.013 0.000 1.326 124 L HN 0.853 nan 8.230 nan 0.000 0.525 125 S N -2.471 113.256 115.700 0.044 0.000 2.776 125 S HA 0.332 4.802 4.470 -0.000 0.000 0.292 125 S C -0.397 174.259 174.600 0.092 0.000 1.187 125 S CA -0.557 57.669 58.200 0.044 0.000 0.834 125 S CB 1.720 64.936 63.200 0.026 0.000 1.199 125 S HN 0.153 nan 8.310 nan 0.000 0.514 126 D N -0.880 119.507 120.400 -0.022 0.000 2.424 126 D HA 0.151 4.791 4.640 -0.000 0.000 0.220 126 D C -0.339 175.644 176.300 -0.529 0.000 1.150 126 D CA -0.329 53.538 54.000 -0.221 0.000 0.831 126 D CB -0.225 40.453 40.800 -0.203 0.000 0.981 126 D HN 0.483 nan 8.370 nan 0.000 0.500 127 K N 1.146 121.344 120.400 -0.337 0.000 2.222 127 K HA 0.254 4.574 4.320 -0.000 0.000 0.243 127 K C -1.077 174.983 176.600 -0.899 0.000 1.160 127 K CA -0.436 55.451 56.287 -0.666 0.000 1.090 127 K CB -0.166 32.229 32.500 -0.175 0.000 1.694 127 K HN 0.277 nan 8.250 nan 0.000 0.361 128 Y N -3.365 116.288 120.300 -1.078 0.000 2.656 128 Y HA 0.239 4.789 4.550 0.000 0.000 0.334 128 Y C 0.635 176.351 175.900 -0.306 0.000 1.179 128 Y CA -1.242 56.511 58.100 -0.577 0.000 1.050 128 Y CB 0.665 39.001 38.460 -0.207 0.000 1.308 128 Y HN -0.036 nan 8.280 nan 0.000 0.456 129 T N 0.606 115.286 114.554 0.210 0.000 2.852 129 T HA 0.541 4.891 4.350 -0.000 0.000 0.256 129 T C 0.425 175.284 174.700 0.265 0.000 1.038 129 T CA 1.338 63.576 62.100 0.229 0.000 1.141 129 T CB -0.125 68.847 68.868 0.173 0.000 0.869 129 T HN 0.962 nan 8.240 nan 0.000 0.439 130 A N 0.129 123.163 122.820 0.357 0.000 2.574 130 A HA 0.652 4.972 4.320 -0.000 0.000 0.297 130 A C -2.114 175.640 177.584 0.283 0.000 1.062 130 A CA -0.795 51.443 52.037 0.335 0.000 0.686 130 A CB 1.091 20.152 19.000 0.102 0.000 1.285 130 A HN 0.265 nan 8.150 nan 0.000 0.403 131 Y N 1.631 122.002 120.300 0.117 0.000 2.364 131 Y HA 0.768 5.318 4.550 0.000 0.000 0.340 131 Y C -0.825 175.065 175.900 -0.017 0.000 0.975 131 Y CA -1.199 56.858 58.100 -0.072 0.000 1.089 131 Y CB 1.260 39.633 38.460 -0.144 0.000 1.192 131 Y HN 0.763 nan 8.280 nan 0.000 0.454 132 I N 5.748 125.865 120.570 -0.756 0.000 2.582 132 I HA 0.842 5.012 4.170 -0.000 0.000 0.292 132 I C -0.645 174.938 176.117 -0.889 0.000 1.066 132 I CA -0.303 60.573 61.300 -0.707 0.000 1.053 132 I CB 1.712 39.521 38.000 -0.318 0.000 1.241 132 I HN 0.847 nan 8.210 nan 0.000 0.421 133 G N 4.527 112.929 108.800 -0.662 0.000 2.322 133 G HA2 0.583 4.543 3.960 -0.000 0.000 0.295 133 G HA3 0.583 4.543 3.960 -0.000 0.000 0.295 133 G C -2.049 172.784 174.900 -0.112 0.000 1.369 133 G CA -0.135 44.761 45.100 -0.341 0.000 0.821 133 G HN 0.853 nan 8.290 nan 0.000 0.536 134 A N -0.353 122.470 122.820 0.005 0.000 2.295 134 A HA 0.675 4.995 4.320 -0.000 0.000 0.318 134 A C -0.383 177.354 177.584 0.254 0.000 1.134 134 A CA -0.343 51.764 52.037 0.116 0.000 0.827 134 A CB 1.271 20.334 19.000 0.105 0.000 1.136 134 A HN 0.588 nan 8.150 nan 0.000 0.493 135 D N 1.101 121.628 120.400 0.211 0.000 2.344 135 D HA 0.044 4.684 4.640 -0.000 0.000 0.253 135 D C 0.664 177.087 176.300 0.206 0.000 1.255 135 D CA 0.148 54.275 54.000 0.212 0.000 0.894 135 D CB 0.215 41.118 40.800 0.171 0.000 1.067 135 D HN 0.467 nan 8.370 nan 0.000 0.492 136 N N 2.941 121.765 118.700 0.206 0.000 2.331 136 N HA -0.197 4.543 4.740 -0.000 0.000 0.180 136 N C 1.327 176.897 175.510 0.100 0.000 1.019 136 N CA 0.516 53.637 53.050 0.118 0.000 0.881 136 N CB 0.001 38.533 38.487 0.075 0.000 0.972 136 N HN 0.565 nan 8.380 nan 0.000 0.435 137 Y N 2.329 122.650 120.300 0.035 0.000 2.163 137 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 137 Y C 2.304 178.206 175.900 0.003 0.000 1.136 137 Y CA 1.417 59.531 58.100 0.023 0.000 1.147 137 Y CB 0.014 38.492 38.460 0.030 0.000 0.987 137 Y HN -0.094 nan 8.280 nan 0.000 0.509 138 E N 0.449 120.780 120.200 0.220 0.000 2.110 138 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 138 E C 2.295 178.868 176.600 -0.045 0.000 0.988 138 E CA 1.427 57.892 56.400 0.109 0.000 0.804 138 E CB -0.363 29.417 29.700 0.133 0.000 0.745 138 E HN 0.614 nan 8.360 nan 0.000 0.458 139 I N 0.439 120.970 120.570 -0.066 0.000 2.226 139 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 139 I C 2.467 178.362 176.117 -0.370 0.000 1.100 139 I CA 1.321 62.480 61.300 -0.236 0.000 1.374 139 I CB -0.536 37.391 38.000 -0.123 0.000 1.057 139 I HN 0.116 nan 8.210 nan 0.000 0.413 140 G N 0.430 109.091 108.800 -0.232 0.000 2.446 140 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 140 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 140 G C 1.791 176.552 174.900 -0.231 0.000 1.168 140 G CA 0.584 45.566 45.100 -0.196 0.000 0.771 140 G HN 0.235 nan 8.290 nan 0.000 0.551 141 R N 0.307 120.656 120.500 -0.252 0.000 2.094 141 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 141 R C 2.845 179.055 176.300 -0.150 0.000 1.137 141 R CA 1.866 57.855 56.100 -0.186 0.000 0.943 141 R CB -0.547 29.682 30.300 -0.119 0.000 0.850 141 R HN 0.354 nan 8.270 nan 0.000 0.433 142 S N -0.001 115.572 115.700 -0.211 0.000 2.374 142 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 142 S C 1.952 176.385 174.600 -0.278 0.000 1.037 142 S CA 1.434 59.499 58.200 -0.225 0.000 1.024 142 S CB -0.208 62.755 63.200 -0.394 0.000 0.861 142 S HN 0.173 nan 8.310 nan 0.000 0.456 143 V N 1.439 121.023 119.914 -0.551 0.000 2.307 143 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 143 V C 2.627 178.641 176.094 -0.132 0.000 1.045 143 V CA 1.960 64.007 62.300 -0.422 0.000 1.024 143 V CB -1.446 29.890 31.823 -0.812 0.000 0.651 143 V HN 0.588 nan 8.190 nan 0.000 0.449 144 G N 0.037 108.807 108.800 -0.049 0.000 2.440 144 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 144 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 144 G C 1.442 176.310 174.900 -0.052 0.000 1.154 144 G CA 0.976 46.101 45.100 0.042 0.000 0.767 144 G HN 0.512 nan 8.290 nan 0.000 0.552 145 N N -0.400 118.291 118.700 -0.015 0.000 2.142 145 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 145 N C 1.802 177.316 175.510 0.006 0.000 1.023 145 N CA 1.016 54.067 53.050 0.002 0.000 0.852 145 N CB -0.505 38.029 38.487 0.078 0.000 0.998 145 N HN 0.508 nan 8.380 nan 0.000 0.424 146 Y N 1.504 121.808 120.300 0.007 0.000 2.181 146 Y HA -0.057 4.493 4.550 0.000 0.000 0.288 146 Y C 2.158 178.042 175.900 -0.026 0.000 1.146 146 Y CA 1.344 59.471 58.100 0.045 0.000 1.164 146 Y CB -0.245 38.331 38.460 0.193 0.000 0.982 146 Y HN -0.040 nan 8.280 nan 0.000 0.515 147 I N 0.119 120.741 120.570 0.087 0.000 2.252 147 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 147 I C 2.681 178.671 176.117 -0.211 0.000 1.102 147 I CA 1.173 62.455 61.300 -0.030 0.000 1.385 147 I CB -0.756 37.276 38.000 0.052 0.000 1.064 147 I HN 0.334 nan 8.210 nan 0.000 0.414 148 A N -0.072 122.549 122.820 -0.332 0.000 1.933 148 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 148 A C 2.501 179.786 177.584 -0.498 0.000 1.175 148 A CA 2.224 53.886 52.037 -0.624 0.000 0.628 148 A CB -0.744 17.437 19.000 -1.365 0.000 0.814 148 A HN 0.431 nan 8.150 nan 0.000 0.444 149 S N -0.827 114.650 115.700 -0.372 0.000 2.368 149 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 149 S C 2.295 176.741 174.600 -0.255 0.000 1.029 149 S CA 1.894 59.941 58.200 -0.256 0.000 0.988 149 S CB -0.442 62.636 63.200 -0.204 0.000 0.838 149 S HN 0.594 nan 8.310 nan 0.000 0.462 150 S N 0.360 115.856 115.700 -0.341 0.000 2.406 150 S HA 0.183 4.653 4.470 -0.000 0.000 0.228 150 S C 1.515 176.013 174.600 -0.170 