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 2r9f_1_A DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY ENLRARCLQN GVLFQDDAFP PVSHSLGFKE LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDCWLLAAIA SLTLNETILH DATA SEQUENCE RVVPYGQSFQ EGYAGIFHFQ LWQFGEWVDV VVDDLLPTKD GKLVFVHSAQ DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGCTSE AFEDFTGGVT EWYDLQKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI NISDIRDLEA ITFKNLVRGH AYSVTDAKQV DATA SEQUENCE TYQGQRVNLI RMRNPWGEVE WKGPWSDNSY EWNKVDPYER EQLRVKMEDG DATA SEQUENCE EFWMSFRDFI REFTKLEICN LT 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.584 175.510 0.123 0.000 1.280 33 N CA 0.000 53.095 53.050 0.075 0.000 0.885 33 N CB 0.000 38.528 38.487 0.068 0.000 1.341 34 A N 1.701 124.608 122.820 0.146 0.000 2.531 34 A HA 0.348 5.744 4.320 1.794 0.000 0.236 34 A C 0.497 178.193 177.584 0.186 0.000 1.062 34 A CA -0.079 52.092 52.037 0.222 0.000 0.760 34 A CB -0.309 18.841 19.000 0.250 0.000 0.995 34 A HN 0.592 nan 8.150 nan 0.000 0.501 35 I N -0.986 119.703 120.570 0.198 0.000 2.677 35 I HA 0.479 5.725 4.170 1.794 0.000 0.305 35 I C -0.131 176.093 176.117 0.178 0.000 0.988 35 I CA -0.916 60.478 61.300 0.156 0.000 1.260 35 I CB 1.072 39.151 38.000 0.133 0.000 1.410 35 I HN 0.517 nan 8.210 nan 0.000 0.523 36 K N 3.883 124.371 120.400 0.146 0.000 2.276 36 K HA 0.187 5.583 4.320 1.794 0.000 0.285 36 K C -0.892 175.829 176.600 0.202 0.000 1.062 36 K CA -0.485 55.902 56.287 0.166 0.000 0.918 36 K CB 0.580 33.143 32.500 0.105 0.000 1.055 36 K HN 0.468 nan 8.250 nan 0.000 0.477 37 Y N 4.433 124.806 120.300 0.122 0.000 2.650 37 Y HA -0.086 5.539 4.550 1.792 0.000 0.331 37 Y C 0.772 176.725 175.900 0.087 0.000 1.165 37 Y CA 0.289 58.462 58.100 0.122 0.000 1.473 37 Y CB -0.086 38.469 38.460 0.159 0.000 1.224 37 Y HN 0.699 nan 8.280 nan 0.000 0.533 38 L N 5.224 126.225 121.223 -0.369 0.000 4.625 38 L HA -0.356 5.061 4.340 1.794 0.000 0.428 38 L C 1.280 178.067 176.870 -0.138 0.000 1.129 38 L CA 0.824 55.447 54.840 -0.363 0.000 0.978 38 L CB -1.978 39.778 42.059 -0.505 0.000 2.043 38 L HN 1.120 nan 8.230 nan 0.000 0.847 39 G N -0.790 107.978 108.800 -0.053 0.000 2.162 39 G HA2 -0.302 4.734 3.960 1.794 0.000 0.260 39 G HA3 -0.302 4.734 3.960 1.794 0.000 0.260 39 G C 0.204 175.109 174.900 0.009 0.000 0.976 39 G CA 0.630 45.723 45.100 -0.012 0.000 0.655 39 G HN 0.560 nan 8.290 nan 0.000 0.533 40 Q N 0.537 120.354 119.800 0.029 0.000 2.296 40 Q HA 0.380 5.796 4.340 1.794 0.000 0.262 40 Q C -0.749 175.280 176.000 0.047 0.000 0.981 40 Q CA -0.149 55.686 55.803 0.053 0.000 0.905 40 Q CB 1.100 29.904 28.738 0.111 0.000 1.186 40 Q HN 0.250 nan 8.270 nan 0.000 0.399 41 D N 2.250 122.647 120.400 -0.006 0.000 2.473 41 D HA 0.015 5.731 4.640 1.794 0.000 0.226 41 D C 0.138 176.380 176.300 -0.097 0.000 1.089 41 D CA -0.429 53.554 54.000 -0.029 0.000 0.883 41 D CB 0.332 41.105 40.800 -0.045 0.000 1.029 41 D HN 0.607 nan 8.370 nan 0.000 0.517 42 Y N 4.301 124.473 120.300 -0.213 0.000 2.014 42 Y HA -0.303 5.321 4.550 1.790 0.000 0.272 42 Y C 1.659 177.355 175.900 -0.341 0.000 1.164 42 Y CA 1.868 59.761 58.100 -0.344 0.000 1.114 42 Y CB 0.311 38.448 38.460 -0.538 0.000 0.961 42 Y HN 0.360 nan 8.280 nan 0.000 0.489 43 E N 0.275 120.205 120.200 -0.450 0.000 2.110 43 E HA -0.245 5.181 4.350 1.794 0.000 0.193 43 E C 2.035 178.395 176.600 -0.400 0.000 0.988 43 E CA 1.177 57.264 56.400 -0.522 0.000 0.804 43 E CB -0.690 28.876 29.700 -0.222 0.000 0.745 43 E HN 0.656 nan 8.360 nan 0.000 0.458 44 N N 0.833 119.372 118.700 -0.269 0.000 2.106 44 N HA -0.125 5.691 4.740 1.794 0.000 0.188 44 N C 2.135 177.500 175.510 -0.243 0.000 1.029 44 N CA 0.711 53.638 53.050 -0.204 0.000 0.848 44 N CB 0.002 38.411 38.487 -0.130 0.000 1.007 44 N HN 0.107 nan 8.380 nan 0.000 0.423 45 L N 0.959 121.997 121.223 -0.309 0.000 2.046 45 L HA -0.120 5.296 4.340 1.794 0.000 0.208 45 L C 2.895 179.527 176.870 -0.396 0.000 1.077 45 L CA 0.937 55.570 54.840 -0.344 0.000 0.747 45 L CB -0.451 41.290 42.059 -0.529 0.000 0.896 45 L HN 0.216 nan 8.230 nan 0.000 0.432 46 R N 0.348 120.518 120.500 -0.550 0.000 2.073 46 R HA -0.188 5.229 4.340 1.794 0.000 0.234 46 R C 2.318 178.411 176.300 -0.346 0.000 1.134 46 R CA 1.595 57.373 56.100 -0.536 0.000 0.952 46 R CB -0.274 29.537 30.300 -0.815 0.000 0.850 46 R HN 0.337 nan 8.270 nan 0.000 0.433 47 A N 1.025 123.659 122.820 -0.309 0.000 1.902 47 A HA -0.149 5.247 4.320 1.794 0.000 0.217 47 A C 2.205 179.700 177.584 -0.149 0.000 1.181 47 A CA 1.383 53.298 52.037 -0.204 0.000 0.623 47 A CB -0.382 18.511 19.000 -0.178 0.000 0.818 47 A HN 0.365 nan 8.150 nan 0.000 0.443 48 R N -1.215 119.198 120.500 -0.146 0.000 2.090 48 R HA -0.083 5.333 4.340 1.794 0.000 0.228 48 R C 2.205 178.459 176.300 -0.075 0.000 1.110 48 R CA 1.364 57.407 56.100 -0.094 0.000 0.973 48 R CB -0.681 29.573 30.300 -0.077 0.000 0.869 48 R HN 0.595 nan 8.270 nan 0.000 0.440 49 C N 0.726 119.971 119.300 -0.092 0.000 2.429 49 C HA -0.063 5.474 4.460 1.794 0.000 0.277 49 C C 2.545 177.493 174.990 -0.070 0.000 1.262 49 C CA 0.580 59.562 59.018 -0.060 0.000 1.733 49 C CB -0.834 26.872 27.740 -0.057 0.000 2.010 49 C HN 0.446 nan 8.230 nan 0.000 0.483 50 L N 0.248 121.410 121.223 -0.102 0.000 2.017 50 L HA -0.227 5.190 4.340 1.794 0.000 0.208 50 L C 2.830 179.668 176.870 -0.052 0.000 1.073 50 L CA 1.717 56.508 54.840 -0.081 0.000 0.745 50 L CB -0.756 41.244 42.059 -0.098 0.000 0.894 50 L HN 0.470 nan 8.230 nan 0.000 0.432 51 Q N 0.437 120.204 119.800 -0.056 0.000 2.084 51 Q HA -0.220 5.196 4.340 1.794 0.000 0.202 51 Q C 1.517 177.500 176.000 -0.027 0.000 0.978 51 Q CA 1.889 57.668 55.803 -0.040 0.000 0.844 51 Q CB -0.028 28.684 28.738 -0.044 0.000 0.898 51 Q HN 0.597 nan 8.270 nan 0.000 0.426 52 N N -1.009 117.675 118.700 -0.027 0.000 2.461 52 N HA 0.073 5.890 4.740 1.794 0.000 0.188 52 N C 0.374 175.878 175.510 -0.009 0.000 1.134 52 N CA 0.277 53.317 53.050 -0.015 0.000 0.878 52 N CB 0.417 38.897 38.487 -0.012 0.000 0.972 52 N HN 0.416 nan 8.380 nan 0.000 0.456 53 G N 1.079 109.872 108.800 -0.011 0.000 2.176 53 G HA2 -0.254 4.782 3.960 1.794 0.000 0.252 53 G HA3 -0.254 4.782 3.960 1.794 0.000 0.252 53 G C 0.028 174.930 174.900 0.004 0.000 1.024 53 G CA 0.685 45.784 45.100 -0.001 0.000 0.755 53 G HN 0.310 nan 8.290 nan 0.000 0.507 54 V N -3.055 116.858 119.914 -0.002 0.000 3.074 54 V HA 0.889 6.086 4.120 1.794 0.000 0.314 54 V C 0.488 176.580 176.094 -0.004 0.000 1.117 54 V CA -1.787 60.517 62.300 0.007 0.000 1.014 54 V CB 2.120 33.950 31.823 0.011 0.000 1.057 54 V HN 0.309 nan 8.190 nan 0.000 0.438 55 L N 1.978 123.207 121.223 0.010 0.000 2.325 55 L HA 0.487 5.903 4.340 1.794 0.000 0.279 55 L C -0.081 176.833 176.870 0.075 0.000 1.054 55 L CA -0.455 54.387 54.840 0.004 0.000 0.804 55 L CB 1.425 43.499 42.059 0.025 0.000 1.200 55 L HN 0.760 nan 8.230 nan 0.000 0.436 56 F N 2.632 122.535 119.950 -0.079 0.000 2.607 56 F HA 0.081 5.679 4.527 1.786 0.000 0.374 56 F C 0.049 175.862 175.800 0.022 0.000 1.104 56 F CA 0.035 58.016 58.000 -0.032 0.000 1.296 56 F CB 0.308 39.289 39.000 -0.033 0.000 1.085 56 F HN 0.412 nan 8.300 nan 0.000 0.584 57 Q N 4.121 123.559 119.800 -0.604 0.000 2.321 57 Q HA 0.175 5.592 4.340 1.794 0.000 0.270 57 Q C -1.541 173.862 176.000 -0.996 0.000 1.032 57 Q CA -1.003 54.437 55.803 -0.605 0.000 0.784 57 Q CB 1.979 30.542 28.738 -0.292 0.000 1.264 57 Q HN 0.502 nan 8.270 nan 0.000 0.448 58 D N 2.081 122.003 120.400 -0.797 0.000 2.365 58 D HA 0.048 5.764 4.640 1.794 0.000 0.237 58 D C 0.139 176.321 176.300 -0.197 0.000 1.190 58 D CA -0.058 53.614 54.000 -0.548 0.000 0.867 58 D CB 0.849 41.604 40.800 -0.074 0.000 1.050 58 D HN 0.392 nan 8.370 nan 0.000 0.491 59 D N 2.829 123.149 120.400 -0.132 0.000 2.221 59 D HA -0.144 5.572 4.640 1.794 0.000 0.204 59 D C 1.494 177.810 176.300 0.026 0.000 0.982 59 D CA 0.848 54.819 54.000 -0.048 0.000 0.857 59 D CB 0.171 40.962 40.800 -0.015 0.000 0.934 59 D HN 0.546 nan 8.370 nan 0.000 0.475 60 A N -1.108 121.770 122.820 0.096 0.000 2.169 60 A HA 0.098 5.494 4.320 1.794 0.000 0.212 60 A C 0.686 178.452 177.584 0.303 0.000 1.153 60 A CA 0.042 52.173 52.037 0.156 0.000 0.756 60 A CB -0.063 19.023 19.000 0.144 0.000 0.813 60 A HN 0.232 nan 8.150 nan 0.000 0.471 61 F N 0.342 120.321 119.950 0.049 0.000 2.946 61 F HA 0.265 5.864 4.527 1.787 0.000 0.399 61 F C -2.916 172.863 175.800 -0.034 0.000 1.269 61 F CA -1.717 56.321 58.000 0.064 0.000 1.165 61 F CB 1.443 40.527 39.000 0.140 0.000 2.380 61 F HN -0.021 nan 8.300 nan 0.000 0.589 62 P HA 0.250 nan 4.420 nan 0.000 0.276 62 P C -2.683 174.166 177.300 -0.753 0.000 1.261 62 P CA -1.612 61.261 63.100 -0.379 0.000 0.800 62 P CB 0.359 31.900 31.700 -0.264 0.000 1.066 63 P HA 0.075 nan 4.420 nan 0.000 0.225 63 P C -0.378 176.064 177.300 -1.430 0.000 1.813 63 P CA 0.035 62.066 63.100 -1.783 0.000 1.013 63 P CB -0.249 30.860 31.700 -0.985 0.000 1.961 64 V N -1.691 117.665 119.914 -0.930 0.000 3.182 64 V HA 0.488 5.684 4.120 1.794 0.000 0.308 64 V C 1.552 177.650 176.094 0.008 0.000 1.240 64 V CA -0.384 61.728 62.300 -0.313 0.000 1.063 64 V CB 1.175 32.831 31.823 -0.278 0.000 1.076 64 V HN 0.077 nan 8.190 nan 0.000 0.446 65 S N -1.055 114.669 115.700 0.040 0.000 2.399 65 S HA -0.215 5.331 4.470 1.794 0.000 0.231 65 S C 1.476 176.199 174.600 0.204 0.000 1.022 65 S CA 2.009 60.296 58.200 0.144 0.000 0.983 65 S CB -1.182 62.051 63.200 0.055 0.000 0.803 65 S HN 0.957 nan 8.310 nan 0.000 0.480 66 H N 1.122 120.254 119.070 0.103 0.000 2.489 66 H HA 0.047 5.679 4.556 1.793 0.000 0.293 66 H C 2.083 177.493 175.328 0.137 0.000 1.066 66 H CA 0.971 57.089 56.048 0.117 0.000 1.305 66 H CB -0.044 29.764 29.762 0.076 0.000 1.386 66 H HN 0.446 nan 8.280 nan 0.000 0.551 67 S N 0.311 116.099 115.700 0.148 0.000 2.436 67 S HA -0.037 5.509 4.470 1.794 0.000 0.228 67 S C 2.076 176.919 174.600 0.405 0.000 1.014 67 S CA 0.426 58.610 58.200 -0.027 0.000 0.950 67 S CB 0.085 62.825 63.200 -0.766 0.000 0.784 67 S HN 0.287 nan 8.310 nan 0.000 0.504 68 L N 0.451 121.963 121.223 0.482 0.000 2.023 68 L HA 0.176 5.593 4.340 1.794 0.000 0.205 68 L C 1.510 178.591 176.870 0.351 0.000 1.073 68 L CA 0.977 56.094 54.840 0.461 0.000 0.745 68 L CB -0.590 41.659 42.059 0.315 0.000 0.900 68 L HN 0.496 nan 8.230 nan 0.000 0.435 69 G N -1.895 107.084 108.800 0.298 0.000 2.356 69 G HA2 0.171 5.207 3.960 1.794 0.000 0.281 69 G HA3 0.171 5.207 3.960 1.794 0.000 0.281 69 G C -0.770 174.290 174.900 0.267 0.000 1.246 69 G CA -0.015 45.224 45.100 0.233 0.000 0.889 69 G HN 0.094 nan 8.290 nan 0.000 0.486 70 F N -1.713 118.304 119.950 0.112 0.000 2.938 70 F HA 0.581 6.184 4.527 1.792 0.000 0.370 70 F C 1.130 176.962 175.800 0.054 0.000 0.981 70 F CA 0.491 58.538 58.000 0.079 0.000 1.108 70 F CB 0.774 39.805 39.000 0.051 0.000 1.086 70 F HN 0.657 nan 8.300 nan 0.000 0.569 71 K N 0.468 120.621 120.400 -0.412 0.000 2.722 71 K HA 0.177 5.573 4.320 1.794 0.000 0.239 71 K C 1.511 177.990 176.600 -0.201 0.000 1.658 71 K CA 0.399 56.559 56.287 -0.211 0.000 0.908 71 K CB 0.110 32.499 32.500 -0.184 0.000 2.016 71 K HN -0.145 nan 8.250 nan 0.000 0.370 72 E N 1.068 121.112 120.200 -0.260 0.000 2.153 72 E HA -0.106 5.320 4.350 1.794 0.000 0.194 72 E C 1.062 177.580 176.600 -0.136 0.000 0.988 72 E CA 1.058 57.362 56.400 -0.161 0.000 0.811 72 E CB 0.213 29.832 29.700 -0.135 0.000 0.746 72 E HN 0.360 nan 8.360 nan 0.000 0.466 73 L N 0.448 121.571 121.223 -0.167 0.000 3.209 73 L HA 0.307 5.723 4.340 1.794 0.000 0.279 73 L C 0.782 177.626 176.870 -0.042 0.000 1.301 73 L CA -0.559 54.237 54.840 -0.072 0.000 1.004 73 L CB 1.055 43.123 42.059 0.016 0.000 1.402 73 L HN -0.082 nan 8.230 nan 0.000 0.577 74 G N 0.117 108.872 108.800 -0.075 0.000 2.580 74 G HA2 0.266 5.302 3.960 1.794 0.000 0.278 74 G HA3 0.266 5.302 3.960 1.794 0.000 0.278 74 G C -1.573 173.309 174.900 -0.030 0.000 1.212 74 G CA -0.832 44.273 45.100 0.008 0.000 0.939 74 G HN -0.018 nan 8.290 nan 0.000 0.513 75 P HA -0.105 nan 4.420 nan 0.000 0.219 75 P C 0.529 177.755 177.300 -0.124 0.000 1.146 75 P CA 1.183 64.283 63.100 -0.000 0.000 0.808 75 P CB 0.166 31.916 31.700 0.083 0.000 0.779 76 N N -0.706 117.906 118.700 -0.147 0.000 2.328 76 N HA 0.074 5.890 4.740 1.794 0.000 0.247 76 N C -0.172 175.114 175.510 -0.375 0.000 1.165 76 N CA -0.280 52.659 53.050 -0.184 0.000 0.873 76 N CB 0.311 38.823 38.487 0.042 0.000 1.125 76 N HN 0.109 nan 8.380 nan 0.000 0.513 77 S N -1.644 113.723 115.700 -0.556 0.000 2.608 77 S HA 0.373 5.919 4.470 1.794 0.000 0.291 77 S C 1.055 175.378 174.600 -0.462 0.000 1.146 77 S CA -0.680 57.300 58.200 -0.366 0.000 1.043 77 S CB 1.941 65.011 63.200 -0.216 0.000 1.037 77 S HN -0.025 nan 8.310 nan 0.000 0.520 78 S N 1.787 117.394 115.700 -0.154 0.000 2.370 78 S HA -0.129 5.418 4.470 1.794 0.000 0.226 78 S C 1.716 176.294 174.600 -0.037 0.000 1.033 78 S CA 1.495 59.692 58.200 -0.004 0.000 1.011 78 S CB -0.416 62.798 63.200 0.022 0.000 0.852 78 S HN 0.784 nan 8.310 nan 0.000 0.457 79 K N 0.539 120.887 120.400 -0.086 0.000 2.057 79 K HA -0.039 5.358 4.320 1.794 0.000 0.206 79 K C 2.339 178.881 176.600 -0.096 0.000 1.050 79 K CA 1.556 57.794 56.287 -0.081 0.000 0.935 79 K CB -0.482 31.977 32.500 -0.068 0.000 0.715 79 K HN 0.263 nan 8.250 nan 0.000 0.439 80 T N 0.622 115.088 114.554 -0.147 0.000 2.746 80 T HA -0.141 5.286 4.350 1.794 0.000 0.267 80 T C 1.525 176.200 174.700 -0.041 0.000 1.039 80 T CA 1.228 63.253 62.100 -0.124 0.000 1.142 80 T CB -0.344 68.416 68.868 -0.180 0.000 0.866 80 T HN 0.136 nan 8.240 nan 0.000 0.444 81 Y N 1.445 121.737 120.300 -0.013 0.000 2.241 81 Y HA -0.020 5.606 4.550 1.794 0.000 0.286 81 Y C 2.684 178.565 175.900 -0.031 0.000 1.166 81 Y CA 0.561 58.653 58.100 -0.014 0.000 1.203 81 Y CB -1.088 37.364 38.460 -0.013 0.000 0.977 81 Y HN 0.294 nan 8.280 nan 0.000 0.529 82 G N -0.860 107.999 108.800 0.099 0.000 2.623 82 G HA2 0.043 5.080 3.960 1.794 0.000 0.214 82 G HA3 0.043 5.080 3.960 1.794 0.000 0.214 82 G C 0.600 175.471 174.900 -0.049 0.000 1.138 82 G CA -0.182 44.924 45.100 0.010 0.000 0.794 82 G HN 0.207 nan 8.290 nan 0.000 0.535 83 I N 1.050 121.574 120.570 -0.075 0.000 2.496 83 I HA 0.228 5.474 4.170 1.794 0.000 0.285 83 I C -0.156 175.896 176.117 -0.108 0.000 1.080 83 I CA 0.066 61.263 61.300 -0.172 0.000 1.404 83 I CB 1.231 39.069 38.000 -0.271 0.000 1.403 83 I HN -0.082 nan 8.210 nan 0.000 0.539 84 K N 5.300 125.621 120.400 -0.133 0.000 2.324 84 K HA 0.354 5.751 4.320 1.794 0.000 0.253 84 K C -1.628 174.938 176.600 -0.057 0.000 0.932 84 K CA -0.672 55.606 56.287 -0.015 0.000 0.799 84 K CB 1.801 34.311 32.500 0.017 0.000 1.154 84 K HN 0.329 nan 8.250 nan 0.000 0.425 85 W N 2.921 124.223 121.300 0.004 0.000 2.345 85 W HA 0.283 6.013 4.660 1.784 0.000 0.308 85 W C 0.077 176.617 176.519 0.035 0.000 1.273 85 W CA -0.177 57.185 57.345 0.028 0.000 1.243 85 W CB 0.654 30.136 29.460 0.037 0.000 1.260 85 W HN 0.192 nan 8.180 nan 0.000 0.509 86 K N 3.132 123.666 120.400 0.223 0.000 2.464 86 K HA 0.481 5.878 4.320 1.794 0.000 0.253 86 K C -0.263 176.431 176.600 0.158 0.000 0.933 86 K CA -1.266 55.114 56.287 0.155 0.000 0.801 86 K CB 2.570 35.113 32.500 0.072 0.000 1.271 86 K HN 0.323 nan 8.250 nan 0.000 0.430 87 R N 1.612 122.203 120.500 0.151 0.000 2.539 87 R HA 0.117 5.533 4.340 1.794 0.000 0.275 87 R C -1.834 174.443 176.300 -0.039 0.000 1.077 87 R CA -1.775 54.416 56.100 0.151 0.000 1.097 87 R CB 0.188 30.638 30.300 0.250 0.000 1.018 87 R HN 0.268 nan 8.270 nan 0.000 0.483 88 P HA -0.161 nan 4.420 nan 0.000 0.219 88 P C 0.947 177.940 177.300 -0.512 0.000 1.146 88 P CA 1.372 63.999 63.100 -0.788 0.000 0.808 88 P CB 0.124 30.743 31.700 -1.801 0.000 0.779 89 T N -4.161 110.227 114.554 -0.276 0.000 3.085 89 T HA 0.030 5.456 4.350 1.794 0.000 0.263 89 T C 1.475 176.150 174.700 -0.042 0.000 1.127 89 T CA 0.712 62.721 62.100 -0.152 0.000 1.103 89 T CB -0.511 68.349 68.868 -0.013 0.000 0.921 89 T HN 0.215 nan 8.240 nan 0.000 0.510 90 E N 0.416 120.604 120.200 -0.020 0.000 2.276 90 E HA 0.258 5.684 4.350 1.794 0.000 0.193 90 E C 1.862 178.453 176.600 -0.014 0.000 0.983 90 E CA 0.109 56.515 56.400 0.009 0.000 0.861 90 E CB 0.031 29.758 29.700 0.045 0.000 0.817 90 E HN 0.435 nan 8.360 nan 0.000 0.485 91 L N 0.293 121.487 121.223 -0.048 0.000 2.102 91 L HA 0.103 5.519 4.340 1.794 0.000 0.202 91 L C 0.838 177.695 176.870 -0.021 0.000 1.076 91 L CA 0.690 55.514 54.840 -0.027 0.000 0.761 91 L CB 0.129 42.181 42.059 -0.012 0.000 0.921 91 L HN 0.009 nan 8.230 nan 0.000 0.444 92 L N -2.172 119.020 121.223 -0.052 0.000 2.371 92 L HA 0.265 5.682 4.340 1.794 0.000 0.262 92 L C 1.031 177.872 176.870 -0.050 0.000 1.006 92 L CA -0.257 54.565 54.840 -0.029 0.000 0.818 92 L CB 2.071 44.131 42.059 0.002 0.000 1.354 92 L HN -0.260 nan 8.230 nan 0.000 0.415 93 S N 0.767 116.454 115.700 -0.022 0.000 2.383 93 S HA -0.078 5.468 4.470 1.794 0.000 0.227 93 S C 0.869 175.456 174.600 -0.022 0.000 1.026 93 S CA 1.417 59.607 58.200 -0.016 0.000 0.981 93 S CB -0.092 63.109 63.200 0.001 0.000 0.818 93 S HN 0.693 nan 8.310 nan 0.000 0.472 94 N N 1.305 119.996 118.700 -0.016 0.000 2.757 94 N HA 0.383 6.200 4.740 1.794 0.000 0.296 94 N C -3.006 172.502 175.510 -0.003 0.000 1.874 94 N CA -2.054 50.997 53.050 0.002 0.000 0.885 94 N CB 1.198 39.705 38.487 0.034 0.000 1.242 94 N HN 0.225 nan 8.380 nan 0.000 0.488 95 P HA 0.177 nan 4.420 nan 0.000 0.275 95 P C -0.887 176.400 177.300 -0.022 0.000 1.228 95 P CA -0.065 62.919 63.100 -0.192 0.000 0.786 95 P CB 1.092 32.249 31.700 -0.905 0.000 0.927 96 Q N 1.283 121.255 119.800 0.285 0.000 2.356 96 Q HA 0.237 5.653 4.340 1.794 0.000 0.270 96 Q C 0.181 176.667 176.000 0.810 0.000 1.058 96 Q CA -0.686 55.429 55.803 0.521 0.000 0.802 96 Q CB 1.939 30.873 28.738 0.327 0.000 1.303 96 Q HN 0.395 nan 8.270 nan 0.000 0.444 97 F N 1.992 122.373 119.950 0.719 0.000 2.060 97 F HA 0.103 4.811 4.527 0.302 0.000 0.295 97 F C 0.450 176.551 175.800 0.502 0.000 1.120 97 F CA 1.230 59.579 58.000 0.582 0.000 1.205 97 F CB 0.510 39.718 39.000 0.346 0.000 0.986 97 F HN 0.474 nan 8.300 nan 0.000 0.470 98 I N 0.672 121.480 120.570 0.395 0.000 2.498 98 I HA 0.320 5.567 4.170 1.794 0.000 0.290 98 I C -1.363 174.882 176.117 0.213 0.000 1.032 98 I CA -0.885 60.548 61.300 0.222 0.000 1.073 98 I CB 2.130 40.180 38.000 0.084 0.000 1.251 98 I HN -0.422 nan 8.210 nan 0.000 0.426 99 V N 4.743 124.764 119.914 0.179 0.000 2.444 99 V HA 0.313 5.509 4.120 1.794 0.000 0.294 99 V C -0.311 175.843 176.094 0.099 0.000 1.022 99 V CA -0.578 61.801 62.300 0.132 0.000 0.850 99 V CB 1.463 33.353 31.823 0.112 0.000 0.992 99 V HN 0.842 nan 8.190 nan 0.000 0.426 100 D N 3.479 123.926 120.400 0.079 0.000 2.708 100 D HA -0.143 5.574 4.640 1.794 0.000 0.236 100 D C 0.712 177.043 176.300 0.052 0.000 1.146 100 D CA 1.868 55.904 54.000 0.058 0.000 0.662 100 D CB -0.886 39.945 40.800 0.051 0.000 1.059 100 D HN 1.573 nan 8.370 nan 0.000 0.428 101 G N -0.899 107.929 108.800 0.047 0.000 2.733 101 G HA2 0.222 5.258 3.960 1.794 0.000 0.686 101 G HA3 0.222 5.258 3.960 1.794 0.000 0.686 101 G C 0.022 174.900 174.900 -0.037 0.000 1.373 101 G CA 0.015 45.123 45.100 0.013 0.000 0.838 101 G HN 1.087 nan 8.290 nan 0.000 0.588 102 A N 1.270 123.962 122.820 -0.214 0.000 2.415 102 A HA 0.816 6.213 4.320 1.794 0.000 0.309 102 A C 0.928 178.412 177.584 -0.167 0.000 1.356 102 A CA 1.167 52.903 52.037 -0.501 0.000 0.998 102 A CB -0.198 17.978 19.000 -1.373 0.000 1.145 102 A HN 2.335 nan 8.150 nan 0.000 0.545 103 T N -0.926 113.693 114.554 0.108 0.000 2.888 103 T HA 0.476 5.902 4.350 1.794 0.000 0.288 103 T C 1.139 175.921 174.700 0.138 0.000 1.063 103 T CA -0.512 61.635 62.100 0.078 0.000 1.010 103 T CB 1.117 70.009 68.868 0.040 0.000 1.214 103 T HN 0.656 nan 8.240 nan 0.000 0.533 104 R N -0.031 120.499 120.500 0.051 0.000 2.152 104 R HA -0.055 5.361 4.340 1.794 0.000 0.232 104 R C 1.782 178.081 176.300 -0.001 0.000 1.117 104 R CA 1.805 57.918 56.100 0.020 0.000 0.981 104 R CB -1.571 28.714 30.300 -0.025 0.000 0.870 104 R HN 0.784 nan 8.270 nan 0.000 0.451 105 T N -1.410 113.150 114.554 0.009 0.000 3.051 105 T HA -0.042 5.385 4.350 1.794 0.000 0.269 105 T C 0.750 175.430 174.700 -0.033 0.000 1.127 105 T CA 1.002 63.097 62.100 -0.007 0.000 1.107 105 T CB -0.100 68.772 68.868 0.007 0.000 0.898 105 T HN 0.166 nan 8.240 nan 0.000 0.517 106 D N 0.863 121.255 120.400 -0.013 0.000 2.349 106 D HA 0.126 5.843 4.640 1.794 0.000 0.224 106 D C 0.121 176.254 176.300 -0.278 0.000 1.029 106 D CA 0.214 54.155 54.000 -0.099 0.000 0.879 106 D CB 0.072 40.918 40.800 0.077 0.000 0.906 106 D HN 0.404 nan 8.370 nan 0.000 0.528 107 I N 1.626 122.070 120.570 -0.211 0.000 2.412 107 I HA 0.154 5.400 4.170 1.794 0.000 0.279 107 I C -0.546 175.433 176.117 -0.230 0.000 1.063 107 I CA -0.556 60.589 61.300 -0.259 0.000 1.193 107 I CB 0.454 38.339 38.000 -0.192 0.000 1.370 107 I HN -0.153 nan 8.210 nan 0.000 0.479 108 C N 5.207 124.289 119.300 -0.363 0.000 2.316 108 C HA 0.338 5.875 4.460 1.794 0.000 0.324 108 C C 0.683 175.378 174.990 -0.490 0.000 1.226 108 C CA -0.859 57.913 59.018 -0.410 0.000 1.450 108 C CB 1.024 28.433 27.740 -0.550 0.000 2.123 108 C HN 0.680 nan 8.230 nan 0.000 0.454 109 Q N 1.803 121.509 119.800 -0.157 0.000 2.361 109 Q HA 0.418 5.835 4.340 1.794 0.000 0.276 109 Q C 0.707 176.677 176.000 -0.050 0.000 1.022 109 Q CA 0.600 56.373 55.803 -0.050 0.000 0.898 109 Q CB 0.753 29.595 28.738 0.173 0.000 1.246 109 Q HN 0.925 nan 8.270 nan 0.000 0.410 110 G N 1.334 110.155 108.800 0.035 0.000 2.782 110 G HA2 0.527 5.564 3.960 1.794 0.000 0.201 110 G HA3 0.527 5.564 3.960 1.794 0.000 0.201 110 G C -0.996 173.946 174.900 0.069 0.000 1.374 110 G CA -0.217 44.937 45.100 0.089 0.000 1.039 110 G HN 0.763 nan 8.290 nan 0.000 0.576 111 A N -0.316 122.564 122.820 0.099 0.000 3.056 111 A HA 0.616 6.013 4.320 1.794 0.000 0.274 111 A C -0.590 177.144 177.584 0.250 0.000 1.661 111 A CA 0.029 52.116 52.037 0.082 0.000 1.363 111 A CB -0.803 18.174 19.000 -0.039 0.000 1.139 111 A HN 0.779 nan 8.150 nan 0.000 0.598 112 L N -0.122 121.202 121.223 0.167 0.000 2.653 112 L HA 0.638 6.054 4.340 1.794 0.000 0.257 112 L C 0.502 177.426 176.870 0.091 0.000 0.969 112 L CA 0.158 55.060 54.840 0.103 0.000 0.869 112 L CB 1.651 43.688 42.059 -0.037 0.000 1.439 112 L HN 0.279 nan 8.230 nan 0.000 0.414 113 G N 0.706 109.569 108.800 0.105 0.000 3.414 113 G HA2 0.153 5.189 3.960 1.794 0.000 0.258 113 G HA3 0.153 5.189 3.960 1.794 0.000 0.258 113 G C -0.031 174.998 174.900 0.213 0.000 1.348 113 G CA 0.445 45.647 45.100 0.171 0.000 1.319 113 G HN 0.693 nan 8.290 nan 0.000 0.555 114 D N -0.393 120.034 120.400 0.044 0.000 2.738 114 D HA -0.028 5.688 4.640 1.794 0.000 0.246 114 D C 1.893 177.942 176.300 -0.419 0.000 1.270 114 D CA -0.292 53.533 54.000 -0.292 0.000 0.833 114 D CB -0.947 39.614 40.800 -0.399 0.000 1.040 114 D HN 0.235 nan 8.370 nan 0.000 0.487 115 C N -0.793 118.469 119.300 -0.064 0.000 2.413 115 C HA -0.076 5.461 4.460 1.794 0.000 0.277 115 C C 2.628 177.499 174.990 -0.198 0.000 1.265 115 C CA 0.462 59.435 59.018 -0.075 0.000 1.752 115 C CB -1.666 26.087 27.740 0.022 0.000 1.998 115 C HN 0.639 nan 8.230 nan 0.000 0.489 116 W N 2.020 123.236 121.300 -0.140 0.000 2.338 116 W HA -0.111 5.631 4.660 1.804 0.000 0.304 116 W C 2.079 178.468 176.519 -0.216 0.000 1.212 116 W CA 1.020 58.249 57.345 -0.194 0.000 1.264 116 W CB -1.615 27.739 29.460 -0.177 0.000 1.142 116 W HN 0.359 nan 8.180 nan 0.000 0.512 117 L N 1.751 122.303 121.223 -1.118 0.000 2.027 117 L HA -0.096 5.320 4.340 1.794 0.000 0.206 117 L C 2.636 179.217 176.870 -0.482 0.000 1.074 117 L CA 1.911 56.127 54.840 -1.041 0.000 0.745 117 L CB -1.055 40.082 42.059 -1.536 0.000 0.898 117 L HN -0.055 nan 8.230 nan 0.000 0.433 118 L N -0.517 120.453 121.223 -0.422 0.000 2.093 118 L HA -0.128 5.288 4.340 1.794 0.000 0.208 118 L C 2.706 179.485 176.870 -0.151 0.000 1.085 118 L CA 0.994 55.685 54.840 -0.249 0.000 0.755 118 L CB -1.086 40.846 42.059 -0.211 0.000 0.904 118 L HN 0.388 nan 8.230 nan 0.000 0.435 119 A N 0.392 123.122 122.820 -0.150 0.000 1.908 119 A HA -0.186 5.210 4.320 1.794 0.000 0.218 119 A C 2.561 180.186 177.584 0.067 0.000 1.181 119 A CA 1.851 53.846 52.037 -0.070 0.000 0.627 119 A CB -0.612 18.331 19.000 -0.094 0.000 0.818 119 A HN 0.404 nan 8.150 nan 0.000 0.445 120 A N 0.002 122.880 122.820 0.096 0.000 1.873 120 A HA -0.050 5.347 4.320 1.794 0.000 0.215 120 A C 2.113 179.878 177.584 0.301 0.000 1.186 120 A CA 1.448 53.714 52.037 0.383 0.000 0.616 120 A CB -0.615 18.584 19.000 0.332 0.000 0.823 120 A HN 0.500 nan 8.150 nan 0.000 0.442 121 I N -0.055 120.593 120.570 0.131 0.000 2.163 121 I HA -0.308 4.939 4.170 1.794 0.000 0.243 121 I C 2.990 179.096 176.117 -0.019 0.000 1.085 121 I CA 1.129 62.396 61.300 -0.056 0.000 1.347 121 I CB -0.479 37.441 38.000 -0.133 0.000 1.044 121 I HN 0.356 nan 8.210 nan 0.000 0.408 122 A N 0.257 123.069 122.820 -0.012 0.000 1.883 122 A HA -0.231 5.165 4.320 1.794 0.000 0.217 122 A C 2.507 180.085 177.584 -0.009 0.000 1.186 122 A CA 2.423 54.453 52.037 -0.013 0.000 0.624 122 A CB -0.837 18.141 19.000 -0.038 0.000 0.822 122 A HN 0.399 nan 8.150 nan 0.000 0.444 123 S N -0.687 115.029 115.700 0.028 0.000 2.368 123 S HA -0.135 5.411 4.470 1.794 0.000 0.225 123 S C 1.851 176.421 174.600 -0.050 0.000 1.030 123 S CA 1.351 59.550 58.200 -0.002 0.000 0.999 123 S CB -0.451 62.786 63.200 0.061 0.000 0.844 123 S HN 0.504 nan 8.310 nan 0.000 0.459 124 L N 2.283 123.484 121.223 -0.037 0.000 2.043 124 L HA -0.158 5.259 4.340 1.794 0.000 0.212 124 L C 2.570 179.358 176.870 -0.137 0.000 1.075 124 L CA 2.341 57.119 54.840 -0.105 0.000 0.752 124 L CB -1.405 40.527 42.059 -0.213 0.000 0.891 124 L HN 0.510 nan 8.230 nan 0.000 0.432 125 T N -3.054 111.433 114.554 -0.112 0.000 2.897 125 T HA -0.200 5.226 4.350 1.794 0.000 0.271 125 T C 1.808 176.441 174.700 -0.112 0.000 1.084 125 T CA 1.527 63.548 62.100 -0.131 0.000 1.123 125 T CB -0.797 68.037 68.868 -0.056 0.000 0.865 125 T HN 0.438 nan 8.240 nan 0.000 0.496 126 L N 0.685 121.851 121.223 -0.095 0.000 2.552 126 L HA 0.228 5.644 4.340 1.794 0.000 0.227 126 L C 1.108 177.927 176.870 -0.084 0.000 1.146 126 L CA 0.203 54.992 54.840 -0.086 0.000 0.858 126 L CB -0.343 41.661 42.059 -0.092 0.000 0.969 126 L HN 0.262 nan 8.230 nan 0.000 0.451 127 N N 0.459 119.102 118.700 -0.096 0.000 2.623 127 N HA -0.001 5.816 4.740 1.794 0.000 0.256 127 N C 0.786 176.244 175.510 -0.087 0.000 1.045 127 N CA -0.109 52.891 53.050 -0.083 0.000 0.863 127 N CB 1.124 39.559 38.487 -0.086 0.000 1.182 127 N HN 0.144 nan 8.380 nan 0.000 0.523 128 E N 2.109 122.277 120.200 -0.053 0.000 2.097 128 E HA -0.200 5.227 4.350 1.794 0.000 0.196 128 E C 0.392 176.993 176.600 0.002 0.000 1.000 128 E CA 1.635 58.027 56.400 -0.013 0.000 0.804 128 E CB 0.167 29.895 29.700 0.047 0.000 0.740 128 E HN 0.537 nan 8.360 nan 0.000 0.454 129 T N 2.352 116.903 114.554 -0.005 0.000 2.607 129 T HA -0.199 5.228 4.350 1.794 0.000 0.267 129 T C 2.039 176.709 174.700 -0.052 0.000 1.049 129 T CA 2.241 64.336 62.100 -0.009 0.000 1.162 129 T CB -0.458 68.398 68.868 -0.020 0.000 0.863 129 T HN 0.523 nan 8.240 nan 0.000 0.424 130 I N -0.125 120.403 120.570 -0.072 0.000 2.500 130 I HA 0.049 5.296 4.170 1.794 0.000 0.252 130 I C 2.371 178.407 176.117 -0.134 0.000 1.142 130 I CA 0.950 62.204 61.300 -0.077 0.000 1.451 130 I CB -0.574 37.408 38.000 -0.029 0.000 1.093 130 I HN 0.101 nan 8.210 nan 0.000 0.430 131 L N 1.518 122.617 121.223 -0.206 0.000 2.012 131 L HA -0.211 5.205 4.340 1.794 0.000 0.210 131 L C 2.493 179.067 176.870 -0.494 0.000 1.073 131 L CA 2.060 56.670 54.840 -0.383 0.000 0.748 131 L CB -1.106 40.661 42.059 -0.486 0.000 0.891 131 L HN 0.292 nan 8.230 nan 0.000 0.431 132 H N -0.922 117.975 119.070 -0.287 0.000 2.539 132 H HA 0.067 5.690 4.556 1.777 0.000 0.267 132 H C 2.089 177.206 175.328 -0.351 0.000 0.982 132 H CA 0.694 56.463 56.048 -0.465 0.000 1.146 132 H CB 0.146 29.418 29.762 -0.816 0.000 1.382 132 H HN 0.454 nan 8.280 nan 0.000 0.577 133 R N 0.464 120.871 120.500 -0.155 0.000 2.062 133 R HA -0.051 5.365 4.340 1.794 0.000 0.226 133 R C 1.747 177.992 176.300 -0.092 0.000 1.125 133 R CA 0.982 56.985 56.100 -0.163 0.000 0.966 133 R CB -0.126 30.027 30.300 -0.245 0.000 0.861 133 R HN -0.032 nan 8.270 nan 0.000 0.433 134 V N 0.596 120.484 119.914 -0.042 0.000 2.379 134 V HA -0.051 5.145 4.120 1.794 0.000 0.245 134 V C 0.744 176.913 176.094 0.126 0.000 1.044 134 V CA 1.044 63.404 62.300 0.101 0.000 1.036 134 V CB 0.417 32.266 31.823 0.043 0.000 0.664 134 V HN 0.103 nan 8.190 nan 0.000 0.453 135 V N 2.441 122.339 119.914 -0.025 0.000 2.239 135 V HA 0.323 5.520 4.120 1.794 0.000 0.267 135 V C -2.478 173.544 176.094 -0.120 0.000 1.056 135 V CA -1.843 60.476 62.300 0.031 0.000 0.830 135 V CB 0.636 32.430 31.823 -0.048 0.000 1.090 135 V HN 0.325 nan 8.190 nan 0.000 0.459 136 P HA 0.057 nan 4.420 nan 0.000 0.267 136 P C -0.472 176.721 177.300 -0.177 0.000 1.200 136 P CA 0.105 63.035 63.100 -0.284 0.000 0.772 136 P CB 0.318 31.738 31.700 -0.468 0.000 0.855 137 Y N 0.949 121.225 120.300 -0.040 0.000 2.426 137 Y HA 0.336 5.961 4.550 1.791 0.000 0.344 137 Y C 2.025 177.897 175.900 -0.046 0.000 1.256 137 Y CA 1.427 59.487 58.100 -0.067 0.000 1.451 137 Y CB -0.242 38.143 38.460 -0.125 0.000 1.342 137 Y HN 0.749 nan 8.280 nan 0.000 0.600 138 G N 1.200 110.102 108.800 0.170 0.000 2.132 138 G HA2 -0.224 4.812 3.960 1.794 0.000 0.228 138 G HA3 -0.224 4.812 3.960 1.794 0.000 0.228 138 G C -0.380 174.529 174.900 0.014 0.000 1.000 138 G CA -0.411 44.741 45.100 0.086 0.000 0.693 138 G HN 0.551 nan 8.290 nan 0.000 0.515 139 Q N 0.167 119.920 119.800 -0.078 0.000 2.256 139 Q HA 0.681 6.097 4.340 1.794 0.000 0.257 139 Q C 0.157 176.055 176.000 -0.170 0.000 0.936 139 Q CA 0.116 55.749 55.803 -0.283 0.000 0.903 139 Q CB 2.032 30.319 28.738 -0.752 0.000 1.263 139 Q HN 0.822 nan 8.270 nan 0.000 0.440 140 S N 0.573 116.225 115.700 -0.082 0.000 2.588 140 S HA 0.456 6.003 4.470 1.794 0.000 0.269 140 S C -0.738 173.869 174.600 0.011 0.000 1.157 140 S CA -0.773 57.470 58.200 0.072 0.000 0.824 140 S CB 0.361 63.646 63.200 0.142 0.000 1.126 140 S HN 0.521 nan 8.310 nan 0.000 0.464 141 F N 1.139 121.231 119.950 0.238 0.000 2.732 141 F HA 0.314 5.838 4.527 1.662 0.000 0.303 141 F C 1.580 177.331 175.800 -0.083 0.000 1.110 141 F CA -0.107 57.850 58.000 -0.072 0.000 1.355 141 F CB 0.088 38.992 39.000 -0.159 0.000 1.081 141 F HN 0.482 nan 8.300 nan 0.000 0.565 142 Q N -0.159 119.755 119.800 0.190 0.000 3.080 142 Q HA 0.140 5.556 4.340 1.794 0.000 0.219 142 Q C 0.186 176.275 176.000 0.148 0.000 1.169 142 Q CA -0.533 55.361 55.803 0.151 0.000 0.315 142 Q CB -0.407 28.410 28.738 0.132 0.000 5.814 142 Q HN 0.014 nan 8.270 nan 0.000 0.319 143 E N -0.001 120.262 120.200 0.106 0.000 2.480 143 E HA 0.265 5.691 4.350 1.794 0.000 0.258 143 E C 0.358 176.997 176.600 0.066 0.000 0.984 143 E CA 1.335 57.782 56.400 0.079 0.000 0.930 143 E CB -0.185 29.547 29.700 0.053 0.000 0.936 143 E HN 0.600 nan 8.360 nan 0.000 0.466 144 G N 3.534 112.366 108.800 0.052 0.000 2.175 144 G HA2 -0.349 4.688 3.960 1.794 0.000 0.244 144 G HA3 -0.349 4.688 3.960 1.794 0.000 0.244 144 G C -0.118 174.769 174.900 -0.022 0.000 0.982 144 G CA 0.131 45.226 45.100 -0.007 0.000 0.641 144 G HN 0.670 nan 8.290 nan 0.000 0.527 145 Y N 1.077 121.335 120.300 -0.070 0.000 2.620 145 Y HA 0.368 5.986 4.550 1.780 0.000 0.330 145 Y C 0.795 176.655 175.900 -0.066 0.000 1.186 145 Y CA 0.577 58.622 58.100 -0.092 0.000 1.467 145 Y CB 0.842 39.321 38.460 0.033 0.000 1.262 145 Y HN 0.698 nan 8.280 nan 0.000 0.550 146 A N 4.440 126.816 122.820 -0.740 0.000 2.543 146 A HA 0.475 5.871 4.320 1.794 0.000 0.279 146 A C 1.021 178.224 177.584 -0.634 0.000 0.917 146 A CA 0.067 51.736 52.037 -0.613 0.000 1.036 146 A CB -0.768 18.036 19.000 -0.326 0.000 1.227 146 A HN 1.807 nan 8.150 nan 0.000 0.503 147 G N -0.109 108.027 108.800 -1.107 0.000 2.147 147 G HA2 -0.204 4.833 3.960 1.794 0.000 0.244 147 G HA3 -0.204 4.833 3.960 1.794 0.000 0.244 147 G C 0.011 174.976 174.900 0.109 0.000 1.005 147 G CA 0.581 45.502 45.100 -0.298 0.000 0.713 147 G HN 1.233 nan 8.290 nan 0.000 0.515 148 I N -0.745 119.726 120.570 -0.166 0.000 2.582 148 I HA 0.817 6.063 4.170 1.794 0.000 0.292 148 I C -0.816 175.119 176.117 -0.304 0.000 1.066 148 I CA -1.506 59.798 61.300 0.007 0.000 1.053 148 I CB 1.225 39.081 38.000 -0.240 0.000 1.241 148 I HN -0.076 nan 8.210 nan 0.000 0.421 149 F N 4.660 124.781 119.950 0.285 0.000 2.640 149 F HA 0.620 6.386 4.527 2.065 0.000 0.324 149 F C -0.387 175.452 175.800 0.064 0.000 1.077 149 F CA -0.471 57.598 58.000 0.115 0.000 0.965 149 F CB 1.767 40.849 39.000 0.136 0.000 1.351 149 F HN 0.545 nan 8.300 nan 0.000 0.487 150 H N -1.487 117.330 119.070 -0.421 0.000 3.016 150 H HA 0.805 6.436 4.556 1.793 0.000 0.362 150 H C -2.123 172.755 175.328 -0.751 0.000 1.233 150 H CA -1.154 54.658 56.048 -0.393 0.000 1.124 150 H CB 2.123 31.580 29.762 -0.509 0.000 1.850 150 H HN 0.406 nan 8.280 nan 0.000 0.549 151 F N -0.194 119.769 119.950 0.022 0.000 2.626 151 F HA 0.381 5.945 4.527 1.728 0.000 0.311 151 F C -0.796 175.066 175.800 0.103 0.000 1.088 151 F CA -0.878 57.134 58.000 0.021 0.000 0.949 151 F CB 2.773 41.862 39.000 0.150 0.000 1.322 151 F HN 0.551 nan 8.300 nan 0.000 0.461 152 Q N 2.538 122.533 119.800 0.324 0.000 2.333 152 Q HA 0.749 6.166 4.340 1.794 0.000 0.267 152 Q C -1.413 174.896 176.000 0.515 0.000 1.012 152 Q CA -0.732 55.290 55.803 0.364 0.000 0.824 152 Q CB 3.062 31.966 28.738 0.277 0.000 1.290 152 Q HN 0.528 nan 8.270 nan 0.000 0.449 153 L N 0.860 122.365 121.223 0.470 0.000 2.333 153 L HA 0.513 5.929 4.340 1.794 0.000 0.263 153 L C -0.896 176.065 176.870 0.152 0.000 1.014 153 L CA -0.954 54.108 54.840 0.369 0.000 0.820 153 L CB 2.254 44.379 42.059 0.109 0.000 1.352 153 L HN 0.627 nan 8.230 nan 0.000 0.421 154 W N 3.664 124.708 