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 1alq_1_A DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAS TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRYEIELN YYSPKSKKDT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQAIT YASRNDVAFV YPKXXSEPIV LVIFTNKDNK SDKPNDKLIS DATA SEQUENCE ETAKSVMKEF AAXXXXAA 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.549 176.600 -0.085 0.000 0.988 31 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 31 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 32 E N 2.444 122.597 120.200 -0.079 0.000 2.383 32 E HA 0.027 4.402 4.350 0.042 0.000 0.264 32 E C 0.761 177.254 176.600 -0.177 0.000 1.050 32 E CA -0.163 56.168 56.400 -0.114 0.000 0.896 32 E CB 0.827 30.491 29.700 -0.059 0.000 0.982 32 E HN 0.356 nan 8.360 nan 0.000 0.424 33 L N 2.858 123.864 121.223 -0.362 0.000 2.046 33 L HA -0.233 4.132 4.340 0.042 0.000 0.208 33 L C 1.869 178.508 176.870 -0.385 0.000 1.077 33 L CA 1.526 55.990 54.840 -0.627 0.000 0.747 33 L CB -0.772 40.432 42.059 -1.423 0.000 0.896 33 L HN 0.511 nan 8.230 nan 0.000 0.432 34 N N -0.270 118.337 118.700 -0.154 0.000 2.037 34 N HA -0.253 4.512 4.740 0.042 0.000 0.196 34 N C 1.508 177.052 175.510 0.056 0.000 1.034 34 N CA 1.880 55.006 53.050 0.127 0.000 0.861 34 N CB -0.375 38.195 38.487 0.139 0.000 1.039 34 N HN 0.364 nan 8.380 nan 0.000 0.427 35 D N 0.916 121.318 120.400 0.004 0.000 2.144 35 D HA -0.016 4.649 4.640 0.042 0.000 0.199 35 D C 2.165 178.480 176.300 0.024 0.000 0.984 35 D CA 0.386 54.392 54.000 0.009 0.000 0.834 35 D CB -0.144 40.650 40.800 -0.010 0.000 0.955 35 D HN 0.202 nan 8.370 nan 0.000 0.465 36 L N 0.310 121.543 121.223 0.017 0.000 2.141 36 L HA -0.081 4.284 4.340 0.042 0.000 0.209 36 L C 2.302 179.261 176.870 0.148 0.000 1.094 36 L CA 0.862 55.762 54.840 0.100 0.000 0.763 36 L CB -0.239 41.839 42.059 0.031 0.000 0.908 36 L HN 0.054 nan 8.230 nan 0.000 0.437 37 E N 0.384 120.640 120.200 0.094 0.000 2.110 37 E HA -0.280 4.095 4.350 0.042 0.000 0.193 37 E C 2.123 178.766 176.600 0.072 0.000 0.988 37 E CA 1.438 57.901 56.400 0.104 0.000 0.804 37 E CB 0.046 29.837 29.700 0.153 0.000 0.745 37 E HN 0.436 nan 8.360 nan 0.000 0.458 38 K N 1.768 122.203 120.400 0.058 0.000 2.025 38 K HA -0.193 4.152 4.320 0.042 0.000 0.207 38 K C 2.145 178.744 176.600 -0.002 0.000 1.049 38 K CA 1.671 57.973 56.287 0.025 0.000 0.933 38 K CB -0.114 32.397 32.500 0.018 0.000 0.714 38 K HN -0.129 nan 8.250 nan 0.000 0.438 39 K N -0.705 119.689 120.400 -0.010 0.000 2.147 39 K HA -0.168 4.177 4.320 0.042 0.000 0.205 39 K C 0.820 177.279 176.600 -0.236 0.000 1.049 39 K CA 1.372 57.576 56.287 -0.139 0.000 0.936 39 K CB -0.026 32.368 32.500 -0.177 0.000 0.722 39 K HN 0.329 nan 8.250 nan 0.000 0.446 40 Y N 0.184 120.472 120.300 -0.021 0.000 2.481 40 Y HA 0.167 4.742 4.550 0.041 0.000 0.247 40 Y C -0.098 175.788 175.900 -0.023 0.000 1.151 40 Y CA -0.339 57.750 58.100 -0.019 0.000 1.238 40 Y CB 0.462 38.911 38.460 -0.017 0.000 1.179 40 Y HN 0.150 nan 8.280 nan 0.000 0.524 41 N N 1.070 119.814 118.700 0.074 0.000 2.671 41 N HA -0.171 4.594 4.740 0.042 0.000 0.261 41 N C -0.967 174.530 175.510 -0.022 0.000 1.053 41 N CA 0.780 53.837 53.050 0.013 0.000 0.732 41 N CB -0.881 37.614 38.487 0.013 0.000 0.887 41 N HN 0.453 nan 8.380 nan 0.000 0.546 42 A N 1.242 124.014 122.820 -0.080 0.000 2.588 42 A HA 0.675 5.020 4.320 0.042 0.000 0.290 42 A C -1.373 176.038 177.584 -0.287 0.000 1.136 42 A CA -0.757 51.194 52.037 -0.144 0.000 0.681 42 A CB 1.183 20.206 19.000 0.039 0.000 1.282 42 A HN 0.411 nan 8.150 nan 0.000 0.421 43 H N 0.069 119.261 119.070 0.204 0.000 2.459 43 H HA 0.586 5.167 4.556 0.041 0.000 0.332 43 H C -1.038 174.475 175.328 0.308 0.000 1.094 43 H CA -0.087 56.119 56.048 0.264 0.000 1.224 43 H CB 1.289 31.212 29.762 0.268 0.000 1.449 43 H HN 0.466 nan 8.280 nan 0.000 0.484 44 I N 1.570 122.388 120.570 0.412 0.000 2.433 44 I HA 0.379 4.574 4.170 0.042 0.000 0.292 44 I C 0.531 176.860 176.117 0.353 0.000 1.001 44 I CA -0.680 60.788 61.300 0.280 0.000 1.119 44 I CB 2.236 40.375 38.000 0.231 0.000 1.289 44 I HN 0.582 nan 8.210 nan 0.000 0.438 45 G N 5.236 114.032 108.800 -0.007 0.000 2.544 45 G HA2 0.666 4.651 3.960 0.042 0.000 0.313 45 G HA3 0.666 4.651 3.960 0.042 0.000 0.313 45 G C -1.326 173.525 174.900 -0.083 0.000 1.316 45 G CA -0.369 44.732 45.100 0.003 0.000 0.944 45 G HN 0.342 nan 8.290 nan 0.000 0.489 46 V N 2.253 122.212 119.914 0.077 0.000 2.841 46 V HA 0.596 4.741 4.120 0.042 0.000 0.310 46 V C -1.546 174.609 176.094 0.102 0.000 1.090 46 V CA -0.840 61.468 62.300 0.014 0.000 0.930 46 V CB 2.106 33.962 31.823 0.055 0.000 1.014 46 V HN 0.765 nan 8.190 nan 0.000 0.425 47 Y N 3.308 123.551 120.300 -0.095 0.000 2.354 47 Y HA 0.792 5.367 4.550 0.041 0.000 0.330 47 Y C -0.359 175.515 175.900 -0.044 0.000 1.011 47 Y CA -0.474 57.599 58.100 -0.045 0.000 1.099 47 Y CB 1.751 40.180 38.460 -0.053 0.000 1.179 47 Y HN 0.806 nan 8.280 nan 0.000 0.442 48 A N 5.916 128.386 122.820 -0.583 0.000 2.393 48 A HA 0.764 5.109 4.320 0.042 0.000 0.306 48 A C -2.487 174.765 177.584 -0.553 0.000 1.050 48 A CA -0.649 51.142 52.037 -0.409 0.000 0.724 48 A CB 1.512 20.511 19.000 -0.001 0.000 1.248 48 A HN 0.789 nan 8.150 nan 0.000 0.424 49 L N 1.869 122.828 121.223 -0.440 0.000 2.404 49 L HA 0.552 4.917 4.340 0.042 0.000 0.272 49 L C -1.117 175.579 176.870 -0.290 0.000 0.980 49 L CA -0.243 54.433 54.840 -0.273 0.000 0.836 49 L CB 1.857 43.844 42.059 -0.121 0.000 1.238 49 L HN 0.660 nan 8.230 nan 0.000 0.408 50 D N 2.582 122.825 120.400 -0.262 0.000 2.352 50 D HA 0.099 4.764 4.640 0.042 0.000 0.245 50 D C 1.218 177.444 176.300 -0.123 0.000 1.224 50 D CA 0.469 54.284 54.000 -0.309 0.000 0.879 50 D CB 1.428 42.120 40.800 -0.181 0.000 1.057 50 D HN 0.755 nan 8.370 nan 0.000 0.491 51 T N 1.172 115.657 114.554 -0.115 0.000 3.007 51 T HA -0.148 4.227 4.350 0.042 0.000 0.270 51 T C 1.586 176.265 174.700 -0.034 0.000 1.107 51 T CA 0.855 62.926 62.100 -0.049 0.000 1.118 51 T CB 0.106 68.951 68.868 -0.039 0.000 0.889 51 T HN 0.380 nan 8.240 nan 0.000 0.506 52 K N 1.312 121.684 120.400 -0.046 0.000 2.044 52 K HA -0.046 4.299 4.320 0.042 0.000 0.204 52 K C 2.598 179.196 176.600 -0.004 0.000 1.049 52 K CA 1.494 57.767 56.287 -0.023 0.000 0.945 52 K CB -0.168 32.314 32.500 -0.029 0.000 0.724 52 K HN 0.497 nan 8.250 nan 0.000 0.440 53 S N -1.646 114.058 115.700 0.006 0.000 2.492 53 S HA 0.164 4.659 4.470 0.042 0.000 0.218 53 S C 1.368 175.989 174.600 0.034 0.000 1.016 53 S CA 0.674 58.890 58.200 0.027 0.000 0.916 53 S CB 0.624 63.854 63.200 0.050 0.000 0.791 53 S HN 0.568 nan 8.310 nan 0.000 0.513 54 G N 1.415 110.234 108.800 0.032 0.000 2.195 54 G HA2 -0.288 3.697 3.960 0.042 0.000 0.246 54 G HA3 -0.288 3.697 3.960 0.042 0.000 0.246 54 G C -0.002 174.937 174.900 0.065 0.000 0.984 54 G CA 0.287 45.413 45.100 0.043 0.000 0.633 54 G HN 0.805 nan 8.290 nan 0.000 0.525 55 K N 1.129 121.587 120.400 0.098 0.000 2.382 55 K HA 0.468 4.813 4.320 0.042 0.000 0.275 55 K C -0.047 176.648 176.600 0.158 0.000 1.009 55 K CA 0.133 56.497 56.287 0.129 0.000 0.970 55 K CB 0.279 32.887 32.500 0.179 0.000 0.934 55 K HN 0.390 nan 8.250 nan 0.000 0.479 56 E N 1.946 122.190 120.200 0.073 0.000 2.238 56 E HA 0.340 4.715 4.350 0.042 0.000 0.267 56 E C -1.118 175.457 176.600 -0.043 0.000 0.887 56 E CA -1.024 55.370 56.400 -0.011 0.000 0.769 56 E CB 2.333 32.037 29.700 0.006 0.000 1.187 56 E HN 0.266 nan 8.360 nan 0.000 0.416 60 F N 3.146 123.132 119.950 0.060 0.000 2.787 60 F HA 0.301 4.853 4.527 0.041 0.000 0.340 60 F C -0.449 175.408 175.800 0.095 0.000 1.232 60 F CA -0.476 57.559 58.000 0.058 0.000 1.051 60 F CB 1.014 40.033 39.000 0.031 0.000 1.330 60 F HN 0.639 nan 8.300 nan 0.000 0.522 61 N N 2.488 121.050 118.700 -0.229 0.000 2.721 61 N HA -0.232 4.533 4.740 0.042 0.000 0.249 61 N C 1.211 176.787 175.510 0.110 0.000 1.072 61 N CA 1.275 54.275 53.050 -0.083 0.000 0.710 61 N CB -1.071 37.393 38.487 -0.039 0.000 0.993 61 N HN 0.670 nan 8.380 nan 0.000 0.547 62 S N -1.698 114.064 115.700 0.104 0.000 2.507 62 S HA -0.052 4.443 4.470 0.042 0.000 0.235 62 S C 0.746 175.415 174.600 0.115 0.000 0.988 62 S CA 0.629 58.914 58.200 0.141 0.000 0.944 62 S CB 0.392 63.700 63.200 0.180 0.000 0.762 62 S HN 0.232 nan 8.310 nan 0.000 0.526 63 D N 0.701 121.155 120.400 0.090 0.000 2.462 63 D HA 0.250 4.915 4.640 0.042 0.000 0.221 63 D C -0.138 176.209 176.300 0.078 0.000 1.173 63 D CA -0.067 53.977 54.000 0.074 0.000 0.831 63 D CB 0.414 41.235 40.800 0.035 0.000 1.001 63 D HN 0.424 nan 8.370 nan 0.000 0.499 64 K N 1.032 121.508 120.400 0.127 0.000 2.118 64 K HA 0.354 4.699 4.320 0.042 0.000 0.264 64 K C 0.418 177.060 176.600 0.070 0.000 1.000 64 K CA -0.440 55.868 56.287 0.035 0.000 0.929 64 K CB 1.819 34.314 