0.000 1.020 150 S CA 0.743 58.769 58.200 -0.289 0.000 0.965 150 S CB -0.402 62.571 63.200 -0.380 0.000 0.798 150 S HN 0.613 nan 8.310 nan 0.000 0.488 151 L N 0.567 121.691 121.223 -0.166 0.000 2.611 151 L HA 0.310 4.650 4.340 -0.000 0.000 0.229 151 L C 0.645 177.453 176.870 -0.103 0.000 1.137 151 L CA 0.083 54.854 54.840 -0.116 0.000 0.901 151 L CB -0.318 41.675 42.059 -0.110 0.000 1.098 151 L HN 0.231 nan 8.230 nan 0.000 0.456 152 K N 0.458 120.788 120.400 -0.116 0.000 3.069 152 K HA -0.251 4.069 4.320 -0.000 0.000 0.267 152 K C 1.020 177.595 176.600 -0.043 0.000 1.082 152 K CA 0.386 56.632 56.287 -0.069 0.000 0.782 152 K CB -1.586 30.890 32.500 -0.041 0.000 1.230 152 K HN 0.636 nan 8.250 nan 0.000 0.488 153 G N -0.111 108.630 108.800 -0.097 0.000 2.175 153 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.244 153 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.244 153 G C -0.097 174.806 174.900 0.004 0.000 0.982 153 G CA 0.611 45.702 45.100 -0.015 0.000 0.641 153 G HN 0.355 nan 8.290 nan 0.000 0.527 154 K N -0.150 120.230 120.400 -0.033 0.000 2.541 154 K HA 0.620 4.940 4.320 -0.000 0.000 0.250 154 K C -0.020 176.560 176.600 -0.034 0.000 0.950 154 K CA 0.074 56.351 56.287 -0.016 0.000 0.805 154 K CB 1.419 33.917 32.500 -0.003 0.000 1.166 154 K HN 1.388 nan 8.250 nan 0.000 0.430 155 G N 2.042 110.825 108.800 -0.028 0.000 2.339 155 G HA2 0.058 4.018 3.960 -0.000 0.000 0.302 155 G HA3 0.058 4.018 3.960 -0.000 0.000 0.302 155 G C -2.002 172.883 174.900 -0.025 0.000 1.425 155 G CA -1.034 44.048 45.100 -0.030 0.000 0.899 155 G HN 0.493 nan 8.290 nan 0.000 0.619 156 N N -0.068 118.615 118.700 -0.028 0.000 2.421 156 N HA 0.638 5.378 4.740 -0.000 0.000 0.285 156 N C -0.303 175.189 175.510 -0.030 0.000 1.027 156 N CA -0.279 52.752 53.050 -0.033 0.000 0.918 156 N CB 1.728 40.186 38.487 -0.049 0.000 1.152 156 N HN 0.511 nan 8.380 nan 0.000 0.485 157 I N 1.119 121.689 120.570 0.001 0.000 2.474 157 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 157 I C 0.171 176.295 176.117 0.011 0.000 1.005 157 I CA -1.307 60.015 61.300 0.036 0.000 1.113 157 I CB 1.882 39.990 38.000 0.180 0.000 1.289 157 I HN 0.139 nan 8.210 nan 0.000 0.436 158 V N 1.659 121.561 119.914 -0.020 0.000 2.581 158 V HA 0.602 4.722 4.120 -0.000 0.000 0.303 158 V C -0.539 175.537 176.094 -0.030 0.000 1.041 158 V CA -0.573 61.707 62.300 -0.033 0.000 0.907 158 V CB 1.778 33.569 31.823 -0.054 0.000 0.994 158 V HN 0.884 nan 8.190 nan 0.000 0.442 159 E N 3.146 123.311 120.200 -0.060 0.000 2.187 159 E HA 0.646 4.996 4.350 -0.000 0.000 0.268 159 E C -1.641 174.803 176.600 -0.259 0.000 0.896 159 E CA -0.850 55.446 56.400 -0.174 0.000 0.766 159 E CB 1.936 31.556 29.700 -0.134 0.000 1.142 159 E HN 0.847 nan 8.360 nan 0.000 0.408 160 L N 4.368 125.371 121.223 -0.366 0.000 2.318 160 L HA 0.336 4.676 4.340 -0.000 0.000 0.277 160 L C 0.253 176.685 176.870 -0.729 0.000 1.008 160 L CA -0.658 53.943 54.840 -0.398 0.000 0.846 160 L CB 1.583 43.509 42.059 -0.222 0.000 1.220 160 L HN 0.593 nan 8.230 nan 0.000 0.423 161 T N -0.126 113.894 114.554 -0.890 0.000 2.902 161 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 161 T C 0.704 174.752 174.700 -1.087 0.000 0.992 161 T CA -0.329 60.885 62.100 -1.477 0.000 1.015 161 T CB 1.731 69.973 68.868 -1.043 0.000 1.044 161 T HN 0.506 nan 8.240 nan 0.000 0.520 162 G N 0.631 108.631 108.800 -1.333 0.000 2.653 162 G HA2 0.419 4.379 3.960 -0.000 0.000 0.265 162 G HA3 0.419 4.379 3.960 -0.000 0.000 0.265 162 G C -0.198 173.970 174.900 -1.221 0.000 1.237 162 G CA -0.944 42.839 45.100 -2.194 0.000 0.946 162 G HN 0.857 nan 8.290 nan 0.000 0.522 163 L N 0.650 121.228 121.223 -1.074 0.000 2.667 163 L HA -0.014 4.326 4.340 -0.000 0.000 0.278 163 L C 1.908 178.652 176.870 -0.211 0.000 1.217 163 L CA 0.650 55.283 54.840 -0.344 0.000 0.935 163 L CB 0.133 42.191 42.059 -0.002 0.000 1.193 163 L HN 0.497 nan 8.230 nan 0.000 0.493 164 S N 3.459 119.045 115.700 -0.190 0.000 2.372 164 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 164 S C 1.490 176.061 174.600 -0.049 0.000 1.044 164 S CA 1.697 59.815 58.200 -0.136 0.000 1.050 164 S CB -0.494 62.630 63.200 -0.127 0.000 0.901 164 S HN 0.980 nan 8.310 nan 0.000 0.447 165 G N 1.086 109.877 108.800 -0.016 0.000 2.848 165 G HA2 0.109 4.069 3.960 -0.000 0.000 0.208 165 G HA3 0.109 4.069 3.960 -0.000 0.000 0.208 165 G C 0.387 175.322 174.900 0.058 0.000 1.152 165 G CA 0.368 45.479 45.100 0.019 0.000 0.789 165 G HN 0.588 nan 8.290 nan 0.000 0.531 166 S N -0.460 115.300 115.700 0.101 0.000 2.586 166 S HA 0.346 4.816 4.470 -0.000 0.000 0.274 166 S C 1.522 176.213 174.600 0.151 0.000 1.281 166 S CA 0.352 58.651 58.200 0.166 0.000 1.035 166 S CB 1.608 65.010 63.200 0.337 0.000 0.962 166 S HN 0.250 nan 8.310 nan 0.000 0.512 167 T N -1.181 113.447 114.554 0.123 0.000 2.915 167 T HA 0.069 4.419 4.350 -0.000 0.000 0.269 167 T C -1.228 173.552 174.700 0.133 0.000 1.071 167 T CA 0.687 62.848 62.100 0.102 0.000 1.132 167 T CB -1.605 67.296 68.868 0.055 0.000 0.878 167 T HN 0.495 nan 8.240 nan 0.000 0.479 168 P HA 0.176 nan 4.420 nan 0.000 0.216 168 P C 1.894 179.318 177.300 0.207 0.000 1.153 168 P CA 1.364 64.558 63.100 0.156 0.000 0.844 168 P CB -0.390 31.348 31.700 0.064 0.000 0.787 169 A N -0.751 122.257 122.820 0.313 0.000 1.908 169 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 169 A C 2.219 179.894 177.584 0.151 0.000 1.181 169 A CA 2.050 54.181 52.037 0.156 0.000 0.627 169 A CB -1.553 17.385 19.000 -0.103 0.000 0.818 169 A HN 0.089 nan 8.150 nan 0.000 0.445 170 M N -0.988 118.685 119.600 0.123 0.000 2.065 170 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 170 M C 2.184 178.590 176.300 0.177 0.000 1.071 170 M CA 2.227 57.607 55.300 0.134 0.000 1.109 170 M CB -0.488 32.176 32.600 0.108 0.000 1.313 170 M HN 0.497 nan 8.290 nan 0.000 0.408 171 E N -0.356 119.935 120.200 0.150 0.000 2.047 171 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 171 E C 2.042 178.677 176.600 0.058 0.000 0.987 171 E CA 0.975 57.477 56.400 0.170 0.000 0.799 171 E CB -0.102 29.714 29.700 0.194 0.000 0.752 171 E HN 0.371 nan 8.360 nan 0.000 0.449 172 R N -0.260 120.224 120.500 -0.026 0.000 2.154 172 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 172 R C 2.250 178.555 176.300 0.009 0.000 1.155 172 R CA 1.747 57.743 56.100 -0.172 0.000 0.979 172 R CB -0.311 29.602 30.300 -0.645 0.000 0.869 172 R HN 0.303 nan 8.270 nan 0.000 0.452 173 H N 0.168 119.269 119.070 0.052 0.000 2.384 173 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 173 H C 1.906 177.337 175.328 0.171 0.000 1.057 173 H CA 1.353 57.527 56.048 0.209 0.000 1.370 173 H CB 0.231 30.100 29.762 0.178 0.000 1.417 173 H HN 0.119 nan 8.280 nan 0.000 0.527 174 Q N -0.387 119.432 119.800 0.031 0.000 2.050 174 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 174 Q C 2.519 178.301 176.000 -0.365 0.000 0.980 174 Q CA 1.373 57.142 55.803 -0.056 0.000 0.840 174 Q CB -0.227 28.639 28.738 0.213 0.000 0.898 174 Q HN 0.639 nan 8.270 nan 0.000 0.424 175 G N 0.141 108.516 108.800 -0.708 0.000 2.408 175 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 175 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 175 G C 1.178 175.814 174.900 -0.440 0.000 1.150 175 G CA 0.477 44.911 45.100 -1.111 0.000 0.776 175 G HN 0.370 nan 8.290 nan 0.000 0.542 176 F N 1.059 120.794 119.950 -0.358 0.000 2.186 176 F HA 0.033 4.560 4.527 0.000 0.000 0.299 176 F C 2.477 178.148 175.800 -0.214 0.000 