121.300 -0.427 0.000 2.416 154 W HA 0.348 6.082 4.660 1.790 0.000 0.318 154 W C -1.339 174.872 176.519 -0.514 0.000 1.150 154 W CA -0.130 56.708 57.345 -0.846 0.000 1.392 154 W CB 1.225 30.022 29.460 -1.104 0.000 1.311 154 W HN 0.526 nan 8.180 nan 0.000 0.436 155 Q N 5.257 124.503 119.800 -0.924 0.000 2.340 155 Q HA 0.180 5.597 4.340 1.794 0.000 0.276 155 Q C -0.187 175.273 176.000 -0.901 0.000 1.048 155 Q CA -0.825 54.381 55.803 -0.996 0.000 0.832 155 Q CB 1.794 29.897 28.738 -1.059 0.000 1.373 155 Q HN 0.545 nan 8.270 nan 0.000 0.409 156 F N 0.315 119.983 119.950 -0.470 0.000 3.100 156 F HA -0.245 5.358 4.527 1.794 0.000 0.283 156 F C 1.140 176.668 175.800 -0.453 0.000 0.900 156 F CA 1.223 59.011 58.000 -0.353 0.000 1.010 156 F CB -2.266 36.606 39.000 -0.214 0.000 1.029 156 F HN 0.918 nan 8.300 nan 0.000 0.637 157 G N -0.921 107.473 108.800 -0.676 0.000 2.179 157 G HA2 -0.225 4.812 3.960 1.794 0.000 0.257 157 G HA3 -0.225 4.812 3.960 1.794 0.000 0.257 157 G C -0.040 174.305 174.900 -0.924 0.000 1.010 157 G CA 0.448 45.069 45.100 -0.799 0.000 0.736 157 G HN 0.533 nan 8.290 nan 0.000 0.513 158 E N -1.603 117.961 120.200 -1.061 0.000 2.367 158 E HA 0.414 5.840 4.350 1.794 0.000 0.273 158 E C -0.762 175.583 176.600 -0.424 0.000 0.903 158 E CA -1.020 55.096 56.400 -0.473 0.000 0.764 158 E CB 0.974 30.613 29.700 -0.101 0.000 1.252 158 E HN 0.243 nan 8.360 nan 0.000 0.446 159 W N 2.085 123.488 121.300 0.171 0.000 2.419 159 W HA 0.286 6.021 4.660 1.790 0.000 0.312 159 W C 0.349 176.952 176.519 0.140 0.000 1.323 159 W CA -0.395 57.093 57.345 0.238 0.000 1.293 159 W CB 0.672 30.304 29.460 0.286 0.000 1.324 159 W HN 0.134 nan 8.180 nan 0.000 0.512 160 V N 1.049 121.163 119.914 0.334 0.000 2.604 160 V HA 0.470 5.667 4.120 1.794 0.000 0.305 160 V C -0.827 175.437 176.094 0.284 0.000 1.043 160 V CA -1.126 61.330 62.300 0.260 0.000 0.888 160 V CB 1.802 33.741 31.823 0.194 0.000 0.995 160 V HN 0.442 nan 8.190 nan 0.000 0.429 161 D N 2.912 123.478 120.400 0.277 0.000 2.249 161 D HA 0.573 6.289 4.640 1.794 0.000 0.246 161 D C -0.666 175.815 176.300 0.302 0.000 1.114 161 D CA -0.085 54.083 54.000 0.281 0.000 0.854 161 D CB 1.688 42.644 40.800 0.259 0.000 1.132 161 D HN 0.628 nan 8.370 nan 0.000 0.461 162 V N 5.118 125.217 119.914 0.308 0.000 2.409 162 V HA 0.334 5.531 4.120 1.794 0.000 0.291 162 V C 0.148 176.471 176.094 0.383 0.000 1.020 162 V CA -0.929 61.573 62.300 0.337 0.000 0.848 162 V CB 1.355 33.304 31.823 0.210 0.000 0.990 162 V HN 0.524 nan 8.190 nan 0.000 0.430 163 V N 4.579 124.724 119.914 0.384 0.000 2.743 163 V HA 0.937 6.134 4.120 1.794 0.000 0.301 163 V C -0.160 176.233 176.094 0.497 0.000 1.057 163 V CA -0.424 62.117 62.300 0.401 0.000 1.006 163 V CB 1.674 33.663 31.823 0.278 0.000 1.024 163 V HN 0.924 nan 8.190 nan 0.000 0.473 164 V N 0.735 120.999 119.914 0.582 0.000 3.049 164 V HA 0.730 5.927 4.120 1.794 0.000 0.309 164 V C -0.665 175.867 176.094 0.731 0.000 1.148 164 V CA -0.603 62.081 62.300 0.640 0.000 0.990 164 V CB 1.559 33.748 31.823 0.609 0.000 1.039 164 V HN 1.167 nan 8.190 nan 0.000 0.430 165 D N 0.972 121.766 120.400 0.658 0.000 2.383 165 D HA 0.288 6.005 4.640 1.794 0.000 0.248 165 D C 0.338 176.992 176.300 0.590 0.000 1.170 165 D CA 0.036 54.394 54.000 0.598 0.000 0.977 165 D CB 0.784 41.720 40.800 0.228 0.000 1.120 165 D HN 0.769 nan 8.370 nan 0.000 0.481 166 D N -0.057 120.702 120.400 0.599 0.000 2.342 166 D HA 0.031 5.748 4.640 1.794 0.000 0.221 166 D C 0.212 176.798 176.300 0.477 0.000 1.101 166 D CA -0.435 53.932 54.000 0.612 0.000 0.837 166 D CB -0.635 40.640 40.800 0.790 0.000 0.938 166 D HN 0.307 nan 8.370 nan 0.000 0.508 167 L N 0.643 122.131 121.223 0.442 0.000 2.513 167 L HA 0.178 5.594 4.340 1.794 0.000 0.272 167 L C 0.199 177.450 176.870 0.636 0.000 1.187 167 L CA 0.208 55.330 54.840 0.469 0.000 0.895 167 L CB 0.450 42.751 42.059 0.404 0.000 1.147 167 L HN -0.060 nan 8.230 nan 0.000 0.483 168 L N 5.428 126.920 121.223 0.448 0.000 2.370 168 L HA 0.528 5.944 4.340 1.794 0.000 0.266 168 L C -2.362 174.431 176.870 -0.128 0.000 1.002 168 L CA -2.081 52.915 54.840 0.260 0.000 0.818 168 L CB 2.227 44.425 42.059 0.231 0.000 1.325 168 L HN 0.318 nan 8.230 nan 0.000 0.418 169 P HA 0.131 nan 4.420 nan 0.000 0.271 169 P C -0.896 176.102 177.300 -0.503 0.000 1.226 169 P CA -0.095 62.512 63.100 -0.822 0.000 0.765 169 P CB 0.775 31.909 31.700 -0.943 0.000 0.835 170 T N 0.404 114.718 114.554 -0.400 0.000 2.906 170 T HA 0.686 6.113 4.350 1.794 0.000 0.295 170 T C -1.114 173.435 174.700 -0.251 0.000 1.075 170 T CA -1.003 60.935 62.100 -0.271 0.000 1.005 170 T CB 1.986 70.771 68.868 -0.139 0.000 1.136 170 T HN 0.231 nan 8.240 nan 0.000 0.498 171 K N 0.683 120.954 120.400 -0.214 0.000 2.535 171 K HA 0.400 5.797 4.320 1.794 0.000 0.250 171 K C -0.994 175.527 176.600 -0.131 0.000 0.948 171 K CA -0.524 55.662 56.287 -0.169 0.000 0.796 171 K CB 0.979 33.364 32.500 -0.192 0.000 1.216 171 K HN 0.752 nan 8.250 nan 0.000 0.432 172 D N 3.224 123.567 120.400 -0.095 0.000 2.751 172 D HA -0.201 5.515 4.640 1.794 0.000 0.233 172 D C 0.639 176.894 176.300 -0.075 0.000 1.149 172 D CA 1.899 55.853 54.000 -0.077 0.000 0.682 172 D CB -1.166 39.587 40.800 -0.079 0.000 1.068 172 D HN 1.101 nan 8.370 nan 0.000 0.429 173 G N -1.243 107.514 108.800 -0.071 0.000 2.184 173 G HA2 -0.344 4.692 3.960 1.794 0.000 0.264 173 G HA3 -0.344 4.692 3.960 1.794 0.000 0.264 173 G C 0.233 175.095 174.900 -0.064 0.000 0.975 173 G CA 0.727 45.795 45.100 -0.054 0.000 0.642 173 G HN 0.374 nan 8.290 nan 0.000 0.536 174 K N 0.102 120.438 120.400 -0.106 0.000 2.203 174 K HA 0.605 6.001 4.320 1.794 0.000 0.251 174 K C 0.717 177.214 176.600 -0.171 0.000 0.944 174 K CA -0.974 55.229 56.287 -0.140 0.000 0.829 174 K CB 1.815 34.203 32.500 -0.187 0.000 1.125 174 K HN 0.199 nan 8.250 nan 0.000 0.430 175 L N 2.054 123.183 121.223 -0.156 0.000 2.525 175 L HA -0.058 5.358 4.340 1.794 0.000 0.278 175 L C 1.675 178.376 176.870 -0.282 0.000 1.218 175 L CA -0.210 54.531 54.840 -0.166 0.000 0.878 175 L CB 0.212 42.241 42.059 -0.049 0.000 1.127 175 L HN 0.376 nan 8.230 nan 0.000 0.492 176 V N 3.024 122.664 119.914 -0.457 0.000 2.535 176 V HA -0.120 5.076 4.120 1.794 0.000 0.246 176 V C 0.987 176.725 176.094 -0.593 0.000 1.045 176 V CA 1.290 63.184 62.300 -0.676 0.000 1.058 176 V CB -0.386 30.765 31.823 -1.119 0.000 0.689 176 V HN 0.482 nan 8.190 nan 0.000 0.461 177 F N -1.201 118.653 119.950 -0.160 0.000 2.589 177 F HA 0.438 6.036 4.527 1.786 0.000 0.207 177 F C 0.614 176.410 175.800 -0.006 0.000 1.028 177 F CA -1.047 56.887 58.000 -0.110 0.000 1.009 177 F CB -0.614 38.268 39.000 -0.197 0.000 2.173 177 F HN -0.311 nan 8.300 nan 0.000 0.637 178 V N 1.885 121.909 119.914 0.184 0.000 2.872 178 V HA 0.185 5.381 4.120 1.794 0.000 0.307 178 V C -0.303 175.776 176.094 -0.024 0.000 1.072 178 V CA 0.074 62.360 62.300 -0.024 0.000 1.148 178 V CB 0.022 31.765 31.823 -0.133 0.000 0.954 178 V HN 0.729 nan 8.190 nan 0.000 0.490 179 H N 2.792 121.769 119.070 -0.154 0.000 3.008 179 H HA 0.510 6.138 4.556 1.788 0.000 0.354 179 H C -0.764 174.414 175.328 -0.249 0.000 1.252 179 H CA -0.736 55.183 56.048 -0.216 0.000 1.117 179 H CB 1.525 31.177 29.762 -0.183 0.000 1.857 179 H HN 0.550 nan 8.280 nan 0.000 0.547 180 S N -0.679 114.893 115.700 -0.214 0.000 2.616 180 S HA 0.467 6.013 4.470 1.794 0.000 0.277 180 S C 1.337 175.891 174.600 -0.076 0.000 1.234 180 S CA 0.064 58.136 58.200 -0.215 0.000 1.028 180 S CB 0.847 63.900 63.200 -0.244 0.000 0.988 180 S HN 0.784 nan 8.310 nan 0.000 0.522 181 A N 2.721 125.503 122.820 -0.062 0.000 2.024 181 A HA -0.033 5.364 4.320 1.794 0.000 0.220 181 A C 1.223 178.794 177.584 -0.022 0.000 1.164 181 A CA 1.238 53.269 52.037 -0.011 0.000 0.643 181 A CB -0.533 18.462 19.000 -0.008 0.000 0.806 181 A HN 0.752 nan 8.150 nan 0.000 0.451 182 Q N 0.372 120.144 119.800 -0.046 0.000 2.361 182 Q HA 0.468 5.885 4.340 1.794 0.000 0.250 182 Q C 0.985 176.916 176.000 -0.115 0.000 1.023 182 Q CA 0.378 56.150 55.803 -0.051 0.000 0.915 182 Q CB 0.600 29.325 28.738 -0.023 0.000 1.238 182 Q HN 0.242 nan 8.270 nan 0.000 0.451 183 G N 3.540 112.280 108.800 -0.099 0.000 2.535 183 G HA2 -0.220 4.817 3.960 1.794 0.000 0.218 183 G HA3 -0.220 4.817 3.960 1.794 0.000 0.218 183 G C 0.677 175.446 174.900 -0.217 0.000 1.122 183 G CA 0.675 45.687 45.100 -0.147 0.000 0.769 183 G HN 0.763 nan 8.290 nan 0.000 0.549 184 N N -0.008 118.595 118.700 -0.161 0.000 2.214 184 N HA 0.061 5.877 4.740 1.794 0.000 0.214 184 N C 0.013 175.430 175.510 -0.155 0.000 1.132 184 N CA -0.203 52.801 53.050 -0.076 0.000 0.856 184 N CB 0.355 38.873 38.487 0.052 0.000 1.020 184 N HN 0.432 nan 8.380 nan 0.000 0.509 185 E N -0.182 119.770 120.200 -0.414 0.000 2.166 185 E HA 0.281 5.707 4.350 1.794 0.000 0.275 185 E C -0.881 175.368 176.600 -0.584 0.000 0.941 185 E CA -0.595 55.664 56.400 -0.236 0.000 0.784 185 E CB 0.766 30.425 29.700 -0.068 0.000 1.115 185 E HN 0.056 nan 8.360 nan 0.000 0.399 186 F N 3.285 123.276 119.950 0.068 0.000 2.767 186 F HA 0.114 5.640 4.527 1.665 0.000 0.323 186 F C 1.460 177.204 175.800 -0.094 0.000 1.091 186 F CA -0.771 57.250 58.000 0.036 0.000 1.192 186 F CB 0.123 39.257 39.000 0.223 0.000 1.056 186 F HN 0.643 nan 8.300 nan 0.000 0.571 187 W N 1.199 122.329 121.300 -0.283 0.000 2.338 187 W HA -0.217 5.427 4.660 1.639 0.000 0.304 187 W C 1.900 178.308 176.519 -0.185 0.000 1.212 187 W CA 1.636 58.623 57.345 -0.596 0.000 1.264 187 W CB -1.563 27.254 29.460 -1.071 0.000 1.142 187 W HN 0.162 nan 8.180 nan 0.000 0.512 188 S N 1.730 116.640 115.700 -1.317 0.000 2.383 188 S HA 0.008 5.554 4.470 1.794 0.000 0.227 188 S C 2.255 176.556 174.600 -0.498 0.000 1.026 188 S CA 1.469 58.935 58.200 -1.222 0.000 0.981 188 S CB -1.037 61.258 63.200 -1.509 0.000 0.818 188 S HN 0.337 nan 8.310 nan 0.000 0.472 189 A N 2.122 124.771 122.820 -0.285 0.000 1.908 189 A HA 0.072 5.469 4.320 1.794 0.000 0.218 189 A C 2.314 179.956 177.584 0.096 0.000 1.181 189 A CA 1.574 53.608 52.037 -0.004 0.000 0.627 189 A CB -0.895 18.196 19.000 0.152 0.000 0.818 189 A HN 0.544 nan 8.150 nan 0.000 0.445 190 L N -1.248 120.049 121.223 0.124 0.000 2.109 190 L HA -0.113 5.304 4.340 1.794 0.000 0.207 190 L C 2.500 179.274 176.870 -0.160 0.000 1.086 190 L CA 0.887 55.874 54.840 0.244 0.000 0.760 190 L CB -0.476 41.908 42.059 0.541 0.000 0.910 190 L HN 0.457 nan 8.230 nan 0.000 0.437 191 L N 0.222 121.094 121.223 -0.586 0.000 2.017 191 L HA -0.226 5.190 4.340 1.794 0.000 0.208 191 L C 2.474 179.127 176.870 -0.361 0.000 1.073 191 L CA 1.861 56.114 54.840 -0.979 0.000 0.745 191 L CB -0.672 41.011 42.059 -0.626 0.000 0.894 191 L HN 0.305 nan 8.230 nan 0.000 0.432 192 E N -0.446 119.630 120.200 -0.207 0.000 2.118 192 E HA -0.321 5.105 4.350 1.794 0.000 0.195 192 E C 2.264 178.842 176.600 -0.036 0.000 0.992 192 E CA 1.602 57.951 56.400 -0.085 0.000 0.804 192 E CB -0.145 29.538 29.700 -0.029 0.000 0.741 192 E HN 0.548 nan 8.360 nan 0.000 0.458 193 K N 0.000 120.436 120.400 0.060 0.000 2.057 193 K HA -0.144 5.252 4.320 1.794 0.000 0.207 193 K C 2.076 178.649 176.600 -0.045 0.000 1.049 193 K CA 1.134 57.475 56.287 0.091 0.000 0.931 193 K CB -0.192 32.559 32.500 0.418 0.000 0.714 193 K HN 0.158 nan 8.250 nan 0.000 0.440 194 A N 0.285 123.104 122.820 -0.001 0.000 1.908 