32.500 -0.010 0.000 1.021 64 K HN -0.202 nan 8.250 nan 0.000 0.463 65 R N 1.844 122.272 120.500 -0.120 0.000 2.349 65 R HA 0.341 4.706 4.340 0.042 0.000 0.299 65 R C -0.858 175.225 176.300 -0.363 0.000 1.027 65 R CA -0.229 55.827 56.100 -0.073 0.000 0.958 65 R CB 0.533 30.794 30.300 -0.064 0.000 1.047 65 R HN 0.336 nan 8.270 nan 0.000 0.468 66 F N 0.160 120.015 119.950 -0.159 0.000 2.599 66 F HA 0.448 4.999 4.527 0.040 0.000 0.311 66 F C 0.122 175.516 175.800 -0.677 0.000 1.076 66 F CA -1.096 56.634 58.000 -0.450 0.000 0.937 66 F CB 1.611 40.349 39.000 -0.437 0.000 1.282 66 F HN 0.467 nan 8.300 nan 0.000 0.460 67 A N 1.158 123.512 122.820 -0.776 0.000 2.450 67 A HA 0.316 4.661 4.320 0.042 0.000 0.255 67 A C -0.011 177.120 177.584 -0.756 0.000 1.096 67 A CA -0.257 51.336 52.037 -0.740 0.000 0.778 67 A CB -0.346 18.252 19.000 -0.670 0.000 1.031 67 A HN 0.836 nan 8.150 nan 0.000 0.494 68 Y N 1.664 121.618 120.300 -0.578 0.000 2.490 68 Y HA 0.416 4.991 4.550 0.041 0.000 0.285 68 Y C 1.217 176.911 175.900 -0.343 0.000 1.117 68 Y CA -0.037 57.650 58.100 -0.689 0.000 1.262 68 Y CB -1.289 36.808 38.460 -0.605 0.000 1.043 68 Y HN 1.307 nan 8.280 nan 0.000 0.553 69 A N 0.656 123.434 122.820 -0.071 0.000 5.695 69 A HA -0.366 3.979 4.320 0.042 0.000 0.297 69 A C 1.786 179.462 177.584 0.154 0.000 1.947 69 A CA 2.093 54.138 52.037 0.013 0.000 0.717 69 A CB -2.094 16.858 19.000 -0.080 0.000 1.252 69 A HN 0.530 nan 8.150 nan 0.000 0.378 70 S N 0.275 116.026 115.700 0.085 0.000 2.555 70 S HA 0.031 4.527 4.470 0.042 0.000 0.230 70 S C 1.864 176.536 174.600 0.119 0.000 0.978 70 S CA 1.773 60.033 58.200 0.101 0.000 0.934 70 S CB -0.795 62.442 63.200 0.061 0.000 0.766 70 S HN 1.524 nan 8.310 nan 0.000 0.533 71 T N 0.151 114.783 114.554 0.129 0.000 2.977 71 T HA -0.085 4.290 4.350 0.042 0.000 0.271 71 T C 1.835 176.700 174.700 0.275 0.000 1.105 71 T CA 1.269 63.478 62.100 0.181 0.000 1.116 71 T CB -0.514 68.451 68.868 0.161 0.000 0.878 71 T HN 0.456 nan 8.240 nan 0.000 0.509 72 S N 1.380 117.210 115.700 0.218 0.000 2.481 72 S HA 0.046 4.541 4.470 0.042 0.000 0.231 72 S C 1.857 176.495 174.600 0.064 0.000 0.996 72 S CA 0.202 58.457 58.200 0.091 0.000 0.942 72 S CB -0.423 62.712 63.200 -0.109 0.000 0.768 72 S HN 0.556 nan 8.310 nan 0.000 0.520 73 K N 1.585 122.044 120.400 0.099 0.000 2.160 73 K HA -0.052 4.293 4.320 0.042 0.000 0.206 73 K C 2.401 179.037 176.600 0.060 0.000 1.047 73 K CA 1.345 57.679 56.287 0.078 0.000 0.930 73 K CB -0.501 32.052 32.500 0.089 0.000 0.720 73 K HN 0.543 nan 8.250 nan 0.000 0.450 74 A N 1.136 124.000 122.820 0.073 0.000 1.929 74 A HA -0.086 4.259 4.320 0.042 0.000 0.216 74 A C 2.061 179.658 177.584 0.022 0.000 1.176 74 A CA 1.007 53.082 52.037 0.064 0.000 0.628 74 A CB -0.361 18.704 19.000 0.108 0.000 0.816 74 A HN 0.150 nan 8.150 nan 0.000 0.444 75 I N 0.188 120.741 120.570 -0.028 0.000 2.202 75 I HA -0.236 3.959 4.170 0.042 0.000 0.242 75 I C 1.990 178.075 176.117 -0.054 0.000 1.091 75 I CA 1.048 62.289 61.300 -0.099 0.000 1.368 75 I CB -0.398 37.463 38.000 -0.232 0.000 1.058 75 I HN 0.312 nan 8.210 nan 0.000 0.410 76 N N 0.484 119.167 118.700 -0.030 0.000 2.166 76 N HA -0.145 4.620 4.740 0.042 0.000 0.186 76 N C 1.993 177.514 175.510 0.018 0.000 1.019 76 N CA 1.356 54.402 53.050 -0.005 0.000 0.856 76 N CB -0.398 38.096 38.487 0.012 0.000 0.993 76 N HN 0.201 nan 8.380 nan 0.000 0.426 77 S N 0.826 116.544 115.700 0.029 0.000 2.356 77 S HA -0.042 4.453 4.470 0.042 0.000 0.223 77 S C 2.102 176.733 174.600 0.051 0.000 1.032 77 S CA 1.119 59.349 58.200 0.049 0.000 1.005 77 S CB -0.260 62.966 63.200 0.044 0.000 0.867 77 S HN 0.511 nan 8.310 nan 0.000 0.449 78 A N 1.332 124.170 122.820 0.030 0.000 1.902 78 A HA -0.036 4.309 4.320 0.042 0.000 0.217 78 A C 2.045 179.640 177.584 0.019 0.000 1.181 78 A CA 1.174 53.226 52.037 0.025 0.000 0.623 78 A CB -0.697 18.306 19.000 0.005 0.000 0.818 78 A HN 0.502 nan 8.150 nan 0.000 0.443 79 I N -0.875 119.699 120.570 0.006 0.000 2.286 79 I HA -0.225 3.970 4.170 0.042 0.000 0.248 79 I C 2.422 178.550 176.117 0.018 0.000 1.115 79 I CA 1.170 62.472 61.300 0.003 0.000 1.392 79 I CB -0.258 37.736 38.000 -0.011 0.000 1.065 79 I HN 0.389 nan 8.210 nan 0.000 0.418 80 L N 0.775 122.016 121.223 0.030 0.000 2.056 80 L HA -0.132 4.233 4.340 0.042 0.000 0.207 80 L C 2.166 179.064 176.870 0.046 0.000 1.078 80 L CA 1.789 56.651 54.840 0.038 0.000 0.749 80 L CB -0.397 41.691 42.059 0.048 0.000 0.901 80 L HN 0.136 nan 8.230 nan 0.000 0.433 81 L N -0.833 120.427 121.223 0.062 0.000 2.465 81 L HA -0.104 4.262 4.340 0.042 0.000 0.224 81 L C 2.229 179.130 176.870 0.052 0.000 1.145 81 L CA 0.565 55.452 54.840 0.078 0.000 0.834 81 L CB -0.522 41.610 42.059 0.121 0.000 0.944 81 L HN 0.365 nan 8.230 nan 0.000 0.451 82 E N 0.234 120.454 120.200 0.033 0.000 2.208 82 E HA -0.189 4.186 4.350 0.042 0.000 0.193 82 E C 1.548 178.160 176.600 0.019 0.000 0.988 82 E CA 0.853 57.265 56.400 0.021 0.000 0.828 82 E CB 0.143 29.849 29.700 0.010 0.000 0.763 82 E HN 0.665 nan 8.360 nan 0.000 0.478 83 Q N -0.355 119.458 119.800 0.021 0.000 2.247 83 Q HA 0.184 4.549 4.340 0.042 0.000 0.211 83 Q C 0.432 176.441 176.000 0.015 0.000 0.861 83 Q CA 0.071 55.883 55.803 0.016 0.000 0.949 83 Q CB 1.293 30.040 28.738 0.015 0.000 1.115 83 Q HN -0.040 nan 8.270 nan 0.000 0.507 88 Y N 2.133 122.395 120.300 -0.063 0.000 2.193 88 Y HA -0.257 4.318 4.550 0.042 0.000 0.285 88 Y C 1.677 177.506 175.900 -0.119 0.000 1.166 88 Y CA 2.593 60.625 58.100 -0.114 0.000 1.181 88 Y CB 0.010 38.411 38.460 -0.099 0.000 0.976 88 Y HN 0.422 nan 8.280 nan 0.000 0.520 89 N N -0.378 118.277 118.700 -0.075 0.000 2.467 89 N HA -0.071 4.694 4.740 0.042 0.000 0.184 89 N C 0.773 176.196 175.510 -0.144 0.000 1.106 89 N CA 0.684 53.657 53.050 -0.128 0.000 0.892 89 N CB -0.176 38.304 38.487 -0.010 0.000 0.969 89 N HN 0.380 nan 8.380 nan 0.000 0.454 90 K N 0.458 120.781 120.400 -0.128 0.000 2.397 90 K HA 0.317 4.662 4.320 0.042 0.000 0.202 90 K C 1.103 177.622 176.600 -0.135 0.000 1.022 90 K CA -0.176 56.049 56.287 -0.103 0.000 1.141 90 K CB 0.414 32.880 32.500 -0.058 0.000 0.857 90 K HN 0.064 nan 8.250 nan 0.000 0.514 91 L N 1.116 122.202 121.223 -0.229 0.000 2.599 91 L HA -0.055 4.310 4.340 0.042 0.000 0.230 91 L C 1.157 177.908 176.870 -0.198 0.000 1.141 91 L CA 0.568 55.268 54.840 -0.234 0.000 0.877 91 L CB -0.403 41.422 42.059 -0.391 0.000 1.009 91 L HN 0.342 nan 8.230 nan 0.000 0.447 92 N N -0.079 118.514 118.700 -0.177 0.000 2.461 92 N HA -0.114 4.651 4.740 0.042 0.000 0.188 92 N C 0.742 176.208 175.510 -0.073 0.000 1.134 92 N CA -0.094 52.884 53.050 -0.121 0.000 0.878 92 N CB 0.002 38.422 38.487 -0.112 0.000 0.972 92 N HN 0.165 nan 8.380 nan 0.000 0.456 93 K N 1.322 121.680 120.400 -0.069 0.000 2.448 93 K HA 0.012 4.357 4.320 0.042 0.000 0.278 93 K C -0.682 175.902 176.600 -0.027 0.000 1.009 93 K CA -0.003 56.260 56.287 -0.040 0.000 0.995 93 K CB 0.525 33.005 32.500 -0.033 0.000 0.917 93 K HN 0.069 nan 8.250 nan 0.000 0.481 94 K N 2.705 123.101 120.400 -0.007 0.000 2.164 94 K HA 0.351 4.696 4.320 0.042 0.000 0.258 94 K C -1.021 175.593 176.600 0.025 0.000 0.951 94 K CA -0.997 55.296 56.287 0.009 0.000 0.844 94 K CB 1.926 34.442 32.500 0.028 0.000 1.099 94 K HN 0.489 nan 8.250 nan 0.000 0.435 95 V N -0.684 119.247 119.914 0.028 0.000 2.735 95 V HA 0.406 4.551 4.120 0.042 0.000 0.310 95 V C -0.797 175.343 176.094 0.077 0.000 1.061 95 V CA -0.959 61.371 62.300 0.050 0.000 0.913 95 V CB 1.495 33.331 31.823 0.023 0.000 1.005 95 V HN 0.805 nan 8.190 nan 0.000 0.428 96 H N 4.687 123.764 119.070 0.012 0.000 2.722 96 H HA 0.613 5.195 4.556 0.044 0.000 0.328 96 H C -0.638 174.703 175.328 0.021 0.000 1.067 96 H CA -0.507 55.554 56.048 0.022 0.000 1.447 96 H CB 0.899 30.672 29.762 0.017 0.000 1.469 96 H HN 0.662 nan 8.280 nan 0.000 0.544 97 I N 5.528 125.725 120.570 -0.622 0.000 2.406 97 I HA 0.174 4.369 4.170 0.042 0.000 0.290 97 I C -0.058 175.768 176.117 -0.485 0.000 0.999 97 I CA -0.766 60.315 61.300 -0.365 0.000 1.124 97 I CB 0.712 38.613 38.000 -0.165 0.000 1.289 97 I HN 0.775 nan 8.210 nan 0.000 0.441 98 N N 5.084 123.646 118.700 -0.230 0.000 2.890 98 N HA 0.319 5.084 4.740 0.042 0.000 0.317 98 N C 0.440 175.923 175.510 -0.046 0.000 1.355 98 N CA -0.822 52.161 53.050 -0.111 0.000 0.803 98 N CB 1.040 39.540 38.487 0.022 0.000 1.465 98 N HN 0.345 nan 8.380 nan 0.000 0.591 99 K N -1.042 119.351 120.400 -0.012 0.000 2.211 99 K HA -0.101 4.245 4.320 0.042 0.000 0.204 99 K C 0.107 176.703 176.600 -0.007 0.000 1.047 99 K CA 1.548 57.831 56.287 -0.006 0.000 0.935 99 K CB -0.110 32.393 32.500 0.005 0.000 0.728 99 K HN 0.456 nan 8.250 nan 0.000 0.452 100 D N 0.646 121.042 120.400 -0.006 0.000 2.312 100 D HA -0.097 4.568 4.640 0.042 0.000 0.211 100 D C 0.968 