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 2y02_1_A DATA FIRST_RESID 33 DATA SEQUENCE AELLSQQWEA GMSLLMALVV LLIVAGNVLV IAAIGSTQRL QTLTNLFITS DATA SEQUENCE LACADLVVGL LVVPFGATLV VRGTWLWGSF LcELWTSLDV LCVTASIETL DATA SEQUENCE CVIAIDRYLA ITSPFRYQSL MTRARAKVII CTVWAISALV SFLPIMMHWW DATA SEQUENCE RDEDPQALKc YQDPGccDFV TNRAYAIASS IISFYIPLLI MIFVALRVYR DATA SEQUENCE EAKEQXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSRVML DATA SEQUENCE MREHKALKTL GIIMGVFTLC WLPFFLVNIV NVFNRDLVPD WLFVAFNWLG DATA SEQUENCE YANSAMNPII YCRSPDFRKA FKRLLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.578 177.584 -0.009 0.000 1.274 33 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 33 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 34 E N 0.478 120.676 120.200 -0.004 0.000 2.268 34 E HA 0.017 4.349 4.350 -0.031 0.000 0.195 34 E C 1.692 178.299 176.600 0.012 0.000 0.995 34 E CA 1.027 57.429 56.400 0.003 0.000 0.836 34 E CB -0.129 29.572 29.700 0.002 0.000 0.763 34 E HN 0.603 nan 8.360 nan 0.000 0.491 35 L N 0.102 121.331 121.223 0.010 0.000 2.131 35 L HA -0.133 4.189 4.340 -0.031 0.000 0.206 35 L C 2.273 179.160 176.870 0.028 0.000 1.087 35 L CA 0.251 55.101 54.840 0.016 0.000 0.767 35 L CB -0.149 41.916 42.059 0.009 0.000 0.917 35 L HN 0.180 nan 8.230 nan 0.000 0.441 36 L N -0.496 120.740 121.223 0.023 0.000 2.141 36 L HA -0.160 4.162 4.340 -0.031 0.000 0.209 36 L C 2.771 179.683 176.870 0.070 0.000 1.094 36 L CA 1.870 56.730 54.840 0.034 0.000 0.763 36 L CB -0.569 41.490 42.059 -0.000 0.000 0.908 36 L HN 0.273 nan 8.230 nan 0.000 0.437 37 S N -1.510 114.221 115.700 0.051 0.000 2.371 37 S HA -0.213 4.239 4.470 -0.031 0.000 0.224 37 S C 1.925 176.610 174.600 0.141 0.000 1.029 37 S CA 1.168 59.421 58.200 0.087 0.000 0.978 37 S CB -0.217 63.003 63.200 0.034 0.000 0.833 37 S HN 0.599 nan 8.310 nan 0.000 0.466 38 Q N 0.389 120.240 119.800 0.085 0.000 2.084 38 Q HA -0.183 4.139 4.340 -0.031 0.000 0.202 38 Q C 2.473 178.515 176.000 0.071 0.000 0.978 38 Q CA 1.789 57.632 55.803 0.067 0.000 0.844 38 Q CB -0.244 28.515 28.738 0.036 0.000 0.898 38 Q HN 0.746 nan 8.270 nan 0.000 0.426 39 Q N -0.334 119.515 119.800 0.082 0.000 2.046 39 Q HA -0.213 4.108 4.340 -0.031 0.000 0.200 39 Q C 1.786 177.835 176.000 0.083 0.000 0.975 39 Q CA 1.420 57.262 55.803 0.066 0.000 0.836 39 Q CB -0.231 28.547 28.738 0.067 0.000 0.896 39 Q HN 0.462 nan 8.270 nan 0.000 0.428 40 W N 1.656 122.937 121.300 -0.033 0.000 2.355 40 W HA -0.171 4.470 4.660 -0.031 0.000 0.309 40 W C 1.867 178.363 176.519 -0.039 0.000 1.206 40 W CA 1.938 59.260 57.345 -0.039 0.000 1.284 40 W CB -0.028 29.409 29.460 -0.039 0.000 1.145 40 W HN 0.251 nan 8.180 nan 0.000 0.502 41 E N -0.325 119.984 120.200 0.181 0.000 2.058 41 E HA -0.252 4.079 4.350 -0.031 0.000 0.194 41 E C 2.253 178.776 176.600 -0.128 0.000 0.997 41 E CA 1.483 57.897 56.400 0.023 0.000 0.801 41 E CB -0.597 29.169 29.700 0.109 0.000 0.746 41 E HN 0.338 nan 8.360 nan 0.000 0.450 42 A N 0.986 123.758 122.820 -0.079 0.000 1.897 42 A HA -0.044 4.257 4.320 -0.031 0.000 0.215 42 A C 2.417 179.916 177.584 -0.142 0.000 1.181 42 A CA 1.551 53.535 52.037 -0.089 0.000 0.620 42 A CB -0.876 18.095 19.000 -0.048 0.000 0.821 42 A HN 0.351 nan 8.150 nan 0.000 0.443 43 G N -1.053 107.639 108.800 -0.179 0.000 2.422 43 G HA2 -0.126 3.816 3.960 -0.031 0.000 0.218 43 G HA3 -0.126 3.816 3.960 -0.031 0.000 0.218 43 G C 1.478 176.196 174.900 -0.304 0.000 1.140 43 G CA 1.412 46.386 45.100 -0.209 0.000 0.775 43 G HN 0.412 nan 8.290 nan 0.000 0.545 44 M N 0.985 120.297 119.600 -0.480 0.000 2.193 44 M HA 0.163 4.624 4.480 -0.031 0.000 0.265 44 M C 2.659 178.747 176.300 -0.352 0.000 1.071 44 M CA 1.126 56.083 55.300 -0.572 0.000 1.140 44 M CB -0.242 31.706 32.600 -1.086 0.000 1.369 44 M HN 0.107 nan 8.290 nan 0.000 0.423 45 S N 0.433 115.973 115.700 -0.268 0.000 2.387 45 S HA -0.161 4.290 4.470 -0.031 0.000 0.230 45 S C 1.768 176.291 174.600 -0.128 0.000 1.035 45 S CA 1.585 59.690 58.200 -0.158 0.000 1.014 45 S CB -0.587 62.546 63.200 -0.111 0.000 0.836 45 S HN 0.510 nan 8.310 nan 0.000 0.466 46 L N 0.825 121.965 121.223 -0.138 0.000 2.095 46 L HA 0.112 4.433 4.340 -0.031 0.000 0.204 46 L C 2.044 178.853 176.870 -0.101 0.000 1.080 46 L CA 1.021 55.798 54.840 -0.104 0.000 0.759 46 L CB -0.436 41.565 42.059 -0.097 0.000 0.914 46 L HN 0.248 nan 8.230 nan 0.000 0.439 47 L N -0.823 120.319 121.223 -0.134 0.000 2.017 47 L HA -0.211 4.110 4.340 -0.031 0.000 0.208 47 L C 2.356 179.168 176.870 -0.096 0.000 1.073 47 L CA 1.911 56.678 54.840 -0.122 0.000 0.745 47 L CB -0.619 41.341 42.059 -0.166 0.000 0.894 47 L HN 0.238 nan 8.230 nan 0.000 0.432 48 M N -0.241 119.289 119.600 -0.116 0.000 2.082 48 M HA -0.204 4.258 4.480 -0.031 0.000 0.258 48 M C 2.444 178.733 176.300 -0.019 0.000 1.069 48 M CA 2.046 57.313 55.300 -0.056 0.000 1.102 48 M CB -1.940 30.622 32.600 -0.063 0.000 1.336 48 M HN 0.462 nan 8.290 nan 0.000 0.404 49 A N -0.096 122.699 122.820 -0.042 0.000 1.933 49 A HA -0.143 4.159 4.320 -0.031 0.000 0.218 49 A C 2.216 179.786 177.584 -0.024 0.000 1.175 49 A CA 1.294 53.312 52.037 -0.032 0.000 0.628 49 A CB -0.826 18.149 19.000 -0.043 0.000 0.814 49 A HN 0.416 nan 8.150 nan 0.000 0.444 50 L N 0.366 121.571 121.223 -0.030 0.000 1.994 50 L HA -0.131 4.191 4.340 -0.031 0.000 0.208 50 L C 2.453 179.319 176.870 -0.007 0.000 1.071 50 L CA 2.300 57.126 54.840 -0.024 0.000 0.745 50 L CB -0.896 41.144 42.059 -0.032 0.000 0.892 50 L HN 0.205 nan 8.230 nan 0.000 0.431 51 V N -1.171 118.748 119.914 0.008 0.000 2.282 51 V HA -0.309 3.792 4.120 -0.031 0.000 0.249 51 V C 2.574 178.693 176.094 0.041 0.000 1.057 51 V CA 1.768 64.092 62.300 0.040 0.000 1.032 51 V CB -1.113 30.764 31.823 0.090 0.000 0.645 51 V HN 0.353 nan 8.190 nan 0.000 0.447 52 V N -0.487 119.449 119.914 0.036 0.000 2.287 52 V HA -0.274 3.827 4.120 -0.031 0.000 0.248 52 V C 2.409 178.507 176.094 0.006 0.000 1.053 52 V CA 2.239 64.553 62.300 0.022 0.000 1.027 52 V CB -0.589 31.238 31.823 0.007 0.000 0.646 52 V HN 0.434 nan 8.190 nan 0.000 0.447 53 L N -0.937 120.284 121.223 -0.003 0.000 2.017 53 L HA -0.165 4.156 4.340 -0.031 0.000 0.208 53 L C 2.223 179.086 176.870 -0.012 0.000 1.073 53 L CA 1.824 56.657 54.840 -0.011 0.000 0.745 53 L CB -0.563 41.486 42.059 -0.017 0.000 0.894 53 L HN 0.276 nan 8.230 nan 0.000 0.432 54 L N -0.758 120.459 121.223 -0.010 0.000 2.046 54 L HA -0.194 4.127 4.340 -0.031 0.000 0.208 54 L C 2.268 179.132 176.870 -0.011 0.000 1.077 54 L CA 1.764 56.594 54.840 -0.016 0.000 0.747 54 L CB -0.423 41.629 42.059 -0.012 0.000 0.896 54 L HN 0.238 nan 8.230 nan 0.000 0.432 55 I N -1.974 118.601 120.570 0.008 0.000 2.179 55 I HA -0.266 3.885 4.170 -0.031 0.000 0.242 55 I C 2.267 178.395 176.117 0.019 0.000 1.088 55 I CA 1.146 62.458 61.300 0.020 0.000 1.357 55 I CB -0.434 37.588 38.000 0.037 0.000 1.051 55 I HN 0.045 nan 8.210 nan 0.000 0.409 56 V N 0.942 120.863 119.914 0.012 0.000 2.323 56 V HA -0.223 3.879 4.120 -0.031 0.000 0.244 56 V C 2.716 178.814 176.094 0.006 0.000 1.041 56 V CA 1.884 64.192 62.300 0.013 0.000 1.025 56 V CB -1.006 30.820 31.823 0.005 0.000 0.656 56 V HN 0.464 nan 8.190 nan 0.000 0.451 57 A N 0.763 123.577 122.820 -0.010 0.000 1.858 57 A HA -0.123 4.179 4.320 -0.031 0.000 0.216 57 A C 2.445 180.001 177.584 -0.046 0.000 1.190 57 A CA 2.103 54.125 52.037 -0.026 0.000 0.617 57 A CB -1.428 17.549 19.000 -0.039 0.000 0.827 57 A HN 0.524 nan 8.150 nan 0.000 0.443 58 G N -0.499 108.263 108.800 -0.063 0.000 2.442 58 G HA2 -0.276 3.666 3.960 -0.031 0.000 0.219 58 G HA3 -0.276 3.666 3.960 -0.031 0.000 0.219 58 G C 1.459 176.345 174.900 -0.024 0.000 1.141 58 G CA 1.119 46.157 45.100 -0.103 0.000 0.763 58 G HN 0.571 nan 8.290 nan 0.000 0.554 59 N N -0.096 118.624 118.700 0.034 0.000 2.368 59 N HA -0.012 4.709 4.740 -0.031 0.000 0.176 59 N C 2.329 177.909 175.510 0.116 0.000 1.021 59 N CA 0.556 53.667 53.050 0.101 0.000 0.888 59 N CB 0.189 38.736 38.487 0.100 0.000 0.995 59 N HN 0.165 nan 8.380 nan 0.000 0.437 60 V N 2.280 122.240 119.914 0.077 0.000 2.343 60 V HA -0.193 3.908 4.120 -0.031 0.000 0.247 60 V C 2.475 178.640 176.094 0.118 0.000 1.051 60 V CA 1.246 63.593 62.300 0.080 0.000 1.036 60 V CB -0.492 31.359 31.823 0.048 0.000 0.654 60 V HN 0.211 nan 8.190 nan 0.000 0.451 61 L N -0.543 120.743 121.223 0.105 0.000 2.012 61 L HA -0.201 4.121 4.340 -0.031 0.000 0.210 61 L C 2.493 179.622 176.870 0.432 0.000 1.073 61 L CA 1.431 56.387 54.840 0.194 0.000 0.748 61 L CB -0.725 41.307 42.059 -0.044 0.000 0.891 61 L HN 0.192 nan 8.230 nan 0.000 0.431 62 V N 0.090 120.272 119.914 0.447 0.000 2.332 62 V HA -0.313 3.788 4.120 -0.031 0.000 0.248 62 V C 2.284 178.595 176.094 0.363 0.000 1.055 62 V CA 2.005 64.642 62.300 0.562 0.000 1.038 62 V CB -0.350 31.768 31.823 0.492 0.000 0.651 62 V HN 0.317 nan 8.190 nan 0.000 0.450 63 I N 0.252 120.969 120.570 0.244 0.000 2.202 63 I HA -0.212 3.940 4.170 -0.031 0.000 0.242 63 I C 2.661 178.854 176.117 0.127 0.000 1.091 63 I CA 1.521 62.918 61.300 0.161 0.000 1.368 63 I CB -0.611 37.460 38.000 0.118 0.000 1.058 63 I HN 0.269 nan 8.210 nan 0.000 0.410 64 A N 0.709 123.609 122.820 0.133 0.000 1.902 64 A HA -0.171 4.130 4.320 -0.031 0.000 0.217 64 A C 2.543 180.180 177.584 0.088 0.000 1.181 64 A CA 1.864 53.961 52.037 0.100 0.000 0.623 64 A CB -0.925 18.136 19.000 0.102 0.000 0.818 64 A HN 0.431 nan 8.150 nan 0.000 0.443 65 A N 0.081 122.985 122.820 0.140 0.000 1.883 65 A HA -0.146 4.155 4.320 -0.031 0.000 0.217 65 A C 2.123 179.664 177.584 -0.073 0.000 1.186 65 A CA 1.733 53.791 52.037 0.034 0.000 0.624 65 A CB -0.662 18.364 19.000 0.043 0.000 0.822 65 A HN 0.519 nan 8.150 nan 0.000 0.444 66 I N -0.437 120.120 120.570 -0.021 0.000 2.315 66 I HA -0.129 4.022 4.170 -0.031 0.000 0.248 66 I C 2.446 178.535 176.117 -0.046 0.000 1.117 66 I CA 1.014 62.273 61.300 -0.068 0.000 1.404 66 I CB -0.487 37.516 38.000 0.006 0.000 1.071 66 I HN 0.385 nan 8.210 nan 0.000 0.419 67 G N -0.175 108.621 108.800 -0.006 0.000 