1.090 176 F CA 1.217 59.068 58.000 -0.247 0.000 1.307 176 F CB 0.005 38.966 39.000 -0.064 0.000 1.019 176 F HN -0.017 nan 8.300 nan 0.000 0.489 177 M N 0.690 120.019 119.600 -0.452 0.000 2.175 177 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 177 M C 2.522 178.633 176.300 -0.316 0.000 1.063 177 M CA 1.441 56.456 55.300 -0.474 0.000 1.119 177 M CB -2.052 30.334 32.600 -0.357 0.000 1.377 177 M HN 0.342 nan 8.290 nan 0.000 0.415 178 A N 0.257 122.931 122.820 -0.243 0.000 1.877 178 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 178 A C 2.456 179.970 177.584 -0.116 0.000 1.186 178 A CA 2.163 54.127 52.037 -0.122 0.000 0.620 178 A CB -0.935 18.044 19.000 -0.036 0.000 0.822 178 A HN 0.455 nan 8.150 nan 0.000 0.443 179 A N 0.616 123.339 122.820 -0.161 0.000 1.858 179 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 179 A C 2.070 179.647 177.584 -0.012 0.000 1.190 179 A CA 1.622 53.616 52.037 -0.073 0.000 0.617 179 A CB -0.805 18.138 19.000 -0.094 0.000 0.827 179 A HN 1.076 nan 8.150 nan 0.000 0.443 180 I N -1.180 119.269 120.570 -0.201 0.000 3.564 180 I HA -0.018 4.152 4.170 -0.000 0.000 0.294 180 I C 1.889 177.992 176.117 -0.022 0.000 1.289 180 I CA 1.262 62.496 61.300 -0.109 0.000 1.325 180 I CB -0.212 37.541 38.000 -0.412 0.000 1.039 180 I HN 0.247 nan 8.210 nan 0.000 0.474 181 S N 1.157 116.812 115.700 -0.076 0.000 2.402 181 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 181 S C 1.734 176.299 174.600 -0.058 0.000 1.021 181 S CA 0.489 58.652 58.200 -0.062 0.000 0.974 181 S CB -0.403 62.754 63.200 -0.072 0.000 0.800 181 S HN 0.396 nan 8.310 nan 0.000 0.484 182 K N 0.952 121.303 120.400 -0.082 0.000 2.555 182 K HA 0.210 4.530 4.320 -0.000 0.000 0.193 182 K C -0.809 175.470 176.600 -0.534 0.000 1.032 182 K CA 0.206 56.319 56.287 -0.290 0.000 1.004 182 K CB -0.509 31.761 32.500 -0.385 0.000 0.804 182 K HN 0.527 nan 8.250 nan 0.000 0.496 183 F N 1.154 121.058 119.950 -0.077 0.000 2.610 183 F HA 0.238 4.765 4.527 0.000 0.000 0.355 183 F C -1.615 174.147 175.800 -0.062 0.000 1.140 183 F CA -2.260 55.701 58.000 -0.065 0.000 1.037 183 F CB 1.854 40.812 39.000 -0.070 0.000 1.287 183 F HN -0.178 nan 8.300 nan 0.000 0.457 184 P HA -0.076 nan 4.420 nan 0.000 0.234 184 P C 0.243 177.568 177.300 0.042 0.000 1.167 184 P CA 1.194 64.314 63.100 0.032 0.000 0.763 184 P CB 0.479 32.180 31.700 0.001 0.000 0.835 185 D N -1.003 119.439 120.400 0.070 0.000 2.431 185 D HA 0.126 4.766 4.640 -0.000 0.000 0.213 185 D C 0.378 176.695 176.300 0.028 0.000 1.130 185 D CA -0.080 53.945 54.000 0.042 0.000 0.834 185 D CB 0.819 41.641 40.800 0.038 0.000 0.985 185 D HN 0.128 nan 8.370 nan 0.000 0.504 186 I N 1.850 122.443 120.570 0.038 0.000 2.325 186 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 186 I C 0.295 176.406 176.117 -0.010 0.000 1.019 186 I CA -0.150 61.142 61.300 -0.013 0.000 1.302 186 I CB 0.806 38.764 38.000 -0.071 0.000 1.401 186 I HN -0.391 nan 8.210 nan 0.000 0.485 187 K N 5.878 126.274 120.400 -0.007 0.000 2.426 187 K HA 0.404 4.724 4.320 -0.000 0.000 0.254 187 K C -0.839 175.773 176.600 0.021 0.000 0.936 187 K CA -0.966 55.320 56.287 -0.002 0.000 0.801 187 K CB 2.675 35.172 32.500 -0.005 0.000 1.139 187 K HN 0.250 nan 8.250 nan 0.000 0.424 188 L N 5.671 126.921 121.223 0.045 0.000 2.407 188 L HA 0.194 4.534 4.340 -0.000 0.000 0.282 188 L C 0.498 177.383 176.870 0.025 0.000 1.110 188 L CA 0.315 55.214 54.840 0.099 0.000 0.863 188 L CB 0.018 42.193 42.059 0.193 0.000 1.207 188 L HN 0.788 nan 8.230 nan 0.000 0.454 189 I N -0.059 120.483 120.570 -0.046 0.000 3.968 189 I HA 0.467 4.637 4.170 -0.000 0.000 0.328 189 I C -0.159 175.842 176.117 -0.194 0.000 1.290 189 I CA 0.090 61.303 61.300 -0.144 0.000 1.163 189 I CB 0.255 38.093 38.000 -0.270 0.000 1.024 189 I HN 0.436 nan 8.210 nan 0.000 0.413 190 D N 1.418 121.749 120.400 -0.114 0.000 2.706 190 D HA 0.396 5.036 4.640 -0.000 0.000 0.227 190 D C -1.703 174.582 176.300 -0.024 0.000 1.233 190 D CA -0.443 53.525 54.000 -0.054 0.000 0.768 190 D CB 2.686 43.455 40.800 -0.051 0.000 1.490 190 D HN 0.174 nan 8.370 nan 0.000 0.458 191 K N 1.086 121.468 120.400 -0.029 0.000 2.525 191 K HA 0.814 5.134 4.320 -0.000 0.000 0.254 191 K C -1.990 174.544 176.600 -0.111 0.000 0.934 191 K CA -0.587 55.654 56.287 -0.077 0.000 0.802 191 K CB 1.926 34.386 32.500 -0.067 0.000 1.295 191 K HN 0.405 nan 8.250 nan 0.000 0.433 192 A N 2.232 124.950 122.820 -0.169 0.000 2.572 192 A HA 0.374 4.694 4.320 -0.000 0.000 0.295 192 A C -1.873 175.557 177.584 -0.257 0.000 1.072 192 A CA -0.732 51.202 52.037 -0.172 0.000 0.691 192 A CB 1.662 20.589 19.000 -0.121 0.000 1.291 192 A HN 0.718 nan 8.150 nan 0.000 0.404 193 D N 1.497 121.753 120.400 -0.241 0.000 2.313 193 D HA 0.529 5.169 4.640 -0.000 0.000 0.239 193 D C 0.610 176.754 176.300 -0.260 0.000 1.142 193 D CA 0.496 54.318 54.000 -0.297 0.000 0.847 193 D CB 1.505 42.162 40.800 -0.240 0.000 1.082 193 D HN 0.582 nan 8.370 nan 0.000 0.480 194 A N 3.281 125.907 122.820 -0.323 0.000 2.430 194 A HA 0.506 4.826 4.320 -0.000 0.000 0.243 194 A C 1.208 178.663 177.584 -0.215 0.000 1.254 194 A CA 0.485 52.384 52.037 -0.230 0.000 0.914 194 A CB -0.188 18.686 19.000 -0.211 0.000 0.998 194 A HN 1.075 nan 8.150 nan 0.000 0.515 195 A N -2.258 120.378 122.820 -0.308 0.000 2.783 195 A HA -0.233 4.087 4.320 -0.000 0.000 0.292 195 A C 0.725 178.272 177.584 -0.063 0.000 1.495 195 A CA 1.348 53.248 52.037 -0.228 0.000 0.787 195 A CB -2.788 16.167 19.000 -0.075 0.000 1.017 195 A HN 1.621 nan 8.150 nan 0.000 0.516 196 W N -3.385 117.868 121.300 -0.079 0.000 2.589 196 W HA -0.202 4.458 4.660 -0.000 0.000 0.272 196 W C 0.486 176.976 176.519 -0.049 0.000 1.060 196 W CA 0.856 58.159 57.345 -0.069 0.000 0.533 196 W CB -1.246 28.174 29.460 -0.068 0.000 2.084 196 W HN 0.668 nan 8.180 nan 0.000 1.371 197 E N -0.378 119.887 120.200 0.109 0.000 2.336 197 E HA 0.390 4.740 4.350 -0.000 0.000 0.267 197 E C 1.047 177.670 176.600 0.039 0.000 0.906 197 E CA -0.516 55.934 56.400 0.083 0.000 0.781 197 E CB 1.111 30.853 29.700 0.070 0.000 1.261 197 E HN 0.093 nan 8.360 nan 0.000 0.436 198 R N 1.171 121.696 120.500 0.042 0.000 2.092 198 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 198 R C 1.613 177.923 176.300 0.017 0.000 1.119 198 R CA 2.151 58.269 56.100 0.030 0.000 0.970 198 R CB -0.876 29.444 30.300 0.033 0.000 0.864 198 R HN 0.577 nan 8.270 nan 0.000 0.440 199 G N 1.255 110.064 108.800 0.015 0.000 2.587 199 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 199 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 199 G C -0.755 174.143 174.900 -0.004 0.000 1.240 199 G CA 0.875 45.979 45.100 0.007 0.000 0.794 199 G HN 0.398 nan 8.290 nan 0.000 0.580 200 P HA -0.002 nan 4.420 nan 0.000 0.218 200 P C 2.145 179.422 177.300 -0.038 0.000 1.148 200 P CA 1.779 64.859 63.100 -0.032 0.000 0.822 200 P CB -0.177 31.492 31.700 -0.051 0.000 0.784 201 A N 0.277 123.078 122.820 -0.032 0.000 1.892 201 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 201 A C 2.177 179.761 177.584 -0.001 0.000 1.188 201 A CA 1.875 53.897 52.037 -0.024 0.000 0.631 201 A CB -1.253 17.744 19.000 -0.005 0.000 0.822 201 A HN 0.193 nan 8.150 nan 0.000 0.447 202 E N -0.531 119.673 120.200 0.007 0.000 2.051 202 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 202 E C 2.001 178.604 176.600 0.006 0.000 0.991 202 E CA 1.194 57.602 56.400 0.014 0.000 0.799 202 E CB -0.273 29.434 29.700 0.013 0.000 0.748 202 E HN 0.550 nan 8.360 nan 