177.254 176.300 -0.024 0.000 0.964 100 D CA 0.751 54.745 54.000 -0.011 0.000 0.877 100 D CB 0.038 40.833 40.800 -0.009 0.000 0.924 100 D HN 0.218 nan 8.370 nan 0.000 0.515 101 D N -0.025 120.359 120.400 -0.027 0.000 2.289 101 D HA -0.019 4.646 4.640 0.042 0.000 0.207 101 D C 0.725 177.014 176.300 -0.019 0.000 0.966 101 D CA 0.125 54.105 54.000 -0.032 0.000 0.868 101 D CB 0.624 41.401 40.800 -0.038 0.000 0.943 101 D HN 0.153 nan 8.370 nan 0.000 0.514 102 I N 2.432 122.996 120.570 -0.011 0.000 2.471 102 I HA 0.044 4.239 4.170 0.042 0.000 0.286 102 I C 0.784 176.910 176.117 0.015 0.000 1.079 102 I CA -0.233 61.068 61.300 0.001 0.000 1.398 102 I CB 0.468 38.469 38.000 0.001 0.000 1.403 102 I HN -0.255 nan 8.210 nan 0.000 0.530 103 V N 3.320 123.253 119.914 0.031 0.000 3.113 103 V HA 0.899 5.044 4.120 0.042 0.000 0.316 103 V C 0.306 176.442 176.094 0.070 0.000 1.125 103 V CA -1.252 61.081 62.300 0.055 0.000 1.026 103 V CB 1.358 33.228 31.823 0.077 0.000 1.080 103 V HN 0.792 nan 8.190 nan 0.000 0.444 104 A N 0.677 123.553 122.820 0.093 0.000 2.483 104 A HA 0.464 4.809 4.320 0.042 0.000 0.238 104 A C -0.042 177.656 177.584 0.189 0.000 1.070 104 A CA 0.540 52.649 52.037 0.120 0.000 0.770 104 A CB -0.910 18.164 19.000 0.123 0.000 1.008 104 A HN 2.129 nan 8.150 nan 0.000 0.497 105 Y N 1.104 121.427 120.300 0.038 0.000 3.004 105 Y HA -0.210 4.352 4.550 0.020 0.000 0.160 105 Y C -0.067 175.860 175.900 0.046 0.000 1.739 105 Y CA 0.867 58.991 58.100 0.040 0.000 0.959 105 Y CB -1.617 36.867 38.460 0.041 0.000 1.460 105 Y HN 0.669 nan 8.280 nan 0.000 0.385 106 S N 4.797 120.352 115.700 -0.242 0.000 2.128 106 S HA 0.245 4.740 4.470 0.042 0.000 0.157 106 S C -1.429 173.026 174.600 -0.243 0.000 1.650 106 S CA -0.235 57.846 58.200 -0.197 0.000 1.269 106 S CB 1.193 64.360 63.200 -0.055 0.000 1.227 106 S HN 0.459 nan 8.310 nan 0.000 0.405 107 P HA -0.033 nan 4.420 nan 0.000 0.220 107 P C 1.032 178.195 177.300 -0.227 0.000 1.148 107 P CA 0.738 63.652 63.100 -0.311 0.000 0.803 107 P CB 0.111 31.587 31.700 -0.373 0.000 0.782 108 I N -0.998 119.441 120.570 -0.218 0.000 2.556 108 I HA -0.033 4.162 4.170 0.042 0.000 0.251 108 I C 2.415 178.547 176.117 0.025 0.000 1.105 108 I CA 0.620 61.834 61.300 -0.143 0.000 1.436 108 I CB -1.453 36.425 38.000 -0.204 0.000 1.139 108 I HN -0.077 nan 8.210 nan 0.000 0.438 109 L N 1.408 122.621 121.223 -0.017 0.000 2.291 109 L HA -0.122 4.243 4.340 0.042 0.000 0.214 109 L C 2.439 179.364 176.870 0.091 0.000 1.120 109 L CA 1.219 56.083 54.840 0.040 0.000 0.799 109 L CB -0.888 41.149 42.059 -0.037 0.000 0.925 109 L HN 0.471 nan 8.230 nan 0.000 0.446 110 E N -0.402 119.811 120.200 0.021 0.000 2.265 110 E HA -0.202 4.173 4.350 0.042 0.000 0.196 110 E C 1.281 177.891 176.600 0.017 0.000 0.996 110 E CA 0.737 57.141 56.400 0.007 0.000 0.832 110 E CB -0.074 29.610 29.700 -0.027 0.000 0.756 110 E HN 0.263 nan 8.360 nan 0.000 0.491 111 K N 0.078 120.497 120.400 0.032 0.000 2.487 111 K HA -0.015 4.330 4.320 0.042 0.000 0.192 111 K C 0.273 176.786 176.600 -0.145 0.000 1.027 111 K CA 0.472 56.716 56.287 -0.072 0.000 1.054 111 K CB 0.099 32.518 32.500 -0.135 0.000 0.824 111 K HN 0.342 nan 8.250 nan 0.000 0.510 112 Y N 0.439 120.700 120.300 -0.065 0.000 2.607 112 Y HA 0.108 4.681 4.550 0.039 0.000 0.266 112 Y C 0.460 176.306 175.900 -0.091 0.000 1.178 112 Y CA -0.634 57.425 58.100 -0.068 0.000 1.226 112 Y CB 0.439 38.857 38.460 -0.070 0.000 1.144 112 Y HN -0.341 nan 8.280 nan 0.000 0.528 113 V N 1.015 120.949 119.914 0.033 0.000 2.540 113 V HA 0.163 4.308 4.120 0.042 0.000 0.297 113 V C 1.268 177.345 176.094 -0.028 0.000 1.024 113 V CA 1.359 63.647 62.300 -0.019 0.000 1.105 113 V CB 0.143 31.959 31.823 -0.012 0.000 0.938 113 V HN 0.743 nan 8.190 nan 0.000 0.482 114 G N 4.242 112.996 108.800 -0.076 0.000 2.159 114 G HA2 -0.237 3.749 3.960 0.042 0.000 0.256 114 G HA3 -0.237 3.749 3.960 0.042 0.000 0.256 114 G C 0.049 175.017 174.900 0.113 0.000 0.977 114 G CA 0.554 45.685 45.100 0.052 0.000 0.652 114 G HN 0.654 nan 8.290 nan 0.000 0.531 115 K N -0.320 120.086 120.400 0.010 0.000 2.378 115 K HA 0.630 4.976 4.320 0.042 0.000 0.244 115 K C -1.313 175.359 176.600 0.119 0.000 1.039 115 K CA -1.090 55.259 56.287 0.102 0.000 0.863 115 K CB 1.330 33.873 32.500 0.071 0.000 1.326 115 K HN 0.010 nan 8.250 nan 0.000 0.460 116 D N 1.020 121.534 120.400 0.191 0.000 2.163 116 D HA 0.435 5.100 4.640 0.042 0.000 0.248 116 D C -0.873 175.526 176.300 0.166 0.000 1.035 116 D CA -0.303 53.796 54.000 0.164 0.000 0.872 116 D CB 1.613 42.501 40.800 0.148 0.000 1.183 116 D HN 0.338 nan 8.370 nan 0.000 0.445 117 I N 0.400 120.998 120.570 0.047 0.000 2.730 117 I HA 0.289 4.484 4.170 0.042 0.000 0.298 117 I C 0.000 176.085 176.117 -0.053 0.000 1.089 117 I CA -0.537 60.729 61.300 -0.057 0.000 1.041 117 I CB 1.982 39.742 38.000 -0.400 0.000 1.235 117 I HN 0.371 nan 8.210 nan 0.000 0.423 118 T N 3.791 118.316 114.554 -0.049 0.000 2.828 118 T HA 0.293 4.668 4.350 0.042 0.000 0.290 118 T C 1.354 176.018 174.700 -0.059 0.000 1.019 118 T CA -0.642 61.429 62.100 -0.047 0.000 1.031 118 T CB 1.083 69.922 68.868 -0.048 0.000 1.001 118 T HN 0.591 nan 8.240 nan 0.000 0.531 119 L N 0.374 121.568 121.223 -0.049 0.000 2.079 119 L HA -0.091 4.274 4.340 0.042 0.000 0.210 119 L C 2.953 179.820 176.870 -0.006 0.000 1.081 119 L CA 1.637 56.460 54.840 -0.029 0.000 0.752 119 L CB -0.617 41.425 42.059 -0.029 0.000 0.896 119 L HN 0.839 nan 8.230 nan 0.000 0.433 120 K N 0.495 120.865 120.400 -0.051 0.000 2.057 120 K HA -0.172 4.173 4.320 0.042 0.000 0.207 120 K C 2.122 178.804 176.600 0.136 0.000 1.049 120 K CA 1.333 57.618 56.287 -0.005 0.000 0.931 120 K CB -0.041 32.352 32.500 -0.178 0.000 0.714 120 K HN 0.266 nan 8.250 nan 0.000 0.440 121 A N 1.059 123.905 122.820 0.043 0.000 1.968 121 A HA -0.047 4.298 4.320 0.042 0.000 0.217 121 A C 2.051 179.631 177.584 -0.007 0.000 1.169 121 A CA 0.850 52.901 52.037 0.022 0.000 0.638 121 A CB -0.417 18.558 19.000 -0.042 0.000 0.812 121 A HN 0.298 nan 8.150 nan 0.000 0.446 122 L N -0.523 120.685 121.223 -0.026 0.000 2.017 122 L HA -0.192 4.173 4.340 0.042 0.000 0.208 122 L C 2.469 179.368 176.870 0.049 0.000 1.073 122 L CA 1.455 56.282 54.840 -0.022 0.000 0.745 122 L CB -0.461 41.587 42.059 -0.017 0.000 0.894 122 L HN 0.388 nan 8.230 nan 0.000 0.432 123 I N -0.504 120.131 120.570 0.109 0.000 2.252 123 I HA -0.270 3.925 4.170 0.042 0.000 0.245 123 I C 2.416 178.593 176.117 0.099 0.000 1.102 123 I CA 1.230 62.611 61.300 0.135 0.000 1.385 123 I CB -0.356 37.799 38.000 0.258 0.000 1.064 123 I HN 0.280 nan 8.210 nan 0.000 0.414 124 E N 1.156 121.448 120.200 0.152 0.000 2.070 124 E HA -0.264 4.111 4.350 0.042 0.000 0.197 124 E C 2.358 179.056 176.600 0.165 0.000 1.004 124 E CA 1.510 57.989 56.400 0.131 0.000 0.805 124 E CB -0.264 29.551 29.700 0.192 0.000 0.744 124 E HN 0.548 nan 8.360 nan 0.000 0.451 125 A N 0.896 123.806 122.820 0.151 0.000 1.877 125 A HA -0.207 4.138 4.320 0.042 0.000 0.216 125 A C 2.287 179.981 177.584 0.182 0.000 1.186 125 A CA 1.816 53.962 52.037 0.182 0.000 0.620 125 A CB -0.675 18.348 19.000 0.039 0.000 0.822 125 A HN 0.226 nan 8.150 nan 0.000 0.443 126 S N -1.429 114.338 115.700 0.113 0.000 2.368 126 S HA -0.133 4.363 4.470 0.042 0.000 0.225 126 S C 2.041 176.700 174.600 0.098 0.000 1.030 126 S CA 1.826 60.089 58.200 0.106 0.000 0.999 126 S CB -0.317 62.931 63.200 0.081 0.000 0.844 126 S HN 0.381 nan 8.310 nan 0.000 0.459 127 M N 0.557 120.194 119.600 0.061 0.000 2.287 127 M HA 0.102 4.607 4.480 0.042 0.000 0.266 127 M C 2.167 178.461 176.300 -0.010 0.000 1.079 127 M CA 1.248 56.558 55.300 0.017 0.000 1.146 127 M CB -1.830 30.746 32.600 -0.040 0.000 1.374 127 M HN 0.273 nan 8.290 nan 0.000 0.435 128 T N -1.006 113.533 114.554 -0.026 0.000 2.976 128 T HA -0.020 4.355 4.350 0.042 0.000 0.257 128 T C 1.171 175.671 174.700 -0.333 0.000 1.051 128 T CA 0.989 62.972 62.100 -0.194 0.000 1.141 128 T CB -0.043 68.653 68.868 -0.286 0.000 0.881 128 T HN 0.264 nan 8.240 nan 0.000 0.461 129 Y N 0.427 120.765 120.300 0.063 0.000 2.445 129 Y HA 0.452 5.025 4.550 0.039 0.000 0.247 129 Y C 1.359 177.362 175.900 0.171 0.000 1.129 129 Y CA -0.605 57.550 58.100 0.092 0.000 1.251 129 Y CB 0.375 38.858 38.460 0.039 0.000 1.176 129 Y HN 0.011 nan 8.280 nan 0.000 0.522 130 S N 1.671 117.520 115.700 0.248 0.000 3.706 130 S HA -0.220 4.275 4.470 0.042 0.000 0.363 130 S C -0.218 174.564 174.600 0.303 0.000 0.999 130 S CA 0.495 58.839 58.200 0.240 0.000 1.143 130 S CB -1.322 62.001 63.200 0.206 0.000 0.902 130 S HN 0.563 nan 8.310 nan 0.000 0.476 131 D N 0.867 121.396 120.400 0.215 0.000 2.358 131 D HA 0.135 4.800 4.640 0.042 0.000 0.258 131 D C 1.296 177.675 176.300 0.133 0.000 1.223 131 D CA -0.237 53.837 54.000 0.124 0.000 0.886 131 D