2.776 67 G HA2 -0.103 3.838 3.960 -0.031 0.000 0.209 67 G HA3 -0.103 3.838 3.960 -0.031 0.000 0.209 67 G C 1.041 175.930 174.900 -0.020 0.000 1.145 67 G CA 0.884 45.978 45.100 -0.009 0.000 0.791 67 G HN 0.505 nan 8.290 nan 0.000 0.530 68 S N -1.695 113.985 115.700 -0.033 0.000 3.101 68 S HA 0.265 4.717 4.470 -0.031 0.000 0.252 68 S C -0.054 174.513 174.600 -0.056 0.000 0.920 68 S CA -0.248 57.932 58.200 -0.033 0.000 1.158 68 S CB 0.544 63.735 63.200 -0.014 0.000 1.125 68 S HN -0.048 nan 8.310 nan 0.000 0.608 69 T N 2.282 116.785 114.554 -0.084 0.000 3.089 69 T HA 0.332 4.663 4.350 -0.031 0.000 0.340 69 T C 0.368 175.000 174.700 -0.113 0.000 1.008 69 T CA -0.415 61.619 62.100 -0.110 0.000 1.096 69 T CB 1.608 70.375 68.868 -0.168 0.000 1.024 69 T HN -0.013 nan 8.240 nan 0.000 0.477 70 Q N 1.540 121.289 119.800 -0.085 0.000 2.112 70 Q HA -0.162 4.159 4.340 -0.031 0.000 0.206 70 Q C 2.359 178.307 176.000 -0.086 0.000 0.987 70 Q CA 1.530 57.288 55.803 -0.075 0.000 0.858 70 Q CB -0.171 28.534 28.738 -0.056 0.000 0.905 70 Q HN 0.467 nan 8.270 nan 0.000 0.420 71 R N 0.175 120.617 120.500 -0.095 0.000 2.170 71 R HA -0.097 4.224 4.340 -0.031 0.000 0.242 71 R C 1.152 177.370 176.300 -0.136 0.000 1.145 71 R CA 1.360 57.398 56.100 -0.103 0.000 0.984 71 R CB -0.360 29.878 30.300 -0.104 0.000 0.869 71 R HN 0.344 nan 8.270 nan 0.000 0.455 72 L N 0.241 121.354 121.223 -0.183 0.000 2.607 72 L HA 0.153 4.474 4.340 -0.031 0.000 0.228 72 L C 0.730 177.502 176.870 -0.163 0.000 1.123 72 L CA 0.192 54.887 54.840 -0.243 0.000 0.890 72 L CB 0.075 41.885 42.059 -0.414 0.000 1.103 72 L HN 0.258 nan 8.230 nan 0.000 0.468 73 Q N 0.577 120.308 119.800 -0.116 0.000 2.244 73 Q HA 0.063 4.384 4.340 -0.031 0.000 0.239 73 Q C 0.757 176.711 176.000 -0.078 0.000 0.890 73 Q CA -0.210 55.539 55.803 -0.089 0.000 0.964 73 Q CB -0.007 28.686 28.738 -0.076 0.000 1.076 73 Q HN 0.394 nan 8.270 nan 0.000 0.447 74 T N -3.020 111.492 114.554 -0.071 0.000 2.724 74 T HA 0.034 4.365 4.350 -0.031 0.000 0.324 74 T C 1.305 175.958 174.700 -0.080 0.000 1.071 74 T CA -0.276 61.794 62.100 -0.049 0.000 1.061 74 T CB 0.782 69.638 68.868 -0.021 0.000 0.990 74 T HN 0.226 nan 8.240 nan 0.000 0.543 75 L N 0.681 121.862 121.223 -0.071 0.000 2.093 75 L HA -0.055 4.266 4.340 -0.031 0.000 0.208 75 L C 3.225 179.925 176.870 -0.284 0.000 1.085 75 L CA 1.409 56.142 54.840 -0.180 0.000 0.755 75 L CB -1.199 40.803 42.059 -0.096 0.000 0.904 75 L HN 0.830 nan 8.230 nan 0.000 0.435 76 T N -0.394 114.141 114.554 -0.032 0.000 2.759 76 T HA -0.160 4.171 4.350 -0.031 0.000 0.269 76 T C 1.600 176.323 174.700 0.038 0.000 1.042 76 T CA 1.440 63.603 62.100 0.106 0.000 1.140 76 T CB -0.271 68.687 68.868 0.151 0.000 0.864 76 T HN 0.256 nan 8.240 nan 0.000 0.455 77 N N 0.711 119.396 118.700 -0.026 0.000 2.494 77 N HA 0.168 4.889 4.740 -0.031 0.000 0.182 77 N C 1.603 177.094 175.510 -0.033 0.000 1.076 77 N CA 0.239 53.289 53.050 0.001 0.000 0.908 77 N CB -0.311 38.173 38.487 -0.004 0.000 0.967 77 N HN 0.376 nan 8.380 nan 0.000 0.449 78 L N -0.725 120.394 121.223 -0.173 0.000 2.109 78 L HA -0.060 4.261 4.340 -0.031 0.000 0.207 78 L C 1.453 178.269 176.870 -0.091 0.000 1.086 78 L CA 0.853 55.573 54.840 -0.199 0.000 0.760 78 L CB -0.318 41.523 42.059 -0.363 0.000 0.910 78 L HN 0.031 nan 8.230 nan 0.000 0.437 79 F N -0.475 119.524 119.950 0.081 0.000 2.186 79 F HA -0.184 4.320 4.527 -0.039 0.000 0.299 79 F C 2.400 178.264 175.800 0.105 0.000 1.090 79 F CA 0.631 58.685 58.000 0.091 0.000 1.307 79 F CB -0.675 38.367 39.000 0.070 0.000 1.019 79 F HN -0.047 nan 8.300 nan 0.000 0.489 80 I N -0.167 120.547 120.570 0.240 0.000 2.226 80 I HA -0.233 3.919 4.170 -0.031 0.000 0.245 80 I C 2.250 178.491 176.117 0.206 0.000 1.100 80 I CA 1.447 62.865 61.300 0.196 0.000 1.374 80 I CB -1.721 36.328 38.000 0.081 0.000 1.057 80 I HN 0.150 nan 8.210 nan 0.000 0.413 81 T N 0.179 114.832 114.554 0.165 0.000 2.684 81 T HA -0.188 4.144 4.350 -0.031 0.000 0.267 81 T C 2.166 176.984 174.700 0.196 0.000 1.036 81 T CA 1.988 64.183 62.100 0.158 0.000 1.148 81 T CB -0.290 68.634 68.868 0.095 0.000 0.863 81 T HN 0.297 nan 8.240 nan 0.000 0.436 82 S N 0.716 116.560 115.700 0.240 0.000 2.370 82 S HA -0.103 4.348 4.470 -0.031 0.000 0.226 82 S C 1.993 176.829 174.600 0.392 0.000 1.033 82 S CA 0.969 59.384 58.200 0.359 0.000 1.011 82 S CB -0.496 62.972 63.200 0.447 0.000 0.852 82 S HN 0.288 nan 8.310 nan 0.000 0.457 83 L N 1.805 123.203 121.223 0.292 0.000 2.083 83 L HA 0.118 4.439 4.340 -0.031 0.000 0.209 83 L C 2.513 179.534 176.870 0.251 0.000 1.083 83 L CA 2.008 56.990 54.840 0.237 0.000 0.752 83 L CB -1.260 40.917 42.059 0.196 0.000 0.899 83 L HN 0.350 nan 8.230 nan 0.000 0.433 84 A N -1.744 121.228 122.820 0.252 0.000 1.972 84 A HA -0.228 4.073 4.320 -0.031 0.000 0.219 84 A C 2.388 180.094 177.584 0.203 0.000 1.169 84 A CA 1.754 53.927 52.037 0.226 0.000 0.635 84 A CB -1.362 17.775 19.000 0.228 0.000 0.810 84 A HN 0.607 nan 8.150 nan 0.000 0.446 85 C N -1.269 118.166 119.300 0.225 0.000 2.466 85 C HA 0.130 4.571 4.460 -0.031 0.000 0.278 85 C C 3.310 178.465 174.990 0.275 0.000 1.288 85 C CA 0.617 59.747 59.018 0.187 0.000 1.722 85 C CB -1.228 26.573 27.740 0.101 0.000 2.017 85 C HN 0.715 nan 8.230 nan 0.000 0.488 86 A N 0.926 124.010 122.820 0.440 0.000 1.877 86 A HA -0.208 4.093 4.320 -0.031 0.000 0.216 86 A C 1.794 179.524 177.584 0.244 0.000 1.186 86 A CA 2.180 54.470 52.037 0.421 0.000 0.620 86 A CB -0.632 18.535 19.000 0.278 0.000 0.822 86 A HN 0.540 nan 8.150 nan 0.000 0.443 87 D N -0.440 120.087 120.400 0.212 0.000 2.117 87 D HA -0.131 4.491 4.640 -0.031 0.000 0.197 87 D C 1.830 178.204 176.300 0.123 0.000 0.987 87 D CA 1.244 55.342 54.000 0.164 0.000 0.829 87 D CB -0.418 40.477 40.800 0.158 0.000 0.961 87 D HN 0.329 nan 8.370 nan 0.000 0.460 88 L N 0.772 122.070 121.223 0.126 0.000 2.046 88 L HA -0.123 4.198 4.340 -0.031 0.000 0.208 88 L C 2.191 179.106 176.870 0.075 0.000 1.077 88 L CA 1.282 56.175 54.840 0.088 0.000 0.747 88 L CB -0.524 41.583 42.059 0.080 0.000 0.896 88 L HN -0.131 nan 8.230 nan 0.000 0.432 89 V N -1.349 118.625 119.914 0.100 0.000 2.515 89 V HA -0.233 3.868 4.120 -0.031 0.000 0.250 89 V C 2.523 178.655 176.094 0.063 0.000 1.058 89 V CA 1.406 63.760 62.300 0.090 0.000 1.064 89 V CB -0.384 31.518 31.823 0.133 0.000 0.675 89 V HN 0.327 nan 8.190 nan 0.000 0.461 90 V N 0.957 120.901 119.914 0.050 0.000 2.407 90 V HA -0.173 3.929 4.120 -0.031 0.000 0.248 90 V C 2.567 178.645 176.094 -0.026 0.000 1.055 90 V CA 2.176 64.460 62.300 -0.026 0.000 1.049 90 V CB -1.213 30.600 31.823 -0.016 0.000 0.662 90 V HN 0.613 nan 8.190 nan 0.000 0.455 91 G N -0.692 108.119 108.800 0.017 0.000 2.403 91 G HA2 -0.127 3.814 3.960 -0.031 0.000 0.216 91 G HA3 -0.127 3.814 3.960 -0.031 0.000 0.216 91 G C 1.542 176.447 174.900 0.008 0.000 1.154 91 G CA 0.581 45.691 45.100 0.017 0.000 0.784 91 G HN 0.468 nan 8.290 nan 0.000 0.538 92 L N -0.900 120.333 121.223 0.016 0.000 2.249 92 L HA 0.304 4.625 4.340 -0.031 0.000 0.207 92 L C 2.398 179.271 176.870 0.005 0.000 1.090 92 L CA 0.433 55.274 54.840 0.001 0.000 0.802 92 L CB 0.011 42.076 42.059 0.011 0.000 0.947 92 L HN 0.180 nan 8.230 nan 0.000 0.453 93 L N -2.816 118.447 121.223 0.066 0.000 2.678 93 L HA 0.089 4.410 4.340 -0.031 0.000 0.211 93 L C 2.097 179.163 176.870 0.326 0.000 1.043 93 L CA -0.039 54.915 54.840 0.191 0.000 0.881 93 L CB 0.130 42.325 42.059 0.226 0.000 1.361 93 L HN -0.181 nan 8.230 nan 0.000 0.484 94 V N -0.105 119.916 119.914 0.178 0.000 2.244 94 V HA -0.208 3.894 4.120 -0.031 0.000 0.244 94 V C 2.351 178.538 176.094 0.156 0.000 1.042 94 V CA 1.715 64.121 62.300 0.178 0.000 1.006 94 V CB -0.222 31.448 31.823 -0.255 0.000 0.641 94 V HN 0.140 nan 8.190 nan 0.000 0.446 95 V N 0.415 120.280 119.914 -0.081 0.000 2.295 95 V HA -0.143 3.959 4.120 -0.031 0.000 0.246 95 V C 0.133 176.318 176.094 0.151 0.000 1.049 95 V CA 2.497 64.813 62.300 0.028 0.000 1.024 95 V CB -1.818 30.043 31.823 0.063 0.000 0.648 95 V HN 0.492 nan 8.190 nan 0.000 0.447 96 P HA -0.170 nan 4.420 nan 0.000 0.216 96 P C 1.607 178.823 177.300 -0.140 0.000 1.153 96 P CA 1.702 64.747 63.100 -0.091 0.000 0.858 96 P CB -0.134 31.415 31.700 -0.252 0.000 0.789 97 F N -0.471 119.393 119.950 -0.144 0.000 2.146 97 F HA -0.012 4.496 4.527 -0.032 0.000 0.298 97 F C 2.561 178.187 175.800 -0.289 0.000 1.096 97 F CA 1.836 59.609 58.000 -0.378 0.000 1.275 97 F CB -1.464 37.110 39.000 -0.710 0.000 1.008 97 F HN -0.078 nan 8.300 nan 0.000 0.480 98 G N -0.509 108.396 108.800 0.175 0.000 2.418 98 G HA2 -0.207 3.735 3.960 -0.031 0.000 0.217 98 G HA3 -0.207 3.735 3.960 -0.031 0.000 0.217 98 G C 1.931 177.180 174.900 0.582 0.000 1.158 98 G CA 0.852 46.249 45.100 0.495 0.000 0.771 98 G HN 0.450 nan 8.290 nan 0.000 0.545 99 A N 1.021 124.134 122.820 0.488 0.000 1.873 99 A HA -0.162 4.139 4.320 -0.031 0.000 0.218 99 A C 2.694 180.382 177.584 0.174 0.000 1.193 99 A CA 3.267 55.474 52.037 0.283 0.000 0.629 99 A CB -1.417 17.678 19.000 0.158 0.000 0.826 99 A HN 0.654 nan 8.150 nan 0.000 0.447 100 T N -2.208 112.433 114.554 0.145 0.000 2.881 100 T HA -0.122 4.209 4.350 -0.031 0.000 0.270 100 T C 1.708 176.494 174.700 0.144 0.000 1.068 100 T CA 1.551 63.731 62.100 0.133 0.000 1.131 100 T CB -0.386 68.624 68.868 0.236 0.000 0.871 100 T HN 0.236 nan 8.240 nan 0.000 0.479 101 L N 0.980 122.336 121.223 0.221 0.000 2.072 101 L HA 0.207 4.528 4.340 -0.031 0.000 0.205 101 L C 2.616 179.652 176.870 0.278 0.000 1.079 101 L CA 1.215 56.222 54.840 0.277 0.000 0.752 101 L CB -0.593 41.700 42.059 0.390 0.000 0.906 101 L HN 0.162 nan 8.230 nan 0.000 0.436 102 V N -1.419 118.677 119.914 0.302 0.000 2.427 102 V HA -0.197 3.904 4.120 -0.031 0.000 0.248 102 V C 2.374 178.664 176.094 0.326 0.000 1.051 102 V CA 1.458 63.931 62.300 0.288 0.000 1.048 102 V CB -0.116 31.800 31.823 0.155 0.000 0.666 102 V HN 0.308 nan 8.190 nan 0.000 0.456 103 V N -0.516 119.513 119.914 0.193 0.000 2.379 103 V HA -0.027 4.074 4.120 -0.031 0.000 0.243 