194 A HA -0.208 5.189 4.320 1.794 0.000 0.218 194 A C 2.047 179.555 177.584 -0.127 0.000 1.181 194 A CA 1.414 53.448 52.037 -0.005 0.000 0.627 194 A CB -0.867 18.214 19.000 0.135 0.000 0.818 194 A HN 0.558 nan 8.150 nan 0.000 0.445 195 Y N 0.355 120.530 120.300 -0.208 0.000 2.200 195 Y HA -0.047 5.576 4.550 1.789 0.000 0.290 195 Y C 2.707 178.436 175.900 -0.286 0.000 1.137 195 Y CA 1.042 59.013 58.100 -0.214 0.000 1.163 195 Y CB -0.403 37.958 38.460 -0.166 0.000 0.988 195 Y HN 0.329 nan 8.280 nan 0.000 0.518 196 A N 0.353 123.041 122.820 -0.220 0.000 1.883 196 A HA -0.282 5.114 4.320 1.794 0.000 0.217 196 A C 2.277 179.524 177.584 -0.562 0.000 1.186 196 A CA 2.115 53.931 52.037 -0.368 0.000 0.624 196 A CB -0.828 17.730 19.000 -0.736 0.000 0.822 196 A HN 0.523 nan 8.150 nan 0.000 0.444 197 K N 0.109 119.929 120.400 -0.966 0.000 2.009 197 K HA -0.161 5.236 4.320 1.794 0.000 0.210 197 K C 1.887 178.190 176.600 -0.496 0.000 1.049 197 K CA 2.229 57.727 56.287 -1.316 0.000 0.929 197 K CB -0.502 31.414 32.500 -0.974 0.000 0.714 197 K HN 0.469 nan 8.250 nan 0.000 0.440 198 V N -0.544 119.109 119.914 -0.435 0.000 2.594 198 V HA -0.144 5.052 4.120 1.794 0.000 0.253 198 V C 1.343 177.281 176.094 -0.259 0.000 1.069 198 V CA 1.894 63.950 62.300 -0.406 0.000 1.082 198 V CB -0.615 30.801 31.823 -0.678 0.000 0.680 198 V HN 0.320 nan 8.190 nan 0.000 0.469 199 N N 0.456 118.992 118.700 -0.274 0.000 2.336 199 N HA 0.231 6.047 4.740 1.794 0.000 0.189 199 N C 1.555 177.061 175.510 -0.008 0.000 1.113 199 N CA 1.069 54.041 53.050 -0.131 0.000 0.858 199 N CB 1.225 39.651 38.487 -0.102 0.000 0.970 199 N HN 0.761 nan 8.380 nan 0.000 0.471 200 G N 0.734 109.543 108.800 0.015 0.000 2.313 200 G HA2 -0.255 4.782 3.960 1.794 0.000 0.215 200 G HA3 -0.255 4.782 3.960 1.794 0.000 0.215 200 G C 0.043 175.154 174.900 0.352 0.000 1.023 200 G CA 0.305 45.500 45.100 0.158 0.000 0.626 200 G HN 0.629 nan 8.290 nan 0.000 0.503 201 S N -1.818 114.074 115.700 0.319 0.000 2.611 201 S HA 0.583 6.129 4.470 1.794 0.000 0.270 201 S C 0.264 175.041 174.600 0.295 0.000 1.131 201 S CA 0.118 58.594 58.200 0.460 0.000 0.826 201 S CB 0.583 64.060 63.200 0.461 0.000 1.095 201 S HN 0.464 nan 8.310 nan 0.000 0.461 202 Y N 0.862 121.324 120.300 0.270 0.000 2.165 202 Y HA -0.081 5.540 4.550 1.785 0.000 0.286 202 Y C 2.702 178.589 175.900 -0.022 0.000 1.155 202 Y CA 2.153 60.246 58.100 -0.012 0.000 1.164 202 Y CB -0.121 38.137 38.460 -0.336 0.000 0.978 202 Y HN 0.942 nan 8.280 nan 0.000 0.513 203 E N 0.174 120.502 120.200 0.214 0.000 2.153 203 E HA -0.225 5.202 4.350 1.794 0.000 0.194 203 E C 2.245 178.998 176.600 0.255 0.000 0.988 203 E CA 0.821 57.288 56.400 0.112 0.000 0.811 203 E CB -0.202 29.420 29.700 -0.129 0.000 0.746 203 E HN 0.441 nan 8.360 nan 0.000 0.466 204 A N 0.743 123.786 122.820 0.372 0.000 2.076 204 A HA -0.145 5.251 4.320 1.794 0.000 0.220 204 A C 1.987 179.743 177.584 0.285 0.000 1.160 204 A CA 0.960 53.194 52.037 0.329 0.000 0.653 204 A CB -0.471 18.672 19.000 0.238 0.000 0.801 204 A HN 0.332 nan 8.150 nan 0.000 0.455 205 L N -0.248 121.146 121.223 0.285 0.000 2.554 205 L HA 0.050 5.467 4.340 1.794 0.000 0.226 205 L C 0.397 177.553 176.870 0.477 0.000 1.137 205 L CA -0.148 54.940 54.840 0.413 0.000 0.863 205 L CB -0.173 42.002 42.059 0.194 0.000 0.985 205 L HN 0.121 nan 8.230 nan 0.000 0.451 206 S N 1.046 116.925 115.700 0.298 0.000 2.455 206 S HA 0.472 6.018 4.470 1.794 0.000 0.278 206 S C 0.618 175.362 174.600 0.239 0.000 1.216 206 S CA 0.076 58.428 58.200 0.254 0.000 1.055 206 S CB 0.636 63.920 63.200 0.139 0.000 0.939 206 S HN 0.520 nan 8.310 nan 0.000 0.494 207 G N 2.284 111.257 108.800 0.287 0.000 3.439 207 G HA2 0.327 5.364 3.960 1.794 0.000 0.684 207 G HA3 0.327 5.364 3.960 1.794 0.000 0.684 207 G C -0.159 174.577 174.900 -0.274 0.000 1.005 207 G CA -0.508 44.632 45.100 0.067 0.000 0.837 207 G HN 1.134 nan 8.290 nan 0.000 0.470 208 G N -0.741 107.615 108.800 -0.739 0.000 2.554 208 G HA2 0.700 5.736 3.960 1.794 0.000 0.306 208 G HA3 0.700 5.736 3.960 1.794 0.000 0.306 208 G C -0.805 173.433 174.900 -1.104 0.000 1.320 208 G CA 0.368 44.509 45.100 -1.599 0.000 0.800 208 G HN 2.008 nan 8.290 nan 0.000 0.481 209 C N 0.793 119.465 119.300 -1.047 0.000 2.301 209 C HA 0.644 6.181 4.460 1.794 0.000 0.323 209 C C 2.052 176.907 174.990 -0.226 0.000 1.265 209 C CA 0.432 59.174 59.018 -0.460 0.000 1.503 209 C CB -0.008 27.504 27.740 -0.380 0.000 2.195 209 C HN 0.820 nan 8.230 nan 0.000 0.477 210 T N 2.806 117.275 114.554 -0.142 0.000 2.685 210 T HA -0.165 5.261 4.350 1.794 0.000 0.268 210 T C 1.961 176.296 174.700 -0.609 0.000 1.034 210 T CA 2.338 64.257 62.100 -0.302 0.000 1.149 210 T CB -0.116 68.503 68.868 -0.415 0.000 0.860 210 T HN 0.797 nan 8.240 nan 0.000 0.449 211 S N 0.912 116.367 115.700 -0.408 0.000 2.400 211 S HA -0.134 5.412 4.470 1.794 0.000 0.232 211 S C 2.094 176.673 174.600 -0.034 0.000 1.025 211 S CA 1.047 59.148 58.200 -0.166 0.000 0.993 211 S CB -0.292 62.908 63.200 0.001 0.000 0.808 211 S HN 0.602 nan 8.310 nan 0.000 0.478 212 E N 1.076 121.231 120.200 -0.076 0.000 2.051 212 E HA -0.125 5.301 4.350 1.794 0.000 0.192 212 E C 2.417 179.050 176.600 0.055 0.000 0.991 212 E CA 1.084 57.475 56.400 -0.015 0.000 0.799 212 E CB -0.255 29.389 29.700 -0.094 0.000 0.748 212 E HN 0.520 nan 8.360 nan 0.000 0.449 213 A N 1.087 123.954 122.820 0.080 0.000 1.902 213 A HA -0.175 5.222 4.320 1.794 0.000 0.217 213 A C 1.895 179.405 177.584 -0.124 0.000 1.181 213 A CA 1.084 53.034 52.037 -0.145 0.000 0.623 213 A CB -0.667 18.203 19.000 -0.217 0.000 0.818 213 A HN 0.141 nan 8.150 nan 0.000 0.443 214 F N 0.415 120.366 119.950 0.001 0.000 2.065 214 F HA -0.182 5.419 4.527 1.791 0.000 0.298 214 F C 2.404 178.239 175.800 0.059 0.000 1.112 214 F CA 1.526 59.579 58.000 0.087 0.000 1.212 214 F CB -1.272 37.781 39.000 0.089 0.000 0.975 214 F HN 0.377 nan 8.300 nan 0.000 0.476 215 E N -0.188 120.154 120.200 0.237 0.000 2.077 215 E HA -0.208 5.218 4.350 1.794 0.000 0.193 215 E C 1.718 178.394 176.600 0.126 0.000 0.989 215 E CA 1.447 57.929 56.400 0.137 0.000 0.800 215 E CB -0.226 29.549 29.700 0.126 0.000 0.746 215 E HN 0.289 nan 8.360 nan 0.000 0.452 216 D N -0.323 120.102 120.400 0.041 0.000 2.309 216 D HA -0.119 5.597 4.640 1.794 0.000 0.212 216 D C 0.958 177.278 176.300 0.033 0.000 0.968 216 D CA 0.813 54.795 54.000 -0.030 0.000 0.882 216 D CB -0.012 40.725 40.800 -0.106 0.000 0.918 216 D HN 0.167 nan 8.370 nan 0.000 0.503 217 F N -0.387 119.711 119.950 0.247 0.000 2.749 217 F HA 0.150 5.758 4.527 1.801 0.000 0.300 217 F C 2.009 178.028 175.800 0.364 0.000 1.103 217 F CA 0.400 58.573 58.000 0.289 0.000 1.342 217 F CB -0.029 39.104 39.000 0.222 0.000 1.098 217 F HN -0.022 nan 8.300 nan 0.000 0.586 218 T N -6.097 108.678 114.554 0.368 0.000 3.100 218 T HA 0.338 5.765 4.350 1.794 0.000 0.255 218 T C 1.675 176.362 174.700 -0.022 0.000 0.893 218 T CA 0.549 62.828 62.100 0.297 0.000 0.882 218 T CB 0.117 69.072 68.868 0.145 0.000 1.266 218 T HN 0.206 nan 8.240 nan 0.000 0.528 219 G N 1.481 109.986 108.800 -0.493 0.000 2.168 219 G HA2 -0.011 5.025 3.960 1.794 0.000 0.257 219 G HA3 -0.011 5.025 3.960 1.794 0.000 0.257 219 G C 0.573 175.131 174.900 -0.569 0.000 0.997 219 G CA 0.291 44.624 45.100 -1.279 0.000 0.708 219 G HN 1.097 nan 8.290 nan 0.000 0.520 220 G N -1.591 107.069 108.800 -0.233 0.000 2.535 220 G HA2 0.614 5.651 3.960 1.794 0.000 0.282 220 G HA3 0.614 5.651 3.960 1.794 0.000 0.282 220 G C -0.026 174.840 174.900 -0.057 0.000 1.350 220 G CA 0.011 45.044 45.100 -0.112 0.000 1.039 220 G HN 0.923 nan 8.290 nan 0.000 0.509 221 V N 0.773 120.675 119.914 -0.020 0.000 2.370 221 V HA 0.440 5.636 4.120 1.794 0.000 0.279 221 V C 0.479 176.604 176.094 0.051 0.000 1.029 221 V CA -0.552 61.755 62.300 0.012 0.000 0.870 221 V CB 0.733 32.559 31.823 0.004 0.000 0.984 221 V HN 0.945 nan 8.190 nan 0.000 0.451 222 T N 2.083 116.687 114.554 0.084 0.000 2.867 222 T HA 0.791 6.217 4.350 1.794 0.000 0.282 222 T C -0.568 174.205 174.700 0.121 0.000 1.000 222 T CA -0.776 61.407 62.100 0.139 0.000 1.042 222 T CB 1.856 70.835 68.868 0.186 0.000 0.973 222 T HN 0.868 nan 8.240 nan 0.000 0.465 223 E N 2.219 122.503 120.200 0.141 0.000 2.393 223 E HA 0.576 6.002 4.350 1.794 0.000 0.273 223 E C -1.264 175.427 176.600 0.153 0.000 0.918 223 E CA -1.257 55.178 56.400 0.060 0.000 0.773 223 E CB 2.020 31.669 29.700 -0.085 0.000 1.275 223 E HN 0.869 nan 8.360 nan 0.000 0.451 224 W N 1.428 122.633 121.300 -0.159 0.000 2.975 224 W HA 0.629 6.365 4.660 1.794 0.000 0.342 224 W C -2.161 174.193 176.519 -0.276 0.000 1.168 224 W CA -1.213 56.094 57.345 -0.064 0.000 1.141 224 W CB 0.471 29.937 29.460 0.010 0.000 1.445 224 W HN 0.572 nan 8.180 nan 0.000 0.560 225 Y N 1.280 121.603 120.300 0.039 0.000 2.442 225 Y HA 0.176 5.802 4.550 1.793 0.000 0.344 225 Y C -0.099 175.790 175.900 -0.018 0.000 0.976 225 Y CA -0.761 57.230 58.100 -0.182 0.000 1.040 225 Y CB 1.744 40.202 38.460 -0.004 0.000 1.228 225 Y HN 0.296 nan 8.280 nan 0.000 0.451 226 D N 3.556 123.897 120.400 -0.098 0.000 2.365 226 D HA 0.145 5.862 4.640 1.794 0.000 0.237 226 D C 0.553 176.919 176.300 0.110 0.000 1.190 226 D CA 0.202 54.277 54.000 0.124 0.000 0.867 226 D CB 0.989 41.798 40.800 0.015 0.000 1.050 226 D HN 0.686 nan 8.370 nan 0.000 0.491 227 L N 2.843 124.135 121.223 0.115 0.000 2.362 227 L HA -0.134 5.283 4.340 1.794 0.000 0.219 227 L C 1.680 178.540 176.870 -0.017 0.000 1.134 227 L CA 0.689 55.539 54.840 0.017 0.000 0.807 227 L CB -0.052 41.947 42.059 -0.101 0.000 0.927 227 L HN 0.357 nan 8.230 nan 0.000 0.447 228 Q N 0.033 119.841 119.800 0.012 0.000 2.451 228 Q HA -0.002 5.414 4.340 1.794 0.000 0.206 228 Q C 0.476 176.483 176.000 0.012 0.000 0.947 228 Q CA 0.810 56.615 55.803 0.002 0.000 0.937 228 Q CB 0.284 29.030 28.738 0.012 0.000 1.025 228 Q HN 0.275 nan 8.270 nan 0.000 0.511 229 K N -0.289 120.124 120.400 0.022 0.000 3.239 229 K HA 0.437 5.833 4.320 1.794 0.000 0.204 229 K C -0.982 175.639 176.600 0.034 0.000 1.126 229 K CA -0.322 55.977 56.287 0.019 0.000 0.948 229 K CB 1.190 33.694 32.500 0.007 0.000 0.818 229 K HN -0.018 nan 8.250 nan 0.000 0.480 230 A N 2.713 125.562 122.820 0.047 0.000 2.440 230 A HA 0.289 5.685 4.320 1.794 0.000 0.251 230 A C -1.853 175.784 177.584 0.088 0.000 1.089 230 A CA -0.943 51.145 52.037 0.085 0.000 0.779 230 A CB -0.349 18.703 19.000 0.086 0.000 1.022 230 A HN 0.159 nan 8.150 nan 0.000 0.492 231 P HA 0.055 nan 4.420 nan 0.000 0.269 231 P C 0.912 178.264 177.300 0.086 0.000 1.215 231 P CA 0.229 63.380 63.100 0.084 0.000 0.780 231 P CB 0.659 32.417 31.700 0.096 0.000 0.898 232 S N 0.275 116.015 115.700 0.068 0.000 2.442 232 S HA -0.170 5.377 4.470 1.794 0.000 0.236 232 S C 0.972 175.613 174.600 0.069 0.000 1.007 232 S CA 1.200 59.443 58.200 0.072 0.000 0.965 232 S CB -0.737 62.492 63.200 0.048 0.000 0.773 232 S HN 0.642 nan 8.310 nan 0.000 0.504 233 D N 0.551 120.978 120.400 0.045 0.000 2.388 233 D HA 0.145 5.861 4.640 1.794 0.000 0.221 233 D C 1.390 177.679 176.300 -0.018 0.000 1.133 233 D CA -0.380 53.629 54.000 0.015 0.000 0.831 233 D CB -0.171 40.630 40.800 0.001 0.000 0.962 233 D HN 0.330 nan 8.370 nan 0.000 0.502 234 L N 0.142 121.377 121.223 0.019 0.000 2.043 234 L HA -0.172 5.245 4.340 1.794 0.000 0.212 234 L C 2.064 