0.000 0.449 203 I N 1.544 122.111 120.570 -0.004 0.000 2.127 203 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 203 I C 2.188 178.298 176.117 -0.011 0.000 1.075 203 I CA 1.547 62.842 61.300 -0.009 0.000 1.334 203 I CB -1.206 36.785 38.000 -0.015 0.000 1.040 203 I HN 0.132 nan 8.210 nan 0.000 0.405 204 E N 0.088 120.276 120.200 -0.019 0.000 2.085 204 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 204 E C 2.116 178.714 176.600 -0.003 0.000 0.994 204 E CA 1.393 57.779 56.400 -0.023 0.000 0.801 204 E CB -0.258 29.412 29.700 -0.049 0.000 0.743 204 E HN 0.243 nan 8.360 nan 0.000 0.453 205 M N 1.167 120.773 119.600 0.009 0.000 2.159 205 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 205 M C 1.109 177.428 176.300 0.032 0.000 1.063 205 M CA 1.562 56.882 55.300 0.033 0.000 1.110 205 M CB -0.058 32.579 32.600 0.062 0.000 1.374 205 M HN -0.093 nan 8.290 nan 0.000 0.411 206 D N -0.890 119.520 120.400 0.017 0.000 2.104 206 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 206 D C 2.140 178.442 176.300 0.004 0.000 0.994 206 D CA 1.798 55.803 54.000 0.009 0.000 0.830 206 D CB -0.462 40.339 40.800 0.000 0.000 0.959 206 D HN 0.433 nan 8.370 nan 0.000 0.452 207 S N -0.772 114.929 115.700 0.000 0.000 2.368 207 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 207 S C 2.011 176.612 174.600 0.002 0.000 1.030 207 S CA 1.104 59.299 58.200 -0.009 0.000 0.999 207 S CB -0.147 63.046 63.200 -0.011 0.000 0.844 207 S HN 0.164 nan 8.310 nan 0.000 0.459 208 M N 0.452 120.080 119.600 0.046 0.000 2.132 208 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 208 M C 2.098 178.469 176.300 0.119 0.000 1.065 208 M CA 1.293 56.676 55.300 0.138 0.000 1.122 208 M CB -0.500 32.183 32.600 0.138 0.000 1.365 208 M HN 0.303 nan 8.290 nan 0.000 0.411 209 L N -0.549 120.712 121.223 0.063 0.000 2.012 209 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 209 L C 2.690 179.565 176.870 0.009 0.000 1.073 209 L CA 1.473 56.340 54.840 0.044 0.000 0.748 209 L CB -0.707 41.370 42.059 0.029 0.000 0.891 209 L HN 0.280 nan 8.230 nan 0.000 0.431 210 R N 0.145 120.635 120.500 -0.017 0.000 2.105 210 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 210 R C 2.238 178.484 176.300 -0.090 0.000 1.135 210 R CA 1.548 57.623 56.100 -0.042 0.000 0.967 210 R CB -0.004 30.271 30.300 -0.042 0.000 0.861 210 R HN 0.324 nan 8.270 nan 0.000 0.442 211 R N -1.412 118.987 120.500 -0.168 0.000 2.312 211 R HA 0.097 4.437 4.340 -0.000 0.000 0.205 211 R C -0.190 175.771 176.300 -0.564 0.000 0.904 211 R CA 0.176 56.053 56.100 -0.371 0.000 1.052 211 R CB 0.552 30.567 30.300 -0.477 0.000 1.014 211 R HN 0.228 nan 8.270 nan 0.000 0.503 212 H N 0.321 119.387 119.070 -0.006 0.000 3.092 212 H HA 0.157 4.713 4.556 -0.000 0.000 0.308 212 H C -1.958 173.366 175.328 -0.007 0.000 1.047 212 H CA -2.078 53.966 56.048 -0.006 0.000 1.466 212 H CB 1.858 31.616 29.762 -0.006 0.000 1.597 212 H HN -0.083 nan 8.280 nan 0.000 0.512 213 P HA -0.081 nan 4.420 nan 0.000 0.223 213 P C 0.438 177.765 177.300 0.044 0.000 1.151 213 P CA 0.785 63.912 63.100 0.046 0.000 0.787 213 P CB 1.159 32.876 31.700 0.028 0.000 0.788 214 K N 0.830 121.262 120.400 0.055 0.000 2.464 214 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 214 K C -0.985 175.623 176.600 0.012 0.000 1.000 214 K CA -0.562 55.741 56.287 0.026 0.000 0.951 214 K CB 0.444 32.956 32.500 0.019 0.000 1.183 214 K HN -0.001 nan 8.250 nan 0.000 0.445 215 I N 3.411 123.979 120.570 -0.003 0.000 2.447 215 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 215 I C 0.273 176.355 176.117 -0.058 0.000 1.023 215 I CA -0.522 60.757 61.300 -0.036 0.000 1.083 215 I CB 1.920 39.900 38.000 -0.034 0.000 1.245 215 I HN 0.520 nan 8.210 nan 0.000 0.434 216 D N 5.046 125.407 120.400 -0.065 0.000 2.389 216 D HA 0.299 4.939 4.640 -0.000 0.000 0.206 216 D C 0.365 176.601 176.300 -0.106 0.000 1.055 216 D CA 0.423 54.381 54.000 -0.070 0.000 0.856 216 D CB 1.340 42.111 40.800 -0.048 0.000 0.957 216 D HN 0.534 nan 8.370 nan 0.000 0.509 217 A N 0.470 123.214 122.820 -0.128 0.000 2.566 217 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 217 A C -1.302 176.180 177.584 -0.170 0.000 1.059 217 A CA -0.575 51.369 52.037 -0.155 0.000 0.691 217 A CB 1.629 20.596 19.000 -0.056 0.000 1.282 217 A HN -0.100 nan 8.150 nan 0.000 0.401 218 V N 2.643 122.402 119.914 -0.257 0.000 2.384 218 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 218 V C -1.032 175.088 176.094 0.043 0.000 1.020 218 V CA -0.537 61.682 62.300 -0.135 0.000 0.850 218 V CB 1.394 33.094 31.823 -0.205 0.000 0.987 218 V HN 0.808 nan 8.190 nan 0.000 0.436 219 Y N 5.026 125.254 120.300 -0.120 0.000 2.385 219 Y HA 0.751 5.301 4.550 -0.000 0.000 0.341 219 Y C 0.072 175.931 175.900 -0.068 0.000 0.965 219 Y CA -1.780 56.236 58.100 -0.140 0.000 1.180 219 Y CB 0.954 39.168 38.460 -0.410 0.000 1.139 219 Y HN 0.703 nan 8.280 nan 0.000 0.502 220 A N 5.837 128.748 122.820 0.152 0.000 2.304 220 A HA 0.349 4.669 4.320 -0.000 0.000 0.323 220 A C 0.274 177.866 177.584 0.014 0.000 1.195 220 A CA -0.568 51.466 52.037 -0.005 0.000 0.826 220 A CB 0.288 19.351 19.000 0.105 0.000 1.184 220 A HN 1.034 nan 8.150 nan 0.000 0.496 221 H N 1.152 120.036 119.070 -0.311 0.000 2.524 221 H HA -0.080 4.476 4.556 -0.000 0.000 0.282 221 H C 0.452 175.836 175.328 0.094 0.000 1.016 221 H CA 1.073 56.997 56.048 -0.207 0.000 1.270 221 H CB 0.359 29.887 29.762 -0.390 0.000 1.394 221 H HN 0.826 nan 8.280 nan 0.000 0.568 222 N N -0.629 118.204 118.700 0.222 0.000 2.972 222 N HA -0.030 4.710 4.740 -0.000 0.000 0.262 222 N C -0.625 174.967 175.510 0.136 0.000 1.478 222 N CA -0.703 52.456 53.050 0.183 0.000 0.841 222 N CB 0.631 39.237 38.487 0.198 0.000 1.512 222 N HN -0.266 nan 8.380 nan 0.000 0.548 223 D N -0.450 120.018 120.400 0.113 0.000 2.336 223 D HA 0.129 4.769 4.640 -0.000 0.000 0.229 223 D C 0.858 177.205 176.300 0.077 0.000 1.061 223 D CA 0.389 54.445 54.000 0.093 0.000 0.875 223 D CB 0.315 41.169 40.800 0.089 0.000 0.904 223 D HN 0.424 nan 8.370 nan 0.000 0.525 224 R N -0.457 120.097 120.500 0.090 0.000 2.142 224 R HA 0.243 4.583 4.340 -0.000 0.000 0.204 224 R C 2.216 178.557 176.300 0.069 0.000 1.059 224 R CA -0.034 56.111 56.100 0.076 0.000 1.055 224 R CB 0.235 30.588 30.300 0.089 0.000 0.976 224 R HN 0.107 nan 8.270 nan 0.000 0.483 225 I N 1.384 122.002 120.570 0.080 0.000 2.163 225 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 225 I C 2.625 178.783 176.117 0.069 0.000 1.085 225 I CA 1.547 62.877 61.300 0.050 0.000 1.347 225 I CB -0.382 37.625 38.000 0.011 0.000 1.044 225 I HN 0.180 nan 8.210 nan 0.000 0.408 226 A N 1.475 124.350 122.820 0.091 0.000 1.865 226 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 226 A C 0.058 177.685 177.584 0.070 0.000 1.191 226 A CA 2.021 54.132 52.037 0.124 0.000 0.623 226 A CB -2.136 16.941 19.000 0.127 0.000 0.826 226 A HN 0.306 nan 8.150 nan 0.000 0.444 227 P HA -0.078 nan 4.420 nan 0.000 0.222 227 P C 1.588 178.914 177.300 0.043 0.000 1.147 227 P CA 1.680 64.767 63.100 -0.022 0.000 0.790 227 P CB -0.463 31.215 31.700 -0.038 0.000 0.780 228 G N 0.613 109.444 108.800 0.051 0.000 2.394 228 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 228 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 228 G C 1.765 176.708 174.900 0.071 0.000 1.165 228 G CA 0.852 45.983 45.100 0.052 0.000 0.784 228 G HN 0.329 nan 8.290 nan 0.000 0.535 229 A N -0.080 122.808 122.820 0.114 0.000 1.930 229 