103 V C 2.379 178.611 176.094 0.229 0.000 1.035 103 V CA 1.394 63.790 62.300 0.160 0.000 1.035 103 V CB -0.470 31.355 31.823 0.004 0.000 0.673 103 V HN 0.394 nan 8.190 nan 0.000 0.457 104 R N 0.021 120.607 120.500 0.143 0.000 2.300 104 R HA 0.209 4.530 4.340 -0.031 0.000 0.199 104 R C 1.776 178.131 176.300 0.092 0.000 0.920 104 R CA 0.763 56.915 56.100 0.087 0.000 1.046 104 R CB -0.305 29.994 30.300 -0.002 0.000 0.984 104 R HN 0.580 nan 8.270 nan 0.000 0.493 105 G N 1.655 110.539 108.800 0.140 0.000 2.175 105 G HA2 -0.326 3.616 3.960 -0.031 0.000 0.265 105 G HA3 -0.326 3.616 3.960 -0.031 0.000 0.265 105 G C 0.299 175.265 174.900 0.111 0.000 0.979 105 G CA 1.230 46.400 45.100 0.118 0.000 0.663 105 G HN 0.541 nan 8.290 nan 0.000 0.533 106 T N -4.391 110.226 114.554 0.106 0.000 2.792 106 T HA 0.506 4.837 4.350 -0.031 0.000 0.303 106 T C -0.697 174.095 174.700 0.153 0.000 1.310 106 T CA -0.512 61.666 62.100 0.130 0.000 1.007 106 T CB 1.841 70.751 68.868 0.071 0.000 1.335 106 T HN 0.838 nan 8.240 nan 0.000 0.504 107 W N 3.012 124.325 121.300 0.023 0.000 2.388 107 W HA 0.387 5.028 4.660 -0.032 0.000 0.308 107 W C -0.375 176.066 176.519 -0.130 0.000 1.263 107 W CA -0.920 56.427 57.345 0.004 0.000 1.286 107 W CB 0.516 30.035 29.460 0.098 0.000 1.294 107 W HN 0.704 nan 8.180 nan 0.000 0.493 108 L N 5.523 126.169 121.223 -0.962 0.000 2.592 108 L HA 0.018 4.339 4.340 -0.031 0.000 0.227 108 L C 0.818 177.076 176.870 -1.020 0.000 1.127 108 L CA 0.520 54.721 54.840 -1.066 0.000 0.884 108 L CB -0.088 41.088 42.059 -1.472 0.000 1.065 108 L HN 0.512 nan 8.230 nan 0.000 0.457 109 W N 0.041 120.940 121.300 -0.669 0.000 3.008 109 W HA 0.511 5.153 4.660 -0.030 0.000 0.355 109 W C 1.159 177.788 176.519 0.183 0.000 1.095 109 W CA 0.160 57.347 57.345 -0.264 0.000 1.738 109 W CB 0.444 29.686 29.460 -0.364 0.000 1.091 109 W HN 0.061 nan 8.180 nan 0.000 0.574 110 G N 0.550 109.643 108.800 0.488 0.000 2.756 110 G HA2 -0.259 3.682 3.960 -0.031 0.000 0.678 110 G HA3 -0.259 3.682 3.960 -0.031 0.000 0.678 110 G C 0.565 175.807 174.900 0.570 0.000 1.349 110 G CA -0.279 45.113 45.100 0.488 0.000 0.847 110 G HN -0.076 nan 8.290 nan 0.000 0.548 111 S N -0.790 115.139 115.700 0.382 0.000 2.355 111 S HA -0.034 4.417 4.470 -0.031 0.000 0.222 111 S C 2.016 176.788 174.600 0.287 0.000 1.031 111 S CA 2.283 60.660 58.200 0.295 0.000 0.993 111 S CB -0.339 63.014 63.200 0.256 0.000 0.859 111 S HN 0.819 nan 8.310 nan 0.000 0.453 112 F N 2.360 122.425 119.950 0.192 0.000 2.075 112 F HA -0.065 4.443 4.527 -0.032 0.000 0.297 112 F C 1.806 177.693 175.800 0.144 0.000 1.113 112 F CA 1.442 59.532 58.000 0.150 0.000 1.218 112 F CB -0.496 38.586 39.000 0.137 0.000 0.984 112 F HN 0.096 nan 8.300 nan 0.000 0.472 113 L N -0.459 120.878 121.223 0.190 0.000 2.191 113 L HA -0.245 4.077 4.340 -0.031 0.000 0.212 113 L C 2.807 179.716 176.870 0.064 0.000 1.103 113 L CA 1.083 55.960 54.840 0.062 0.000 0.769 113 L CB -0.946 41.285 42.059 0.287 0.000 0.908 113 L HN 0.499 nan 8.230 nan 0.000 0.438 114 c N 0.355 119.006 118.600 0.085 0.000 2.440 114 c HA -0.131 4.420 4.570 -0.031 0.000 0.278 114 c C 2.547 176.448 174.090 -0.316 0.000 1.295 114 c CA 0.945 57.019 56.329 -0.426 0.000 1.738 114 c CB -0.436 41.668 42.510 -0.677 0.000 1.987 114 c HN 0.523 nan 8.230 nan 0.000 0.492 115 E N -0.020 120.027 120.200 -0.256 0.000 2.046 115 E HA -0.154 4.177 4.350 -0.031 0.000 0.190 115 E C 2.003 178.363 176.600 -0.401 0.000 0.982 115 E CA 1.153 57.361 56.400 -0.319 0.000 0.800 115 E CB -0.314 29.273 29.700 -0.188 0.000 0.756 115 E HN 0.574 nan 8.360 nan 0.000 0.449 116 L N 0.559 121.510 121.223 -0.454 0.000 1.990 116 L HA -0.197 4.124 4.340 -0.031 0.000 0.213 116 L C 2.086 178.777 176.870 -0.298 0.000 1.072 116 L CA 1.891 56.501 54.840 -0.383 0.000 0.755 116 L CB -0.700 41.063 42.059 -0.493 0.000 0.889 116 L HN 0.319 nan 8.230 nan 0.000 0.432 117 W N 0.212 121.218 121.300 -0.490 0.000 2.321 117 W HA -0.246 4.395 4.660 -0.031 0.000 0.306 117 W C 2.350 178.596 176.519 -0.456 0.000 1.217 117 W CA 2.577 59.642 57.345 -0.465 0.000 1.257 117 W CB -0.862 28.308 29.460 -0.484 0.000 1.145 117 W HN 0.114 nan 8.180 nan 0.000 0.509 118 T N 0.074 114.175 114.554 -0.754 0.000 2.746 118 T HA -0.194 4.137 4.350 -0.031 0.000 0.267 118 T C 1.984 176.122 174.700 -0.937 0.000 1.039 118 T CA 1.978 63.416 62.100 -1.104 0.000 1.142 118 T CB -0.616 67.594 68.868 -1.096 0.000 0.866 118 T HN 0.127 nan 8.240 nan 0.000 0.444 119 S N 1.295 116.538 115.700 -0.762 0.000 2.356 119 S HA 0.021 4.472 4.470 -0.031 0.000 0.223 119 S C 2.036 176.158 174.600 -0.797 0.000 1.032 119 S CA 0.936 58.625 58.200 -0.853 0.000 1.005 119 S CB -0.452 62.141 63.200 -1.011 0.000 0.867 119 S HN 0.367 nan 8.310 nan 0.000 0.449 120 L N 1.403 122.292 121.223 -0.557 0.000 2.046 120 L HA -0.144 4.178 4.340 -0.031 0.000 0.208 120 L C 2.500 179.165 176.870 -0.341 0.000 1.077 120 L CA 1.258 55.906 54.840 -0.320 0.000 0.747 120 L CB -0.699 41.285 42.059 -0.126 0.000 0.896 120 L HN 0.285 nan 8.230 nan 0.000 0.432 121 D N 0.564 120.657 120.400 -0.511 0.000 2.108 121 D HA -0.180 4.442 4.640 -0.031 0.000 0.190 121 D C 2.124 178.191 176.300 -0.389 0.000 0.995 121 D CA 1.841 55.546 54.000 -0.492 0.000 0.834 121 D CB -0.057 40.282 40.800 -0.769 0.000 0.967 121 D HN 0.067 nan 8.370 nan 0.000 0.446 122 V N 1.038 120.676 119.914 -0.460 0.000 2.332 122 V HA -0.235 3.867 4.120 -0.031 0.000 0.248 122 V C 2.750 178.675 176.094 -0.283 0.000 1.055 122 V CA 1.622 63.722 62.300 -0.332 0.000 1.038 122 V CB -0.705 30.942 31.823 -0.293 0.000 0.651 122 V HN 0.236 nan 8.190 nan 0.000 0.450 123 L N 0.036 121.071 121.223 -0.313 0.000 2.012 123 L HA -0.202 4.119 4.340 -0.031 0.000 0.210 123 L C 2.405 179.166 176.870 -0.183 0.000 1.073 123 L CA 2.363 57.078 54.840 -0.209 0.000 0.748 123 L CB -0.819 41.166 42.059 -0.123 0.000 0.891 123 L HN 0.367 nan 8.230 nan 0.000 0.431 124 C N -2.048 117.171 119.300 -0.135 0.000 2.446 124 C HA -0.103 4.338 4.460 -0.031 0.000 0.277 124 C C 2.868 177.786 174.990 -0.120 0.000 1.275 124 C CA 0.889 59.860 59.018 -0.079 0.000 1.727 124 C CB -0.861 26.890 27.740 0.017 0.000 2.010 124 C HN 0.574 nan 8.230 nan 0.000 0.486 125 V N 0.872 120.675 119.914 -0.185 0.000 2.453 125 V HA -0.162 3.940 4.120 -0.031 0.000 0.247 125 V C 2.376 178.346 176.094 -0.206 0.000 1.048 125 V CA 2.679 64.820 62.300 -0.266 0.000 1.049 125 V CB -0.669 30.687 31.823 -0.779 0.000 0.672 125 V HN 0.652 nan 8.190 nan 0.000 0.457 126 T N 0.771 115.183 114.554 -0.236 0.000 2.674 126 T HA -0.114 4.217 4.350 -0.031 0.000 0.265 126 T C 2.054 176.571 174.700 -0.304 0.000 1.039 126 T CA 1.673 63.632 62.100 -0.235 0.000 1.150 126 T CB -0.654 68.090 68.868 -0.207 0.000 0.864 126 T HN 0.652 nan 8.240 nan 0.000 0.427 127 A N 1.611 124.180 122.820 -0.419 0.000 1.908 127 A HA -0.140 4.161 4.320 -0.031 0.000 0.218 127 A C 2.613 179.918 177.584 -0.465 0.000 1.181 127 A CA 2.137 53.778 52.037 -0.659 0.000 0.627 127 A CB -0.969 17.255 19.000 -1.292 0.000 0.818 127 A HN 0.454 nan 8.150 nan 0.000 0.445 128 S N -0.469 115.052 115.700 -0.298 0.000 2.343 128 S HA -0.156 4.295 4.470 -0.031 0.000 0.219 128 S C 1.879 176.207 174.600 -0.453 0.000 1.033 128 S CA 1.433 59.486 58.200 -0.244 0.000 1.014 128 S CB -0.477 62.727 63.200 0.007 0.000 0.915 128 S HN 0.522 nan 8.310 nan 0.000 0.435 129 I N 2.191 122.461 120.570 -0.500 0.000 2.286 129 I HA -0.147 4.004 4.170 -0.031 0.000 0.248 129 I C 2.045 177.936 176.117 -0.376 0.000 1.115 129 I CA 1.374 62.341 61.300 -0.555 0.000 1.392 129 I CB -0.548 37.255 38.000 -0.329 0.000 1.065 129 I HN 0.282 nan 8.210 nan 0.000 0.418 130 E N -0.707 119.303 120.200 -0.318 0.000 2.106 130 E HA -0.170 4.161 4.350 -0.031 0.000 0.192 130 E C 2.031 178.473 176.600 -0.263 0.000 0.984 130 E CA 1.722 57.960 56.400 -0.270 0.000 0.806 130 E CB -0.220 29.327 29.700 -0.255 0.000 0.750 130 E HN 0.481 nan 8.360 nan 0.000 0.458 131 T N 1.718 116.107 114.554 -0.275 0.000 2.746 131 T HA -0.122 4.209 4.350 -0.031 0.000 0.267 131 T C 1.966 176.536 174.700 -0.216 0.000 1.039 131 T CA 0.833 62.805 62.100 -0.214 0.000 1.142 131 T CB -0.185 68.607 68.868 -0.127 0.000 0.866 131 T HN 0.079 nan 8.240 nan 0.000 0.444 132 L N 0.311 121.381 121.223 -0.255 0.000 2.131 132 L HA -0.100 4.221 4.340 -0.031 0.000 0.210 132 L C 2.868 179.622 176.870 -0.194 0.000 1.092 132 L CA 0.680 55.386 54.840 -0.224 0.000 0.759 132 L CB -0.723 41.144 42.059 -0.320 0.000 0.903 132 L HN 0.376 nan 8.230 nan 0.000 0.435 133 C N -0.965 118.205 119.300 -0.217 0.000 2.436 133 C HA -0.146 4.295 4.460 -0.031 0.000 0.277 133 C C 2.833 177.713 174.990 -0.183 0.000 1.241 133 C CA 0.702 59.614 59.018 -0.177 0.000 1.721 133 C CB -0.466 27.169 27.740 -0.176 0.000 2.043 133 C HN 0.343 nan 8.230 nan 0.000 0.472 134 V N 0.927 120.690 119.914 -0.252 0.000 2.282 134 V HA -0.272 3.830 4.120 -0.031 0.000 0.249 134 V C 2.093 177.953 176.094 -0.390 0.000 1.057 134 V CA 2.320 64.400 62.300 -0.367 0.000 1.032 134 V CB -0.566 30.928 31.823 -0.549 0.000 0.645 134 V HN 0.537 nan 8.190 nan 0.000 0.447 135 I N 0.101 120.482 120.570 -0.315 0.000 2.208 135 I HA -0.265 3.886 4.170 -0.031 0.000 0.245 135 I C 2.596 178.688 176.117 -0.041 0.000 1.097 135 I CA 1.582 62.806 61.300 -0.126 0.000 1.363 135 I CB -0.519 37.472 38.000 -0.014 0.000 1.051 135 I HN 0.297 nan 8.210 nan 0.000 0.413 136 A N 0.747 123.532 122.820 -0.058 0.000 1.898 136 A HA -0.153 4.148 4.320 -0.031 0.000 0.216 136 A C 2.278 179.873 177.584 0.017 0.000 1.181 136 A CA 1.440 53.467 52.037 -0.017 0.000 0.620 136 A CB -0.789 18.188 19.000 -0.039 0.000 0.819 136 A HN 0.385 nan 8.150 nan 0.000 0.442 137 I N -0.294 120.268 120.570 -0.015 0.000 2.226 137 I HA -0.253 3.898 4.170 -0.031 0.000 0.245 137 I C 2.279 178.465 176.117 0.116 0.000 1.100 137 I CA 1.815 63.138 61.300 0.039 0.000 1.374 137 I CB -0.482 37.509 38.000 -0.014 0.000 1.057 137 I HN 0.413 nan 8.210 nan 0.000 0.413 138 D N 0.907 121.355 120.400 0.080 0.000 2.133 138 D HA -0.230 4.391 4.640 -0.031 0.000 0.192 138 D