CB 0.377 41.204 40.800 0.045 0.000 1.120 131 D HN 0.407 nan 8.370 nan 0.000 0.482 132 N N 2.288 121.082 118.700 0.157 0.000 2.216 132 N HA -0.107 4.658 4.740 0.042 0.000 0.183 132 N C 1.516 177.092 175.510 0.110 0.000 1.017 132 N CA 0.847 53.988 53.050 0.151 0.000 0.861 132 N CB -0.050 38.543 38.487 0.178 0.000 0.986 132 N HN 0.434 nan 8.380 nan 0.000 0.428 133 T N 1.171 115.767 114.554 0.071 0.000 2.788 133 T HA -0.052 4.323 4.350 0.042 0.000 0.268 133 T C 1.958 176.682 174.700 0.039 0.000 1.044 133 T CA 1.282 63.408 62.100 0.044 0.000 1.139 133 T CB -0.210 68.663 68.868 0.009 0.000 0.867 133 T HN 0.321 nan 8.240 nan 0.000 0.454 134 A N 1.803 124.642 122.820 0.031 0.000 1.902 134 A HA -0.151 4.194 4.320 0.042 0.000 0.217 134 A C 2.142 179.760 177.584 0.058 0.000 1.181 134 A CA 2.089 54.139 52.037 0.022 0.000 0.623 134 A CB -0.859 18.151 19.000 0.016 0.000 0.818 134 A HN 0.540 nan 8.150 nan 0.000 0.443 135 N N 0.237 118.988 118.700 0.085 0.000 2.120 135 N HA -0.164 4.601 4.740 0.042 0.000 0.188 135 N C 1.466 177.053 175.510 0.128 0.000 1.024 135 N CA 1.921 55.031 53.050 0.100 0.000 0.852 135 N CB -0.319 38.236 38.487 0.113 0.000 1.003 135 N HN 0.427 nan 8.380 nan 0.000 0.424 136 N N 0.497 119.295 118.700 0.164 0.000 2.120 136 N HA -0.111 4.655 4.740 0.042 0.000 0.188 136 N C 1.382 177.004 175.510 0.186 0.000 1.024 136 N CA 0.759 53.962 53.050 0.256 0.000 0.852 136 N CB -0.215 38.405 38.487 0.223 0.000 1.003 136 N HN 0.237 nan 8.380 nan 0.000 0.424 137 K N 0.898 121.357 120.400 0.098 0.000 2.148 137 K HA 0.041 4.386 4.320 0.042 0.000 0.204 137 K C 2.020 178.664 176.600 0.074 0.000 1.050 137 K CA 0.428 56.754 56.287 0.064 0.000 0.942 137 K CB -0.285 32.226 32.500 0.018 0.000 0.724 137 K HN 0.243 nan 8.250 nan 0.000 0.446 138 I N 0.624 121.240 120.570 0.075 0.000 2.226 138 I HA -0.285 3.910 4.170 0.042 0.000 0.245 138 I C 2.192 178.357 176.117 0.079 0.000 1.100 138 I CA 1.057 62.398 61.300 0.068 0.000 1.374 138 I CB -0.179 37.859 38.000 0.063 0.000 1.057 138 I HN 0.056 nan 8.210 nan 0.000 0.413 139 I N 0.436 121.071 120.570 0.109 0.000 2.286 139 I HA -0.264 3.932 4.170 0.042 0.000 0.248 139 I C 2.429 178.627 176.117 0.136 0.000 1.115 139 I CA 1.155 62.517 61.300 0.104 0.000 1.392 139 I CB -0.334 37.721 38.000 0.092 0.000 1.065 139 I HN 0.141 nan 8.210 nan 0.000 0.418 140 K N 0.505 121.008 120.400 0.172 0.000 2.097 140 K HA -0.134 4.211 4.320 0.042 0.000 0.205 140 K C 1.892 178.542 176.600 0.083 0.000 1.050 140 K CA 1.059 57.428 56.287 0.137 0.000 0.938 140 K CB -0.292 32.267 32.500 0.099 0.000 0.718 140 K HN 0.336 nan 8.250 nan 0.000 0.442 141 E N 0.857 121.098 120.200 0.068 0.000 2.150 141 E HA -0.062 4.313 4.350 0.042 0.000 0.193 141 E C 2.065 178.691 176.600 0.043 0.000 0.985 141 E CA 0.585 57.014 56.400 0.047 0.000 0.814 141 E CB -0.106 29.617 29.700 0.038 0.000 0.752 141 E HN 0.333 nan 8.360 nan 0.000 0.466 142 I N -0.386 120.213 120.570 0.047 0.000 2.676 142 I HA -0.124 4.071 4.170 0.042 0.000 0.259 142 I C 1.570 177.710 176.117 0.038 0.000 1.194 142 I CA 1.032 62.355 61.300 0.037 0.000 1.473 142 I CB 0.092 38.112 38.000 0.033 0.000 1.096 142 I HN 0.225 nan 8.210 nan 0.000 0.443 143 G N 0.153 108.984 108.800 0.051 0.000 2.227 143 G HA2 0.061 4.046 3.960 0.042 0.000 0.168 143 G HA3 0.061 4.046 3.960 0.042 0.000 0.168 143 G C 0.503 175.445 174.900 0.070 0.000 1.006 143 G CA -0.433 44.699 45.100 0.052 0.000 0.684 143 G HN 0.894 nan 8.290 nan 0.000 0.489 144 G N -0.889 107.966 108.800 0.092 0.000 2.497 144 G HA2 0.135 4.120 3.960 0.042 0.000 0.686 144 G HA3 0.135 4.120 3.960 0.042 0.000 0.686 144 G C 0.721 175.656 174.900 0.057 0.000 1.288 144 G CA -0.202 44.977 45.100 0.133 0.000 0.899 144 G HN 0.761 nan 8.290 nan 0.000 0.608 145 I N 0.404 120.988 120.570 0.023 0.000 2.315 145 I HA -0.242 3.953 4.170 0.042 0.000 0.251 145 I C 2.903 179.012 176.117 -0.014 0.000 1.125 145 I CA 2.256 63.512 61.300 -0.073 0.000 1.392 145 I CB -0.661 37.257 38.000 -0.136 0.000 1.065 145 I HN 0.664 nan 8.210 nan 0.000 0.424 146 K N 1.143 121.555 120.400 0.021 0.000 2.030 146 K HA -0.238 4.107 4.320 0.042 0.000 0.222 146 K C 2.053 178.664 176.600 0.019 0.000 1.056 146 K CA 1.697 58.001 56.287 0.028 0.000 0.957 146 K CB -0.251 32.275 32.500 0.044 0.000 0.727 146 K HN 0.156 nan 8.250 nan 0.000 0.452 147 K N 0.420 120.832 120.400 0.020 0.000 2.167 147 K HA 0.014 4.359 4.320 0.042 0.000 0.203 147 K C 2.227 178.829 176.600 0.003 0.000 1.052 147 K CA 0.721 57.017 56.287 0.014 0.000 0.956 147 K CB -0.263 32.249 32.500 0.021 0.000 0.735 147 K HN 0.014 nan 8.250 nan 0.000 0.451 148 V N 2.048 121.959 119.914 -0.004 0.000 2.261 148 V HA -0.229 3.916 4.120 0.042 0.000 0.246 148 V C 2.496 178.580 176.094 -0.016 0.000 1.047 148 V CA 1.576 63.865 62.300 -0.018 0.000 1.015 148 V CB -0.345 31.458 31.823 -0.034 0.000 0.642 148 V HN 0.201 nan 8.190 nan 0.000 0.446 149 K N 0.190 120.586 120.400 -0.007 0.000 2.044 149 K HA -0.256 4.089 4.320 0.042 0.000 0.210 149 K C 2.252 178.853 176.600 0.002 0.000 1.049 149 K CA 2.076 58.365 56.287 0.003 0.000 0.927 149 K CB -0.622 31.885 32.500 0.012 0.000 0.713 149 K HN 0.687 nan 8.250 nan 0.000 0.443 150 Q N 0.133 119.935 119.800 0.003 0.000 2.224 150 Q HA -0.174 4.192 4.340 0.042 0.000 0.203 150 Q C 1.930 177.928 176.000 -0.003 0.000 0.970 150 Q CA 1.313 57.118 55.803 0.003 0.000 0.865 150 Q CB 0.016 28.758 28.738 0.006 0.000 0.922 150 Q HN 0.066 nan 8.270 nan 0.000 0.445 151 R N 0.409 120.904 120.500 -0.008 0.000 2.119 151 R HA 0.031 4.396 4.340 0.042 0.000 0.222 151 R C 2.154 178.441 176.300 -0.022 0.000 1.088 151 R CA 0.981 57.073 56.100 -0.014 0.000 0.984 151 R CB -0.381 29.909 30.300 -0.017 0.000 0.884 151 R HN 0.351 nan 8.270 nan 0.000 0.447 152 L N 0.730 121.937 121.223 -0.025 0.000 2.046 152 L HA -0.141 4.224 4.340 0.042 0.000 0.208 152 L C 2.591 179.450 176.870 -0.018 0.000 1.077 152 L CA 1.452 56.273 54.840 -0.032 0.000 0.747 152 L CB -0.624 41.417 42.059 -0.030 0.000 0.896 152 L HN 0.211 nan 8.230 nan 0.000 0.432 153 K N 1.121 121.516 120.400 -0.008 0.000 2.032 153 K HA -0.222 4.123 4.320 0.042 0.000 0.209 153 K C 1.754 178.351 176.600 -0.005 0.000 1.048 153 K CA 1.831 58.116 56.287 -0.002 0.000 0.927 153 K CB -0.128 32.374 32.500 0.003 0.000 0.712 153 K HN 0.429 nan 8.250 nan 0.000 0.441 154 E N 0.498 120.695 120.200 -0.006 0.000 2.209 154 E HA -0.163 4.212 4.350 0.042 0.000 0.196 154 E C 1.887 178.481 176.600 -0.010 0.000 0.993 154 E CA 1.002 57.398 56.400 -0.007 0.000 0.819 154 E CB -0.106 29.590 29.700 -0.006 0.000 0.745 154 E HN 0.335 nan 8.360 nan 0.000 0.477 155 L N -0.550 120.663 121.223 -0.017 0.000 2.591 155 L HA 0.181 4.546 4.340 0.042 0.000 0.228 155 L C 1.327 178.187 176.870 -0.018 0.000 1.133 155 L CA 0.315 55.143 54.840 -0.020 0.000 0.880 155 L CB 0.094 42.133 42.059 -0.033 0.000 1.033 155 L HN 0.256 nan 8.230 nan 0.000 0.450 156 G N 0.210 109.001 108.800 -0.014 0.000 2.132 156 G HA2 -0.256 3.729 3.960 0.042 0.000 0.234 156 G HA3 -0.256 3.729 3.960 0.042 0.000 0.234 156 G C -0.141 174.751 174.900 -0.012 0.000 0.989 156 G CA 0.056 45.150 45.100 -0.011 0.000 0.676 156 G HN 0.349 nan 8.290 nan 0.000 0.522 157 D N 0.177 120.568 120.400 -0.015 0.000 2.396 157 D HA 0.497 5.162 4.640 0.042 0.000 0.225 157 D C 0.986 177.290 176.300 0.007 0.000 1.121 157 D CA -0.423 53.571 54.000 -0.009 0.000 0.853 157 D CB 0.721 41.507 40.800 -0.023 0.000 1.043 157 D HN 0.217 nan 8.370 nan 0.000 0.500 158 K N 2.193 122.601 120.400 0.014 0.000 2.373 158 K HA 0.160 4.505 4.320 0.042 0.000 0.202 158 K C 1.222 177.844 176.600 0.037 0.000 1.025 158 K CA -0.068 56.232 56.287 0.022 0.000 1.115 158 K CB 0.976 33.485 32.500 0.015 0.000 0.858 158 K HN 0.215 nan 8.250 nan 0.000 0.525 159 V N -0.024 119.920 119.914 0.051 0.000 2.581 159 V HA -0.028 4.117 4.120 0.042 0.000 0.240 159 V C 0.664 176.831 176.094 0.122 0.000 1.054 159 V CA 0.698 63.044 62.300 0.077 0.000 1.076 159 V CB 0.464 32.336 31.823 0.080 0.000 0.748 159 V HN 0.133 nan 8.190 nan 0.000 0.474 160 T N 2.970 117.611 114.554 0.144 0.000 2.831 160 T HA 0.026 4.401 4.350 0.042 0.000 0.291 160 T C 0.201 175.015 174.700 0.189 0.000 0.981 160 T CA 0.643 62.876 62.100 0.221 0.000 1.174 160 T CB -0.280 68.687 68.868 0.165 0.000 0.929 160 T HN 0.359 nan 8.240 nan 0.000 0.532 161 N N 4.841 123.689 118.700 0.246 0.000 2.851 161 N HA 0.325 5.090 4.740 0.042 0.000 0.248 161 N C -2.914 172.704 175.510 0.181 0.000 1.221 161 N CA -2.166 50.980 53.050 0.161 0.000 0.847 161 N CB 0.837 39.387 38.487 0.105 0.000 1.150 161 N HN 0.202 nan 8.380 nan 0.000 0.507 162 P HA 0.140 nan 4.420 nan 0.000 0.281 162 P C 0.033 177.375 177.300 0.070 0.000 1.252 162 P CA -0.261 62.940 63.100 0.169 0.000 0.778 162 P CB 1.926 33.693 31.700 0.113 0.000 0.895 163 V N 3.014 122.960 119.914 0.052 