178.843 176.870 -0.153 0.000 1.075 234 L CA 1.649 56.466 54.840 -0.038 0.000 0.752 234 L CB -0.974 41.164 42.059 0.131 0.000 0.891 234 L HN 0.151 nan 8.230 nan 0.000 0.432 235 Y N -0.664 119.363 120.300 -0.455 0.000 2.207 235 Y HA -0.301 5.325 4.550 1.794 0.000 0.287 235 Y C 2.567 178.230 175.900 -0.396 0.000 1.156 235 Y CA 1.809 59.458 58.100 -0.753 0.000 1.182 235 Y CB 0.091 37.955 38.460 -0.995 0.000 0.979 235 Y HN 0.317 nan 8.280 nan 0.000 0.521 236 Q N 0.175 119.845 119.800 -0.216 0.000 2.119 236 Q HA -0.159 5.257 4.340 1.794 0.000 0.201 236 Q C 2.393 178.260 176.000 -0.223 0.000 0.972 236 Q CA 1.706 57.385 55.803 -0.206 0.000 0.847 236 Q CB -0.329 28.352 28.738 -0.095 0.000 0.903 236 Q HN 0.626 nan 8.270 nan 0.000 0.433 237 I N 0.440 120.892 120.570 -0.197 0.000 2.163 237 I HA -0.307 4.940 4.170 1.794 0.000 0.243 237 I C 2.262 178.243 176.117 -0.227 0.000 1.085 237 I CA 1.124 62.317 61.300 -0.179 0.000 1.347 237 I CB -0.337 37.549 38.000 -0.190 0.000 1.044 237 I HN 0.127 nan 8.210 nan 0.000 0.408 238 I N 0.363 120.742 120.570 -0.318 0.000 2.179 238 I HA -0.306 4.940 4.170 1.794 0.000 0.242 238 I C 2.500 178.397 176.117 -0.367 0.000 1.088 238 I CA 1.452 62.547 61.300 -0.342 0.000 1.357 238 I CB -0.295 37.456 38.000 -0.415 0.000 1.051 238 I HN 0.185 nan 8.210 nan 0.000 0.409 239 L N 0.575 121.510 121.223 -0.481 0.000 2.013 239 L HA -0.289 5.128 4.340 1.794 0.000 0.212 239 L C 2.652 179.382 176.870 -0.234 0.000 1.073 239 L CA 1.673 56.281 54.840 -0.387 0.000 0.753 239 L CB -0.585 41.231 42.059 -0.405 0.000 0.890 239 L HN 0.231 nan 8.230 nan 0.000 0.432 240 K N -0.021 120.260 120.400 -0.198 0.000 2.026 240 K HA -0.202 5.195 4.320 1.794 0.000 0.208 240 K C 2.134 178.662 176.600 -0.119 0.000 1.048 240 K CA 1.410 57.617 56.287 -0.133 0.000 0.929 240 K CB -0.127 32.309 32.500 -0.107 0.000 0.713 240 K HN 0.280 nan 8.250 nan 0.000 0.439 241 A N 1.215 123.957 122.820 -0.130 0.000 1.877 241 A HA -0.142 5.254 4.320 1.794 0.000 0.216 241 A C 2.140 179.649 177.584 -0.126 0.000 1.186 241 A CA 1.430 53.400 52.037 -0.112 0.000 0.620 241 A CB -0.707 18.230 19.000 -0.104 0.000 0.822 241 A HN 0.327 nan 8.150 nan 0.000 0.443 242 L N -0.782 120.350 121.223 -0.152 0.000 2.042 242 L HA -0.234 5.182 4.340 1.794 0.000 0.210 242 L C 2.686 179.486 176.870 -0.117 0.000 1.076 242 L CA 1.862 56.615 54.840 -0.146 0.000 0.749 242 L CB -0.496 41.460 42.059 -0.171 0.000 0.893 242 L HN 0.568 nan 8.230 nan 0.000 0.432 243 E N 0.812 120.945 120.200 -0.113 0.000 2.085 243 E HA -0.242 5.185 4.350 1.794 0.000 0.194 243 E C 2.168 178.723 176.600 -0.074 0.000 0.994 243 E CA 1.572 57.920 56.400 -0.087 0.000 0.801 243 E CB -0.038 29.612 29.700 -0.084 0.000 0.743 243 E HN 0.292 nan 8.360 nan 0.000 0.453 244 R N -1.241 119.213 120.500 -0.077 0.000 2.276 244 R HA 0.147 5.563 4.340 1.794 0.000 0.203 244 R C 1.259 177.517 176.300 -0.070 0.000 1.017 244 R CA 0.635 56.696 56.100 -0.066 0.000 1.010 244 R CB 0.087 30.350 30.300 -0.062 0.000 0.900 244 R HN 0.358 nan 8.270 nan 0.000 0.469 245 G N 0.652 109.401 108.800 -0.084 0.000 2.132 245 G HA2 -0.265 4.771 3.960 1.794 0.000 0.234 245 G HA3 -0.265 4.771 3.960 1.794 0.000 0.234 245 G C 0.054 174.886 174.900 -0.112 0.000 0.989 245 G CA 0.095 45.140 45.100 -0.092 0.000 0.676 245 G HN 0.290 nan 8.290 nan 0.000 0.522 246 S N -0.348 115.280 115.700 -0.120 0.000 2.580 246 S HA 0.498 6.044 4.470 1.794 0.000 0.266 246 S C 0.788 175.251 174.600 -0.229 0.000 1.354 246 S CA 0.023 58.131 58.200 -0.153 0.000 1.008 246 S CB 0.723 63.849 63.200 -0.122 0.000 0.898 246 S HN 0.474 nan 8.310 nan 0.000 0.555 247 L N 2.100 123.094 121.223 -0.381 0.000 2.295 247 L HA 0.545 5.962 4.340 1.794 0.000 0.285 247 L C -1.092 175.402 176.870 -0.627 0.000 1.035 247 L CA -0.674 53.782 54.840 -0.641 0.000 0.806 247 L CB 0.617 41.963 42.059 -1.188 0.000 1.214 247 L HN 0.354 nan 8.230 nan 0.000 0.426 248 L N 2.415 123.476 121.223 -0.271 0.000 2.408 248 L HA 0.884 6.301 4.340 1.794 0.000 0.268 248 L C 0.182 177.219 176.870 0.278 0.000 0.986 248 L CA -0.085 54.778 54.840 0.038 0.000 0.820 248 L CB 2.108 44.147 42.059 -0.034 0.000 1.303 248 L HN 0.631 nan 8.230 nan 0.000 0.411 249 G N 0.221 109.264 108.800 0.404 0.000 2.660 249 G HA2 0.729 5.766 3.960 1.794 0.000 0.294 249 G HA3 0.729 5.766 3.960 1.794 0.000 0.294 249 G C -1.319 173.706 174.900 0.209 0.000 1.369 249 G CA -0.582 44.690 45.100 0.286 0.000 0.912 249 G HN 0.900 nan 8.290 nan 0.000 0.479 250 C N -0.423 118.975 119.300 0.164 0.000 3.171 250 C HA 1.000 6.537 4.460 1.794 0.000 0.308 250 C C -0.007 175.182 174.990 0.331 0.000 1.334 250 C CA -0.567 58.568 59.018 0.194 0.000 1.473 250 C CB 1.147 28.919 27.740 0.053 0.000 1.866 250 C HN 1.536 nan 8.230 nan 0.000 0.465 251 S N 0.024 115.981 115.700 0.429 0.000 2.596 251 S HA 0.811 6.357 4.470 1.794 0.000 0.270 251 S C -1.416 173.369 174.600 0.309 0.000 1.155 251 S CA -0.698 57.761 58.200 0.431 0.000 0.827 251 S CB 0.915 64.246 63.200 0.219 0.000 1.130 251 S HN 0.880 nan 8.310 nan 0.000 0.467 252 I N 2.100 122.721 120.570 0.086 0.000 2.389 252 I HA 0.384 5.630 4.170 1.794 0.000 0.288 252 I C -0.179 175.923 176.117 -0.024 0.000 0.999 252 I CA -0.630 60.610 61.300 -0.099 0.000 1.129 252 I CB 1.552 39.368 38.000 -0.306 0.000 1.288 252 I HN 0.713 nan 8.210 nan 0.000 0.444 253 N N 6.442 125.129 118.700 -0.021 0.000 2.492 253 N HA 0.212 6.028 4.740 1.794 0.000 0.262 253 N C -0.568 174.929 175.510 -0.021 0.000 1.202 253 N CA 0.106 53.147 53.050 -0.015 0.000 0.926 253 N CB 0.694 39.172 38.487 -0.014 0.000 1.078 253 N HN 0.451 nan 8.380 nan 0.000 0.454 254 I N 2.842 123.404 120.570 -0.013 0.000 2.294 254 I HA 0.034 5.280 4.170 1.794 0.000 0.295 254 I C 0.922 177.031 176.117 -0.013 0.000 1.098 254 I CA -0.106 61.186 61.300 -0.014 0.000 1.277 254 I CB 0.494 38.491 38.000 -0.006 0.000 1.434 254 I HN 0.567 nan 8.210 nan 0.000 0.498 255 S N 2.969 118.661 115.700 -0.013 0.000 2.439 255 S HA -0.094 5.452 4.470 1.794 0.000 0.224 255 S C 1.558 176.155 174.600 -0.005 0.000 1.029 255 S CA 0.467 58.662 58.200 -0.008 0.000 0.946 255 S CB 0.046 63.243 63.200 -0.005 0.000 0.797 255 S HN 0.670 nan 8.310 nan 0.000 0.504 256 D N 0.062 120.459 120.400 -0.005 0.000 2.144 256 D HA 0.110 5.826 4.640 1.794 0.000 0.207 256 D C 1.324 177.622 176.300 -0.003 0.000 0.970 256 D CA 0.769 54.767 54.000 -0.002 0.000 0.853 256 D CB 0.373 41.173 40.800 -0.000 0.000 1.007 256 D HN 0.266 nan 8.370 nan 0.000 0.469 257 I N -1.450 119.116 120.570 -0.006 0.000 5.382 257 I HA -0.099 5.147 4.170 1.794 0.000 0.293 257 I C -0.649 175.465 176.117 -0.005 0.000 0.815 257 I CA 0.746 62.044 61.300 -0.005 0.000 1.710 257 I CB -0.229 37.769 38.000 -0.003 0.000 2.689 257 I HN 0.215 nan 8.210 nan 0.000 0.879 258 R N -0.736 119.758 120.500 -0.009 0.000 2.452 258 R HA 0.136 5.553 4.340 1.794 0.000 0.087 258 R C 0.241 176.527 176.300 -0.023 0.000 0.511 258 R CA 0.279 56.371 56.100 -0.013 0.000 0.736 258 R CB -0.718 29.578 30.300 -0.006 0.000 1.019 258 R HN -0.019 nan 8.270 nan 0.000 0.551 259 D N 1.565 121.953 120.400 -0.020 0.000 2.108 259 D HA -0.136 5.581 4.640 1.794 0.000 0.190 259 D C 1.086 177.362 176.300 -0.039 0.000 0.995 259 D CA 1.266 55.255 54.000 -0.019 0.000 0.834 259 D CB 0.087 40.883 40.800 -0.005 0.000 0.967 259 D HN 0.118 nan 8.370 nan 0.000 0.446 260 L N 0.921 122.111 121.223 -0.056 0.000 2.855 260 L HA 0.069 5.485 4.340 1.794 0.000 0.257 260 L C -0.375 176.376 176.870 -0.198 0.000 1.206 260 L CA 0.384 55.148 54.840 -0.127 0.000 1.042 260 L CB -1.395 40.597 42.059 -0.112 0.000 1.321 260 L HN 0.025 nan 8.230 nan 0.000 0.417 261 E N -2.821 117.306 120.200 -0.122 0.000 9.117 261 E HA -0.251 5.176 4.350 1.794 0.000 0.474 261 E C 0.942 177.499 176.600 -0.072 0.000 1.367 261 E CA 0.840 57.180 56.400 -0.100 0.000 2.381 261 E CB -0.767 28.854 29.700 -0.131 0.000 1.023 261 E HN 0.210 nan 8.360 nan 0.000 0.272 262 A N 0.984 123.782 122.820 -0.035 0.000 1.930 262 A HA 0.057 5.453 4.320 1.794 0.000 0.217 262 A C 1.067 178.639 177.584 -0.020 0.000 1.175 262 A CA 1.488 53.520 52.037 -0.008 0.000 0.627 262 A CB -0.185 18.834 19.000 0.031 0.000 0.815 262 A HN 0.350 nan 8.150 nan 0.000 0.443 263 I N 1.392 121.942 120.570 -0.034 0.000 2.331 263 I HA 0.195 5.442 4.170 1.794 0.000 0.292 263 I C 0.916 176.960 176.117 -0.122 0.000 0.998 263 I CA -0.458 60.819 61.300 -0.038 0.000 1.267 263 I CB 1.556 39.561 38.000 0.007 0.000 1.386 263 I HN 0.313 nan 8.210 nan 0.000 0.476 264 T N 1.808 116.303 114.554 -0.099 0.000 2.754 264 T HA 0.175 5.602 4.350 1.794 0.000 0.286 264 T C 1.014 175.625 174.700 -0.149 0.000 0.997 264 T CA -0.082 61.928 62.100 -0.151 0.000 0.982 264 T CB 0.576 69.426 68.868 -0.031 0.000 1.027 264 T HN 0.328 nan 8.240 nan 0.000 0.529 265 F N 0.496 120.448 119.950 0.004 0.000 2.202 265 F HA 0.093 5.697 4.527 1.794 0.000 0.301 265 F C 2.344 178.120 175.800 -0.041 0.000 1.082 265 F CA 1.025 59.017 58.000 -0.015 0.000 1.313 265 F CB -0.291 38.699 39.000 -0.017 0.000 1.024 265 F HN 0.389 nan 8.300 nan 0.000 0.495 266 K N 0.052 120.526 120.400 0.124 0.000 2.446 266 K HA 0.081 5.478 4.320 1.794 0.000 0.203 266 K C 0.084 176.675 176.600 -0.015 0.000 1.027 266 K CA 0.013 56.281 56.287 -0.032 0.000 1.166 266 K CB -0.478 31.944 32.500 -0.131 0.000 0.869 266 K HN 0.125 nan 8.250 nan 0.000 0.504 267 N N 0.533 119.250 118.700 0.028 0.000 2.818 267 N HA -0.156 5.660 4.740 1.794 0.000 0.250 267 N C -0.973 174.590 175.510 0.088 0.000 1.108 267 N CA 0.344 53.415 53.050 0.035 0.000 0.745 267 N CB -1.519 36.966 38.487 -0.003 0.000 1.104 267 N HN 0.207 nan 8.380 nan 0.000 0.557 268 L N 0.006 121.298 121.223 0.116 0.000 2.357 268 L HA 0.513 5.929 4.340 1.794 0.000 0.273 268 L C 0.523 177.448 176.870 0.091 0.000 1.080 268 L CA -1.032 53.890 54.840 0.136 0.000 0.803 268 L CB 1.290 43.354 42.059 0.008 0.000 1.174 268 L HN -0.163 nan 8.230 nan 0.000 0.443 269 V N 2.664 122.688 119.914 0.183 0.000 2.383 269 V HA 0.374 5.570 4.120 1.794 0.000 0.275 269 V C 0.270 176.438 176.094 0.123 0.000 1.036 269 V CA -0.748 61.576 62.300 0.041 0.000 0.889 269 V CB 1.038 32.664 31.823 -0.330 0.000 0.985 269 V HN 0.695 nan 8.190 nan 0.000 0.459 270 R N 2.650 123.175 120.500 0.042 0.000 2.560 270 R HA 0.547 5.963 4.340 1.794 0.000 0.270 270 R C 1.221 177.579 176.300 0.096 0.000 1.074 270 R CA 0.150 56.274 56.100 0.041 0.000 1.140 270 R CB 0.563 30.855 30.300 -0.013 0.000 1.073 270 R HN 1.087 nan 8.270 nan 0.000 0.527 271 G N 1.173 110.029 108.800 0.094 0.000 2.283 271 G HA2 -0.296 4.740 3.960 1.794 0.000 0.280 271 G HA3 -0.296 4.740 3.960 1.794 0.000 0.280 271 G C -0.572 174.438 174.900 0.183 0.000 1.029 271 G CA 0.870 46.031 45.100 0.103 0.000 0.840 271 G HN 0.746 nan 8.290 nan 0.000 0.505 272 H N -0.479 118.641 119.070 0.083 0.000 2.759 272 H HA 0.678 6.310 4.556 1.793 0.000 0.354 272 H C 0.065 175.452 175.328 0.098 0.000 1.074 272 H CA 0.147 56.221 56.048 0.043 0.000 1.226 272 H CB 1.331 31.048 29.762 -0.076 0.000 1.648 272 H HN 0.603 nan 8.280 nan 0.000 0.529 273 A N 4.806 127.402 122.820 -0.374 0.000 2.404 273 A HA 0.388 5.784 4.320 1.794 0.000 0.273 273 A C -1.180 176.145 177.584 -0.433 0.000 1.144 273 A CA -0.066 51.826 52.037 -0.242 0.000 0.806 273 A CB -0.519 18.398 19.000 -0.138 0.000 1.080 273 A HN 0.604 nan 8.150 nan 0.000 0.509 274 Y N 1.081 121.297 120.300 -0.141 0.000 2.457 274 Y HA 0.436 6.063 4.550 1.796 0.000 0.333 274 Y C 0.828 176.674 175.900 -0.090 0.000 1.119 274 Y CA -0.292 57.740 58.100 -0.113 0.000 1.143 274 Y CB 1.976 40.425 38.460 -0.018 0.000 1.230 274 Y HN 0.612 nan 8.280 nan 0.000 0.469 275 S N 1.376 117.102 115.700 0.044 0.000 2.537 275 S HA 0.423 5.969 4.470 1.794 0.000 0.275 275 S C -0.621 173.933 174.600 -0.077 0.000 1.272 275 S CA -0.806 57.403 58.200 0.014 0.000 1.050 275 S CB 0.917 64.104 63.200 -0.022 0.000 0.961 275 S HN 0.346 nan 8.310 nan 0.000 0.496 276 V N 3.563 123.424 119.914 -0.089 0.000 2.406 276 V HA 0.287 5.483 4.120 1.794 0.000 0.272 276 V C 1.265 177.229 176.094 -0.217 0.000 1.043 276 V CA -0.148 62.022 62.300 -0.218 0.000 0.915 276 V CB 0.845 32.538 31.823 -0.217 0.000 0.988 276 V HN 1.149 nan 8.190 nan 0.000 0.466 277 T N -0.671 113.708 114.554 -0.292 0.000 3.003 277 T HA 0.289 5.715 4.350 1.794 0.000 0.261 277 T C 0.123 174.661 174.700 -0.270 0.000 1.003 277 T CA -0.058 61.888 62.100 -0.257 0.000 0.917 277 T CB 0.423 69.136 68.868 -0.258 0.000 1.084 277 T HN 0.560 nan 8.240 nan 0.000 0.522 278 D N -0.263 119.941 120.400 -0.325 0.000 2.755 278 D HA 0.606 6.322 4.640 1.794 0.000 0.277 278 D C -2.013 174.173 176.300 -0.190 0.000 1.261 278 D CA -0.321 53.538 54.000 -0.235 0.000 0.759 278 D CB 1.769 42.439 40.800 -0.217 0.000 1.279 278 D HN 0.330 nan 8.370 nan 0.000 0.420 279 A N 1.765 124.559 122.820 -0.045 0.000 2.442 279 A HA 0.685 6.082 4.320 1.794 0.000 0.284 279 A C -1.071 176.597 177.584 0.141 0.000 1.058 279 A CA -0.681 51.369 52.037 0.022 0.000 0.738 279 A CB 1.341 20.145 19.000 -0.326 0.000 1.242 279 A HN 0.224 nan 8.150 nan 0.000 0.421 280 K N 1.144 121.727 120.400 0.305 0.000 2.512 280 K HA 0.627 6.024 4.320 1.794 0.000 0.263 280 K C -1.277 175.336 176.600 0.021 0.000 0.966 280 K CA -0.582 55.787 56.287 0.136 0.000 0.851 280 K CB 2.107 34.660 32.500 0.087 0.000 1.395 280 K HN 0.760 nan 8.250 nan 0.000 0.440 281 Q N 0.352 120.131 119.800 -0.036 0.000 2.309 281 Q HA 0.610 6.027 4.340 1.794 0.000 0.264 281 Q C -0.315 175.596 176.000 -0.149 0.000 1.008 281 Q CA -0.954 54.786 55.803 -0.105 0.000 0.853 281 Q CB 2.070 30.784 28.738 -0.039 0.000 1.314 281 Q HN 0.441 nan 8.270 nan 0.000 0.448 282 V N -2.164 117.624 119.914 -0.210 0.000 3.074 282 V HA 0.792 5.988 4.120 1.794 0.000 0.314 282 V C -0.542 175.534 176.094 -0.030 0.000 1.117 282 V CA -0.885 61.333 62.300 -0.137 0.000 1.014 282 V CB 2.256 33.934 31.823 -0.241 0.000 1.057 282 V HN 0.727 nan 8.190 nan 0.000 0.438 283 T N 2.901 117.488 114.554 0.055 0.000 2.832 283 T HA 0.388 5.815 4.350 1.794 0.000 0.313 283 T C -0.901 173.906 174.700 0.179 0.000 1.035 283 T CA 0.262 62.418 62.100 0.093 0.000 0.950 283 T CB -0.274 68.635 68.868 0.070 0.000 0.984 283 T HN 0.756 nan 8.240 nan 0.000 0.486 284 Y N 3.384 123.724 120.300 0.068 0.000 2.385 284 Y HA 0.237 5.864 4.550 1.794 0.000 0.341 284 Y C 0.716 176.657 175.900 0.069 0.000 0.965 284 Y CA -0.690 57.480 58.100 0.117 0.000 1.180 284 Y CB 0.426 39.018 38.460 0.219 0.000 1.139 284 Y HN 0.710 nan 8.280 nan 0.000 0.502 285 Q N 4.648 124.263 119.800 -0.309 0.000 2.439 285 Q HA -0.267 5.149 4.340 1.794 0.000 0.325 285 Q C 1.058 176.997 176.000 -0.103 0.000 1.372 285 Q CA 0.991 56.638 55.803 -0.261 0.000 0.909 285 Q CB -1.712 26.777 28.738 -0.416 0.000 1.167 285 Q HN 1.299 nan 8.270 nan 0.000 0.418 286 G N -0.472 108.307 108.800 -0.034 0.000 2.168 286 G HA2 -0.339 4.697 3.960 1.794 0.000 0.263 286 G HA3 -0.339 4.697 3.960 1.794 0.000 0.263 286 G C -0.071 174.839 174.900 0.016 0.000 0.977 286 G CA 0.735 45.833 45.100 -0.004 0.000 0.659 286 G HN 0.446 nan 8.290 nan 0.000 0.533 287 Q N -0.760 119.065 119.800 0.042 0.000 2.347 287 Q HA 0.476 5.893 4.340 1.794 0.000 0.271 287 Q C 0.169 176.215 176.000 0.076 0.000 1.064 287 Q CA -0.984 54.853 55.803 0.057 0.000 0.800 287 Q CB 1.861 30.639 28.738 0.066 0.000 1.304 287 Q HN 0.272 nan 8.270 nan 0.000 0.438 288 R N 1.547 122.068 120.500 0.036 0.000 2.570 288 R HA 0.250 5.666 4.340 1.794 0.000 0.277 288 R C -1.153 175.137 176.300 -0.016 0.000 1.039 288 R CA 0.236 56.338 56.100 0.004 0.000 1.065 288 R CB 0.472 30.760 30.300 -0.020 0.000 0.964 288 R HN 0.388 nan 8.270 nan 0.000 0.428 289 V N 4.592 124.458 119.914 -0.080 0.000 2.531 289 V HA 0.217 5.413 4.120 1.794 0.000 0.301 289 V C -0.397 175.514 176.094 -0.305 0.000 1.034 289 V CA -0.893 61.305 62.300 -0.170 0.000 0.865 289 V CB 2.001 33.714 31.823 -0.183 0.000 0.995 289 V HN 0.846 nan 8.190 nan 0.000 0.424 290 N N 4.851 123.339 118.700 -0.353 0.000 2.458 290 N HA 0.575 6.392 4.740 1.794 0.000 0.270 290 N C -0.987 174.277 175.510 -0.410 0.000 1.102 290 N CA -0.401 52.335 53.050 -0.523 0.000 0.967 290 N CB 0.954 38.778 38.487 -1.105 0.000 1.078 290 N HN 0.494 nan 8.380 nan 0.000 0.471 291 L N 2.509 123.591 121.223 -0.236 0.000 2.322 291 L HA 0.658 6.075 4.340 1.794 0.000 0.269 291 L C -0.425 176.608 176.870 0.271 0.000 1.012 291 L CA -0.998 53.790 54.840 -0.086 0.000 0.815 291 L CB 1.832 43.731 42.059 -0.266 0.000 1.295 291 L HN 0.477 nan 8.230 nan 0.000 0.438 292 I N 1.078 121.804 120.570 0.261 0.000 2.647 292 I HA 0.463 5.709 4.170 1.794 0.000 0.295 292 I C -0.981 175.060 176.117 -0.126 0.000 1.078 292 I CA -0.546 60.784 61.300 0.050 0.000 1.048 292 I CB 2.489 40.353 38.000 -0.226 0.000 1.239 292 I HN 0.623 nan 8.210 nan 0.000 0.421 293 R N 6.412 126.604 120.500 -0.514 0.000 2.494 293 R HA 0.706 6.122 4.340 1.794 0.000 0.305 293 R C -1.609 174.267 176.300 -0.706 0.000 0.959 293 R CA -0.633 54.922 56.100 -0.908 0.000 0.864 293 R CB 1.633 30.965 30.300 -1.613 0.000 1.159 293 R HN 0.620 nan 8.270 nan 0.000 0.446 294 M N 2.062 121.187 119.600 -0.792 0.000 2.644 294 M HA 0.504 6.060 4.480 1.794 0.000 0.304 294 M C -0.927 174.990 176.300 -0.637 0.000 1.215 294 M CA -0.549 54.340 55.300 -0.685 0.000 0.871 294 M CB 2.224 34.347 32.600 -0.794 0.000 1.740 294 M HN 0.465 nan 8.290 nan 0.000 0.464 295 R N 1.435 121.765 120.500 -0.284 0.000 2.514 295 R HA 0.428 5.844 4.340 1.794 0.000 0.296 295 R C -1.263 175.036 176.300 -0.002 0.000 1.012 295 R CA -0.618 55.398 56.100 -0.141 0.000 0.897 295 R CB 0.986 31.206 30.300 -0.134 0.000 1.184 295 R HN 0.754 nan 8.270 nan 0.000 0.440 296 N N 5.724 124.463 118.700 0.065 0.000 2.452 296 N HA 0.080 5.897 4.740 1.794 0.000 0.266 296 N C -1.743 173.692 175.510 -0.125 0.000 1.175 296 N CA -1.869 51.060 53.050 -0.201 0.000 0.945 296 N CB 1.341 39.784 38.487 -0.074 0.000 1.063 296 N HN 0.445 nan 8.380 nan 0.000 0.472 297 P HA -0.063 nan 4.420 nan 0.000 0.231 297 P C 0.824 178.206 177.300 0.138 0.000 1.158 297 P CA 0.734 63.798 63.100 -0.060 0.000 0.763 297 P CB -0.014 31.615 31.700 -0.119 0.000 0.805 298 W N 0.601 121.896 121.300 -0.009 0.000 2.421 298 W HA 0.158 5.892 4.660 1.790 0.000 0.270 298 W C 1.806 178.303 176.519 -0.036 0.000 1.233 298 W CA 1.223 58.557 57.345 -0.019 0.000 1.226 298 W CB -1.799 27.665 29.460 0.007 0.000 1.121 298 W HN 0.207 nan 8.180 nan 0.000 0.579 299 G N 0.999 109.913 108.800 0.189 0.000 2.143 299 G HA2 -0.275 4.761 3.960 1.794 0.000 0.248 299 G HA3 -0.275 4.761 3.960 1.794 0.000 0.248 299 G C 0.127 175.122 174.900 0.157 0.000 0.991 299 G CA 0.635 45.802 45.100 0.112 0.000 0.689 299 G HN 0.432 nan 8.290 nan 0.000 0.522 300 E N -2.850 117.495 120.200 0.242 0.000 2.432 300 E HA 0.584 6.010 4.350 1.794 0.000 0.279 300 E C -0.291 176.500 176.600 0.319 0.000 1.099 300 E CA -0.871 55.677 56.400 0.246 0.000 0.859 300 E CB 1.251 31.074 29.700 0.205 0.000 1.402 300 E HN 1.352 nan 8.360 nan 0.000 0.451 301 V N 0.027 120.102 119.914 0.268 0.000 3.556 301 V HA -0.181 5.015 4.120 1.794 0.000 0.463 301 V C -1.013 175.215 176.094 0.224 0.000 0.681 301 V CA 1.460 63.909 62.300 0.249 0.000 1.957 301 V CB -1.501 30.542 31.823 0.366 0.000 2.397 301 V HN 0.728 nan 8.190 nan 0.000 0.496 302 E N 3.964 124.250 120.200 0.143 0.000 2.277 302 E HA 0.330 5.756 4.350 1.794 0.000 0.266 302 E C 0.067 176.532 176.600 -0.225 0.000 0.901 302 E CA -0.913 55.480 56.400 -0.012 0.000 0.782 302 E CB 1.853 31.621 29.700 0.113 0.000 1.228 302 E HN 0.684 nan 8.360 nan 0.000 0.424 303 W N 3.175 123.900 121.300 -0.958 0.000 2.560 303 W HA -0.139 5.597 4.660 1.793 0.000 0.335 303 W C -0.312 176.023 176.519 -0.306 0.000 1.147 303 W CA 0.625 57.581 57.345 -0.647 0.000 1.277 303 W CB 0.470 29.362 29.460 -0.948 0.000 1.152 303 W HN 0.461 nan 8.180 nan 0.000 0.561 304 K N 4.747 124.766 120.400 -0.635 0.000 2.438 304 K HA 0.184 5.581 4.320 1.794 0.000 0.205 304 K C 0.819 176.895 176.600 -0.874 0.000 1.033 304 K CA 0.078 56.021 56.287 -0.573 0.000 1.089 304 K CB 0.829 33.136 32.500 -0.322 0.000 0.857 304 K HN 0.537 nan 8.250 nan 0.000 0.522 305 G N 2.156 109.831 108.800 -1.875 0.000 2.510 305 G HA2 0.275 5.311 3.960 1.794 0.000 0.280 305 G HA3 0.275 5.311 3.960 1.794 0.000 0.280 305 G C -2.628 171.984 174.900 -0.480 0.000 1.386 305 G CA -1.211 43.076 45.100 -1.356 0.000 1.047 305 G HN -0.132 nan 8.290 nan 0.000 0.527 306 P HA -0.031 nan 4.420 nan 0.000 0.263 306 P C -0.628 176.868 177.300 0.328 0.000 1.175 306 P CA 0.766 63.856 63.100 -0.017 0.000 0.761 306 P CB 0.093 31.811 31.700 0.029 0.000 0.794 307 W N -0.097 121.272 121.300 0.115 0.000 1.440 307 W HA -0.270 5.466 4.660 1.793 0.000 0.242 307 W C 0.799 177.702 176.519 0.640 0.000 0.991 307 W CA 0.834 58.269 57.345 0.149 0.000 0.407 307 W CB -2.442 27.086 29.460 0.113 0.000 1.999 307 W HN 0.395 nan 8.180 nan 0.000 1.219 308 S N 1.046 117.139 115.700 0.655 0.000 2.572 308 S HA 0.078 5.624 4.470 1.794 0.000 0.267 308 S C 1.039 175.963 174.600 0.539 0.000 1.361 308 S CA 0.430 58.963 58.200 0.554 0.000 1.009 308 S CB 0.895 64.153 63.200 0.096 0.000 0.888 308 S HN 0.108 nan 8.310 nan 0.000 0.553 309 D N 1.055 121.692 120.400 0.395 0.000 2.158 309 D HA -0.127 5.589 4.640 1.794 0.000 0.197 309 D C 1.174 177.569 176.300 0.157 0.000 0.995 309 D CA 1.749 55.900 54.000 0.251 0.000 0.846 309 D CB -0.567 40.331 40.800 0.164 0.000 0.941 309 D HN 0.766 nan 8.370 nan 0.000 0.456 310 N N -0.471 118.297 118.700 0.112 0.000 2.230 310 N HA 0.029 5.846 4.740 1.794 0.000 0.202 310 N C -0.117 175.361 175.510 -0.054 0.000 1.119 310 N CA -0.243 52.816 53.050 0.015 0.000 0.851 310 N CB 0.624 39.085 38.487 -0.043 0.000 0.990 310 N HN 0.014 nan 8.380 nan 0.000 0.497 311 S N -0.561 115.165 115.700 0.043 0.000 2.593 311 S HA 0.066 5.612 4.470 1.794 0.000 0.269 311 S C 0.764 175.321 174.600 -0.071 0.000 1.334 311 S CA -0.495 57.647 58.200 -0.097 0.000 1.015 311 S CB 0.445 63.603 63.200 -0.070 0.000 0.912 311 S HN 0.201 nan 8.310 nan 0.000 0.541 312 Y N 0.464 120.725 120.300 -0.065 0.000 2.439 312 Y HA -0.040 5.587 4.550 1.795 0.000 0.292 312 Y C 2.352 178.178 175.900 -0.122 0.000 1.130 312 Y CA 0.768 58.836 58.100 -0.054 0.000 1.254 312 Y CB -0.188 38.237 38.460 -0.059 0.000 1.000 312 Y HN 0.675 nan 8.280 nan 0.000 0.554 313 E N -0.565 119.474 120.200 -0.268 0.000 2.160 313 E HA -0.237 5.190 4.350 1.794 0.000 0.195 313 E C 1.419 177.764 176.600 -0.424 0.000 0.991 313 E CA 1.609 57.596 56.400 -0.689 0.000 0.810 313 E CB -0.461 27.977 29.700 -2.103 0.000 0.742 313 E HN 0.538 nan 8.360 nan 0.000 0.466 314 W N 1.067 122.294 121.300 -0.122 0.000 2.392 314 W HA -0.084 5.653 4.660 1.795 0.000 0.279 314 W C 1.670 178.258 176.519 0.115 0.000 1.225 314 W CA 