C 2.340 178.724 176.300 0.140 0.000 1.001 138 D CA 1.552 55.681 54.000 0.215 0.000 0.844 138 D CB 0.115 41.080 40.800 0.275 0.000 0.944 138 D HN 0.038 nan 8.370 nan 0.000 0.447 139 R N -0.717 119.827 120.500 0.073 0.000 2.092 139 R HA -0.137 4.185 4.340 -0.031 0.000 0.231 139 R C 2.301 178.592 176.300 -0.015 0.000 1.119 139 R CA 0.927 57.023 56.100 -0.006 0.000 0.970 139 R CB -1.277 29.030 30.300 0.013 0.000 0.864 139 R HN 0.460 nan 8.270 nan 0.000 0.440 140 Y N 1.270 121.541 120.300 -0.048 0.000 2.145 140 Y HA -0.222 4.308 4.550 -0.034 0.000 0.286 140 Y C 2.204 178.085 175.900 -0.032 0.000 1.145 140 Y CA 1.404 59.477 58.100 -0.045 0.000 1.148 140 Y CB -0.334 38.106 38.460 -0.034 0.000 0.981 140 Y HN -0.052 nan 8.280 nan 0.000 0.507 141 L N 0.221 121.513 121.223 0.116 0.000 2.046 141 L HA -0.116 4.206 4.340 -0.031 0.000 0.208 141 L C 2.513 179.339 176.870 -0.074 0.000 1.077 141 L CA 2.021 56.924 54.840 0.106 0.000 0.747 141 L CB -0.998 41.254 42.059 0.321 0.000 0.896 141 L HN 0.293 nan 8.230 nan 0.000 0.432 142 A N -1.249 121.351 122.820 -0.367 0.000 2.067 142 A HA -0.123 4.178 4.320 -0.031 0.000 0.219 142 A C 2.297 179.675 177.584 -0.342 0.000 1.158 142 A CA 1.680 53.281 52.037 -0.728 0.000 0.661 142 A CB -0.639 17.671 19.000 -1.151 0.000 0.801 142 A HN 0.498 nan 8.150 nan 0.000 0.452 143 I N -0.763 119.643 120.570 -0.273 0.000 2.867 143 I HA -0.083 4.069 4.170 -0.031 0.000 0.265 143 I C 2.329 178.311 176.117 -0.225 0.000 1.162 143 I CA 1.631 62.800 61.300 -0.218 0.000 1.471 143 I CB 0.349 38.226 38.000 -0.205 0.000 1.123 143 I HN 0.481 nan 8.210 nan 0.000 0.440 144 T N -3.788 110.578 114.554 -0.313 0.000 3.022 144 T HA 0.189 4.520 4.350 -0.031 0.000 0.250 144 T C 0.684 175.306 174.700 -0.131 0.000 1.060 144 T CA 0.094 62.023 62.100 -0.285 0.000 1.013 144 T CB 0.154 68.707 68.868 -0.525 0.000 0.982 144 T HN 0.121 nan 8.240 nan 0.000 0.508 145 S N 2.150 117.805 115.700 -0.075 0.000 2.539 145 S HA 0.325 4.776 4.470 -0.031 0.000 0.185 145 S C -2.285 172.370 174.600 0.091 0.000 1.181 145 S CA -0.815 57.405 58.200 0.033 0.000 1.216 145 S CB 1.373 64.614 63.200 0.068 0.000 1.476 145 S HN 0.219 nan 8.310 nan 0.000 0.395 146 P HA -0.133 nan 4.420 nan 0.000 0.220 146 P C 1.052 178.474 177.300 0.203 0.000 1.144 146 P CA 0.941 64.098 63.100 0.096 0.000 0.800 146 P CB 0.034 31.767 31.700 0.054 0.000 0.772 147 F N 0.718 120.706 119.950 0.064 0.000 2.219 147 F HA 0.063 4.582 4.527 -0.013 0.000 0.294 147 F C 2.405 178.249 175.800 0.073 0.000 1.086 147 F CA 0.803 58.840 58.000 0.062 0.000 1.330 147 F CB -0.199 38.821 39.000 0.034 0.000 1.047 147 F HN -0.324 nan 8.300 nan 0.000 0.495 148 R N -0.714 119.833 120.500 0.077 0.000 2.081 148 R HA -0.222 4.100 4.340 -0.031 0.000 0.235 148 R C 2.120 178.405 176.300 -0.024 0.000 1.131 148 R CA 1.676 57.776 56.100 -0.002 0.000 0.960 148 R CB -1.451 28.895 30.300 0.078 0.000 0.856 148 R HN 0.402 nan 8.270 nan 0.000 0.436 149 Y N 2.060 122.326 120.300 -0.057 0.000 2.081 149 Y HA -0.365 4.182 4.550 -0.005 0.000 0.280 149 Y C 2.722 178.570 175.900 -0.088 0.000 1.163 149 Y CA 2.379 60.453 58.100 -0.044 0.000 1.135 149 Y CB -0.349 38.104 38.460 -0.011 0.000 0.970 149 Y HN 0.054 nan 8.280 nan 0.000 0.498 150 Q N 0.365 120.160 119.800 -0.007 0.000 2.112 150 Q HA -0.211 4.111 4.340 -0.031 0.000 0.206 150 Q C 2.260 178.106 176.000 -0.256 0.000 0.987 150 Q CA 2.788 58.512 55.803 -0.133 0.000 0.858 150 Q CB -0.551 28.092 28.738 -0.158 0.000 0.905 150 Q HN 0.577 nan 8.270 nan 0.000 0.420 151 S N -1.546 113.954 115.700 -0.333 0.000 2.478 151 S HA 0.079 4.530 4.470 -0.031 0.000 0.222 151 S C 1.821 176.304 174.600 -0.194 0.000 1.008 151 S CA 0.412 58.446 58.200 -0.276 0.000 0.928 151 S CB -0.058 62.948 63.200 -0.324 0.000 0.781 151 S HN 0.361 nan 8.310 nan 0.000 0.518 152 L N 0.117 121.220 121.223 -0.201 0.000 2.130 152 L HA 0.296 4.617 4.340 -0.031 0.000 0.200 152 L C 1.077 177.823 176.870 -0.207 0.000 1.075 152 L CA 0.521 55.262 54.840 -0.165 0.000 0.768 152 L CB -0.160 41.826 42.059 -0.121 0.000 0.933 152 L HN 0.290 nan 8.230 nan 0.000 0.451 153 M N 1.591 120.974 119.600 -0.362 0.000 2.156 153 M HA 0.154 4.615 4.480 -0.031 0.000 0.345 153 M C 0.122 176.265 176.300 -0.262 0.000 1.398 153 M CA 0.360 55.428 55.300 -0.387 0.000 1.148 153 M CB 0.266 32.376 32.600 -0.815 0.000 1.663 153 M HN 0.209 nan 8.290 nan 0.000 0.464 154 T N 0.604 115.065 114.554 -0.156 0.000 2.910 154 T HA 0.553 4.884 4.350 -0.031 0.000 0.287 154 T C 1.115 175.761 174.700 -0.090 0.000 1.050 154 T CA -0.878 61.156 62.100 -0.111 0.000 1.011 154 T CB 2.132 70.948 68.868 -0.085 0.000 1.195 154 T HN 0.666 nan 8.240 nan 0.000 0.540 155 R N -0.035 120.418 120.500 -0.078 0.000 2.073 155 R HA 0.018 4.340 4.340 -0.031 0.000 0.234 155 R C 2.737 179.004 176.300 -0.055 0.000 1.134 155 R CA 1.399 57.453 56.100 -0.076 0.000 0.952 155 R CB -0.937 29.324 30.300 -0.066 0.000 0.850 155 R HN 0.807 nan 8.270 nan 0.000 0.433 156 A N 1.218 124.013 122.820 -0.042 0.000 1.978 156 A HA -0.193 4.108 4.320 -0.031 0.000 0.220 156 A C 2.056 179.633 177.584 -0.011 0.000 1.170 156 A CA 1.348 53.370 52.037 -0.025 0.000 0.636 156 A CB -0.331 18.654 19.000 -0.024 0.000 0.810 156 A HN 0.242 nan 8.150 nan 0.000 0.448 157 R N -1.022 119.469 120.500 -0.015 0.000 2.100 157 R HA 0.107 4.428 4.340 -0.031 0.000 0.220 157 R C 2.553 178.885 176.300 0.054 0.000 1.091 157 R CA 0.886 56.992 56.100 0.010 0.000 0.986 157 R CB -0.422 29.873 30.300 -0.010 0.000 0.888 157 R HN 0.485 nan 8.270 nan 0.000 0.444 158 A N 1.953 124.792 122.820 0.031 0.000 1.892 158 A HA -0.240 4.062 4.320 -0.031 0.000 0.218 158 A C 1.979 179.615 177.584 0.087 0.000 1.188 158 A CA 1.572 53.640 52.037 0.053 0.000 0.631 158 A CB -0.362 18.526 19.000 -0.188 0.000 0.822 158 A HN 0.193 nan 8.150 nan 0.000 0.447 159 K N -0.690 119.726 120.400 0.027 0.000 2.032 159 K HA -0.118 4.183 4.320 -0.031 0.000 0.209 159 K C 1.908 178.556 176.600 0.081 0.000 1.048 159 K CA 1.608 57.921 56.287 0.044 0.000 0.927 159 K CB -0.382 32.124 32.500 0.011 0.000 0.712 159 K HN 0.327 nan 8.250 nan 0.000 0.441 160 V N 1.548 121.505 119.914 0.070 0.000 2.343 160 V HA -0.246 3.855 4.120 -0.031 0.000 0.247 160 V C 2.136 178.291 176.094 0.103 0.000 1.051 160 V CA 1.614 63.956 62.300 0.071 0.000 1.036 160 V CB -0.378 31.473 31.823 0.046 0.000 0.654 160 V HN 0.278 nan 8.190 nan 0.000 0.451 161 I N -0.354 120.299 120.570 0.137 0.000 2.163 161 I HA -0.292 3.859 4.170 -0.031 0.000 0.243 161 I C 2.288 178.517 176.117 0.186 0.000 1.085 161 I CA 1.910 63.303 61.300 0.155 0.000 1.347 161 I CB -0.353 37.776 38.000 0.215 0.000 1.044 161 I HN 0.223 nan 8.210 nan 0.000 0.408 162 I N -0.106 120.626 120.570 0.271 0.000 2.179 162 I HA -0.328 3.823 4.170 -0.031 0.000 0.242 162 I C 2.511 178.832 176.117 0.339 0.000 1.088 162 I CA 1.298 62.795 61.300 0.328 0.000 1.357 162 I CB -0.313 37.883 38.000 0.326 0.000 1.051 162 I HN 0.360 nan 8.210 nan 0.000 0.409 163 C N -0.125 119.312 119.300 0.229 0.000 2.432 163 C HA -0.103 4.338 4.460 -0.031 0.000 0.280 163 C C 2.909 178.012 174.990 0.188 0.000 1.353 163 C CA 1.162 60.303 59.018 0.206 0.000 1.766 163 C CB -1.182 26.624 27.740 0.111 0.000 1.924 163 C HN 0.506 nan 8.230 nan 0.000 0.509 164 T N 0.954 115.589 114.554 0.134 0.000 2.777 164 T HA -0.110 4.222 4.350 -0.031 0.000 0.266 164 T C 1.925 176.665 174.700 0.066 0.000 1.040 164 T CA 1.353 63.504 62.100 0.085 0.000 1.141 164 T CB -0.260 68.640 68.868 0.053 0.000 0.868 164 T HN 0.351 nan 8.240 nan 0.000 0.444 165 V N 0.073 120.019 119.914 0.053 0.000 2.255 165 V HA -0.210 3.892 4.120 -0.031 0.000 0.247 165 V C 2.130 178.174 176.094 -0.082 0.000 1.051 165 V CA 1.631 63.897 62.300 -0.055 0.000 1.018 165 V CB -0.762 30.989 31.823 -0.121 0.000 0.641 165 V HN 0.586 nan 8.190 nan 0.000 0.445 166 W N -0.027 121.286 121.300 0.021 0.000 2.358 166 W HA -0.098 4.540 4.660 -0.036 0.000 0.303 166 W C 2.638 179.177 176.519 0.034 0.000 1.208 166 W CA 1.685 59.048 57.345 0.030 0.000 1.274 166 W CB -0.787 28.695 29.460 0.037 0.000 1.138 166 W HN 0.207 nan 8.180 nan 0.000 0.515 167 A N 0.522 123.475 122.820 0.222 0.000 1.865 167 A HA -0.232 4.069 4.320 -0.031 0.000 0.217 167 A C 1.881 179.519 177.584 0.090 0.000 1.191 167 A CA 2.157 54.274 52.037 0.134 0.000 0.623 167 A CB -1.104 17.954 19.000 0.095 0.000 0.826 167 A HN 0.281 nan 8.150 nan 0.000 0.444 168 I N -0.115 120.484 120.570 0.049 0.000 2.208 168 I HA -0.249 3.902 4.170 -0.031 0.000 0.245 168 I C 2.685 178.805 176.117 0.005 0.000 1.097 168 I CA 1.596 62.905 61.300 0.015 0.000 1.363 168 I CB -0.322 37.666 38.000 -0.020 0.000 1.051 168 I HN 0.246 nan 8.210 nan 0.000 0.413 169 S N 0.704 116.386 115.700 -0.030 0.000 2.368 169 S HA -0.121 4.331 4.470 -0.031 0.000 0.224 169 S C 2.280 176.903 174.600 0.040 0.000 1.029 169 S CA 1.181 59.341 58.200 -0.067 0.000 0.988 169 S CB -0.377 62.691 63.200 -0.220 0.000 0.838 169 S HN 0.538 nan 8.310 nan 0.000 0.462 170 A N 1.745 124.656 122.820 0.152 0.000 1.883 170 A HA -0.083 4.218 4.320 -0.031 0.000 0.217 170 A C 2.109 179.842 177.584 0.248 0.000 1.186 170 A CA 1.448 53.669 52.037 0.307 0.000 0.624 170 A CB -0.868 18.292 19.000 0.268 0.000 0.822 170 A HN 0.392 nan 8.150 nan 0.000 0.444 171 L N 0.017 121.324 121.223 0.140 0.000 1.971 171 L HA -0.164 4.157 4.340 -0.031 0.000 0.215 171 L C 2.432 179.363 176.870 0.102 0.000 1.072 171 L CA 2.246 57.150 54.840 0.107 0.000 0.758 171 L CB -0.774 41.330 42.059 0.075 0.000 0.889 171 L HN 0.167 nan 8.230 nan 0.000 0.433 172 V N -0.459 119.496 119.914 0.069 0.000 2.594 172 V HA -0.227 3.874 4.120 -0.031 0.000 0.253 172 V C 2.490 178.612 176.094 0.047 0.000 1.069 172 V CA 1.650 63.983 62.300 0.055 0.000 1.082 172 V CB -0.654 31.171 31.823 0.003 0.000 0.680 172 V HN 0.777 nan 8.190 nan 0.000 0.469 173 S N -1.551 114.154 115.700 0.009 0.000 2.510 173 S HA 0.071 4.522 4.470 -0.031 0.000 0.230 173 S C 1.834 176.330 174.600 -0.173 0.000 1.066 173 S CA 0.334 58.469 58.200 -0.109 0.000 0.941 173 S CB -0.517 62.532 63.200 -0.252 0.000 0.829 