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 229 A C 2.182 179.889 177.584 0.206 0.000 1.175 229 A CA 1.631 53.780 52.037 0.186 0.000 0.627 229 A CB -0.647 18.525 19.000 0.287 0.000 0.815 229 A HN 0.482 nan 8.150 nan 0.000 0.443 230 Y N 0.233 120.457 120.300 -0.127 0.000 2.200 230 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 230 Y C 2.556 178.333 175.900 -0.205 0.000 1.137 230 Y CA 2.371 60.155 58.100 -0.527 0.000 1.163 230 Y CB -0.313 37.646 38.460 -0.835 0.000 0.988 230 Y HN 0.447 nan 8.280 nan 0.000 0.518 231 Q N 0.138 119.957 119.800 0.031 0.000 2.167 231 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 231 Q C 2.229 178.199 176.000 -0.050 0.000 0.970 231 Q CA 1.462 57.262 55.803 -0.004 0.000 0.855 231 Q CB -0.335 28.435 28.738 0.053 0.000 0.911 231 Q HN 0.568 nan 8.270 nan 0.000 0.438 232 A N 0.383 123.195 122.820 -0.014 0.000 1.933 232 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 232 A C 2.226 179.794 177.584 -0.026 0.000 1.175 232 A CA 1.616 53.651 52.037 -0.004 0.000 0.628 232 A CB -0.918 18.100 19.000 0.031 0.000 0.814 232 A HN 0.550 nan 8.150 nan 0.000 0.444 233 A N -0.723 122.070 122.820 -0.046 0.000 1.874 233 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 233 A C 2.143 179.641 177.584 -0.144 0.000 1.189 233 A CA 1.600 53.613 52.037 -0.040 0.000 0.615 233 A CB -0.399 18.664 19.000 0.105 0.000 0.830 233 A HN 0.299 nan 8.150 nan 0.000 0.443 234 K N -0.249 119.962 120.400 -0.315 0.000 2.034 234 K HA -0.157 4.163 4.320 -0.000 0.000 0.214 234 K C 1.945 178.470 176.600 -0.124 0.000 1.051 234 K CA 2.126 58.243 56.287 -0.283 0.000 0.931 234 K CB -0.446 31.865 32.500 -0.315 0.000 0.715 234 K HN 0.581 nan 8.250 nan 0.000 0.446 235 M N -0.518 119.029 119.600 -0.089 0.000 2.374 235 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 235 M C 1.710 177.989 176.300 -0.035 0.000 1.067 235 M CA 1.162 56.434 55.300 -0.046 0.000 1.103 235 M CB 0.026 32.608 32.600 -0.030 0.000 1.402 235 M HN 0.067 nan 8.290 nan 0.000 0.444 236 A N -0.153 122.645 122.820 -0.037 0.000 2.345 236 A HA 0.448 4.768 4.320 -0.000 0.000 0.225 236 A C 1.479 179.050 177.584 -0.021 0.000 1.243 236 A CA 0.448 52.472 52.037 -0.022 0.000 0.875 236 A CB -0.709 18.284 19.000 -0.012 0.000 0.929 236 A HN 0.583 nan 8.150 nan 0.000 0.502 237 G N -0.063 108.717 108.800 -0.032 0.000 2.249 237 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 237 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 237 G C 0.610 175.498 174.900 -0.020 0.000 1.036 237 G CA 0.727 45.811 45.100 -0.027 0.000 0.824 237 G HN 0.588 nan 8.290 nan 0.000 0.504 238 R N -0.481 120.004 120.500 -0.025 0.000 2.572 238 R HA 0.116 4.456 4.340 -0.000 0.000 0.370 238 R C 1.907 178.218 176.300 0.019 0.000 1.005 238 R CA 0.290 56.389 56.100 -0.001 0.000 1.146 238 R CB 0.185 30.490 30.300 0.008 0.000 1.390 238 R HN 0.470 nan 8.270 nan 0.000 0.553 239 E N 1.753 121.940 120.200 -0.021 0.000 2.409 239 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 239 E C 0.600 177.290 176.600 0.150 0.000 1.024 239 E CA 1.146 57.561 56.400 0.025 0.000 0.861 239 E CB 0.149 29.613 29.700 -0.393 0.000 0.788 239 E HN 0.177 nan 8.360 nan 0.000 0.521 240 K N 0.388 120.838 120.400 0.084 0.000 2.404 240 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 240 K C 1.185 177.828 176.600 0.071 0.000 1.023 240 K CA 0.227 56.572 56.287 0.096 0.000 1.094 240 K CB 0.339 32.877 32.500 0.065 0.000 0.841 240 K HN 0.177 nan 8.250 nan 0.000 0.523 241 E N 0.857 121.090 120.200 0.054 0.000 2.479 241 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 241 E C 0.422 177.020 176.600 -0.004 0.000 1.049 241 E CA 0.262 56.675 56.400 0.022 0.000 0.870 241 E CB 0.240 29.946 29.700 0.011 0.000 0.944 241 E HN 0.280 nan 8.360 nan 0.000 0.492 242 M N -0.278 119.318 119.600 -0.007 0.000 2.520 242 M HA 0.436 4.916 4.480 -0.000 0.000 0.280 242 M C -1.105 175.123 176.300 -0.121 0.000 1.232 242 M CA -1.134 54.094 55.300 -0.121 0.000 0.892 242 M CB 1.722 34.162 32.600 -0.267 0.000 1.728 242 M HN -0.126 nan 8.290 nan 0.000 0.475 243 I N -1.086 119.390 120.570 -0.156 0.000 2.664 243 I HA 0.747 4.917 4.170 -0.000 0.000 0.308 243 I C -1.648 174.323 176.117 -0.244 0.000 0.984 243 I CA -0.548 60.735 61.300 -0.027 0.000 1.213 243 I CB 1.213 39.253 38.000 0.067 0.000 1.379 243 I HN 0.644 nan 8.210 nan 0.000 0.501 244 F N 3.486 123.522 119.950 0.143 0.000 2.493 244 F HA 0.640 5.168 4.527 0.000 0.000 0.329 244 F C -0.412 175.458 175.800 0.116 0.000 1.126 244 F CA -0.822 57.261 58.000 0.138 0.000 0.937 244 F CB 2.102 41.198 39.000 0.160 0.000 1.146 244 F HN 0.149 nan 8.300 nan 0.000 0.442 245 V N 2.526 122.596 119.914 0.259 0.000 2.540 245 V HA 0.896 5.016 4.120 -0.000 0.000 0.302 245 V C 0.084 176.335 176.094 0.261 0.000 1.035 245 V CA -0.615 61.810 62.300 0.208 0.000 0.873 245 V CB 1.438 33.360 31.823 0.166 0.000 0.992 245 V HN 0.920 nan 8.190 nan 0.000 0.428 246 G N 3.397 112.328 108.800 0.219 0.000 3.042 246 G HA2 0.881 4.841 3.960 -0.000 0.000 0.278 246 G HA3 0.881 4.841 3.960 -0.000 0.000 0.278 246 G C -1.416 173.631 174.900 0.245 0.000 1.371 246 G CA -0.724 44.509 45.100 0.222 0.000 1.009 246 G HN 0.571 nan 8.290 nan 0.000 0.523 247 I N -0.517 120.173 120.570 0.201 0.000 2.647 247 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 247 I C -0.444 175.761 176.117 0.147 0.000 1.078 247 I CA -0.536 60.880 61.300 0.194 0.000 1.048 247 I CB 2.624 40.690 38.000 0.111 0.000 1.239 247 I HN 0.584 nan 8.210 nan 0.000 0.421 248 D N 3.303 123.828 120.400 0.207 0.000 1.562 248 D HA -0.110 4.530 4.640 -0.000 0.000 0.263 248 D C 0.643 177.106 176.300 0.271 0.000 0.468 248 D CA 1.078 55.241 54.000 0.273 0.000 1.106 248 D CB -0.574 40.351 40.800 0.209 0.000 1.454 248 D HN 0.833 nan 8.370 nan 0.000 0.812 249 A N 1.049 123.973 122.820 0.174 0.000 2.739 249 A HA -0.208 4.112 4.320 -0.000 0.000 0.296 249 A C 0.283 177.935 177.584 0.112 0.000 1.488 249 A CA 1.163 53.267 52.037 0.111 0.000 0.746 249 A CB -2.300 16.745 19.000 0.075 0.000 1.047 249 A HN 0.373 nan 8.150 nan 0.000 0.477 250 L N 0.683 121.987 121.223 0.135 0.000 2.439 250 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 250 L C -1.088 175.816 176.870 0.055 0.000 1.179 250 L CA -1.733 53.168 54.840 0.101 0.000 0.828 250 L CB 0.373 42.509 42.059 0.128 0.000 1.106 250 L HN 0.342 nan 8.230 nan 0.000 0.467 251 P HA 0.355 nan 4.420 nan 0.000 0.279 251 P C -0.173 177.140 177.300 0.021 0.000 1.282 251 P CA -0.008 63.105 63.100 0.021 0.000 0.788 251 P CB 0.941 32.647 31.700 0.011 0.000 1.139 252 G N -1.072 107.738 108.800 0.016 0.000 2.699 252 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 252 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 252 G C -0.740 174.166 174.900 0.010 0.000 1.301 252 G CA -0.643 44.465 45.100 0.013 0.000 0.816 252 G HN 0.770 nan 8.290 nan 0.000 0.595 253 K N 0.430 120.832 120.400 0.004 0.000 2.436 253 K HA 0.416 4.736 4.320 -0.000 0.000 0.275 253 K C 1.631 178.231 176.600 -0.000 0.000 0.999 253 K CA 1.339 57.626 56.287 -0.001 0.000 0.980 253 K CB -0.050 32.448 32.500 -0.004 0.000 0.919 253 K HN 2.442 nan 8.250 nan 0.000 0.484 254 G N 2.319 111.117 108.800 -0.004 0.000 2.184 254 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 254 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 254 G C -0.106 174.798 174.900 0.007 0.000 0.975 254 G CA 0.337 45.435 45.100 -0.003 0.000 0.642 254 G HN 0.701 nan 8.290 nan 0.000 0.536 255 N N -0.455 118.253 118.700 0.013 0.000 2.725 255 N HA 