0.000 3.165 163 V HA 0.205 4.350 4.120 0.042 0.000 0.231 163 V C 0.868 176.978 176.094 0.027 0.000 1.365 163 V CA 0.781 63.102 62.300 0.034 0.000 1.286 163 V CB -0.002 31.845 31.823 0.040 0.000 1.081 163 V HN 0.412 nan 8.190 nan 0.000 0.477 164 R N -1.367 119.154 120.500 0.035 0.000 2.902 164 R HA 0.600 4.965 4.340 0.042 0.000 0.258 164 R C -1.299 175.015 176.300 0.024 0.000 1.071 164 R CA -0.576 55.573 56.100 0.082 0.000 1.024 164 R CB 1.283 31.656 30.300 0.122 0.000 1.184 164 R HN 0.141 nan 8.270 nan 0.000 0.492 165 Y N 0.539 120.891 120.300 0.087 0.000 2.344 165 Y HA 0.106 4.680 4.550 0.040 0.000 0.330 165 Y C 0.946 176.902 175.900 0.094 0.000 1.330 165 Y CA -0.281 57.872 58.100 0.088 0.000 1.479 165 Y CB 0.631 39.135 38.460 0.073 0.000 1.428 165 Y HN 0.254 nan 8.280 nan 0.000 0.544 166 E N 1.373 121.744 120.200 0.285 0.000 2.392 166 E HA 0.049 4.424 4.350 0.042 0.000 0.264 166 E C 0.600 177.311 176.600 0.185 0.000 1.024 166 E CA 0.195 56.710 56.400 0.192 0.000 0.903 166 E CB 0.916 30.719 29.700 0.172 0.000 0.963 166 E HN 0.624 nan 8.360 nan 0.000 0.432 167 I N -0.890 119.773 120.570 0.154 0.000 3.793 167 I HA 0.079 4.274 4.170 0.042 0.000 0.315 167 I C 1.376 177.564 176.117 0.118 0.000 1.275 167 I CA 0.219 61.587 61.300 0.113 0.000 1.214 167 I CB 0.009 38.062 38.000 0.088 0.000 1.018 167 I HN 0.314 nan 8.210 nan 0.000 0.439 168 E N 1.650 121.973 120.200 0.204 0.000 2.268 168 E HA -0.143 4.232 4.350 0.042 0.000 0.195 168 E C 2.088 178.825 176.600 0.228 0.000 0.995 168 E CA 1.301 57.884 56.400 0.305 0.000 0.836 168 E CB -0.150 29.693 29.700 0.239 0.000 0.763 168 E HN 0.722 nan 8.360 nan 0.000 0.491 169 L N -0.490 120.814 121.223 0.136 0.000 2.353 169 L HA -0.073 4.292 4.340 0.042 0.000 0.220 169 L C 1.269 178.148 176.870 0.015 0.000 1.133 169 L CA 1.443 56.326 54.840 0.072 0.000 0.798 169 L CB -0.342 41.756 42.059 0.065 0.000 0.922 169 L HN -0.045 nan 8.230 nan 0.000 0.445 170 N N -0.961 117.721 118.700 -0.030 0.000 2.461 170 N HA -0.053 4.712 4.740 0.042 0.000 0.188 170 N C -0.319 175.094 175.510 -0.162 0.000 1.134 170 N CA 0.397 53.370 53.050 -0.127 0.000 0.878 170 N CB -0.089 38.271 38.487 -0.211 0.000 0.972 170 N HN 0.433 nan 8.380 nan 0.000 0.456 171 Y N 1.185 121.520 120.300 0.058 0.000 2.632 171 Y HA 0.071 4.641 4.550 0.033 0.000 0.336 171 Y C 0.039 175.996 175.900 0.094 0.000 1.237 171 Y CA -0.808 57.334 58.100 0.069 0.000 1.595 171 Y CB -0.791 37.693 38.460 0.040 0.000 1.508 171 Y HN 0.039 nan 8.280 nan 0.000 0.480 172 Y N 2.000 122.354 120.300 0.090 0.000 2.309 172 Y HA 0.465 5.038 4.550 0.039 0.000 0.327 172 Y C -0.089 175.880 175.900 0.114 0.000 1.172 172 Y CA -0.835 57.288 58.100 0.038 0.000 1.280 172 Y CB 1.155 39.607 38.460 -0.014 0.000 1.234 172 Y HN 0.316 nan 8.280 nan 0.000 0.512 173 S N 6.564 121.885 115.700 -0.633 0.000 2.594 173 S HA 0.462 4.957 4.470 0.042 0.000 0.296 173 S C -2.393 171.544 174.600 -1.105 0.000 1.124 173 S CA -1.615 56.168 58.200 -0.695 0.000 1.011 173 S CB 1.818 64.867 63.200 -0.252 0.000 1.016 173 S HN 0.568 nan 8.310 nan 0.000 0.485 174 P HA 0.034 nan 4.420 nan 0.000 0.225 174 P C 0.748 177.814 177.300 -0.389 0.000 1.148 174 P CA 0.661 63.307 63.100 -0.757 0.000 0.779 174 P CB 0.201 31.496 31.700 -0.675 0.000 0.780 175 K N -0.742 119.464 120.400 -0.323 0.000 2.505 175 K HA 0.179 4.524 4.320 0.042 0.000 0.192 175 K C 0.529 177.038 176.600 -0.152 0.000 1.025 175 K CA 0.302 56.474 56.287 -0.192 0.000 1.086 175 K CB -0.142 32.272 32.500 -0.143 0.000 0.840 175 K HN 0.041 nan 8.250 nan 0.000 0.514 176 S N -0.153 115.444 115.700 -0.171 0.000 2.526 176 S HA 0.326 4.821 4.470 0.042 0.000 0.293 176 S C 0.437 175.001 174.600 -0.061 0.000 1.092 176 S CA -0.659 57.482 58.200 -0.098 0.000 0.980 176 S CB 1.350 64.497 63.200 -0.088 0.000 1.048 176 S HN 0.025 nan 8.310 nan 0.000 0.483 177 K N 1.796 122.177 120.400 -0.031 0.000 2.487 177 K HA 0.133 4.478 4.320 0.042 0.000 0.192 177 K C 0.050 176.649 176.600 -0.002 0.000 1.027 177 K CA 0.293 56.575 56.287 -0.008 0.000 1.054 177 K CB 0.082 32.581 32.500 -0.000 0.000 0.824 177 K HN 0.435 nan 8.250 nan 0.000 0.510 178 K N 2.290 122.686 120.400 -0.006 0.000 2.447 178 K HA -0.068 4.277 4.320 0.042 0.000 0.281 178 K C -0.520 176.046 176.600 -0.056 0.000 1.031 178 K CA 0.532 56.816 56.287 -0.006 0.000 1.019 178 K CB 0.305 32.809 32.500 0.006 0.000 0.918 178 K HN 0.208 nan 8.250 nan 0.000 0.476 179 D N 1.281 121.627 120.400 -0.090 0.000 2.699 179 D HA -0.144 4.521 4.640 0.042 0.000 0.239 179 D C -0.194 175.651 176.300 -0.757 0.000 1.136 179 D CA 1.300 55.087 54.000 -0.353 0.000 0.668 179 D CB -1.370 39.259 40.800 -0.285 0.000 1.060 179 D HN 0.737 nan 8.370 nan 0.000 0.429 180 T N -3.788 110.578 114.554 -0.315 0.000 2.916 180 T HA 0.741 5.116 4.350 0.042 0.000 0.292 180 T C -0.173 174.616 174.700 0.149 0.000 1.064 180 T CA -0.620 61.345 62.100 -0.224 0.000 1.011 180 T CB 3.230 72.048 68.868 -0.083 0.000 1.152 180 T HN 0.071 nan 8.240 nan 0.000 0.510 181 S N -0.411 115.422 115.700 0.221 0.000 2.776 181 S HA 0.819 5.314 4.470 0.042 0.000 0.292 181 S C -0.880 173.932 174.600 0.353 0.000 1.187 181 S CA -0.401 58.015 58.200 0.360 0.000 0.834 181 S CB 1.350 64.912 63.200 0.603 0.000 1.199 181 S HN 1.326 nan 8.310 nan 0.000 0.514 182 T N 0.050 114.816 114.554 0.353 0.000 2.940 182 T HA 0.602 4.977 4.350 0.042 0.000 0.288 182 T C -2.370 172.524 174.700 0.322 0.000 1.033 182 T CA -1.804 60.512 62.100 0.359 0.000 1.033 182 T CB 1.129 70.117 68.868 0.201 0.000 1.079 182 T HN 0.284 nan 8.240 nan 0.000 0.496 183 P HA -0.055 nan 4.420 nan 0.000 0.216 183 P C 1.591 178.839 177.300 -0.087 0.000 1.150 183 P CA 1.520 64.550 63.100 -0.116 0.000 0.837 183 P CB -0.204 31.435 31.700 -0.102 0.000 0.786 184 A N -0.067 122.672 122.820 -0.135 0.000 1.873 184 A HA -0.065 4.280 4.320 0.042 0.000 0.215 184 A C 2.335 179.664 177.584 -0.426 0.000 1.186 184 A CA 2.027 53.720 52.037 -0.573 0.000 0.616 184 A CB -1.635 17.149 19.000 -0.359 0.000 0.823 184 A HN 0.172 nan 8.150 nan 0.000 0.442 185 A N -1.126 121.618 122.820 -0.126 0.000 1.873 185 A HA -0.149 4.196 4.320 0.042 0.000 0.218 185 A C 2.105 179.701 177.584 0.020 0.000 1.193 185 A CA 1.819 53.839 52.037 -0.028 0.000 0.629 185 A CB -0.872 18.174 19.000 0.077 0.000 0.826 185 A HN 0.589 nan 8.150 nan 0.000 0.447 186 F N 0.670 120.596 119.950 -0.040 0.000 2.134 186 F HA -0.005 4.547 4.527 0.042 0.000 0.299 186 F C 2.452 178.206 175.800 -0.076 0.000 1.097 186 F CA 1.543 59.533 58.000 -0.017 0.000 1.264 186 F CB -0.515 38.545 39.000 0.100 0.000 1.001 186 F HN 0.243 nan 8.300 nan 0.000 0.479 187 G N -0.376 108.469 108.800 0.076 0.000 2.408 187 G HA2 -0.235 3.750 3.960 0.042 0.000 0.217 187 G HA3 -0.235 3.750 3.960 0.042 0.000 0.217 187 G C 1.705 176.617 174.900 0.019 0.000 1.150 187 G CA 0.657 45.806 45.100 0.082 0.000 0.776 187 G HN 0.286 nan 8.290 nan 0.000 0.542 188 K N -0.191 120.127 120.400 -0.137 0.000 2.148 188 K HA -0.022 4.323 4.320 0.042 0.000 0.204 188 K C 2.674 179.246 176.600 -0.048 0.000 1.050 188 K CA 1.352 57.600 56.287 -0.066 0.000 0.942 188 K CB -0.170 32.249 32.500 -0.136 0.000 0.724 188 K HN 0.170 nan 8.250 nan 0.000 0.446 189 T N 1.699 116.192 114.554 -0.102 0.000 2.821 189 T HA -0.038 4.337 4.350 0.042 0.000 0.267 189 T C 1.743 176.373 174.700 -0.116 0.000 1.046 189 T CA 0.825 62.846 62.100 -0.132 0.000 1.139 189 T CB -0.045 68.691 68.868 -0.221 0.000 0.871 189 T HN 0.105 nan 8.240 nan 0.000 0.454 190 L N 1.214 122.369 121.223 -0.113 0.000 2.141 190 L HA -0.068 4.297 4.340 0.042 0.000 0.209 190 L C 2.588 179.558 176.870 0.166 0.000 1.094 190 L CA 0.898 55.748 54.840 0.018 0.000 0.763 190 L CB -0.412 41.645 42.059 -0.005 0.000 0.908 190 L HN 0.232 nan 8.230 nan 0.000 0.437 191 N N 0.599 119.375 118.700 0.127 0.000 2.142 191 N HA -0.181 4.584 4.740 0.042 0.000 0.186 191 N C 1.718 177.263 175.510 0.058 0.000 1.023 191 N CA 1.492 54.623 53.050 0.136 0.000 0.852 191 N CB 0.092 38.643 38.487 0.107 0.000 0.998 191 N HN 0.128 nan 8.380 nan 0.000 0.424 192 K N -0.335 120.079 120.400 0.025 0.000 2.217 192 K HA 0.086 4.431 4.320 0.042 0.000 0.202 192 K C 1.801 178.395 176.600 -0.010 0.000 1.051 192 K CA 0.526 56.813 56.287 0.001 0.000 0.952 192 K CB 0.087 32.581 32.500 -0.010 0.000 0.736 192 K HN 0.199 nan 8.250 nan 0.000 0.453 193 L N -0.114 121.101 121.223 -0.013 0.000 2.202 193 L HA 0.034 4.399 4.340 0.042 0.000 0.205 193 L C 1.803 178.658 176.870 -0.027 0.000 1.083 193 L CA 0.957 55.783 54.840 -0.022 0.000 0.790 193 L CB 0.129 42.167 42.059 -0.035 0.000 0.942 193 L HN 0.168 nan 8.230 nan 0.000 0.452 194 I N -1.885 118.668 120.570 -0.029 0.000 3.570 194 I HA 0.056 4.251 4.170 0.042 0.000 0.270 194 I C 2.425 178.424 176.117 -0.197 0.000 1.162 194 I CA 0.694 61.921 61.300 -0.121 0.000 1.413 194 I CB -0.110 37.798 