173 S HN 0.354 nan 8.310 nan 0.000 0.530 174 F N 2.043 121.963 119.950 -0.050 0.000 2.060 174 F HA 0.163 4.671 4.527 -0.032 0.000 0.295 174 F C 2.485 178.220 175.800 -0.109 0.000 1.120 174 F CA 0.955 58.904 58.000 -0.085 0.000 1.205 174 F CB -0.485 38.477 39.000 -0.064 0.000 0.986 174 F HN 0.140 nan 8.300 nan 0.000 0.470 175 L N 0.511 121.786 121.223 0.088 0.000 1.989 175 L HA -0.164 4.157 4.340 -0.031 0.000 0.211 175 L C -0.417 176.282 176.870 -0.286 0.000 1.071 175 L CA 2.453 57.233 54.840 -0.101 0.000 0.749 175 L CB -2.261 39.732 42.059 -0.110 0.000 0.890 175 L HN 0.052 nan 8.230 nan 0.000 0.431 176 P HA -0.118 nan 4.420 nan 0.000 0.220 176 P C 1.952 179.270 177.300 0.029 0.000 1.148 176 P CA 1.312 64.389 63.100 -0.038 0.000 0.803 176 P CB 0.146 32.132 31.700 0.476 0.000 0.782 177 I N -0.836 119.722 120.570 -0.020 0.000 2.277 177 I HA -0.154 3.997 4.170 -0.031 0.000 0.243 177 I C 2.328 178.355 176.117 -0.151 0.000 1.094 177 I CA 1.204 62.448 61.300 -0.092 0.000 1.393 177 I CB -0.557 37.249 38.000 -0.324 0.000 1.078 177 I HN -0.089 nan 8.210 nan 0.000 0.417 178 M N -1.009 118.484 119.600 -0.177 0.000 2.476 178 M HA -0.037 4.424 4.480 -0.031 0.000 0.262 178 M C 1.689 177.824 176.300 -0.276 0.000 1.079 178 M CA 1.541 56.718 55.300 -0.205 0.000 1.104 178 M CB -0.223 32.347 32.600 -0.050 0.000 1.409 178 M HN 0.119 nan 8.290 nan 0.000 0.467 179 M N 0.006 119.394 119.600 -0.354 0.000 2.431 179 M HA 0.129 4.590 4.480 -0.031 0.000 0.237 179 M C -0.225 175.953 176.300 -0.203 0.000 1.130 179 M CA 0.226 55.294 55.300 -0.387 0.000 1.002 179 M CB -0.537 31.523 32.600 -0.899 0.000 1.524 179 M HN 0.434 nan 8.290 nan 0.000 0.482 180 H N -2.143 116.889 119.070 -0.064 0.000 2.861 180 H HA -0.211 4.327 4.556 -0.031 0.000 0.289 180 H C 0.230 175.477 175.328 -0.135 0.000 1.176 180 H CA 0.815 56.768 56.048 -0.158 0.000 1.146 180 H CB -1.743 27.880 29.762 -0.232 0.000 1.330 180 H HN 0.563 nan 8.280 nan 0.000 0.379 181 W N 0.630 121.953 121.300 0.039 0.000 2.961 181 W HA -0.045 4.596 4.660 -0.032 0.000 0.240 181 W C 2.031 178.554 176.519 0.006 0.000 1.305 181 W CA 0.628 58.002 57.345 0.048 0.000 1.465 181 W CB -0.824 28.735 29.460 0.165 0.000 1.135 181 W HN 0.602 nan 8.180 nan 0.000 0.688 182 W N 0.770 122.022 121.300 -0.080 0.000 2.942 182 W HA 0.225 4.867 4.660 -0.031 0.000 0.263 182 W C 0.538 176.922 176.519 -0.224 0.000 1.296 182 W CA -0.359 56.704 57.345 -0.470 0.000 1.504 182 W CB -0.960 27.911 29.460 -0.981 0.000 1.096 182 W HN -0.296 nan 8.180 nan 0.000 0.639 183 R N 1.757 121.742 120.500 -0.857 0.000 2.738 183 R HA 0.144 4.465 4.340 -0.031 0.000 0.268 183 R C -0.616 175.579 176.300 -0.175 0.000 1.062 183 R CA 0.061 55.702 56.100 -0.764 0.000 1.158 183 R CB 0.430 30.188 30.300 -0.903 0.000 1.046 183 R HN -0.171 nan 8.270 nan 0.000 0.493 184 D N -0.471 119.962 120.400 0.055 0.000 2.450 184 D HA 0.124 4.745 4.640 -0.031 0.000 0.238 184 D C -0.236 176.076 176.300 0.019 0.000 1.020 184 D CA -0.518 53.499 54.000 0.028 0.000 1.010 184 D CB 1.815 42.625 40.800 0.016 0.000 1.342 184 D HN 0.495 nan 8.370 nan 0.000 0.530 185 E N -0.267 119.917 120.200 -0.027 0.000 2.489 185 E HA 0.093 4.424 4.350 -0.031 0.000 0.204 185 E C -0.484 176.077 176.600 -0.065 0.000 1.006 185 E CA -0.234 56.143 56.400 -0.039 0.000 0.936 185 E CB 0.381 30.062 29.700 -0.031 0.000 1.002 185 E HN 0.433 nan 8.360 nan 0.000 0.488 186 D N 0.712 121.065 120.400 -0.078 0.000 2.429 186 D HA -0.090 4.531 4.640 -0.031 0.000 0.233 186 D C -1.321 174.916 176.300 -0.105 0.000 1.202 186 D CA -0.682 53.267 54.000 -0.084 0.000 0.879 186 D CB 0.942 41.691 40.800 -0.084 0.000 1.212 186 D HN -0.017 nan 8.370 nan 0.000 0.465 187 P HA -0.220 nan 4.420 nan 0.000 0.215 187 P C 1.159 178.398 177.300 -0.101 0.000 1.157 187 P CA 1.423 64.476 63.100 -0.079 0.000 0.868 187 P CB -0.114 31.555 31.700 -0.053 0.000 0.788 188 Q N 0.162 119.905 119.800 -0.094 0.000 2.170 188 Q HA -0.125 4.196 4.340 -0.031 0.000 0.203 188 Q C 2.022 177.915 176.000 -0.177 0.000 0.976 188 Q CA 1.933 57.679 55.803 -0.095 0.000 0.858 188 Q CB -0.776 27.930 28.738 -0.054 0.000 0.907 188 Q HN 0.100 nan 8.270 nan 0.000 0.433 189 A N 1.226 123.889 122.820 -0.261 0.000 1.897 189 A HA -0.011 4.290 4.320 -0.031 0.000 0.215 189 A C 2.113 179.105 177.584 -0.987 0.000 1.181 189 A CA 0.942 52.645 52.037 -0.558 0.000 0.620 189 A CB -0.476 18.281 19.000 -0.405 0.000 0.821 189 A HN 0.401 nan 8.150 nan 0.000 0.443 190 L N -0.833 120.066 121.223 -0.541 0.000 2.240 190 L HA -0.058 4.264 4.340 -0.031 0.000 0.211 190 L C 2.431 179.171 176.870 -0.217 0.000 1.106 190 L CA 1.208 55.826 54.840 -0.369 0.000 0.793 190 L CB -0.261 41.701 42.059 -0.162 0.000 0.927 190 L HN 0.377 nan 8.230 nan 0.000 0.446 191 K N -0.565 119.727 120.400 -0.180 0.000 2.211 191 K HA -0.237 4.064 4.320 -0.031 0.000 0.204 191 K C 2.238 178.807 176.600 -0.050 0.000 1.047 191 K CA 1.519 57.755 56.287 -0.085 0.000 0.935 191 K CB -0.143 32.320 32.500 -0.061 0.000 0.728 191 K HN 0.401 nan 8.250 nan 0.000 0.452 192 c N -0.103 118.430 118.600 -0.111 0.000 2.518 192 c HA 0.078 4.630 4.570 -0.031 0.000 0.283 192 c C 2.191 176.395 174.090 0.190 0.000 1.351 192 c CA -0.276 56.075 56.329 0.037 0.000 1.745 192 c CB -0.700 41.853 42.510 0.072 0.000 2.107 192 c HN 0.492 nan 8.230 nan 0.000 0.502 193 Y N 1.143 121.491 120.300 0.081 0.000 2.314 193 Y HA 0.000 4.532 4.550 -0.031 0.000 0.293 193 Y C 2.642 178.590 175.900 0.079 0.000 1.129 193 Y CA 1.051 59.203 58.100 0.086 0.000 1.201 193 Y CB -1.219 37.255 38.460 0.023 0.000 0.999 193 Y HN 0.476 nan 8.280 nan 0.000 0.541 194 Q N -0.239 119.674 119.800 0.188 0.000 2.096 194 Q HA -0.088 4.233 4.340 -0.031 0.000 0.197 194 Q C 0.406 176.482 176.000 0.127 0.000 0.964 194 Q CA 0.485 56.367 55.803 0.132 0.000 0.838 194 Q CB -0.048 28.739 28.738 0.082 0.000 0.906 194 Q HN 0.201 nan 8.270 nan 0.000 0.444 195 D N 1.015 121.486 120.400 0.119 0.000 2.502 195 D HA -0.057 4.565 4.640 -0.031 0.000 0.249 195 D C -1.975 174.422 176.300 0.162 0.000 1.188 195 D CA -1.045 53.028 54.000 0.122 0.000 0.890 195 D CB 1.067 41.932 40.800 0.108 0.000 1.140 195 D HN 0.029 nan 8.370 nan 0.000 0.505 196 P HA 0.156 nan 4.420 nan 0.000 0.245 196 P C 0.900 178.356 177.300 0.260 0.000 1.206 196 P CA 0.211 63.433 63.100 0.203 0.000 0.781 196 P CB 0.555 32.356 31.700 0.167 0.000 0.994 197 G N -1.529 107.402 108.800 0.217 0.000 3.126 197 G HA2 0.030 3.971 3.960 -0.031 0.000 0.224 197 G HA3 0.030 3.971 3.960 -0.031 0.000 0.224 197 G C -0.222 174.846 174.900 0.280 0.000 1.142 197 G CA 0.054 45.304 45.100 0.249 0.000 0.759 197 G HN 0.340 nan 8.290 nan 0.000 0.550 198 c N 0.208 118.953 118.600 0.242 0.000 2.330 198 c HA 0.678 5.229 4.570 -0.031 0.000 0.344 198 c C 0.491 174.701 174.090 0.199 0.000 1.273 198 c CA -0.714 55.751 56.329 0.226 0.000 1.879 198 c CB 0.188 42.815 42.510 0.195 0.000 2.376 198 c HN 0.260 nan 8.230 nan 0.000 0.534 199 c N 6.409 125.119 118.600 0.184 0.000 3.327 199 c HA 0.354 4.905 4.570 -0.031 0.000 0.192 199 c C 0.923 175.148 174.090 0.225 0.000 1.603 199 c CA -0.377 55.995 56.329 0.070 0.000 1.222 199 c CB -1.377 40.912 42.510 -0.368 0.000 1.981 199 c HN 1.006 nan 8.230 nan 0.000 0.563 200 D N 0.345 120.912 120.400 0.279 0.000 2.224 200 D HA 0.033 4.654 4.640 -0.031 0.000 0.205 200 D C 0.999 177.519 176.300 0.367 0.000 0.965 200 D CA 0.898 55.083 54.000 0.309 0.000 0.852 200 D CB -0.093 40.870 40.800 0.272 0.000 0.947 200 D HN 0.580 nan 8.370 nan 0.000 0.494 201 F N 0.142 120.171 119.950 0.132 0.000 2.905 201 F HA -0.243 4.266 4.527 -0.031 0.000 0.311 201 F C -0.750 175.196 175.800 0.243 0.000 1.005 201 F CA -0.315 57.713 58.000 0.046 0.000 1.029 201 F CB -1.441 37.471 39.000 -0.147 0.000 1.151 201 F HN -0.307 nan 8.300 nan 0.000 0.805 202 V N 2.787 122.866 119.914 0.275 0.000 2.455 202 V HA 0.450 4.551 4.120 -0.031 0.000 0.273 202 V C 0.816 177.025 176.094 0.191 0.000 1.045 202 V CA 0.555 62.974 62.300 0.199 0.000 0.976 202 V CB 1.312 33.258 31.823 0.205 0.000 0.993 202 V HN 0.628 nan 8.190 nan 0.000 0.475 203 T N 1.751 116.317 114.554 0.020 0.000 2.942 203 T HA 0.538 4.869 4.350 -0.031 0.000 0.289 203 T C -0.193 174.542 174.700 0.058 0.000 1.044 203 T CA -1.015 61.098 62.100 0.022 0.000 1.023 203 T CB 1.574 70.402 68.868 -0.067 0.000 1.123 203 T HN 0.692 nan 8.240 nan 0.000 0.512 204 N N 0.429 119.171 118.700 0.069 0.000 2.399 204 N HA 0.246 4.968 4.740 -0.031 0.000 0.250 204 N C 0.970 176.519 175.510 0.066 0.000 1.272 204 N CA -0.850 52.229 53.050 0.049 0.000 0.928 204 N CB 0.637 39.146 38.487 0.037 0.000 1.158 204 N HN 0.639 nan 8.380 nan 0.000 0.463 205 R N -0.043 120.458 120.500 0.002 0.000 2.120 205 R HA -0.103 4.218 4.340 -0.031 0.000 0.234 205 R C 1.948 178.247 176.300 -0.002 0.000 1.123 205 R CA 1.512 57.589 56.100 -0.038 0.000 0.975 205 R CB -0.576 29.648 30.300 -0.125 0.000 0.866 205 R HN 0.773 nan 8.270 nan 0.000 0.446 206 A N 0.219 123.055 122.820 0.026 0.000 1.877 206 A HA -0.220 4.082 4.320 -0.031 0.000 0.216 206 A C 1.979 179.620 177.584 0.096 0.000 1.186 206 A CA 1.207 53.265 52.037 0.035 0.000 0.620 206 A CB -0.736 18.277 19.000 0.022 0.000 0.822 206 A HN 0.463 nan 8.150 nan 0.000 0.443 207 Y N 0.609 120.941 120.300 0.054 0.000 2.181 207 Y HA -0.065 4.466 4.550 -0.031 0.000 0.288 207 Y C 2.618 178.588 175.900 0.116 0.000 1.146 207 Y CA 1.210 59.379 58.100 0.115 0.000 1.164 207 Y CB -0.413 38.151 38.460 0.174 0.000 0.982 207 Y HN 0.321 nan 8.280 nan 0.000 0.515 208 A N 0.542 123.475 122.820 0.188 0.000 1.865 208 A HA -0.204 4.097 4.320 -0.031 0.000 0.217 208 A C 2.248 179.868 177.584 0.060 0.000 1.191 208 A CA 2.239 54.352 52.037 0.127 0.000 0.623 208 A CB -1.151 17.912 19.000 0.106 0.000 0.826 208 A HN 0.566 nan 8.150 nan 0.000 0.444 209 I N -0.405 120.192 120.570 0.045 0.000 2.202 209 I HA -0.230 3.922 4.170 -0.031 0.000 0.242 209 I C 2.991 179.128 176.117 0.034 0.000 1.091 209 I CA 1.004 62.342 61.300 0.064 0.000 1.368 209 I CB -0.398 37.629 38.000 0.044 0.000 1.058 209 I HN 0.349 nan 8.210 nan 0.000 