0.549 5.289 4.740 -0.000 0.000 0.312 255 N C 1.646 177.169 175.510 0.021 0.000 1.295 255 N CA 0.151 53.220 53.050 0.032 0.000 0.914 255 N CB 0.065 38.583 38.487 0.050 0.000 1.177 255 N HN 0.194 nan 8.380 nan 0.000 0.601 256 G N 0.390 109.215 108.800 0.042 0.000 2.433 256 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 256 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 256 G C 1.406 176.309 174.900 0.006 0.000 1.186 256 G CA 0.719 45.836 45.100 0.029 0.000 0.779 256 G HN 0.371 nan 8.290 nan 0.000 0.543 257 L N 1.020 122.251 121.223 0.014 0.000 1.990 257 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 257 L C 2.675 179.541 176.870 -0.007 0.000 1.072 257 L CA 2.887 57.729 54.840 0.003 0.000 0.755 257 L CB -0.863 41.204 42.059 0.013 0.000 0.889 257 L HN 0.511 nan 8.230 nan 0.000 0.432 258 E N -0.798 119.398 120.200 -0.007 0.000 2.118 258 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 258 E C 2.216 178.790 176.600 -0.043 0.000 0.992 258 E CA 1.503 57.892 56.400 -0.018 0.000 0.804 258 E CB -0.274 29.417 29.700 -0.015 0.000 0.741 258 E HN 0.626 nan 8.360 nan 0.000 0.458 259 L N 0.227 121.418 121.223 -0.054 0.000 2.201 259 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 259 L C 2.385 179.198 176.870 -0.095 0.000 1.105 259 L CA 0.484 55.265 54.840 -0.098 0.000 0.775 259 L CB -0.168 41.829 42.059 -0.104 0.000 0.913 259 L HN 0.139 nan 8.230 nan 0.000 0.440 260 V N -0.155 119.725 119.914 -0.057 0.000 2.346 260 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 260 V C 2.324 178.396 176.094 -0.037 0.000 1.037 260 V CA 1.289 63.563 62.300 -0.044 0.000 1.029 260 V CB -0.276 31.524 31.823 -0.037 0.000 0.663 260 V HN 0.315 nan 8.190 nan 0.000 0.454 261 L N 0.019 121.223 121.223 -0.030 0.000 2.127 261 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 261 L C 1.756 178.602 176.870 -0.041 0.000 1.089 261 L CA 1.315 56.139 54.840 -0.027 0.000 0.757 261 L CB -0.506 41.544 42.059 -0.015 0.000 0.899 261 L HN 0.348 nan 8.230 nan 0.000 0.434 262 D N -0.956 119.410 120.400 -0.057 0.000 2.328 262 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 262 D C 1.046 177.297 176.300 -0.080 0.000 1.066 262 D CA 0.205 54.164 54.000 -0.069 0.000 0.861 262 D CB 0.477 41.226 40.800 -0.086 0.000 0.912 262 D HN 0.029 nan 8.370 nan 0.000 0.521 263 S N -1.098 114.562 115.700 -0.067 0.000 3.476 263 S HA -0.170 4.300 4.470 -0.000 0.000 0.309 263 S C 1.430 175.967 174.600 -0.106 0.000 1.222 263 S CA 0.429 58.602 58.200 -0.045 0.000 0.922 263 S CB -1.216 61.980 63.200 -0.006 0.000 1.023 263 S HN 0.206 nan 8.310 nan 0.000 0.591 264 V N -0.323 119.440 119.914 -0.250 0.000 2.500 264 V HA 0.193 4.313 4.120 -0.000 0.000 0.243 264 V C 1.073 176.933 176.094 -0.390 0.000 1.039 264 V CA 1.172 63.108 62.300 -0.606 0.000 1.053 264 V CB -0.039 31.328 31.823 -0.759 0.000 0.695 264 V HN 0.479 nan 8.190 nan 0.000 0.463 265 L N 0.525 121.646 121.223 -0.170 0.000 2.309 265 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 265 L C 0.661 177.564 176.870 0.054 0.000 1.036 265 L CA -0.203 54.635 54.840 -0.002 0.000 0.806 265 L CB 1.734 43.784 42.059 -0.015 0.000 1.220 265 L HN 0.175 nan 8.230 nan 0.000 0.429 266 D N 1.621 122.108 120.400 0.145 0.000 2.213 266 D HA 0.155 4.795 4.640 -0.000 0.000 0.205 266 D C 0.160 176.484 176.300 0.041 0.000 0.961 266 D CA 0.713 54.793 54.000 0.134 0.000 0.853 266 D CB 0.411 41.344 40.800 0.222 0.000 0.967 266 D HN 0.540 nan 8.370 nan 0.000 0.496 267 A N -0.887 121.902 122.820 -0.051 0.000 2.604 267 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 267 A C -0.906 176.554 177.584 -0.207 0.000 1.067 267 A CA -0.606 51.255 52.037 -0.293 0.000 0.683 267 A CB 1.905 20.393 19.000 -0.853 0.000 1.281 267 A HN -0.095 nan 8.150 nan 0.000 0.407 268 T N -0.004 114.372 114.554 -0.297 0.000 2.853 268 T HA 0.692 5.042 4.350 -0.000 0.000 0.311 268 T C -1.848 172.672 174.700 -0.300 0.000 1.307 268 T CA -0.276 61.746 62.100 -0.129 0.000 1.019 268 T CB 0.629 69.495 68.868 -0.002 0.000 1.264 268 T HN 0.533 nan 8.240 nan 0.000 0.497 269 F N 2.327 122.275 119.950 -0.004 0.000 2.469 269 F HA 0.588 5.115 4.527 0.000 0.000 0.332 269 F C 0.691 176.547 175.800 0.093 0.000 1.103 269 F CA -1.005 57.010 58.000 0.025 0.000 0.979 269 F CB 1.309 40.322 39.000 0.022 0.000 1.137 269 F HN 0.414 nan 8.300 nan 0.000 0.463 270 I N 3.841 124.550 120.570 0.231 0.000 2.664 270 I HA -0.158 4.012 4.170 -0.000 0.000 0.284 270 I C -0.822 175.493 176.117 0.329 0.000 1.154 270 I CA 0.411 61.843 61.300 0.220 0.000 1.402 270 I CB 0.006 38.087 38.000 0.136 0.000 1.395 270 I HN 0.486 nan 8.210 nan 0.000 0.545 271 Y N 10.546 130.972 120.300 0.211 0.000 2.593 271 Y HA 0.408 4.958 4.550 -0.000 0.000 0.331 271 Y C -2.249 173.877 175.900 0.375 0.000 0.986 271 Y CA -3.239 55.006 58.100 0.241 0.000 1.262 271 Y CB 0.645 39.192 38.460 0.145 0.000 1.098 271 Y HN 0.364 nan 8.280 nan 0.000 0.506 272 P HA 0.123 nan 4.420 nan 0.000 0.280 272 P C 0.451 177.648 177.300 -0.173 0.000 1.244 272 P CA -0.009 63.051 63.100 -0.066 0.000 0.784 272 P CB 1.663 33.316 31.700 -0.079 0.000 0.913 273 T N -0.808 113.565 114.554 -0.302 0.000 2.852 273 T HA -0.070 4.280 4.350 -0.000 0.000 0.256 273 T C 0.823 175.317 174.700 -0.344 0.000 1.038 273 T CA 0.255 62.021 62.100 -0.558 0.000 1.141 273 T CB -1.070 67.328 68.868 -0.783 0.000 0.869 273 T HN 0.366 nan 8.240 nan 0.000 0.439 274 N N 1.813 120.362 118.700 -0.252 0.000 2.707 274 N HA -0.137 4.603 4.740 -0.000 0.000 0.253 274 N C 0.963 176.364 175.510 -0.181 0.000 0.998 274 N CA 0.696 53.634 53.050 -0.185 0.000 0.751 274 N CB -1.465 36.931 38.487 -0.151 0.000 0.920 274 N HN 0.726 nan 8.380 nan 0.000 0.539 275 G N 1.076 109.755 108.800 -0.201 0.000 2.469 275 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 275 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 275 G C 1.279 176.105 174.900 -0.123 0.000 1.136 275 G CA 1.351 46.348 45.100 -0.172 0.000 0.759 275 G HN 0.642 nan 8.290 nan 0.000 0.562 276 D N 0.978 121.311 120.400 -0.112 0.000 2.117 276 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 276 D C 2.035 178.289 176.300 -0.076 0.000 0.987 276 D CA 1.133 55.082 54.000 -0.085 0.000 0.829 276 D CB -0.531 40.207 40.800 -0.104 0.000 0.961 276 D HN 0.317 nan 8.370 nan 0.000 0.460 277 K N 0.177 120.521 120.400 -0.092 0.000 2.288 277 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 277 K C 2.288 178.833 176.600 -0.093 0.000 1.048 277 K CA 0.273 56.510 56.287 -0.083 0.000 0.956 277 K CB 0.280 32.727 32.500 -0.088 0.000 0.746 277 K HN 0.052 nan 8.250 nan 0.000 0.461 278 V N 1.281 121.129 119.914 -0.110 0.000 2.323 278 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 278 V C 2.087 178.109 176.094 -0.119 0.000 1.041 278 V CA 1.310 63.537 62.300 -0.121 0.000 1.025 278 V CB -0.256 31.490 31.823 -0.129 0.000 0.656 278 V HN 0.228 nan 8.190 nan 0.000 0.451 279 L N -0.328 120.835 121.223 -0.100 0.000 2.093 279 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 279 L C 2.450 179.245 176.870 -0.125 0.000 1.085 279 L CA 1.861 56.638 54.840 -0.106 0.000 0.755 279 L CB -0.603 41.428 42.059 -0.046 0.000 0.904 279 L HN 0.304 nan 8.230 nan 0.000 0.435 280 Q N -1.338 118.429 119.800 -0.056 0.000 2.181 280 Q HA -0.237 4.103 4.340 -0.000 0.000 0.205 280 Q C 2.080 178.028 176.000 -0.086 0.000 0.980 280 Q CA 1.871 57.658 55.803 -0.027 0.000 0.862 280 Q CB -0.277 28.469 28.738 0.013 0.000 0.905 280 Q HN 0.456 nan 8.270 nan 0.000 0.429 281 L N -0.077 121.081 