38.000 -0.154 0.000 1.437 194 I HN -0.024 nan 8.210 nan 0.000 0.457 195 A N 0.435 123.144 122.820 -0.184 0.000 1.897 195 A HA 0.016 4.361 4.320 0.042 0.000 0.215 195 A C 1.235 178.773 177.584 -0.076 0.000 1.181 195 A CA 1.333 53.265 52.037 -0.176 0.000 0.620 195 A CB -0.193 18.790 19.000 -0.027 0.000 0.821 195 A HN 0.401 nan 8.150 nan 0.000 0.443 196 N N -0.247 118.432 118.700 -0.036 0.000 2.644 196 N HA 0.301 5.066 4.740 0.042 0.000 0.313 196 N C 0.107 175.606 175.510 -0.019 0.000 1.863 196 N CA 0.509 53.547 53.050 -0.021 0.000 0.918 196 N CB 1.100 39.586 38.487 -0.002 0.000 1.320 196 N HN 0.399 nan 8.380 nan 0.000 0.490 197 G N 0.388 109.171 108.800 -0.029 0.000 3.122 197 G HA2 0.280 4.265 3.960 0.042 0.000 0.180 197 G HA3 0.280 4.265 3.960 0.042 0.000 0.180 197 G C 0.394 175.282 174.900 -0.020 0.000 1.279 197 G CA -0.411 44.675 45.100 -0.023 0.000 0.987 197 G HN 0.185 nan 8.290 nan 0.000 0.589 198 K N -0.272 120.119 120.400 -0.015 0.000 2.440 198 K HA 0.382 4.727 4.320 0.042 0.000 0.206 198 K C 0.149 176.745 176.600 -0.007 0.000 1.025 198 K CA -0.354 55.926 56.287 -0.011 0.000 1.135 198 K CB 0.053 32.549 32.500 -0.006 0.000 0.856 198 K HN 0.181 nan 8.250 nan 0.000 0.502 199 L N 2.647 123.863 121.223 -0.011 0.000 2.467 199 L HA 0.032 4.397 4.340 0.042 0.000 0.270 199 L C 0.935 177.802 176.870 -0.006 0.000 1.205 199 L CA -0.321 54.518 54.840 -0.001 0.000 0.828 199 L CB 0.597 42.652 42.059 -0.006 0.000 1.101 199 L HN 0.323 nan 8.230 nan 0.000 0.479 200 S N 1.492 117.196 115.700 0.006 0.000 2.596 200 S HA 0.045 4.540 4.470 0.042 0.000 0.260 200 S C 0.914 175.499 174.600 -0.025 0.000 1.336 200 S CA -0.310 57.886 58.200 -0.006 0.000 0.993 200 S CB 0.941 64.147 63.200 0.009 0.000 0.923 200 S HN 0.788 nan 8.310 nan 0.000 0.567 201 K N 0.528 120.901 120.400 -0.045 0.000 2.097 201 K HA -0.147 4.198 4.320 0.042 0.000 0.205 201 K C 1.452 177.992 176.600 -0.099 0.000 1.050 201 K CA 1.686 57.933 56.287 -0.067 0.000 0.938 201 K CB -0.353 32.106 32.500 -0.067 0.000 0.718 201 K HN 0.673 nan 8.250 nan 0.000 0.442 202 E N 0.966 121.079 120.200 -0.144 0.000 2.047 202 E HA -0.117 4.258 4.350 0.042 0.000 0.191 202 E C 1.898 178.374 176.600 -0.206 0.000 0.987 202 E CA 1.372 57.582 56.400 -0.316 0.000 0.799 202 E CB -0.130 29.286 29.700 -0.473 0.000 0.752 202 E HN 0.347 nan 8.360 nan 0.000 0.449 203 N N 0.440 119.136 118.700 -0.006 0.000 2.142 203 N HA -0.133 4.632 4.740 0.042 0.000 0.186 203 N C 1.545 177.143 175.510 0.148 0.000 1.023 203 N CA 1.013 54.173 53.050 0.184 0.000 0.852 203 N CB -0.147 38.440 38.487 0.166 0.000 0.998 203 N HN 0.071 nan 8.380 nan 0.000 0.424 204 K N 1.179 121.599 120.400 0.033 0.000 2.057 204 K HA -0.124 4.221 4.320 0.042 0.000 0.207 204 K C 1.933 178.514 176.600 -0.031 0.000 1.049 204 K CA 1.317 57.591 56.287 -0.022 0.000 0.931 204 K CB 0.042 32.506 32.500 -0.060 0.000 0.714 204 K HN 0.018 nan 8.250 nan 0.000 0.440 205 K N -0.345 120.038 120.400 -0.028 0.000 2.062 205 K HA -0.145 4.200 4.320 0.042 0.000 0.205 205 K C 1.980 178.597 176.600 0.029 0.000 1.051 205 K CA 1.181 57.443 56.287 -0.041 0.000 0.941 205 K CB -0.251 32.202 32.500 -0.079 0.000 0.719 205 K HN 0.152 nan 8.250 nan 0.000 0.440 206 F N 1.495 121.403 119.950 -0.069 0.000 2.102 206 F HA -0.194 4.358 4.527 0.042 0.000 0.298 206 F C 1.733 177.550 175.800 0.029 0.000 1.105 206 F CA 1.206 59.214 58.000 0.014 0.000 1.239 206 F CB -0.613 38.464 39.000 0.129 0.000 0.991 206 F HN 0.060 nan 8.300 nan 0.000 0.474 207 L N 0.509 121.650 121.223 -0.137 0.000 2.017 207 L HA -0.159 4.206 4.340 0.042 0.000 0.208 207 L C 2.199 178.962 176.870 -0.179 0.000 1.073 207 L CA 1.833 56.509 54.840 -0.273 0.000 0.745 207 L CB -0.960 41.047 42.059 -0.086 0.000 0.894 207 L HN 0.278 nan 8.230 nan 0.000 0.432 208 L N -0.811 120.349 121.223 -0.104 0.000 2.201 208 L HA -0.176 4.189 4.340 0.042 0.000 0.212 208 L C 2.138 178.974 176.870 -0.056 0.000 1.105 208 L CA 0.888 55.692 54.840 -0.060 0.000 0.775 208 L CB -0.744 41.265 42.059 -0.083 0.000 0.913 208 L HN 0.304 nan 8.230 nan 0.000 0.440 209 D N 0.258 120.608 120.400 -0.082 0.000 2.117 209 D HA -0.157 4.508 4.640 0.042 0.000 0.197 209 D C 2.379 178.632 176.300 -0.078 0.000 0.987 209 D CA 1.150 55.111 54.000 -0.064 0.000 0.829 209 D CB -0.137 40.646 40.800 -0.029 0.000 0.961 209 D HN 0.270 nan 8.370 nan 0.000 0.460 210 L N -0.064 121.067 121.223 -0.154 0.000 2.042 210 L HA -0.152 4.213 4.340 0.042 0.000 0.210 210 L C 2.583 179.405 176.870 -0.080 0.000 1.076 210 L CA 0.961 55.712 54.840 -0.149 0.000 0.749 210 L CB -0.310 41.594 42.059 -0.258 0.000 0.893 210 L HN 0.025 nan 8.230 nan 0.000 0.432 211 M N -1.051 118.521 119.600 -0.046 0.000 2.254 211 M HA -0.150 4.355 4.480 0.042 0.000 0.265 211 M C 2.224 178.540 176.300 0.027 0.000 1.066 211 M CA 1.422 56.731 55.300 0.015 0.000 1.123 211 M CB -0.086 32.564 32.600 0.084 0.000 1.388 211 M HN 0.199 nan 8.290 nan 0.000 0.425 212 L N 0.148 121.384 121.223 0.021 0.000 2.093 212 L HA -0.179 4.186 4.340 0.042 0.000 0.208 212 L C 1.660 178.532 176.870 0.004 0.000 1.085 212 L CA 0.935 55.790 54.840 0.025 0.000 0.755 212 L CB -0.369 41.693 42.059 0.005 0.000 0.904 212 L HN 0.314 nan 8.230 nan 0.000 0.435 213 N N -0.116 118.575 118.700 -0.016 0.000 2.398 213 N HA -0.038 4.727 4.740 0.042 0.000 0.188 213 N C 0.154 175.639 175.510 -0.042 0.000 1.122 213 N CA 0.081 53.116 53.050 -0.024 0.000 0.866 213 N CB -0.487 37.984 38.487 -0.026 0.000 0.970 213 N HN 0.269 nan 8.380 nan 0.000 0.462 214 N N 1.384 120.058 118.700 -0.044 0.000 2.470 214 N HA 0.018 4.783 4.740 0.042 0.000 0.268 214 N C 0.758 176.241 175.510 -0.046 0.000 1.136 214 N CA 0.169 53.181 53.050 -0.063 0.000 0.961 214 N CB 0.761 39.219 38.487 -0.048 0.000 1.067 214 N HN -0.220 nan 8.380 nan 0.000 0.468 215 K N 1.616 121.981 120.400 -0.059 0.000 2.379 215 K HA 0.094 4.440 4.320 0.042 0.000 0.194 215 K C 0.826 177.410 176.600 -0.026 0.000 1.031 215 K CA 0.263 56.529 56.287 -0.035 0.000 1.037 215 K CB 0.239 32.719 32.500 -0.032 0.000 0.824 215 K HN 0.587 nan 8.250 nan 0.000 0.516 216 S N 0.333 116.013 115.700 -0.034 0.000 2.507 216 S HA -0.058 4.437 4.470 0.042 0.000 0.235 216 S C 1.577 176.168 174.600 -0.016 0.000 0.988 216 S CA 0.948 59.137 58.200 -0.019 0.000 0.944 216 S CB 0.062 63.254 63.200 -0.014 0.000 0.762 216 S HN 0.414 nan 8.310 nan 0.000 0.526 217 G N 0.653 109.444 108.800 -0.016 0.000 3.393 217 G HA2 0.146 4.131 3.960 0.042 0.000 0.255 217 G HA3 0.146 4.131 3.960 0.042 0.000 0.255 217 G C 0.252 175.143 174.900 -0.014 0.000 1.097 217 G CA -0.316 44.776 45.100 -0.014 0.000 0.780 217 G HN 0.232 nan 8.290 nan 0.000 0.540 218 D N 0.896 121.289 120.400 -0.012 0.000 2.265 218 D HA -0.103 4.562 4.640 0.042 0.000 0.208 218 D C 2.632 178.924 176.300 -0.013 0.000 0.977 218 D CA 1.623 55.618 54.000 -0.010 0.000 0.871 218 D CB 0.054 40.850 40.800 -0.007 0.000 0.925 218 D HN 0.448 nan 8.370 nan 0.000 0.485 219 T N -2.802 111.742 114.554 -0.017 0.000 3.107 219 T HA 0.227 4.602 4.350 0.042 0.000 0.249 219 T C 1.398 176.078 174.700 -0.034 0.000 1.096 219 T CA -0.041 62.047 62.100 -0.021 0.000 1.012 219 T CB 0.185 69.042 68.868 -0.019 0.000 0.977 219 T HN 0.008 nan 8.240 nan 0.000 0.527 220 L N -0.538 120.664 121.223 -0.034 0.000 2.638 220 L HA 0.533 4.898 4.340 0.042 0.000 0.205 220 L C 2.105 178.946 176.870 -0.049 0.000 1.696 220 L CA -0.807 54.005 54.840 -0.047 0.000 3.037 220 L CB -0.256 41.777 42.059 -0.043 0.000 2.844 220 L HN -0.081 nan 8.230 nan 0.000 0.836 221 I N 0.241 120.782 120.570 -0.049 0.000 2.264 221 I HA -0.285 3.910 4.170 0.042 0.000 0.248 221 I C 2.451 178.550 176.117 -0.030 0.000 1.111 221 I CA 1.471 62.743 61.300 -0.048 0.000 1.382 221 I CB -0.279 37.690 38.000 -0.052 0.000 1.060 221 I HN 0.420 nan 8.210 nan 0.000 0.418 222 K N 0.181 120.571 120.400 -0.017 0.000 2.160 222 K HA -0.280 4.065 4.320 0.042 0.000 0.206 222 K C 1.647 178.239 176.600 -0.014 0.000 1.047 222 K CA 1.992 58.277 56.287 -0.003 0.000 0.930 222 K CB -0.306 32.196 32.500 0.004 0.000 0.720 222 K HN 0.306 nan 8.250 nan 0.000 0.450 223 D N -0.420 119.965 120.400 -0.025 0.000 2.224 223 D HA -0.066 4.599 4.640 0.042 0.000 0.205 223 D C 1.816 178.093 176.300 -0.039 0.000 0.965 223 D CA 1.117 55.100 54.000 -0.028 0.000 0.852 223 D CB 0.080 40.863 40.800 -0.029 0.000 0.947 223 D HN 0.241 nan 8.370 nan 0.000 0.494 224 G N -0.053 108.718 108.800 -0.049 0.000 2.510 224 G HA2 0.076 4.061 3.960 0.042 0.000 0.212 224 G HA3 0.076 4.061 3.960 0.042 0.000 0.212 224 G C 0.669 175.519 174.900 -0.083 0.000 1.151 224 G CA 0.558 45.621 45.100 -0.062 0.000 0.817 224 G HN 0.271 nan 8.290 nan 0.000 0.534 225 V N -0.694 119.169 119.914 -0.085 0.000 2.834 225 V HA 0.580 4.725 4.120 0.042 0.000 0.301 225 V C -2.409 173.571 176.094 -0.191 0.000 1.066 225 V CA -2.423 59.783 