0.410 210 A N 0.938 123.741 122.820 -0.029 0.000 1.865 210 A HA -0.251 4.050 4.320 -0.031 0.000 0.217 210 A C 2.534 180.054 177.584 -0.106 0.000 1.191 210 A CA 2.537 54.540 52.037 -0.057 0.000 0.623 210 A CB -1.022 17.943 19.000 -0.058 0.000 0.826 210 A HN 0.525 nan 8.150 nan 0.000 0.444 211 S N -0.517 115.020 115.700 -0.271 0.000 2.368 211 S HA -0.124 4.327 4.470 -0.031 0.000 0.224 211 S C 2.062 176.610 174.600 -0.086 0.000 1.029 211 S CA 1.603 59.634 58.200 -0.280 0.000 0.988 211 S CB -0.755 62.068 63.200 -0.629 0.000 0.838 211 S HN 0.438 nan 8.310 nan 0.000 0.462 212 S N 2.178 117.893 115.700 0.025 0.000 2.359 212 S HA 0.033 4.485 4.470 -0.031 0.000 0.224 212 S C 1.814 176.485 174.600 0.119 0.000 1.035 212 S CA 1.576 59.836 58.200 0.100 0.000 1.018 212 S CB -0.575 62.830 63.200 0.342 0.000 0.876 212 S HN 0.518 nan 8.310 nan 0.000 0.448 213 I N 0.749 121.432 120.570 0.188 0.000 2.202 213 I HA -0.159 3.992 4.170 -0.031 0.000 0.242 213 I C 2.045 178.188 176.117 0.042 0.000 1.091 213 I CA 1.245 62.654 61.300 0.182 0.000 1.368 213 I CB -0.249 37.807 38.000 0.095 0.000 1.058 213 I HN 0.234 nan 8.210 nan 0.000 0.410 214 I N -0.007 120.555 120.570 -0.014 0.000 2.277 214 I HA -0.230 3.921 4.170 -0.031 0.000 0.243 214 I C 2.657 178.722 176.117 -0.087 0.000 1.094 214 I CA 1.512 62.785 61.300 -0.046 0.000 1.393 214 I CB -0.184 37.794 38.000 -0.036 0.000 1.078 214 I HN 0.251 nan 8.210 nan 0.000 0.417 215 S N -0.459 115.175 115.700 -0.111 0.000 2.470 215 S HA -0.036 4.415 4.470 -0.031 0.000 0.225 215 S C 1.539 176.014 174.600 -0.208 0.000 1.006 215 S CA 0.431 58.539 58.200 -0.153 0.000 0.934 215 S CB -0.088 63.028 63.200 -0.140 0.000 0.778 215 S HN 0.480 nan 8.310 nan 0.000 0.517 216 F N -0.364 119.298 119.950 -0.481 0.000 2.268 216 F HA 0.363 4.872 4.527 -0.030 0.000 0.262 216 F C 1.570 177.112 175.800 -0.431 0.000 0.910 216 F CA -0.377 57.225 58.000 -0.663 0.000 1.142 216 F CB -0.335 37.771 39.000 -1.490 0.000 1.229 216 F HN -0.006 nan 8.300 nan 0.000 0.781 217 Y N 1.489 121.677 120.300 -0.186 0.000 2.128 217 Y HA -0.196 4.335 4.550 -0.031 0.000 0.284 217 Y C 2.406 178.157 175.900 -0.247 0.000 1.154 217 Y CA 2.208 60.182 58.100 -0.209 0.000 1.149 217 Y CB -0.847 37.604 38.460 -0.015 0.000 0.976 217 Y HN 0.103 nan 8.280 nan 0.000 0.505 218 I N -0.016 120.531 120.570 -0.037 0.000 2.142 218 I HA -0.238 3.914 4.170 -0.031 0.000 0.240 218 I C -0.544 175.485 176.117 -0.146 0.000 1.078 218 I CA 1.252 62.503 61.300 -0.081 0.000 1.343 218 I CB -1.635 36.324 38.000 -0.070 0.000 1.046 218 I HN 0.153 nan 8.210 nan 0.000 0.405 219 P HA -0.158 nan 4.420 nan 0.000 0.218 219 P C 1.845 178.986 177.300 -0.266 0.000 1.149 219 P CA 1.117 64.082 63.100 -0.226 0.000 0.817 219 P CB -0.016 31.531 31.700 -0.255 0.000 0.785 220 L N -1.029 119.960 121.223 -0.390 0.000 2.046 220 L HA -0.149 4.172 4.340 -0.031 0.000 0.208 220 L C 2.256 179.019 176.870 -0.178 0.000 1.077 220 L CA 1.746 56.355 54.840 -0.384 0.000 0.747 220 L CB -1.144 40.510 42.059 -0.675 0.000 0.896 220 L HN -0.152 nan 8.230 nan 0.000 0.432 221 L N -1.077 120.070 121.223 -0.127 0.000 2.005 221 L HA -0.231 4.091 4.340 -0.031 0.000 0.207 221 L C 2.477 179.332 176.870 -0.026 0.000 1.072 221 L CA 1.569 56.376 54.840 -0.055 0.000 0.744 221 L CB -0.540 41.486 42.059 -0.056 0.000 0.895 221 L HN 0.228 nan 8.230 nan 0.000 0.433 222 I N -0.622 119.910 120.570 -0.063 0.000 2.118 222 I HA -0.415 3.737 4.170 -0.031 0.000 0.241 222 I C 2.717 178.844 176.117 0.017 0.000 1.070 222 I CA 1.775 63.060 61.300 -0.025 0.000 1.327 222 I CB -0.276 37.678 38.000 -0.077 0.000 1.034 222 I HN 0.360 nan 8.210 nan 0.000 0.405 223 M N 0.577 120.144 119.600 -0.055 0.000 2.080 223 M HA -0.241 4.220 4.480 -0.031 0.000 0.260 223 M C 2.413 178.699 176.300 -0.024 0.000 1.068 223 M CA 2.054 57.317 55.300 -0.061 0.000 1.109 223 M CB -0.130 32.401 32.600 -0.115 0.000 1.342 223 M HN 0.155 nan 8.290 nan 0.000 0.405 224 I N -0.191 120.375 120.570 -0.008 0.000 2.099 224 I HA -0.351 3.800 4.170 -0.031 0.000 0.239 224 I C 2.314 178.451 176.117 0.034 0.000 1.066 224 I CA 1.690 62.997 61.300 0.011 0.000 1.324 224 I CB -0.608 37.403 38.000 0.018 0.000 1.037 224 I HN 0.299 nan 8.210 nan 0.000 0.401 225 F N 1.343 121.250 119.950 -0.072 0.000 2.063 225 F HA -0.303 4.204 4.527 -0.033 0.000 0.298 225 F C 2.339 178.088 175.800 -0.085 0.000 1.109 225 F CA 2.122 60.077 58.000 -0.075 0.000 1.212 225 F CB -0.572 38.375 39.000 -0.089 0.000 0.973 225 F HN -0.193 nan 8.300 nan 0.000 0.480 226 V N 0.354 120.197 119.914 -0.118 0.000 2.453 226 V HA -0.218 3.883 4.120 -0.031 0.000 0.247 226 V C 2.706 178.710 176.094 -0.150 0.000 1.048 226 V CA 1.558 63.709 62.300 -0.247 0.000 1.049 226 V CB -1.451 30.302 31.823 -0.118 0.000 0.672 226 V HN 0.532 nan 8.190 nan 0.000 0.457 227 A N -0.177 122.597 122.820 -0.076 0.000 1.972 227 A HA -0.114 4.187 4.320 -0.031 0.000 0.219 227 A C 2.187 179.765 177.584 -0.010 0.000 1.169 227 A CA 1.564 53.586 52.037 -0.025 0.000 0.635 227 A CB -0.425 18.565 19.000 -0.016 0.000 0.810 227 A HN 0.516 nan 8.150 nan 0.000 0.446 228 L N -1.151 120.033 121.223 -0.066 0.000 2.109 228 L HA -0.097 4.225 4.340 -0.031 0.000 0.207 228 L C 2.671 179.533 176.870 -0.014 0.000 1.086 228 L CA 0.626 55.440 54.840 -0.044 0.000 0.760 228 L CB -0.467 41.533 42.059 -0.097 0.000 0.910 228 L HN 0.262 nan 8.230 nan 0.000 0.437 229 R N -0.078 120.342 120.500 -0.134 0.000 2.152 229 R HA -0.073 4.248 4.340 -0.031 0.000 0.232 229 R C 2.165 178.532 176.300 0.112 0.000 1.117 229 R CA 0.934 57.004 56.100 -0.050 0.000 0.981 229 R CB -0.830 29.356 30.300 -0.190 0.000 0.870 229 R HN 0.258 nan 8.270 nan 0.000 0.451 230 V N 0.359 120.340 119.914 0.112 0.000 2.548 230 V HA -0.226 3.875 4.120 -0.031 0.000 0.249 230 V C 2.013 178.127 176.094 0.033 0.000 1.055 230 V CA 1.320 63.671 62.300 0.084 0.000 1.065 230 V CB -0.662 31.204 31.823 0.072 0.000 0.681 230 V HN 0.187 nan 8.190 nan 0.000 0.462 231 Y N 1.426 121.692 120.300 -0.057 0.000 2.089 231 Y HA -0.258 4.273 4.550 -0.032 0.000 0.282 231 Y C 2.852 178.718 175.900 -0.058 0.000 1.139 231 Y CA 2.400 60.460 58.100 -0.068 0.000 1.123 231 Y CB -0.314 38.117 38.460 -0.050 0.000 0.980 231 Y HN 0.078 nan 8.280 nan 0.000 0.493 232 R N 0.387 120.965 120.500 0.131 0.000 2.112 232 R HA -0.228 4.093 4.340 -0.031 0.000 0.242 232 R C 2.022 178.295 176.300 -0.046 0.000 1.137 232 R CA 2.244 58.368 56.100 0.040 0.000 0.944 232 R CB -0.447 29.891 30.300 0.064 0.000 0.857 232 R HN 0.377 nan 8.270 nan 0.000 0.435 233 E N -0.172 120.003 120.200 -0.041 0.000 2.204 233 E HA -0.119 4.212 4.350 -0.031 0.000 0.194 233 E C 1.748 178.288 176.600 -0.100 0.000 0.989 233 E CA 1.087 57.443 56.400 -0.072 0.000 0.824 233 E CB 0.014 29.652 29.700 -0.103 0.000 0.756 233 E HN 0.546 nan 8.360 nan 0.000 0.477 234 A N 0.855 123.578 122.820 -0.161 0.000 2.016 234 A HA -0.074 4.227 4.320 -0.031 0.000 0.217 234 A C 2.042 179.554 177.584 -0.121 0.000 1.162 234 A CA 0.842 52.740 52.037 -0.232 0.000 0.662 234 A CB -0.054 18.630 19.000 -0.527 0.000 0.812 234 A HN -0.011 nan 8.150 nan 0.000 0.450 235 K N -0.459 119.829 120.400 -0.186 0.000 2.356 235 K HA 0.058 4.359 4.320 -0.031 0.000 0.195 235 K C 0.834 177.400 176.600 -0.057 0.000 1.037 235 K CA 0.254 56.455 56.287 -0.144 0.000 1.014 235 K CB 0.143 32.473 32.500 -0.283 0.000 0.815 235 K HN 0.455 nan 8.250 nan 0.000 0.507 236 E N 1.433 121.605 120.200 -0.047 0.000 2.303 236 E HA 0.005 4.336 4.350 -0.031 0.000 0.211 236 E C -0.536 176.055 176.600 -0.015 0.000 1.223 236 E CA 0.041 56.426 56.400 -0.025 0.000 1.344 236 E CB 0.253 29.939 29.700 -0.023 0.000 1.299 236 E HN 0.271 nan 8.360 nan 0.000 0.441 279 R N 1.463 121.932 120.500 -0.051 0.000 2.096 279 R HA -0.010 4.311 4.340 -0.031 0.000 0.235 279 R C 1.802 178.061 176.300 -0.069 0.000 1.127 279 R CA 2.051 58.111 56.100 -0.067 0.000 0.968 279 R CB -0.456 29.812 30.300 -0.053 0.000 0.861 279 R HN 0.397 nan 8.270 nan 0.000 0.440 280 V N 1.137 121.023 119.914 -0.047 0.000 2.358 280 V HA -0.252 3.849 4.120 -0.031 0.000 0.246 280 V C 2.471 178.542 176.094 -0.038 0.000 1.047 280 V CA 1.476 63.754 62.300 -0.037 0.000 1.035 280 V CB -0.321 31.488 31.823 -0.024 0.000 0.658 280 V HN 0.341 nan 8.190 nan 0.000 0.452 281 M N -0.904 118.672 119.600 -0.039 0.000 2.229 281 M HA -0.078 4.383 4.480 -0.031 0.000 0.264 281 M C 2.174 178.445 176.300 -0.048 0.000 1.063 281 M CA 1.618 56.898 55.300 -0.033 0.000 1.114 281 M CB -1.172 31.413 32.600 -0.026 0.000 1.387 281 M HN 0.344 nan 8.290 nan 0.000 0.420 282 L N 0.114 121.281 121.223 -0.093 0.000 2.156 282 L HA -0.060 4.261 4.340 -0.031 0.000 0.208 282 L C 2.275 178.997 176.870 -0.247 0.000 1.095 282 L CA 1.236 55.967 54.840 -0.182 0.000 0.770 282 L CB -0.355 41.554 42.059 -0.251 0.000 0.914 282 L HN 0.140 nan 8.230 nan 0.000 0.439 283 M N -1.139 118.368 119.600 -0.156 0.000 2.175 283 M HA -0.147 4.314 4.480 -0.031 0.000 0.264 283 M C 2.390 178.686 176.300 -0.007 0.000 1.063 283 M CA 1.335 56.579 55.300 -0.093 0.000 1.119 283 M CB -1.044 31.521 32.600 -0.058 0.000 1.377 283 M HN 0.252 nan 8.290 nan 0.000 0.415 284 R N 0.204 120.701 120.500 -0.004 0.000 2.075 284 R HA -0.141 4.180 4.340 -0.031 0.000 0.232 284 R C 1.956 178.289 176.300 0.054 0.000 1.126 284 R CA 1.404 57.519 56.100 0.024 0.000 0.963 284 R CB 0.038 30.345 30.300 0.011 0.000 0.858 284 R HN 0.453 nan 8.270 nan 0.000 0.435 285 E N -1.072 119.167 120.200 0.065 0.000 2.072 285 E HA -0.162 4.169 4.350 -0.031 0.000 0.191 285 E C 1.822 178.525 176.600 0.172 0.000 0.985 285 E CA 0.980 57.444 56.400 0.106 0.000 0.801 285 E CB -0.054 29.714 29.700 0.114 0.000 0.750 285 E HN 0.558 nan 8.360 nan 0.000 0.452 286 H N -0.066 118.998 119.070 -0.010 0.000 2.491 286 H HA -0.045 4.492 4.556 -0.032 0.000 0.290 286 H C 2.035 177.370 175.328 0.012 0.000 1.050 286 H CA 0.662 56.704 56.048 -0.010 0.000 1.309 286 H CB 0.271 30.016 29.762 -0.028 0.000 1.392 286 H HN 0.002 nan 8.280 nan 0.000 0.554 287 K N 0.822 121.306 120.400 0.139 0.000 2.031 287 K HA -0.052 4.250 4.320 -0.031 0.000 0.205 287 K C 2.426 179.080 176.600 0.089 0.000 1.049 287 K CA 0.833 57.179 56.287 0.097 0.000 0.939 287 K CB 0.064 32.611 32.500 0.079 0.000 0.717 287 K HN 0.144 nan 8.250 nan 0.000 0.438 288 A N 1.278 124.149 122.820 0.085 0.000 1.898 288 A HA -0.121 4.181 4.320 -0.031 0.000 0.216 288 A C 2.074 179.701 177.584 0.071 0.000 1.181 288 A CA 1.078 53.164 52.037 0.082 0.000 0.620 288 A CB -0.595 18.449 19.000 0.074 0.000 0.819 288 A HN 0.269 nan 8.150 nan 0.000 0.442 289 L N -0.724 120.528 121.223 0.048 0.000 2.012 289 L HA -0.221 4.100 4.340 -0.031 0.000 0.210 289 L C 2.687 179.581 176.870 0.041 0.000 1.073 289 L CA 2.057 56.908 54.840 0.019 0.000 0.748 289 L CB -0.455 41.569 42.059 -0.059 0.000 0.891 289 L HN 0.471 nan 8.230 nan 0.000 0.431 290 K N -0.597 119.833 120.400 0.051 0.000 2.097 290 K HA -0.169 4.132 4.320 -0.031 0.000 0.206 290 K C 1.941 178.590 176.600 0.082 0.000 1.049 290 K CA 1.780 58.110 56.287 0.071 0.000 0.933 290 K CB 0.036 32.583 32.500 0.078 0.000 0.717 290 K HN 0.281 nan 8.250 nan 0.000 0.442 291 T N 1.794 116.403 114.554 0.091 0.000 2.708 291 T HA -0.126 4.206 4.350 -0.031 0.000 0.266 291 T C 1.779 176.553 174.700 0.124 0.000 1.037 291 T CA 1.281 63.449 62.100 0.113 0.000 1.146 291 T CB -0.151 68.799 68.868 0.137 0.000 0.865 291 T HN 0.159 nan 8.240 nan 0.000 0.435 292 L N 0.749 122.040 121.223 0.114 0.000 2.046 292 L HA -0.031 4.290 4.340 -0.031 0.000 0.208 292 L C 3.054 179.974 176.870 0.084 0.000 1.077 292 L CA 1.391 56.296 54.840 0.109 0.000 0.747 292 L CB -1.142 40.970 42.059 0.088 0.000 0.896 292 L HN 0.363 nan 8.230 nan 0.000 0.432 293 G N 0.460 109.305 108.800 0.074 0.000 2.440 293 G HA2 -0.241 3.700 3.960 -0.031 0.000 0.218 293 G HA3 -0.241 3.700 3.960 -0.031 0.000 0.218 293 G C 1.588 176.529 174.900 0.069 0.000 1.154 293 G CA 0.851 45.992 45.100 0.067 0.000 0.767 293 G HN 0.301 nan 8.290 nan 0.000 0.552 294 I N 0.726 121.340 120.570 0.074 0.000 2.252 294 I HA -0.116 4.035 4.170 -0.031 0.000 0.245 294 I C 2.538 178.699 176.117 0.073 0.000 1.102 294 I CA 0.348 61.688 61.300 0.067 0.000 1.385 294 I CB -0.143 37.893 38.000 0.061 0.000 1.064 294 I HN 0.056 nan 8.210 nan 0.000 0.414 295 I N 0.540 121.157 120.570 0.079 0.000 2.194 295 I HA -0.333 3.818 4.170 -0.031 0.000 0.246 295 I C 2.530 178.721 176.117 0.123 0.000 1.093 295 I CA 2.148 63.501 61.300 0.088 0.000 1.355 295 I CB -0.879 37.189 38.000 0.114 0.000 1.046 295 I HN 0.309 nan 8.210 nan 0.000 0.413 296 M N -0.317 119.341 119.600 0.097 0.000 2.200 296 M HA -0.035 4.426 4.480 -0.031 0.000 0.265 296 M C 2.276 178.668 176.300 0.153 0.000 1.066 296 M CA 1.667 57.025 55.300 0.096 0.000 1.127 296 M CB -0.740 31.883 32.600 0.039 0.000 1.379 296 M HN 0.263 nan 8.290 nan 0.000 0.420 297 G N -0.304 108.565 108.800 0.115 0.000 2.403 297 G HA2 -0.093 3.848 3.960 -0.031 0.000 0.216 297 G HA3 -0.093 3.848 3.960 -0.031 0.000 0.216 297 G C 1.480 176.457 174.900 0.127 0.000 1.154 297 G CA 0.521 45.685 45.100 0.107 0.000 0.784 297 G HN 0.287 nan 8.290 nan 0.000 0.538 298 V N 0.214 120.206 119.914 0.130 0.000 2.379 298 V HA -0.038 4.063 4.120 -0.031 0.000 0.245 298 V C 2.257 178.446 176.094 0.159 0.000 1.044 298 V CA 1.428 63.794 62.300 0.109 0.000 1.036 298 V CB -0.574 31.293 31.823 0.074 0.000 0.664 298 V HN 0.367 nan 8.190 nan 0.000 0.453 299 F N 1.639 121.654 119.950 0.108 0.000 2.091 299 F HA -0.266 4.244 4.527 -0.028 0.000 0.299 299 F C 2.450 178.420 175.800 0.284 0.000 1.103 299 F CA 2.446 60.574 58.000 0.212 0.000 1.228 299 F CB -0.580 38.543 39.000 0.204 0.000 0.984 299 F HN 0.142 nan 8.300 nan 0.000 0.477 300 T N 1.471 116.279 114.554 0.423 0.000 2.684 300 T HA -0.217 4.115 4.350 -0.031 0.000 0.267 300 T C 2.126 176.939 174.700 0.188 0.000 1.036 300 T CA 1.870 64.170 62.100 0.334 0.000 1.148 300 T CB -0.660 68.354 68.868 0.243 0.000 0.863 300 T HN 0.263 nan 8.240 nan 0.000 0.436 301 L N 0.286 121.569 121.223 0.100 0.000 2.131 301 L HA -0.095 4.226 4.340 -0.031 0.000 0.210 301 L C 2.719 179.543 176.870 -0.076 0.000 1.092 301 L CA 0.752 55.602 54.840 0.016 0.000 0.759 301 L CB -0.579 41.488 42.059 0.013 0.000 0.903 301 L HN 0.406 nan 8.230 nan 0.000 0.435 302 C N -1.867 117.356 119.300 -0.130 0.000 2.467 302 C HA -0.098 4.344 4.460 -0.031 0.000 0.279 302 C C 2.260 176.951 174.990 -0.500 0.000 1.347 302 C CA 0.184 58.998 59.018 -0.341 0.000 1.748 302 C CB -0.866 26.606 27.740 -0.446 0.000 1.977 302 C HN 0.664 nan 8.230 nan 0.000 0.501 303 W N -0.920 120.239 121.300 -0.236 0.000 2.842 303 W HA 0.255 4.897 4.660 -0.030 0.000 0.267 303 W C 2.103 178.527 176.519 -0.159 0.000 1.219 303 W CA -0.402 56.802 57.345 -0.235 0.000 1.458 303 W CB -0.383 28.915 29.460 -0.270 0.000 1.006 303 W HN 0.021 nan 8.180 nan 0.000 0.603 304 L N 1.980 123.337 121.223 0.224 0.000 2.042 304 L HA -0.072 4.249 4.340 -0.031 0.000 0.210 304 L C -0.792 176.077 176.870 -0.002 0.000 1.076 304 L CA 2.209 57.179 54.840 0.218 0.000 0.749 304 L CB -1.736 40.508 42.059 0.309 0.000 0.893 304 L HN -0.248 nan 8.230 nan 0.000 0.432 305 P HA -0.241 nan 4.420 nan 0.000 0.215 305 P C 1.733 178.797 177.300 -0.394 0.000 1.157 305 P CA 1.618 64.343 63.100 -0.625 0.000 0.874 305 P CB -0.282 30.541 31.700 -1.462 0.000 0.790 306 F N -0.543 119.187 119.950 -0.368 0.000 2.069 306 F HA -0.197 4.311 4.527 -0.032 0.000 0.298 306 F C 1.958 177.650 175.800 -0.179 0.000 1.113 306 F CA 1.615 59.506 58.000 -0.181 0.000 1.214 306 F CB -0.935 37.842 39.000 -0.372 0.000 0.978 306 F HN -0.237 nan 8.300 nan 0.000 0.474 307 F N 0.354 120.202 119.950 -0.169 0.000 2.234 307 F HA -0.107 4.401 4.527 -0.030 0.000 0.299 307 F C 2.179 177.967 175.800 -0.021 0.000 1.087 307 F CA 0.985 58.803 58.000 -0.304 0.000 1.340 307 F CB -0.899 37.632 39.000 -0.782 0.000 1.031 307 F HN -0.026 nan 8.300 nan 0.000 0.500 308 L N -0.874 120.457 121.223 0.181 0.000 2.083 308 L HA -0.200 4.121 4.340 -0.031 0.000 0.209 308 L C 2.247 179.174 176.870 0.095 0.000 1.083 308 L CA 0.762 55.718 54.840 0.193 0.000 0.752 308 L CB -0.645 41.488 42.059 0.124 0.000 0.899 308 L HN -0.012 nan 8.230 nan 0.000 0.433 309 V N -0.557 119.379 119.914 0.037 0.000 2.591 309 V HA -0.174 3.927 4.120 -0.031 0.000 0.249 309 V C 2.133 178.138 176.094 -0.148 0.000 1.053 309 V CA 1.444 63.755 62.300 0.017 0.000 1.068 309 V CB -0.562 31.394 31.823 0.222 0.000 0.689 309 V HN 0.445 nan 8.190 nan 0.000 0.462 310 N N 0.680 119.260 118.700 -0.199 0.000 2.061 310 N HA -0.181 4.540 4.740 -0.031 0.000 0.193 310 N C 1.597 177.068 175.510 -0.065 0.000 1.030 310 N CA 1.687 54.604 53.050 -0.220 0.000 0.856 310 N CB -0.154 38.175 38.487 -0.263 0.000 1.023 310 N HN 0.270 nan 8.380 nan 0.000 0.424 311 I N 0.045 120.658 120.570 0.071 0.000 2.133 311 I HA -0.171 3.981 4.170 -0.031 0.000 0.238 311 I C 2.208 178.432 176.117 0.178 0.000 1.074 311 I CA 0.759 62.157 61.300 0.163 0.000 1.342 311 I CB -1.361 36.768 38.000 0.215 0.000 1.053 311 I HN -0.009 nan 8.210 nan 0.000 0.404 312 V N 1.811 121.789 119.914 0.107 0.000 2.380 312 V HA -0.298 3.803 4.120 -0.031 0.000 0.251 312 V C 2.305 178.435 176.094 0.059 0.000 1.063 312 V CA 1.742 64.101 62.300 0.099 0.000 1.055 312 V CB -0.938 30.901 31.823 0.027 0.000 0.657 312 V HN 0.426 nan 8.190 nan 0.000 0.455 313 N N 0.163 118.815 118.700 -0.080 0.000 2.104 313 N HA -0.153 4.569 4.740 -0.031 0.000 0.190 313 N C 1.793 177.238 175.510 -0.108 0.000 1.024 313 N CA 1.486 54.437 53.050 -0.165 0.000 0.853 313 N CB -0.681 37.584 38.487 -0.370 0.000 1.008 313 N HN 0.369 nan 8.380 nan 0.000 0.424 314 V N 0.476 120.331 119.914 -0.098 0.000 2.324 314 V HA -0.238 3.864 4.120 -0.031 0.000 0.250 314 V C 1.682 177.563 176.094 -0.355 0.000 1.060 314 V CA 1.609 63.759 62.300 -0.250 0.000 1.042 314 V CB -0.591 31.024 31.823 -0.347 0.000 0.650 314 V HN 0.189 nan 8.190 nan 0.000 0.450 315 F N -0.869 119.047 119.950 -0.056 0.000 2.619 315 F HA 0.270 4.778 4.527 -0.032 0.000 0.293 315 F C 0.992 176.763 175.800 -0.049 0.000 1.119 315 F CA 0.532 58.504 58.000 -0.046 0.000 1.445 315 F CB 0.205 39.181 39.000 -0.041 0.000 1.119 315 F HN 0.259 nan 8.300 nan 0.000 0.573 316 N N -0.406 118.349 118.700 0.091 0.000 2.976 316 N HA 0.130 4.851 4.740 -0.031 0.000 0.249 316 N C -0.076 175.420 175.510 -0.023 0.000 1.258 316 N CA -0.245 52.823 53.050 0.030 0.000 0.864 316 N CB 0.576 39.089 38.487 0.045 0.000 1.551 316 N HN -0.073 nan 8.380 nan 0.000 0.607 317 R N 0.714 121.185 120.500 -0.049 0.000 2.339 317 R HA 0.093 4.414 4.340 -0.031 0.000 0.199 317 R C -0.055 176.207 176.300 -0.063 0.000 1.018 317 R CA 0.764 56.816 56.100 -0.081 0.000 1.036 317 R CB 0.339 30.592 30.300 -0.078 0.000 0.899 317 R HN 0.449 nan 8.270 nan 0.000 0.473 318 D N -0.507 119.870 120.400 -0.038 0.000 2.388 318 D HA -0.034 4.587 4.640 -0.031 0.000 0.208 318 D C 1.467 177.752 176.300 -0.025 0.000 1.035 318 D CA 0.180 54.165 54.000 -0.025 0.000 0.875 318 D CB 0.163 40.956 40.800 -0.011 0.000 0.984 318 D HN 0.032 nan 8.370 nan 0.000 0.508 319 L N 0.574 121.781 121.223 -0.026 0.000 2.079 319 L HA -0.056 4.265 4.340 -0.031 0.000 0.210 319 L C 0.464 177.313 176.870 -0.035 0.000 1.081 319 L CA 1.232 56.059 54.840 -0.021 0.000 0.752 319 L CB 0.135 42.186 42.059 -0.014 0.000 0.896 319 L HN -0.209 nan 8.230 nan 0.000 0.433 320 V N 0.158 120.033 119.914 -0.065 0.000 2.487 320 V HA 0.363 4.465 4.120 -0.031 0.000 0.298 320 V C -2.176 173.837 176.094 -0.135 0.000 1.028 320 V CA -1.673 60.568 62.300 -0.099 0.000 0.860 320 V CB 1.330 33.098 31.823 -0.092 0.000 0.991 320 V HN 0.055 nan 8.190 nan 0.000 0.427 321 P HA 0.130 nan 4.420 nan 0.000 0.268 321 P C 0.502 177.642 177.300 -0.267 0.000 1.204 321 P CA 0.031 63.012 63.100 -0.198 0.000 0.768 321 P CB 0.704 32.247 31.700 -0.261 0.000 0.842 322 D N 3.144 123.498 120.400 -0.077 0.000 2.116 322 D HA -0.204 4.417 4.640 -0.031 0.000 0.193 322 D C 1.524 177.839 176.300 0.026 0.000 0.998 322 D CA 1.451 55.469 54.000 0.030 0.000 0.836 322 D CB -0.280 40.587 40.800 0.112 0.000 0.951 322 D HN 0.588 nan 8.370 nan 0.000 0.449 323 W N 0.354 121.681 