121.223 -0.108 0.000 2.027 281 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 281 L C 2.042 178.778 176.870 -0.222 0.000 1.074 281 L CA 2.054 56.812 54.840 -0.138 0.000 0.745 281 L CB -0.983 40.998 42.059 -0.130 0.000 0.898 281 L HN 0.165 nan 8.230 nan 0.000 0.433 282 A N -0.623 122.059 122.820 -0.230 0.000 1.873 282 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 282 A C 2.213 179.586 177.584 -0.352 0.000 1.193 282 A CA 2.514 54.382 52.037 -0.282 0.000 0.629 282 A CB -0.635 18.210 19.000 -0.257 0.000 0.826 282 A HN 0.483 nan 8.150 nan 0.000 0.447 283 M N -0.005 119.365 119.600 -0.382 0.000 2.117 283 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 283 M C 1.525 177.660 176.300 -0.275 0.000 1.065 283 M CA 1.481 56.505 55.300 -0.459 0.000 1.114 283 M CB -1.715 30.442 32.600 -0.738 0.000 1.361 283 M HN 0.378 nan 8.290 nan 0.000 0.408 284 D N 0.268 120.568 120.400 -0.166 0.000 2.123 284 D HA -0.121 4.518 4.640 -0.000 0.000 0.196 284 D C 2.185 178.448 176.300 -0.061 0.000 0.992 284 D CA 1.218 55.188 54.000 -0.050 0.000 0.833 284 D CB -0.238 40.580 40.800 0.031 0.000 0.954 284 D HN 0.369 nan 8.370 nan 0.000 0.455 285 I N 0.190 120.625 120.570 -0.224 0.000 2.193 285 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 285 I C 2.425 178.429 176.117 -0.188 0.000 1.084 285 I CA 0.570 61.708 61.300 -0.270 0.000 1.365 285 I CB -0.107 37.605 38.000 -0.480 0.000 1.064 285 I HN -0.037 nan 8.210 nan 0.000 0.410 286 L N 0.315 121.346 121.223 -0.320 0.000 2.017 286 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 286 L C 1.751 178.479 176.870 -0.238 0.000 1.073 286 L CA 1.524 56.097 54.840 -0.445 0.000 0.745 286 L CB -0.512 40.927 42.059 -1.033 0.000 0.894 286 L HN 0.260 nan 8.230 nan 0.000 0.432 287 E N 0.322 120.421 120.200 -0.167 0.000 2.365 287 E HA -0.038 4.312 4.350 -0.000 0.000 0.188 287 E C -0.069 176.561 176.600 0.050 0.000 1.102 287 E CA -0.160 56.251 56.400 0.018 0.000 0.927 287 E CB 0.046 29.773 29.700 0.046 0.000 1.073 287 E HN 0.280 nan 8.360 nan 0.000 0.467 288 K N 0.570 120.993 120.400 0.038 0.000 2.948 288 K HA -0.249 4.071 4.320 -0.000 0.000 0.253 288 K C -0.127 176.525 176.600 0.088 0.000 0.970 288 K CA 0.691 57.024 56.287 0.076 0.000 0.716 288 K CB -1.181 31.362 32.500 0.071 0.000 1.249 288 K HN 0.041 nan 8.250 nan 0.000 0.483 289 K N 1.008 121.463 120.400 0.091 0.000 2.180 289 K HA 0.183 4.503 4.320 -0.000 0.000 0.251 289 K C -1.998 174.684 176.600 0.137 0.000 1.014 289 K CA -1.487 54.857 56.287 0.095 0.000 0.913 289 K CB 0.275 32.825 32.500 0.085 0.000 1.008 289 K HN -0.070 nan 8.250 nan 0.000 0.490 290 P HA 0.127 nan 4.420 nan 0.000 0.274 290 P C -1.448 175.911 177.300 0.098 0.000 1.246 290 P CA -0.153 62.950 63.100 0.005 0.000 0.795 290 P CB 0.374 32.051 31.700 -0.038 0.000 1.006 291 Y N -2.592 117.711 120.300 0.003 0.000 2.624 291 Y HA 0.668 5.218 4.550 0.000 0.000 0.334 291 Y C -2.961 172.946 175.900 0.012 0.000 1.155 291 Y CA -2.812 55.290 58.100 0.003 0.000 1.046 291 Y CB -0.128 38.330 38.460 -0.004 0.000 1.316 291 Y HN 0.180 nan 8.280 nan 0.000 0.457 292 P HA 0.230 nan 4.420 nan 0.000 0.285 292 P C -0.228 177.252 177.300 0.300 0.000 1.259 292 P CA -0.618 62.566 63.100 0.140 0.000 0.794 292 P CB 1.768 33.529 31.700 0.101 0.000 0.940 293 K N 1.219 121.756 120.400 0.228 0.000 2.296 293 K HA -0.013 4.307 4.320 -0.000 0.000 0.200 293 K C 0.367 177.133 176.600 0.278 0.000 1.048 293 K CA 0.942 57.411 56.287 0.303 0.000 0.966 293 K CB 0.283 32.904 32.500 0.202 0.000 0.754 293 K HN 0.528 nan 8.250 nan 0.000 0.466 294 E N 0.904 121.228 120.200 0.208 0.000 2.241 294 E HA 0.224 4.574 4.350 -0.000 0.000 0.263 294 E C -1.474 175.199 176.600 0.121 0.000 0.882 294 E CA -0.303 56.225 56.400 0.212 0.000 0.769 294 E CB 1.732 31.576 29.700 0.239 0.000 1.185 294 E HN -0.069 nan 8.360 nan 0.000 0.415 295 T N 3.042 117.626 114.554 0.050 0.000 2.809 295 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 295 T C -1.010 173.661 174.700 -0.049 0.000 1.015 295 T CA -0.513 61.584 62.100 -0.006 0.000 0.954 295 T CB 1.169 70.011 68.868 -0.042 0.000 0.950 295 T HN 0.277 nan 8.240 nan 0.000 0.450 296 V N 6.283 126.204 119.914 0.012 0.000 2.407 296 V HA 0.600 4.720 4.120 -0.000 0.000 0.278 296 V C -0.341 175.756 176.094 0.005 0.000 1.037 296 V CA -0.696 61.619 62.300 0.026 0.000 0.900 296 V CB 0.724 32.597 31.823 0.084 0.000 0.983 296 V HN 0.860 nan 8.190 nan 0.000 0.459 297 M N 6.044 125.637 119.600 -0.013 0.000 2.444 297 M HA 0.537 5.017 4.480 -0.000 0.000 0.319 297 M C -0.196 176.121 176.300 0.029 0.000 1.183 297 M CA -0.580 54.712 55.300 -0.014 0.000 1.032 297 M CB 1.232 33.795 32.600 -0.062 0.000 1.569 297 M HN 0.581 nan 8.290 nan 0.000 0.468 298 N N 0.340 119.060 118.700 0.033 0.000 2.489 298 N HA 0.405 5.145 4.740 -0.000 0.000 0.284 298 N C -0.599 174.965 175.510 0.091 0.000 1.158 298 N CA -0.214 52.875 53.050 0.065 0.000 0.965 298 N CB 1.733 40.253 38.487 0.056 0.000 1.195 298 N HN 0.579 nan 8.380 nan 0.000 0.506 299 T N -0.961 113.671 114.554 0.131 0.000 2.938 299 T HA 0.808 5.158 4.350 -0.000 0.000 0.285 299 T C -1.284 173.520 174.700 0.173 0.000 1.028 299 T CA -0.538 61.672 62.100 0.182 0.000 1.005 299 T CB 1.112 70.131 68.868 0.253 0.000 1.157 299 T HN 0.593 nan 8.240 nan 0.000 0.550 300 A N 0.985 123.921 122.820 0.193 0.000 2.604 300 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 300 A C -0.823 176.766 177.584 0.008 0.000 1.067 300 A CA -0.572 51.541 52.037 0.126 0.000 0.683 300 A CB 1.256 20.288 19.000 0.054 0.000 1.281 300 A HN 0.833 nan 8.150 nan 0.000 0.407 301 V N 1.392 121.201 119.914 -0.176 0.000 2.686 301 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 301 V C -0.467 175.395 176.094 -0.387 0.000 1.055 301 V CA 0.170 62.052 62.300 -0.698 0.000 1.050 301 V CB 1.310 32.720 31.823 -0.689 0.000 0.984 301 V HN 0.794 nan 8.190 nan 0.000 0.482 302 V N 6.786 126.438 119.914 -0.437 0.000 2.483 302 V HA 0.629 4.749 4.120 -0.000 0.000 0.297 302 V C -0.657 175.296 176.094 -0.235 0.000 1.027 302 V CA -0.483 61.678 62.300 -0.232 0.000 0.855 302 V CB 1.690 33.427 31.823 -0.143 0.000 0.995 302 V HN 1.132 nan 8.190 nan 0.000 0.424 303 D N 3.065 123.383 120.400 -0.136 0.000 2.825 303 D HA 0.351 4.991 4.640 -0.000 0.000 0.327 303 D C 0.790 177.079 176.300 -0.018 0.000 1.277 303 D CA -0.876 53.074 54.000 -0.083 0.000 0.950 303 D CB 0.916 41.679 40.800 -0.062 0.000 1.438 303 D HN 0.038 nan 8.370 nan 0.000 0.526 304 R N -0.859 119.650 120.500 0.015 0.000 2.103 304 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 304 R C 2.036 178.354 176.300 0.029 0.000 1.142 304 R CA 2.555 58.669 56.100 0.023 0.000 0.960 304 R CB -0.673 29.646 30.300 0.033 0.000 0.858 304 R HN 0.747 nan 8.270 nan 0.000 0.439 305 T N -0.493 114.081 114.554 0.033 0.000 2.915 305 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 305 T C 1.150 175.869 174.700 0.033 0.000 1.071 305 T CA 1.508 63.629 62.100 0.035 0.000 1.132 305 T CB -0.155 68.735 68.868 0.037 0.000 0.878 305 T HN 0.374 nan 8.240 nan 0.000 0.479 306 N N 0.023 118.736 118.700 0.021 0.000 2.160 306 N HA 0.453 5.193 4.740 -0.000 0.000 0.226 306 N C 1.417 176.939 175.510 0.020 0.000 1.256 306 N CA 0.312 53.371 53.050 0.016 0.000 0.890 306 N CB -0.181 38.304 38.487 -0.003 0.000 1.116 306 N HN 0.391 nan 8.380 nan 0.000 0.517 307 A N 0.342 123.182 122.820 0.033 0.000 1.929 307 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 307 A C 2.067 179.704 177.584 0.088 0.000 1.176 307 A CA 1.320 53.379 