0.351 57.753 57.345 0.094 0.000 1.233 314 W CB -0.256 29.270 29.460 0.110 0.000 1.122 314 W HN 0.052 nan 8.180 nan 0.000 0.561 315 N N 0.540 119.411 118.700 0.284 0.000 2.430 315 N HA -0.125 5.691 4.740 1.794 0.000 0.186 315 N C 0.869 176.467 175.510 0.146 0.000 1.032 315 N CA 1.246 54.415 53.050 0.199 0.000 0.893 315 N CB -0.301 38.285 38.487 0.164 0.000 0.957 315 N HN 0.313 nan 8.380 nan 0.000 0.442 316 K N 0.228 120.723 120.400 0.160 0.000 2.478 316 K HA 0.160 5.557 4.320 1.794 0.000 0.205 316 K C 0.138 176.814 176.600 0.127 0.000 1.033 316 K CA -0.132 56.192 56.287 0.063 0.000 1.091 316 K CB 1.154 33.581 32.500 -0.121 0.000 0.844 316 K HN -0.023 nan 8.250 nan 0.000 0.507 317 V N -2.041 118.020 119.914 0.244 0.000 3.211 317 V HA 0.348 5.544 4.120 1.794 0.000 0.319 317 V C -0.164 176.041 176.094 0.184 0.000 1.096 317 V CA -1.086 61.365 62.300 0.251 0.000 1.029 317 V CB 1.316 33.342 31.823 0.338 0.000 1.137 317 V HN 0.053 nan 8.190 nan 0.000 0.453 318 D N 1.520 122.019 120.400 0.165 0.000 2.493 318 D HA 0.209 5.925 4.640 1.794 0.000 0.240 318 D C -1.686 174.721 176.300 0.178 0.000 1.142 318 D CA -0.770 53.320 54.000 0.151 0.000 0.872 318 D CB 1.416 42.306 40.800 0.151 0.000 1.173 318 D HN 0.415 nan 8.370 nan 0.000 0.467 319 P HA -0.182 nan 4.420 nan 0.000 0.216 319 P C 0.884 178.283 177.300 0.166 0.000 1.153 319 P CA 1.112 64.303 63.100 0.152 0.000 0.858 319 P CB -0.099 31.677 31.700 0.126 0.000 0.789 320 Y N 1.071 121.409 120.300 0.062 0.000 2.145 320 Y HA -0.240 5.387 4.550 1.795 0.000 0.286 320 Y C 2.283 178.218 175.900 0.059 0.000 1.145 320 Y CA 1.725 59.855 58.100 0.050 0.000 1.148 320 Y CB -0.462 38.022 38.460 0.039 0.000 0.981 320 Y HN -0.036 nan 8.280 nan 0.000 0.507 321 E N -0.110 120.140 120.200 0.082 0.000 2.097 321 E HA -0.304 5.122 4.350 1.794 0.000 0.196 321 E C 2.329 178.951 176.600 0.036 0.000 1.000 321 E CA 1.379 57.792 56.400 0.022 0.000 0.804 321 E CB -0.265 29.505 29.700 0.117 0.000 0.740 321 E HN 0.412 nan 8.360 nan 0.000 0.454 322 R N 1.217 121.798 120.500 0.135 0.000 2.083 322 R HA -0.211 5.205 4.340 1.794 0.000 0.237 322 R C 2.353 178.595 176.300 -0.097 0.000 1.137 322 R CA 1.999 58.173 56.100 0.125 0.000 0.951 322 R CB -0.176 30.244 30.300 0.200 0.000 0.851 322 R HN 0.312 nan 8.270 nan 0.000 0.434 323 E N -0.402 119.742 120.200 -0.093 0.000 2.150 323 E HA -0.201 5.226 4.350 1.794 0.000 0.193 323 E C 1.725 178.214 176.600 -0.185 0.000 0.985 323 E CA 0.691 57.014 56.400 -0.127 0.000 0.814 323 E CB -0.092 29.562 29.700 -0.076 0.000 0.752 323 E HN 0.343 nan 8.360 nan 0.000 0.466 324 Q N 0.420 120.051 119.800 -0.282 0.000 2.123 324 Q HA 0.052 5.469 4.340 1.794 0.000 0.199 324 Q C 2.319 178.253 176.000 -0.110 0.000 0.966 324 Q CA 0.960 56.611 55.803 -0.253 0.000 0.845 324 Q CB 0.162 28.665 28.738 -0.392 0.000 0.907 324 Q HN 0.442 nan 8.270 nan 0.000 0.439 325 L N -0.739 120.407 121.223 -0.128 0.000 2.349 325 L HA 0.178 5.595 4.340 1.794 0.000 0.200 325 L C 1.376 178.207 176.870 -0.065 0.000 1.064 325 L CA -0.080 54.723 54.840 -0.061 0.000 0.821 325 L CB 0.148 42.048 42.059 -0.265 0.000 1.027 325 L HN -0.030 nan 8.230 nan 0.000 0.476 326 R N 1.292 121.495 120.500 -0.495 0.000 2.340 326 R HA 0.386 5.803 4.340 1.794 0.000 0.300 326 R C -1.390 174.761 176.300 -0.248 0.000 1.069 326 R CA -0.067 55.630 56.100 -0.671 0.000 0.984 326 R CB 1.103 30.529 30.300 -1.457 0.000 1.003 326 R HN -0.123 nan 8.270 nan 0.000 0.459 327 V N 5.671 125.535 119.914 -0.084 0.000 2.409 327 V HA 0.205 5.401 4.120 1.794 0.000 0.290 327 V C -0.329 175.759 176.094 -0.010 0.000 1.017 327 V CA -0.803 61.480 62.300 -0.030 0.000 0.841 327 V CB 1.601 33.441 31.823 0.028 0.000 1.003 327 V HN 0.756 nan 8.190 nan 0.000 0.426 328 K N 5.720 126.100 120.400 -0.033 0.000 2.127 328 K HA 0.514 5.910 4.320 1.794 0.000 0.261 328 K C -0.488 176.126 176.600 0.024 0.000 1.129 328 K CA 0.165 56.450 56.287 -0.003 0.000 0.993 328 K CB 0.284 32.772 32.500 -0.021 0.000 1.410 328 K HN 0.640 nan 8.250 nan 0.000 0.380 329 M N 1.573 121.204 119.600 0.052 0.000 2.365 329 M HA 0.125 5.681 4.480 1.794 0.000 0.287 329 M C -1.495 174.855 176.300 0.085 0.000 1.154 329 M CA -0.730 54.603 55.300 0.056 0.000 0.941 329 M CB 2.066 34.694 32.600 0.047 0.000 1.704 329 M HN 0.161 nan 8.290 nan 0.000 0.479 330 E N 2.845 123.091 120.200 0.078 0.000 1.865 330 E HA 0.138 5.564 4.350 1.794 0.000 0.269 330 E C -0.693 175.967 176.600 0.100 0.000 1.177 330 E CA 0.353 56.812 56.400 0.099 0.000 0.932 330 E CB 0.167 29.916 29.700 0.082 0.000 1.066 330 E HN 0.576 nan 8.360 nan 0.000 0.405 331 D N 2.425 122.897 120.400 0.121 0.000 2.539 331 D HA 0.172 5.888 4.640 1.794 0.000 0.232 331 D C 1.199 177.571 176.300 0.120 0.000 1.256 331 D CA 0.194 54.253 54.000 0.098 0.000 0.810 331 D CB 0.033 40.874 40.800 0.068 0.000 1.090 331 D HN 0.468 nan 8.370 nan 0.000 0.519 332 G N 0.521 109.435 108.800 0.189 0.000 2.205 332 G HA2 -0.329 4.707 3.960 1.794 0.000 0.261 332 G HA3 -0.329 4.707 3.960 1.794 0.000 0.261 332 G C 0.060 175.125 174.900 0.276 0.000 0.980 332 G CA 0.394 45.642 45.100 0.246 0.000 0.632 332 G HN 0.599 nan 8.290 nan 0.000 0.533 333 E N -0.029 120.278 120.200 0.179 0.000 2.191 333 E HA 0.704 6.130 4.350 1.794 0.000 0.278 333 E C -0.107 176.578 176.600 0.142 0.000 0.972 333 E CA -1.077 55.319 56.400 -0.007 0.000 0.804 333 E CB 0.706 30.350 29.700 -0.093 0.000 1.110 333 E HN 0.692 nan 8.360 nan 0.000 0.394 334 F N 0.521 120.472 119.950 0.002 0.000 2.773 334 F HA 0.583 6.187 4.527 1.794 0.000 0.314 334 F C -1.828 173.976 175.800 0.006 0.000 1.160 334 F CA -1.412 56.663 58.000 0.126 0.000 0.920 334 F CB 0.560 39.755 39.000 0.324 0.000 1.323 334 F HN 0.302 nan 8.300 nan 0.000 0.457 335 W N 1.956 123.594 121.300 0.565 0.000 2.448 335 W HA 0.823 6.561 4.660 1.796 0.000 0.339 335 W C -0.545 176.279 176.519 0.508 0.000 1.124 335 W CA -0.662 56.935 57.345 0.421 0.000 1.262 335 W CB 1.664 31.423 29.460 0.499 0.000 1.251 335 W HN 0.395 nan 8.180 nan 0.000 0.597 336 M N 1.589 121.461 119.600 0.454 0.000 2.593 336 M HA 0.339 5.895 4.480 1.794 0.000 0.290 336 M C 0.019 176.395 176.300 0.127 0.000 1.244 336 M CA -1.063 54.407 55.300 0.283 0.000 0.857 336 M CB 2.164 34.721 32.600 -0.072 0.000 1.738 336 M HN 0.429 nan 8.290 nan 0.000 0.461 337 S N 0.236 115.998 115.700 0.103 0.000 2.579 337 S HA 0.158 5.704 4.470 1.794 0.000 0.275 337 S C 0.628 175.278 174.600 0.084 0.000 1.345 337 S CA -0.456 57.707 58.200 -0.062 0.000 1.031 337 S CB 0.489 63.703 63.200 0.023 0.000 0.892 337 S HN 0.685 nan 8.310 nan 0.000 0.529 338 F N 2.408 122.295 119.950 -0.105 0.000 2.161 338 F HA -0.088 5.515 4.527 1.793 0.000 0.300 338 F C 2.624 178.479 175.800 0.092 0.000 1.089 338 F CA 1.762 59.762 58.000 0.001 0.000 1.282 338 F CB -0.291 38.600 39.000 -0.182 0.000 1.010 338 F HN 0.700 nan 8.300 nan 0.000 0.485 339 R N 0.727 121.231 120.500 0.007 0.000 2.094 339 R HA -0.189 5.227 4.340 1.794 0.000 0.239 339 R C 1.765 178.032 176.300 -0.054 0.000 1.137 339 R CA 2.320 58.392 56.100 -0.045 0.000 0.943 339 R CB -0.991 29.326 30.300 0.029 0.000 0.850 339 R HN 0.264 nan 8.270 nan 0.000 0.433 340 D N -0.349 120.067 120.400 0.028 0.000 2.144 340 D HA -0.136 5.580 4.640 1.794 0.000 0.200 340 D C 1.638 177.904 176.300 -0.056 0.000 0.978 340 D CA 0.841 54.861 54.000 0.032 0.000 0.833 340 D CB -0.472 40.412 40.800 0.140 0.000 0.961 340 D HN 0.232 nan 8.370 nan 0.000 0.470 341 F N 1.988 121.821 119.950 -0.196 0.000 2.091 341 F HA -0.212 5.392 4.527 1.794 0.000 0.299 341 F C 2.115 177.818 175.800 -0.162 0.000 1.103 341 F CA 1.474 59.366 58.000 -0.181 0.000 1.228 341 F CB -0.206 38.660 39.000 -0.223 0.000 0.984 341 F HN -0.034 nan 8.300 nan 0.000 0.477 342 I N -1.266 119.004 120.570 -0.500 0.000 2.830 342 I HA -0.071 5.176 4.170 1.794 0.000 0.263 342 I C 2.390 178.325 176.117 -0.303 0.000 1.230 342 I CA 1.028 62.008 61.300 -0.535 0.000 1.480 342 I CB -0.659 37.045 38.000 -0.494 0.000 1.095 342 I HN 0.198 nan 8.210 nan 0.000 0.455 343 R N 1.116 121.491 120.500 -0.209 0.000 2.080 343 R HA -0.042 5.374 4.340 1.794 0.000 0.222 343 R C 2.105 178.330 176.300 -0.126 0.000 1.107 343 R CA 0.979 57.007 56.100 -0.120 0.000 0.980 343 R CB 0.102 30.371 30.300 -0.051 0.000 0.879 343 R HN 0.354 nan 8.270 nan 0.000 0.439 344 E N -0.100 120.008 120.200 -0.155 0.000 2.051 344 E HA -0.035 5.391 4.350 1.794 0.000 0.189 344 E C 0.245 176.626 176.600 -0.364 0.000 0.979 344 E CA 0.671 56.946 56.400 -0.209 0.000 0.803 344 E CB -0.052 29.506 29.700 -0.236 0.000 0.761 344 E HN 0.104 nan 8.360 nan 0.000 0.451 345 F N 0.758 120.474 119.950 -0.390 0.000 2.370 345 F HA 0.060 5.663 4.527 1.794 0.000 0.324 345 F C 1.914 177.533 175.800 -0.301 0.000 1.116 345 F CA 0.334 58.103 58.000 -0.384 0.000 1.123 345 F CB 1.127 39.759 39.000 -0.614 0.000 1.238 345 F HN -0.130 nan 8.300 nan 0.000 0.536 346 T N -2.828 111.733 114.554 0.011 0.000 2.964 346 T HA 0.213 5.640 4.350 1.794 0.000 0.250 346 T C 0.102 174.881 174.700 0.131 0.000 0.982 346 T CA -0.243 61.874 62.100 0.029 0.000 0.959 346 T CB 0.157 69.036 68.868 0.019 0.000 1.141 346 T HN 0.413 nan 8.240 nan 0.000 0.494 347 K N 0.516 121.024 120.400 0.180 0.000 2.427 347 K HA 0.655 6.051 4.320 1.794 0.000 0.252 347 K C -2.189 174.590 176.600 0.298 0.000 0.931 347 K CA -1.138 55.323 56.287 0.289 0.000 0.793 347 K CB 2.210 34.834 32.500 0.207 0.000 1.211 347 K HN 0.154 nan 8.250 nan 0.000 0.426 348 L N 2.763 124.222 121.223 0.392 0.000 2.362 348 L HA 0.493 5.909 4.340 1.794 0.000 0.275 348 L C -1.460 175.691 176.870 0.468 0.000 0.998 348 L CA 0.060 55.135 54.840 0.393 0.000 0.820 348 L CB 1.912 44.203 42.059 0.386 0.000 1.270 348 L HN 0.701 nan 8.230 nan 0.000 0.415 349 E N 5.819 126.259 120.200 0.401 0.000 2.199 349 E HA 0.604 6.030 4.350 1.794 0.000 0.269 349 E C -1.214 175.658 176.600 0.454 0.000 0.899 349 E CA -0.497 56.163 56.400 0.434 0.000 0.772 349 E CB 2.475 32.380 29.700 0.341 0.000 1.155 349 E HN 0.519 nan 8.360 nan 0.000 0.408 350 I N 1.980 122.783 120.570 0.388 0.000 2.499 350 I HA 0.265 5.511 4.170 1.794 0.000 0.288 350 I C -0.819 175.400 176.117 0.170 0.000 1.048 350 I CA -0.981 60.455 61.300 0.227 0.000 1.062 350 I CB 1.784 39.910 38.000 0.209 0.000 1.238 350 I HN 0.538 nan 8.210 nan 0.000 0.426 351 C N 6.150 125.440 119.300 -0.018 0.000 2.264 351 C HA 0.472 6.008 4.460 1.794 0.000 0.324 351 C C -0.073 174.868 174.990 -0.082 0.000 1.267 351 C CA -0.502 58.502 59.018 -0.023 0.000 1.618 351 C CB -0.627 27.064 27.740 -0.082 0.000 2.278 351 C HN 0.798 nan 8.230 nan 0.000 0.499 352 N N 5.463 124.148 118.700 -0.025 0.000 2.438 352 N HA 0.586 6.402 4.740 1.794 0.000 0.282 352 N C -0.193 175.294 175.510 -0.038 0.000 1.037 352 N CA -0.693 52.336 53.050 -0.036 0.000 0.942 352 N CB 0.951 39.431 38.487 -0.013 0.000 1.136 352 N HN 0.458 nan 8.380 nan 0.000 0.481 353 L N 0.171 121.367 121.223 -0.045 0.000 2.874 353 L HA 0.560 5.976 4.340 1.794 0.000 0.229 353 L C 1.181 178.032 176.870 -0.033 0.000 1.200 353 L CA -0.466 54.351 54.840 -0.037 0.000 0.976 353 L CB -0.911 41.129 42.059 -0.031 0.000 1.887 353 L HN 0.398 nan 8.230 nan 0.000 0.543 354 T N 0.000 114.537 114.554 -0.028 0.000 3.816 354 T HA 0.000 5.426 4.350 1.794 0.000 0.228 354 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 354 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658