121.300 0.046 0.000 2.331 323 W HA -0.185 4.457 4.660 -0.031 0.000 0.291 323 W C 1.545 178.042 176.519 -0.038 0.000 1.214 323 W CA 0.096 57.450 57.345 0.016 0.000 1.228 323 W CB -1.180 28.274 29.460 -0.009 0.000 1.135 323 W HN 0.098 nan 8.180 nan 0.000 0.537 324 L N 0.345 120.951 121.223 -1.030 0.000 2.179 324 L HA -0.005 4.316 4.340 -0.031 0.000 0.208 324 L C 2.491 178.938 176.870 -0.706 0.000 1.096 324 L CA 1.442 55.547 54.840 -1.225 0.000 0.779 324 L CB -1.406 39.667 42.059 -1.642 0.000 0.922 324 L HN -0.072 nan 8.230 nan 0.000 0.443 325 F N -0.689 118.997 119.950 -0.439 0.000 2.134 325 F HA -0.160 4.348 4.527 -0.031 0.000 0.299 325 F C 2.159 177.993 175.800 0.055 0.000 1.097 325 F CA 1.744 59.670 58.000 -0.122 0.000 1.264 325 F CB -0.582 38.380 39.000 -0.062 0.000 1.001 325 F HN -0.067 nan 8.300 nan 0.000 0.479 326 V N 0.585 120.488 119.914 -0.018 0.000 2.295 326 V HA -0.287 3.814 4.120 -0.031 0.000 0.246 326 V C 2.794 178.933 176.094 0.076 0.000 1.049 326 V CA 1.787 64.103 62.300 0.026 0.000 1.024 326 V CB -1.783 30.149 31.823 0.182 0.000 0.648 326 V HN 0.441 nan 8.190 nan 0.000 0.447 327 A N 0.030 122.860 122.820 0.017 0.000 1.883 327 A HA -0.200 4.102 4.320 -0.031 0.000 0.217 327 A C 2.035 179.654 177.584 0.059 0.000 1.186 327 A CA 1.935 53.996 52.037 0.040 0.000 0.624 327 A CB -0.781 18.206 19.000 -0.022 0.000 0.822 327 A HN 0.438 nan 8.150 nan 0.000 0.444 328 F N 0.254 120.173 119.950 -0.050 0.000 2.202 328 F HA -0.162 4.346 4.527 -0.031 0.000 0.301 328 F C 2.138 177.734 175.800 -0.340 0.000 1.082 328 F CA 0.836 58.768 58.000 -0.113 0.000 1.313 328 F CB -1.287 37.721 39.000 0.012 0.000 1.024 328 F HN 0.429 nan 8.300 nan 0.000 0.495 329 N N -1.310 117.216 118.700 -0.289 0.000 2.171 329 N HA -0.186 4.535 4.740 -0.031 0.000 0.184 329 N C 1.801 176.679 175.510 -1.053 0.000 1.021 329 N CA 0.838 53.319 53.050 -0.947 0.000 0.854 329 N CB -0.211 37.648 38.487 -1.048 0.000 0.994 329 N HN 0.163 nan 8.380 nan 0.000 0.426 330 W N 1.092 122.016 121.300 -0.626 0.000 2.363 330 W HA -0.078 4.563 4.660 -0.030 0.000 0.296 330 W C 2.062 178.349 176.519 -0.388 0.000 1.212 330 W CA 0.116 57.170 57.345 -0.485 0.000 1.260 330 W CB -0.602 28.733 29.460 -0.209 0.000 1.131 330 W HN 0.162 nan 8.180 nan 0.000 0.530 331 L N 0.960 122.091 121.223 -0.152 0.000 2.081 331 L HA -0.078 4.243 4.340 -0.031 0.000 0.212 331 L C 2.259 178.772 176.870 -0.594 0.000 1.080 331 L CA 2.470 57.172 54.840 -0.229 0.000 0.754 331 L CB -1.369 40.623 42.059 -0.111 0.000 0.893 331 L HN 0.022 nan 8.230 nan 0.000 0.433 332 G N -1.524 106.605 108.800 -1.119 0.000 2.433 332 G HA2 -0.311 3.630 3.960 -0.031 0.000 0.216 332 G HA3 -0.311 3.630 3.960 -0.031 0.000 0.216 332 G C 1.391 175.663 174.900 -1.047 0.000 1.186 332 G CA 0.901 44.628 45.100 -2.288 0.000 0.779 332 G HN 0.416 nan 8.290 nan 0.000 0.543 333 Y N 1.469 121.366 120.300 -0.672 0.000 2.193 333 Y HA -0.068 4.463 4.550 -0.031 0.000 0.285 333 Y C 3.169 178.989 175.900 -0.135 0.000 1.166 333 Y CA 0.204 58.147 58.100 -0.263 0.000 1.181 333 Y CB -1.213 37.068 38.460 -0.298 0.000 0.976 333 Y HN 0.283 nan 8.280 nan 0.000 0.520 334 A N 0.344 123.171 122.820 0.011 0.000 1.978 334 A HA -0.281 4.020 4.320 -0.031 0.000 0.220 334 A C 2.175 179.750 177.584 -0.016 0.000 1.170 334 A CA 1.792 53.843 52.037 0.023 0.000 0.636 334 A CB -1.127 17.873 19.000 -0.001 0.000 0.810 334 A HN 0.545 nan 8.150 nan 0.000 0.448 335 N N 0.241 118.885 118.700 -0.093 0.000 2.258 335 N HA -0.139 4.582 4.740 -0.031 0.000 0.187 335 N C 1.473 177.029 175.510 0.076 0.000 1.012 335 N CA 1.665 54.698 53.050 -0.027 0.000 0.870 335 N CB -0.274 38.172 38.487 -0.068 0.000 0.977 335 N HN 0.317 nan 8.380 nan 0.000 0.434 336 S N -1.135 114.626 115.700 0.100 0.000 2.507 336 S HA 0.089 4.540 4.470 -0.031 0.000 0.235 336 S C 1.545 176.183 174.600 0.064 0.000 0.988 336 S CA 0.702 58.970 58.200 0.114 0.000 0.944 336 S CB -0.132 63.138 63.200 0.118 0.000 0.762 336 S HN 0.604 nan 8.310 nan 0.000 0.526 337 A N 0.442 123.284 122.820 0.037 0.000 2.169 337 A HA 0.320 4.621 4.320 -0.031 0.000 0.210 337 A C 1.830 179.399 177.584 -0.025 0.000 1.168 337 A CA 0.118 52.160 52.037 0.008 0.000 0.813 337 A CB -0.207 18.800 19.000 0.012 0.000 0.861 337 A HN 0.455 nan 8.150 nan 0.000 0.481 338 M N -0.384 119.200 119.600 -0.026 0.000 2.388 338 M HA -0.011 4.450 4.480 -0.031 0.000 0.265 338 M C 1.479 177.697 176.300 -0.137 0.000 1.088 338 M CA 0.683 55.950 55.300 -0.056 0.000 1.134 338 M CB -0.278 32.305 32.600 -0.027 0.000 1.384 338 M HN 0.277 nan 8.290 nan 0.000 0.447 339 N N 0.711 119.299 118.700 -0.186 0.000 2.142 339 N HA -0.070 4.651 4.740 -0.031 0.000 0.186 339 N C -0.968 174.100 175.510 -0.736 0.000 1.023 339 N CA 1.297 54.055 53.050 -0.486 0.000 0.852 339 N CB -1.678 36.571 38.487 -0.396 0.000 0.998 339 N HN 0.174 nan 8.380 nan 0.000 0.424 340 P HA -0.025 nan 4.420 nan 0.000 0.218 340 P C 1.309 178.551 177.300 -0.097 0.000 1.149 340 P CA 0.840 63.856 63.100 -0.139 0.000 0.817 340 P CB 0.090 31.733 31.700 -0.094 0.000 0.785 341 I N -1.232 119.265 120.570 -0.122 0.000 2.202 341 I HA -0.213 3.939 4.170 -0.031 0.000 0.242 341 I C 2.252 178.346 176.117 -0.037 0.000 1.091 341 I CA 1.394 62.663 61.300 -0.053 0.000 1.368 341 I CB -0.644 37.328 38.000 -0.047 0.000 1.058 341 I HN -0.154 nan 8.210 nan 0.000 0.410 342 I N -0.254 120.236 120.570 -0.133 0.000 2.264 342 I HA -0.314 3.838 4.170 -0.031 0.000 0.248 342 I C 2.123 178.233 176.117 -0.013 0.000 1.111 342 I CA 1.363 62.602 61.300 -0.102 0.000 1.382 342 I CB -0.475 37.431 38.000 -0.157 0.000 1.060 342 I HN 0.208 nan 8.210 nan 0.000 0.418 343 Y N 0.011 120.283 120.300 -0.047 0.000 2.651 343 Y HA -0.160 4.372 4.550 -0.030 0.000 0.296 343 Y C 2.494 178.397 175.900 0.005 0.000 1.150 343 Y CA -0.223 57.768 58.100 -0.181 0.000 1.348 343 Y CB -1.559 36.557 38.460 -0.574 0.000 0.983 343 Y HN 0.281 nan 8.280 nan 0.000 0.555 344 C N -0.564 118.889 119.300 0.255 0.000 2.491 344 C HA -0.072 4.369 4.460 -0.031 0.000 0.277 344 C C 2.468 177.559 174.990 0.169 0.000 1.455 344 C CA 0.203 59.373 59.018 0.253 0.000 1.758 344 C CB -1.259 26.615 27.740 0.223 0.000 1.745 344 C HN 0.477 nan 8.230 nan 0.000 0.558 345 R N 0.695 121.281 120.500 0.143 0.000 2.189 345 R HA -0.054 4.267 4.340 -0.031 0.000 0.223 345 R C 1.162 177.537 176.300 0.124 0.000 1.092 345 R CA 0.650 56.821 56.100 0.118 0.000 0.989 345 R CB -0.093 30.271 30.300 0.108 0.000 0.876 345 R HN 0.411 nan 8.270 nan 0.000 0.457 346 S N 0.534 116.329 115.700 0.160 0.000 2.457 346 S HA 0.210 4.661 4.470 -0.031 0.000 0.289 346 S C -1.923 172.756 174.600 0.132 0.000 1.163 346 S CA -1.994 56.306 58.200 0.167 0.000 1.078 346 S CB 1.415 64.784 63.200 0.283 0.000 0.987 346 S HN -0.153 nan 8.310 nan 0.000 0.482 347 P HA -0.086 nan 4.420 nan 0.000 0.215 347 P C 0.850 178.152 177.300 0.003 0.000 1.153 347 P CA 1.032 64.158 63.100 0.044 0.000 0.853 347 P CB 0.106 31.823 31.700 0.028 0.000 0.788 348 D N -1.405 118.980 120.400 -0.025 0.000 2.123 348 D HA -0.142 4.479 4.640 -0.031 0.000 0.196 348 D C 1.853 178.001 176.300 -0.252 0.000 0.992 348 D CA 1.178 55.098 54.000 -0.133 0.000 0.833 348 D CB -0.610 40.087 40.800 -0.172 0.000 0.954 348 D HN 0.160 nan 8.370 nan 0.000 0.455 349 F N 1.059 120.860 119.950 -0.248 0.000 2.113 349 F HA -0.034 4.473 4.527 -0.033 0.000 0.297 349 F C 2.684 178.068 175.800 -0.694 0.000 1.103 349 F CA 0.799 58.476 58.000 -0.537 0.000 1.248 349 F CB -0.219 38.512 39.000 -0.448 0.000 0.999 349 F HN -0.215 nan 8.300 nan 0.000 0.475 350 R N 0.471 120.929 120.500 -0.070 0.000 2.083 350 R HA -0.203 4.118 4.340 -0.031 0.000 0.237 350 R C 2.158 178.488 176.300 0.051 0.000 1.137 350 R CA 1.826 57.975 56.100 0.081 0.000 0.951 350 R CB -0.174 30.200 30.300 0.123 0.000 0.851 350 R HN 0.144 nan 8.270 nan 0.000 0.434 351 K N -0.729 119.661 120.400 -0.016 0.000 2.097 351 K HA -0.052 4.249 4.320 -0.031 0.000 0.205 351 K C 1.925 178.511 176.600 -0.023 0.000 1.050 351 K CA 1.274 57.555 56.287 -0.009 0.000 0.938 351 K CB -0.014 32.470 32.500 -0.028 0.000 0.718 351 K HN 0.223 nan 8.250 nan 0.000 0.442 352 A N 0.364 123.115 122.820 -0.115 0.000 1.968 352 A HA -0.102 4.199 4.320 -0.031 0.000 0.217 352 A C 1.732 179.351 177.584 0.059 0.000 1.169 352 A CA 1.060 53.036 52.037 -0.101 0.000 0.638 352 A CB -0.496 18.359 19.000 -0.242 0.000 0.812 352 A HN 0.149 nan 8.150 nan 0.000 0.446 353 F N 0.346 120.347 119.950 0.086 0.000 2.146 353 F HA -0.050 4.458 4.527 -0.031 0.000 0.298 353 F C 2.199 178.036 175.800 0.062 0.000 1.096 353 F CA 1.339 59.395 58.000 0.093 0.000 1.275 353 F CB -0.751 38.323 39.000 0.122 0.000 1.008 353 F HN 0.150 nan 8.300 nan 0.000 0.480 354 K N -0.212 120.334 120.400 0.242 0.000 2.097 354 K HA -0.151 4.151 4.320 -0.031 0.000 0.205 354 K C 2.279 178.938 176.600 0.098 0.000 1.050 354 K CA 1.045 57.417 56.287 0.141 0.000 0.938 354 K CB -0.162 32.402 32.500 0.105 0.000 0.718 354 K HN 0.059 nan 8.250 nan 0.000 0.442 355 R N 0.761 121.311 120.500 0.082 0.000 2.115 355 R HA -0.050 4.271 4.340 -0.031 0.000 0.230 355 R C 1.978 178.316 176.300 0.063 0.000 1.111 355 R CA 0.956 57.088 56.100 0.054 0.000 0.976 355 R CB 0.004 30.320 30.300 0.028 0.000 0.870 355 R HN 0.157 nan 8.270 nan 0.000 0.445 356 L N 0.191 121.473 121.223 0.097 0.000 2.162 356 L HA -0.042 4.279 4.340 -0.031 0.000 0.205 356 L C 2.059 178.976 176.870 0.080 0.000 1.086 356 L CA 0.611 55.508 54.840 0.095 0.000 0.778 356 L CB -0.048 42.096 42.059 0.140 0.000 0.928 356 L HN 0.192 nan 8.230 nan 0.000 0.446 357 L N -0.128 121.148 121.223 0.089 0.000 2.465 357 L HA 0.055 4.377 4.340 -0.031 0.000 0.224 357 L C 1.285 178.181 176.870 0.044 0.000 1.145 357 L CA 0.242 55.118 54.840 0.060 0.000 0.834 357 L CB -0.679 41.415 42.059 0.058 0.000 0.944 357 L HN 0.334 nan 8.230 nan 0.000 0.451 358 A N 0.000 122.848 122.820 0.046 0.000 2.254 358 A HA 0.000 4.301 4.320 -0.031 0.000 0.244 358 A CA 0.000 52.057 52.037 0.034 0.000 0.836 358 A CB 0.000 19.016 19.000 0.027 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486