52.037 0.036 0.000 0.628 307 A CB -1.136 17.877 19.000 0.022 0.000 0.816 307 A HN 0.578 nan 8.150 nan 0.000 0.444 308 H N 0.136 119.200 119.070 -0.010 0.000 2.290 308 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 308 H C 2.185 177.510 175.328 -0.004 0.000 1.087 308 H CA 2.341 58.386 56.048 -0.006 0.000 1.291 308 H CB 0.077 29.836 29.762 -0.005 0.000 1.369 308 H HN 0.376 nan 8.280 nan 0.000 0.492 309 V N -0.889 118.974 119.914 -0.086 0.000 2.490 309 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 309 V C 2.505 178.556 176.094 -0.073 0.000 1.061 309 V CA 1.954 64.167 62.300 -0.145 0.000 1.064 309 V CB -0.842 30.927 31.823 -0.090 0.000 0.670 309 V HN 0.423 nan 8.190 nan 0.000 0.461 310 M N -0.143 119.442 119.600 -0.025 0.000 2.159 310 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 310 M C 2.482 178.781 176.300 -0.002 0.000 1.063 310 M CA 2.414 57.708 55.300 -0.010 0.000 1.110 310 M CB -0.225 32.373 32.600 -0.003 0.000 1.374 310 M HN 0.621 nan 8.290 nan 0.000 0.411 311 Q N 0.456 120.263 119.800 0.012 0.000 2.079 311 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 311 Q C 1.965 177.974 176.000 0.014 0.000 0.974 311 Q CA 1.448 57.268 55.803 0.029 0.000 0.840 311 Q CB -0.230 28.552 28.738 0.072 0.000 0.898 311 Q HN 0.592 nan 8.270 nan 0.000 0.430 312 L N 0.759 121.964 121.223 -0.029 0.000 2.043 312 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 312 L C 2.769 179.638 176.870 -0.001 0.000 1.075 312 L CA 1.315 56.129 54.840 -0.044 0.000 0.752 312 L CB -0.471 41.506 42.059 -0.135 0.000 0.891 312 L HN 0.311 nan 8.230 nan 0.000 0.432 313 Q N -0.584 119.215 119.800 -0.002 0.000 2.083 313 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 313 Q C 2.370 178.399 176.000 0.048 0.000 0.969 313 Q CA 2.139 57.963 55.803 0.035 0.000 0.838 313 Q CB -0.820 27.925 28.738 0.013 0.000 0.900 313 Q HN 0.651 nan 8.270 nan 0.000 0.436 314 T N -1.925 112.643 114.554 0.023 0.000 2.821 314 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 314 T C 1.992 176.706 174.700 0.024 0.000 1.046 314 T CA 1.644 63.751 62.100 0.013 0.000 1.139 314 T CB -0.601 68.270 68.868 0.006 0.000 0.871 314 T HN 0.091 nan 8.240 nan 0.000 0.454 315 T N 0.922 115.500 114.554 0.040 0.000 2.699 315 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 315 T C 1.666 176.419 174.700 0.088 0.000 1.036 315 T CA 1.734 63.865 62.100 0.051 0.000 1.147 315 T CB -0.620 68.277 68.868 0.049 0.000 0.862 315 T HN 0.688 nan 8.240 nan 0.000 0.446 316 H N 0.001 119.063 119.070 -0.014 0.000 2.395 316 H HA 0.054 4.610 4.556 -0.000 0.000 0.299 316 H C 2.344 177.664 175.328 -0.014 0.000 1.070 316 H CA 0.947 56.987 56.048 -0.014 0.000 1.356 316 H CB -0.126 29.625 29.762 -0.018 0.000 1.401 316 H HN 0.313 nan 8.280 nan 0.000 0.524 317 I N 0.468 120.984 120.570 -0.090 0.000 2.163 317 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 317 I C 2.614 178.669 176.117 -0.104 0.000 1.085 317 I CA 1.224 62.439 61.300 -0.141 0.000 1.347 317 I CB -0.233 37.719 38.000 -0.079 0.000 1.044 317 I HN 0.209 nan 8.210 nan 0.000 0.408 318 S N 0.031 115.702 115.700 -0.048 0.000 2.374 318 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 318 S C 2.106 176.688 174.600 -0.031 0.000 1.037 318 S CA 1.766 59.949 58.200 -0.028 0.000 1.024 318 S CB -0.286 62.913 63.200 -0.003 0.000 0.861 318 S HN 0.453 nan 8.310 nan 0.000 0.456 319 E N 0.975 121.157 120.200 -0.030 0.000 2.047 319 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 319 E C 2.145 178.710 176.600 -0.058 0.000 0.987 319 E CA 0.851 57.242 56.400 -0.015 0.000 0.799 319 E CB -0.681 29.054 29.700 0.058 0.000 0.752 319 E HN 0.600 nan 8.360 nan 0.000 0.449 320 L N 0.883 122.016 121.223 -0.151 0.000 2.191 320 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 320 L C 2.242 179.068 176.870 -0.074 0.000 1.103 320 L CA 1.144 55.899 54.840 -0.142 0.000 0.769 320 L CB -0.503 41.413 42.059 -0.238 0.000 0.908 320 L HN 0.196 nan 8.230 nan 0.000 0.438 321 D N 0.091 120.452 120.400 -0.066 0.000 2.084 321 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 321 D C 2.358 178.649 176.300 -0.016 0.000 0.985 321 D CA 1.706 55.685 54.000 -0.036 0.000 0.826 321 D CB -0.024 40.754 40.800 -0.037 0.000 0.978 321 D HN 0.229 nan 8.370 nan 0.000 0.456 322 K N 0.921 121.312 120.400 -0.014 0.000 2.283 322 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 322 K C 1.910 178.508 176.600 -0.003 0.000 1.048 322 K CA 0.628 56.912 56.287 -0.005 0.000 0.948 322 K CB -0.495 32.004 32.500 -0.001 0.000 0.742 322 K HN 0.186 nan 8.250 nan 0.000 0.458 323 K N 0.409 120.805 120.400 -0.006 0.000 2.026 323 K HA 0.121 4.441 4.320 -0.000 0.000 0.208 323 K C 2.248 178.850 176.600 0.003 0.000 1.048 323 K CA 1.915 58.200 56.287 -0.002 0.000 0.929 323 K CB -0.412 32.085 32.500 -0.005 0.000 0.713 323 K HN 0.272 nan 8.250 nan 0.000 0.439 324 I N 1.117 121.694 120.570 0.011 0.000 2.361 324 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 324 I C 2.266 178.390 176.117 0.011 0.000 1.133 324 I CA 1.139 62.459 61.300 0.034 0.000 1.413 324 I CB -0.071 37.976 38.000 0.079 0.000 1.073 324 I HN 0.105 nan 8.210 nan 0.000 0.424 325 E N -0.193 120.009 120.200 0.003 0.000 2.072 325 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 325 E C 2.204 178.795 176.600 -0.014 0.000 0.982 325 E CA 1.501 57.897 56.400 -0.006 0.000 0.803 325 E CB -0.699 28.999 29.700 -0.003 0.000 0.755 325 E HN 0.585 nan 8.360 nan 0.000 0.453 326 T N 0.961 115.509 114.554 -0.010 0.000 2.821 326 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 326 T C 1.761 176.449 174.700 -0.020 0.000 1.046 326 T CA 0.892 62.985 62.100 -0.012 0.000 1.139 326 T CB -0.242 68.622 68.868 -0.006 0.000 0.871 326 T HN 0.030 nan 8.240 nan 0.000 0.454 327 L N 1.487 122.697 121.223 -0.023 0.000 2.179 327 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 327 L C 2.038 178.870 176.870 -0.062 0.000 1.096 327 L CA 1.242 56.062 54.840 -0.034 0.000 0.779 327 L CB -0.690 41.354 42.059 -0.025 0.000 0.922 327 L HN 0.103 nan 8.230 nan 0.000 0.443 328 N N -0.494 118.163 118.700 -0.071 0.000 2.216 328 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 328 N C 1.790 177.258 175.510 -0.070 0.000 1.017 328 N CA 1.210 54.201 53.050 -0.099 0.000 0.861 328 N CB -0.367 38.059 38.487 -0.102 0.000 0.986 328 N HN 0.397 nan 8.380 nan 0.000 0.428 329 G N 0.770 109.542 108.800 -0.046 0.000 2.422 329 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 329 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 329 G C 1.656 176.536 174.900 -0.033 0.000 1.140 329 G CA 0.267 45.347 45.100 -0.033 0.000 0.775 329 G HN 0.288 nan 8.290 nan 0.000 0.545 330 R N -0.331 120.148 120.500 -0.035 0.000 2.189 330 R HA 0.135 4.475 4.340 -0.000 0.000 0.218 330 R C 0.511 176.788 176.300 -0.038 0.000 1.074 330 R CA 0.115 56.196 56.100 -0.032 0.000 0.991 330 R CB -0.120 30.163 30.300 -0.028 0.000 0.883 330 R HN 0.325 nan 8.270 nan 0.000 0.457 331 I N 1.694 122.233 120.570 -0.052 0.000 2.363 331 I HA 0.108 4.278 4.170 -0.000 0.000 0.292 331 I C 0.891 176.979 176.117 -0.049 0.000 1.075 331 I CA 0.163 61.428 61.300 -0.058 0.000 1.333 331 I CB 0.496 38.445 38.000 -0.085 0.000 1.415 331 I HN 0.314 nan 8.210 nan 0.000 0.502 332 G N 0.000 108.777 108.800 -0.038 0.000 5.446 332 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 332 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 332 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 332 G HN 0.000 nan 8.290 nan 0.000 0.925