62.300 -0.158 0.000 1.052 225 V CB 1.281 33.039 31.823 -0.107 0.000 1.021 225 V HN -0.010 nan 8.190 nan 0.000 0.480 226 P HA 0.221 nan 4.420 nan 0.000 0.271 226 P C 0.902 178.103 177.300 -0.165 0.000 1.218 226 P CA -0.296 62.646 63.100 -0.264 0.000 0.780 226 P CB 0.564 32.046 31.700 -0.363 0.000 0.901 227 K N 1.604 121.975 120.400 -0.047 0.000 2.159 227 K HA -0.262 4.083 4.320 0.042 0.000 0.217 227 K C 1.113 177.762 176.600 0.082 0.000 1.048 227 K CA 2.515 58.813 56.287 0.018 0.000 0.941 227 K CB -2.180 30.322 32.500 0.003 0.000 0.738 227 K HN 0.679 nan 8.250 nan 0.000 0.469 228 D N -1.730 118.756 120.400 0.142 0.000 2.348 228 D HA -0.006 4.659 4.640 0.042 0.000 0.216 228 D C 0.065 176.590 176.300 0.376 0.000 0.970 228 D CA 0.634 54.771 54.000 0.228 0.000 0.889 228 D CB -0.190 40.773 40.800 0.272 0.000 0.912 228 D HN 0.399 nan 8.370 nan 0.000 0.524 229 Y N 0.910 121.226 120.300 0.027 0.000 2.360 229 Y HA 0.412 4.987 4.550 0.041 0.000 0.337 229 Y C 0.429 176.363 175.900 0.057 0.000 1.039 229 Y CA -1.499 56.626 58.100 0.042 0.000 1.109 229 Y CB 1.090 39.566 38.460 0.026 0.000 1.201 229 Y HN -0.366 nan 8.280 nan 0.000 0.458 230 K N 2.049 122.558 120.400 0.182 0.000 2.172 230 K HA 0.626 4.971 4.320 0.042 0.000 0.276 230 K C -1.222 175.515 176.600 0.228 0.000 1.013 230 K CA -0.536 55.850 56.287 0.164 0.000 0.913 230 K CB 1.178 33.739 32.500 0.102 0.000 1.055 230 K HN 0.336 nan 8.250 nan 0.000 0.461 231 V N 2.327 122.345 119.914 0.173 0.000 2.444 231 V HA 0.481 4.626 4.120 0.042 0.000 0.294 231 V C -0.679 175.503 176.094 0.148 0.000 1.022 231 V CA -1.028 61.364 62.300 0.154 0.000 0.850 231 V CB 1.543 33.420 31.823 0.089 0.000 0.992 231 V HN 0.865 nan 8.190 nan 0.000 0.426 232 A N 4.686 127.631 122.820 0.208 0.000 2.256 232 A HA 0.758 5.103 4.320 0.042 0.000 0.317 232 A C -0.319 177.353 177.584 0.146 0.000 1.318 232 A CA -0.463 51.691 52.037 0.195 0.000 0.894 232 A CB 0.306 19.489 19.000 0.307 0.000 1.165 232 A HN 0.878 nan 8.150 nan 0.000 0.525 233 D N 1.520 121.966 120.400 0.077 0.000 2.493 233 D HA 0.654 5.319 4.640 0.042 0.000 0.239 233 D C -0.977 175.346 176.300 0.038 0.000 1.049 233 D CA -0.720 53.300 54.000 0.033 0.000 1.008 233 D CB 1.778 42.579 40.800 0.000 0.000 1.398 233 D HN 0.177 nan 8.370 nan 0.000 0.513 234 K N 0.253 120.671 120.400 0.030 0.000 2.541 234 K HA 0.372 4.717 4.320 0.042 0.000 0.250 234 K C -1.008 175.614 176.600 0.037 0.000 0.950 234 K CA -0.450 55.863 56.287 0.042 0.000 0.805 234 K CB 1.562 34.105 32.500 0.072 0.000 1.166 234 K HN 0.548 nan 8.250 nan 0.000 0.430 235 S N 1.430 117.144 115.700 0.024 0.000 2.713 235 S HA 0.932 5.427 4.470 0.042 0.000 0.283 235 S C 0.159 174.769 174.600 0.018 0.000 1.161 235 S CA -0.417 57.790 58.200 0.013 0.000 0.999 235 S CB 1.668 64.865 63.200 -0.006 0.000 1.039 235 S HN 0.725 nan 8.310 nan 0.000 0.548 236 G N -0.678 108.122 108.800 -0.000 0.000 2.677 236 G HA2 0.578 4.563 3.960 0.042 0.000 0.291 236 G HA3 0.578 4.563 3.960 0.042 0.000 0.291 236 G C -2.076 172.795 174.900 -0.047 0.000 1.435 236 G CA -0.723 44.368 45.100 -0.015 0.000 0.826 236 G HN 0.837 nan 8.290 nan 0.000 0.491 237 Q N -0.265 119.497 119.800 -0.063 0.000 2.281 237 Q HA 0.612 4.977 4.340 0.042 0.000 0.263 237 Q C -0.444 175.503 176.000 -0.089 0.000 0.989 237 Q CA -0.696 55.062 55.803 -0.075 0.000 0.852 237 Q CB 2.014 30.710 28.738 -0.069 0.000 1.337 237 Q HN 1.051 nan 8.270 nan 0.000 0.418 238 A N 3.343 126.107 122.820 -0.093 0.000 2.257 238 A HA 0.470 4.815 4.320 0.042 0.000 0.290 238 A C 0.698 178.232 177.584 -0.084 0.000 1.201 238 A CA -0.409 51.572 52.037 -0.094 0.000 0.863 238 A CB 0.247 19.198 19.000 -0.082 0.000 1.256 238 A HN 0.918 nan 8.150 nan 0.000 0.506 239 I N -0.466 120.029 120.570 -0.125 0.000 2.500 239 I HA -0.044 4.151 4.170 0.042 0.000 0.252 239 I C 1.102 177.195 176.117 -0.040 0.000 1.142 239 I CA 1.425 62.640 61.300 -0.142 0.000 1.451 239 I CB -0.269 37.515 38.000 -0.360 0.000 1.093 239 I HN 0.760 nan 8.210 nan 0.000 0.430 240 T N -3.561 111.030 114.554 0.060 0.000 2.918 240 T HA 0.397 4.772 4.350 0.042 0.000 0.286 240 T C -0.145 174.740 174.700 0.309 0.000 1.026 240 T CA -0.483 61.684 62.100 0.112 0.000 1.031 240 T CB 1.480 70.469 68.868 0.200 0.000 1.046 240 T HN 0.211 nan 8.240 nan 0.000 0.479 241 Y N 0.019 120.395 120.300 0.127 0.000 3.589 241 Y HA -0.134 4.443 4.550 0.044 0.000 0.218 241 Y C 1.407 177.376 175.900 0.116 0.000 1.234 241 Y CA 0.832 59.021 58.100 0.147 0.000 1.576 241 Y CB -2.473 36.146 38.460 0.265 0.000 1.487 241 Y HN 1.589 nan 8.280 nan 0.000 0.616 242 A N -1.176 121.732 122.820 0.148 0.000 2.783 242 A HA -0.231 4.114 4.320 0.042 0.000 0.292 242 A C 0.792 178.430 177.584 0.090 0.000 1.495 242 A CA 1.045 53.140 52.037 0.096 0.000 0.787 242 A CB -1.662 17.399 19.000 0.101 0.000 1.017 242 A HN 0.684 nan 8.150 nan 0.000 0.516 243 S N -0.258 115.488 115.700 0.077 0.000 2.429 243 S HA 0.437 4.932 4.470 0.042 0.000 0.292 243 S C 0.331 174.903 174.600 -0.048 0.000 1.183 243 S CA 0.092 58.287 58.200 -0.008 0.000 1.088 243 S CB 0.321 63.457 63.200 -0.107 0.000 1.018 243 S HN 0.669 nan 8.310 nan 0.000 0.511 244 R N 3.453 123.930 120.500 -0.038 0.000 2.502 244 R HA 0.490 4.855 4.340 0.042 0.000 0.300 244 R C -1.351 174.923 176.300 -0.043 0.000 0.984 244 R CA -0.424 55.650 56.100 -0.044 0.000 0.882 244 R CB 0.511 30.792 30.300 -0.031 0.000 1.180 244 R HN 0.469 nan 8.270 nan 0.000 0.444 245 N N 1.811 120.491 118.700 -0.032 0.000 2.357 245 N HA 0.389 5.154 4.740 0.042 0.000 0.284 245 N C -1.771 173.750 175.510 0.018 0.000 1.236 245 N CA -0.689 52.381 53.050 0.034 0.000 0.774 245 N CB 2.186 40.711 38.487 0.064 0.000 1.534 245 N HN 0.528 nan 8.380 nan 0.000 0.478 246 D N 0.070 120.477 120.400 0.013 0.000 2.859 246 D HA 0.506 5.171 4.640 0.042 0.000 0.223 246 D C -1.372 174.896 176.300 -0.054 0.000 1.218 246 D CA -0.452 53.537 54.000 -0.018 0.000 0.850 246 D CB 1.844 42.618 40.800 -0.043 0.000 1.656 246 D HN 0.257 nan 8.370 nan 0.000 0.484 247 V N -0.001 119.886 119.914 -0.045 0.000 2.823 247 V HA 1.083 5.228 4.120 0.042 0.000 0.312 247 V C -0.763 175.229 176.094 -0.171 0.000 1.072 247 V CA -0.578 61.656 62.300 -0.109 0.000 0.937 247 V CB 1.123 32.943 31.823 -0.006 0.000 1.013 247 V HN 0.829 nan 8.190 nan 0.000 0.430 248 A N 2.838 125.471 122.820 -0.311 0.000 2.610 248 A HA 0.895 5.240 4.320 0.042 0.000 0.291 248 A C -1.622 175.586 177.584 -0.626 0.000 1.086 248 A CA -0.574 51.256 52.037 -0.345 0.000 0.677 248 A CB 1.595 20.505 19.000 -0.151 0.000 1.278 248 A HN 0.913 nan 8.150 nan 0.000 0.414 249 F N 0.845 120.750 119.950 -0.075 0.000 2.388 249 F HA 0.536 5.088 4.527 0.041 0.000 0.358 249 F C 0.100 175.724 175.800 -0.294 0.000 1.122 249 F CA -0.593 57.276 58.000 -0.219 0.000 1.056 249 F CB 1.929 40.846 39.000 -0.139 0.000 1.155 249 F HN 0.225 nan 8.300 nan 0.000 0.461 250 V N 4.490 124.224 119.914 -0.300 0.000 2.370 250 V HA 0.272 4.417 4.120 0.042 0.000 0.283 250 V C -0.948 174.878 176.094 -0.447 0.000 1.023 250 V CA -0.998 61.176 62.300 -0.210 0.000 0.857 250 V CB 0.838 32.602 31.823 -0.098 0.000 0.985 250 V HN 0.499 nan 8.190 nan 0.000 0.443 251 Y N 5.695 125.943 120.300 -0.088 0.000 2.721 251 Y HA 0.347 4.921 4.550 0.041 0.000 0.328 251 Y C -1.791 173.862 175.900 -0.413 0.000 1.003 251 Y CA -2.432 55.558 58.100 -0.183 0.000 1.275 251 Y CB 1.178 39.573 38.460 -0.109 0.000 1.097 251 Y HN 0.496 nan 8.280 nan 0.000 0.514 252 P HA -0.173 nan 4.420 nan 0.000 0.220 252 P C 0.353 177.172 177.300 -0.802 0.000 1.144 252 P CA 1.486 63.604 63.100 -1.637 0.000 0.800 252 P CB 0.364 31.510 31.700 -0.923 0.000 0.772 257 E N 4.274 124.487 120.200 0.022 0.000 2.343 257 E HA 0.454 4.829 4.350 0.042 0.000 0.269 257 E C -2.073 174.480 176.600 -0.078 0.000 1.047 257 E CA -1.623 54.781 56.400 0.007 0.000 0.874 257 E CB 0.840 30.526 29.700 -0.023 0.000 1.033 257 E HN 0.389 nan 8.360 nan 0.000 0.409 258 P HA 0.232 nan 4.420 nan 0.000 0.279 258 P C -0.607 176.482 177.300 -0.352 0.000 1.276 258 P CA -0.352 62.435 63.100 -0.522 0.000 0.801 258 P CB 0.963 32.171 31.700 -0.820 0.000 1.127 259 I N 0.121 120.439 120.570 -0.421 0.000 2.359 259 I HA 0.182 4.377 4.170 0.042 0.000 0.294 259 I C 0.072 175.998 176.117 -0.319 0.000 0.987 259 I CA -1.044 60.001 61.300 -0.423 0.000 1.225 259 I CB 1.664 39.310 38.000 -0.590 0.000 1.366 259 I HN -0.028 nan 8.210 nan 0.000 0.466 260 V N 7.307 127.070 119.914 -0.252 0.000 2.432 260 V HA 0.224 4.369 4.120 0.042 0.000 0.271 260 V C -0.235 175.706 176.094 -0.256 0.000 1.046 260 V CA -0.399 61.758 62.300 -0.237 0.000 0.945 260 V CB 1.204 32.981 31.823 -0.077 0.000 0.992 260 V HN 0.361 nan 8.190 nan 0.000 0.471 261 L N 7.277 128.329 121.223 -0.286 0.000 2.349 261 L HA 0.694 5.059 4.340 0.042 0.000 0.278 261 L C -0.598 176.148 176.870 -0.205 0.000 0.996 261 L CA -0.027 54.688 54.840 -0.208 0.000 0.825 261 L CB 1.877 43.830 42.059 -0.177 0.000 1.243 261 L HN 0.398 nan 8.230 nan 0.000 0.412 262 V N 6.833 126.638 119.914 -0.182 0.000 2.409 262 V HA 0.531 4.676 4.120 0.042 0.000 0.291 262 V C -0.146 175.716 176.094 -0.387 0.000 1.020 262 V CA -0.350 61.759 62.300 -0.318 0.000 0.848 262 V CB 1.654 33.254 31.823 -0.371 0.000 0.990 262 V HN 0.613 nan 8.190 nan 0.000 0.430 263 I N 5.538 125.878 120.570 -0.383 0.000 2.439 263 I HA 0.478 4.673 4.170 0.042 0.000 0.283 263 I C -1.189 174.790 176.117 -0.230 0.000 1.023 263 I CA -0.224 60.899 61.300 -0.295 0.000 1.100 263 I CB 1.455 39.354 38.000 -0.169 0.000 1.238 263 I HN 0.347 nan 8.210 nan 0.000 0.445 264 F N 3.699 123.376 119.950 -0.455 0.000 2.469 264 F HA 0.640 5.193 4.527 0.044 0.000 0.332 264 F C 0.654 176.040 175.800 -0.690 0.000 1.103 264 F CA -1.175 56.444 58.000 -0.635 0.000 0.979 264 F CB 2.138 40.514 39.000 -1.042 0.000 1.137 264 F HN 0.359 nan 8.300 nan 0.000 0.463 265 T N 0.427 114.888 114.554 -0.155 0.000 2.906 265 T HA 0.819 5.194 4.350 0.042 0.000 0.295 265 T C -0.903 173.910 174.700 0.189 0.000 1.075 265 T CA -0.762 61.349 62.100 0.019 0.000 1.005 265 T CB 2.709 71.581 68.868 0.008 0.000 1.136 265 T HN 0.659 nan 8.240 nan 0.000 0.498 266 N N -0.311 118.596 118.700 0.345 0.000 3.106 266 N HA 0.553 5.318 4.740 0.042 0.000 0.253 266 N C -1.788 173.944 175.510 0.369 0.000 1.506 266 N CA -1.007 52.231 53.050 0.313 0.000 0.876 266 N CB 1.424 40.080 38.487 0.281 0.000 1.452 266 N HN 0.792 nan 8.380 nan 0.000 0.542 267 K N -1.182 119.436 120.400 0.364 0.000 2.409 267 K HA 0.391 4.736 4.320 0.042 0.000 0.252 267 K C -0.584 176.259 176.600 0.405 0.000 1.036 267 K CA -0.754 55.729 56.287 0.326 0.000 0.871 267 K CB 1.584 34.201 32.500 0.196 0.000 1.374 267 K HN 0.483 nan 8.250 nan 0.000 0.459 268 D N 0.340 120.939 120.400 0.332 0.000 2.323 268 D HA -0.008 4.657 4.640 0.042 0.000 0.209 268 D C -0.294 176.218 176.300 0.354 0.000 0.973 268 D CA 0.956 55.158 54.000 0.337 0.000 0.874 268 D CB 0.303 41.262 40.800 0.265 0.000 0.930 268 D HN 0.274 nan 8.370 nan 0.000 0.521 269 N N 0.697 119.545 118.700 0.247 0.000 2.361 269 N HA 0.081 4.846 4.740 0.042 0.000 0.302 269 N C 0.918 176.289 175.510 -0.232 0.000 1.074 269 N CA -0.372 52.718 53.050 0.067 0.000 0.850 269 N CB 2.629 41.128 38.487 0.021 0.000 1.228 269 N HN -0.167 nan 8.380 nan 0.000 0.491 270 K N 0.611 120.660 120.400 -0.585 0.000 2.074 270 K HA -0.143 4.202 4.320 0.042 0.000 0.209 270 K C 1.361 177.699 176.600 -0.438 0.000 1.048 270 K CA 1.765 57.472 56.287 -0.965 0.000 0.926 270 K CB 0.074 32.227 32.500 -0.578 0.000 0.713 270 K HN 0.601 nan 8.250 nan 0.000 0.444 271 S N -0.008 115.556 115.700 -0.226 0.000 2.556 271 S HA 0.075 4.570 4.470 0.042 0.000 0.216 271 S C -0.132 174.432 174.600 -0.060 0.000 0.970 271 S CA -0.562 57.569 58.200 -0.115 0.000 0.912 271 S CB 0.033 63.190 63.200 -0.072 0.000 0.790 271 S HN 0.108 nan 8.310 nan 0.000 0.504 272 D N 2.826 123.199 120.400 -0.045 0.000 2.390 272 D HA 0.200 4.865 4.640 0.042 0.000 0.236 272 D C 0.029 176.337 176.300 0.014 0.000 1.189 272 D CA 0.705 54.710 54.000 0.009 0.000 0.887 272 D CB 0.472 41.305 40.800 0.055 0.000 1.198 272 D HN 0.302 nan 8.370 nan 0.000 0.444 273 K N 1.691 122.105 120.400 0.024 0.000 2.221 273 K HA 0.404 4.749 4.320 0.042 0.000 0.258 273 K C -2.272 174.349 176.600 0.036 0.000 0.944 273 K CA -1.579 54.721 56.287 0.021 0.000 0.823 273 K CB 1.903 34.412 32.500 0.015 0.000 1.113 273 K HN 0.262 nan 8.250 nan 0.000 0.431 274 P HA 0.117 nan 4.420 nan 0.000 0.276 274 P C -1.030 176.285 177.300 0.025 0.000 1.244 274 P CA -0.503 62.612 63.100 0.026 0.000 0.801 274 P CB 0.554 32.257 31.700 0.006 0.000 1.006 275 N N 1.118 119.831 118.700 0.022 0.000 2.479 275 N HA 0.105 4.870 4.740 0.042 0.000 0.261 275 N C 0.158 175.623 175.510 -0.076 0.000 0.979 275 N CA -0.210 52.855 53.050 0.024 0.000 0.930 275 N CB 0.475 39.051 38.487 0.149 0.000 1.172 275 N HN 0.110 nan 8.380 nan 0.000 0.499 276 D N 1.744 122.111 120.400 -0.055 0.000 2.221 276 D HA -0.107 4.558 4.640 0.042 0.000 0.204 276 D C 1.315 177.541 176.300 -0.124 0.000 0.982 276 D CA 0.974 54.926 54.000 -0.080 0.000 0.857 276 D CB 0.462 41.235 40.800 -0.045 0.000 0.934 276 D HN 0.476 nan 8.370 nan 0.000 0.475 277 K N 0.270 120.606 120.400 -0.108 0.000 2.280 277 K HA -0.103 4.242 4.320 0.042 0.000 0.202 277 K C 1.936 178.318 176.600 -0.363 0.000 1.047 277 K CA 0.129 56.346 56.287 -0.117 0.000 0.942 277 K CB -0.243 32.297 32.500 0.066 0.000 0.739 277 K HN 0.195 nan 8.250 nan 0.000 0.457 278 L N 1.051 121.844 121.223 -0.716 0.000 2.083 278 L HA -0.120 4.245 4.340 0.042 0.000 0.209 278 L C 1.868 178.492 176.870 -0.409 0.000 1.083 278 L CA 1.504 55.775 54.840 -0.949 0.000 0.752 278 L CB -0.183 41.344 42.059 -0.885 0.000 0.899 278 L HN 0.063 nan 8.230 nan 0.000 0.433 279 I N -1.505 118.905 120.570 -0.266 0.000 2.500 279 I HA -0.190 4.005 4.170 0.042 0.000 0.252 279 I C 2.569 178.603 176.117 -0.138 0.000 1.142 279 I CA 1.019 62.217 61.300 -0.170 0.000 1.451 279 I CB -0.313 37.611 38.000 -0.126 0.000 1.093 279 I HN 0.297 nan 8.210 nan 0.000 0.430 280 S N 0.709 116.330 115.700 -0.131 0.000 2.353 280 S HA -0.234 4.261 4.470 0.042 0.000 0.222 280 S C 1.956 176.504 174.600 -0.087 0.000 1.035 280 S CA 1.681 59.826 58.200 -0.091 0.000 1.025 280 S CB -0.167 62.991 63.200 -0.070 0.000 0.902 280 S HN 0.412 nan 8.310 nan 0.000 0.440 281 E N -0.346 119.795 120.200 -0.099 0.000 2.150 281 E HA -0.084 4.291 4.350 0.042 0.000 0.193 281 E C 2.131 178.678 176.600 -0.088 0.000 0.985 281 E CA 1.387 57.747 56.400 -0.068 0.000 0.814 281 E CB -0.277 29.412 29.700 -0.018 0.000 0.752 281 E HN 0.506 nan 8.360 nan 0.000 0.466 282 T N 0.960 115.441 114.554 -0.122 0.000 2.746 282 T HA -0.153 4.223 4.350 0.042 0.000 0.267 282 T C 1.987 176.625 174.700 -0.103 0.000 1.039 282 T CA 1.274 63.299 62.100 -0.126 0.000 1.142 282 T CB -0.168 68.617 68.868 -0.138 0.000 0.866 282 T HN 0.239 nan 8.240 nan 0.000 0.444 283 A N 1.522 124.287 122.820 -0.092 0.000 1.877 283 A HA -0.119 4.226 4.320 0.042 0.000 0.216 283 A C 2.197 179.745 177.584 -0.061 0.000 1.186 283 A CA 2.093 54.089 52.037 -0.070 0.000 0.620 283 A CB -0.593 18.367 19.000 -0.067 0.000 0.822 283 A HN 0.483 nan 8.150 nan 0.000 0.443 284 K N -0.275 120.083 120.400 -0.070 0.000 2.044 284 K HA -0.190 4.155 4.320 0.042 0.000 0.210 284 K C 2.377 178.936 176.600 -0.067 0.000 1.049 284 K CA 1.854 58.098 56.287 -0.072 0.000 0.927 284 K CB -0.269 32.191 32.500 -0.066 0.000 0.713 284 K HN 0.444 nan 8.250 nan 0.000 0.443 285 S N -0.465 115.190 115.700 -0.075 0.000 2.355 285 S HA -0.092 4.403 4.470 0.042 0.000 0.222 285 S C 1.899 176.447 174.600 -0.088 0.000 1.031 285 S CA 1.293 59.441 58.200 -0.086 0.000 0.993 285 S CB -0.201 62.933 63.200 -0.109 0.000 0.859 285 S HN 0.215 nan 8.310 nan 0.000 0.453 286 V N 2.223 122.091 119.914 -0.076 0.000 2.427 286 V HA -0.104 4.041 4.120 0.042 0.000 0.248 286 V C 2.549 178.653 176.094 0.016 0.000 1.051 286 V CA 1.573 63.838 62.300 -0.058 0.000 1.048 286 V CB -0.532 31.285 31.823 -0.010 0.000 0.666 286 V HN 0.489 nan 8.190 nan 0.000 0.456 287 M N -0.523 119.117 119.600 0.068 0.000 2.279 287 M HA -0.146 4.359 4.480 0.042 0.000 0.264 287 M C 2.037 178.396 176.300 0.099 0.000 1.062 287 M CA 1.428 56.833 55.300 0.175 0.000 1.099 287 M CB -1.169 31.472 32.600 0.068 0.000 1.394 287 M HN 0.309 nan 8.290 nan 0.000 0.426 288 K N -0.098 120.294 120.400 -0.013 0.000 2.103 288 K HA -0.162 4.183 4.320 0.042 0.000 0.207 288 K C 1.735 178.280 176.600 -0.092 0.000 1.048 288 K CA 0.980 57.240 56.287 -0.044 0.000 0.930 288 K CB -0.110 32.352 32.500 -0.062 0.000 0.716 288 K HN 0.418 nan 8.250 nan 0.000 0.444 289 E N -0.314 119.764 120.200 -0.202 0.000 2.333 289 E HA -0.149 4.226 4.350 0.042 0.000 0.198 289 E C 1.117 177.425 176.600 -0.487 0.000 1.007 289 E CA 0.864 57.035 56.400 -0.380 0.000 0.845 289 E CB 0.028 29.384 29.700 -0.573 0.000 0.766 289 E HN 0.306 nan 8.360 nan 0.000 0.507 290 F N 0.124 120.065 119.950 -0.015 0.000 2.727 290 F HA 0.206 4.758 4.527 0.041 0.000 0.302 290 F C 1.123 176.928 175.800 0.010 0.000 1.097 290 F CA -0.254 57.743 58.000 -0.006 0.000 1.330 290 F CB 0.176 39.175 39.000 -0.000 0.000 1.084 290 F HN -0.169 nan 8.300 nan 0.000 0.578 291 A N 0.411 123.293 122.820 0.104 0.000 2.272 291 A HA 0.772 5.117 4.320 0.042 0.000 0.275 291 A C 0.349 177.952 177.584 0.033 0.000 1.096 291 A CA 0.019 52.102 52.037 0.077 0.000 0.822 291 A CB 0.108 19.144 19.000 0.060 0.000 1.088 291 A HN 0.195 nan 8.150 nan 0.000 0.495 298 A N 0.000 122.791 122.820 -0.048 0.000 2.254 298 A HA 0.000 4.345 4.320 0.042 0.000 0.244 298 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 298 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486