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 1sv6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTKHTLEQLA ADLRRAAEQG EAIAPLRDLI GIDNAEAAYA IQHINVQHDV DATA SEQUENCE AQGRRVVGRK VGLTHPKVQQ QLGVDQPDFG TLFADMCYGD NEIIPFSRVL DATA SEQUENCE QPRIEAEIAL VLNRDLPATD ITFDELYNAI EWVLPALEVV GSRIRDWSIQ DATA SEQUENCE FVDTVADNAS CGVYVIGGPA QRPAGLDLKN CAMKMTRNNE EVSSGRGSEC DATA SEQUENCE LGHPLNAAVW LARKMASLGE PLRTGDIILT GALGPMVAVN AGDRFEAHIE DATA SEQUENCE GIGSVAATFS S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N -0.385 114.158 114.554 -0.018 0.000 2.675 2 T HA 0.712 5.062 4.350 -0.000 0.000 0.241 2 T C 0.427 175.085 174.700 -0.071 0.000 0.949 2 T CA -0.128 61.949 62.100 -0.038 0.000 1.077 2 T CB 1.031 69.883 68.868 -0.027 0.000 1.797 2 T HN 0.613 nan 8.240 nan 0.000 0.551 3 K N -0.320 119.993 120.400 -0.145 0.000 2.118 3 K HA 0.275 4.595 4.320 -0.000 0.000 0.214 3 K C 2.292 178.772 176.600 -0.200 0.000 1.023 3 K CA 0.902 57.046 56.287 -0.239 0.000 0.948 3 K CB -1.020 31.210 32.500 -0.450 0.000 0.851 3 K HN 0.640 nan 8.250 nan 0.000 0.455 4 H N 0.961 120.035 119.070 0.008 0.000 2.539 4 H HA -0.086 4.470 4.556 -0.000 0.000 0.292 4 H C 1.487 176.817 175.328 0.003 0.000 1.069 4 H CA 1.404 57.456 56.048 0.007 0.000 1.244 4 H CB -0.700 29.064 29.762 0.005 0.000 1.365 4 H HN 0.291 nan 8.280 nan 0.000 0.575 5 T N 1.760 116.351 114.554 0.061 0.000 2.624 5 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 5 T C 2.189 176.909 174.700 0.033 0.000 1.050 5 T CA 1.438 63.561 62.100 0.038 0.000 1.163 5 T CB -0.157 68.718 68.868 0.011 0.000 0.861 5 T HN 0.141 nan 8.240 nan 0.000 0.443 6 L N 1.513 122.754 121.223 0.031 0.000 1.961 6 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 6 L C 2.891 179.781 176.870 0.033 0.000 1.075 6 L CA 1.863 56.720 54.840 0.028 0.000 0.749 6 L CB -1.758 40.321 42.059 0.034 0.000 0.890 6 L HN 0.472 nan 8.230 nan 0.000 0.433 7 E N 0.331 120.565 120.200 0.056 0.000 2.187 7 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 7 E C 1.865 178.481 176.600 0.026 0.000 1.004 7 E CA 1.535 57.967 56.400 0.053 0.000 0.813 7 E CB -0.589 29.166 29.700 0.091 0.000 0.736 7 E HN 0.621 nan 8.360 nan 0.000 0.468 8 Q N 0.179 120.003 119.800 0.039 0.000 2.123 8 Q HA 0.079 4.419 4.340 -0.000 0.000 0.199 8 Q C 2.588 178.581 176.000 -0.011 0.000 0.966 8 Q CA 0.904 56.715 55.803 0.015 0.000 0.845 8 Q CB 0.018 28.778 28.738 0.037 0.000 0.907 8 Q HN 0.309 nan 8.270 nan 0.000 0.439 9 L N -0.102 121.116 121.223 -0.009 0.000 2.109 9 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 9 L C 2.473 179.316 176.870 -0.046 0.000 1.086 9 L CA 0.759 55.582 54.840 -0.028 0.000 0.760 9 L CB -0.516 41.528 42.059 -0.025 0.000 0.910 9 L HN 0.190 nan 8.230 nan 0.000 0.437 10 A N 0.264 123.060 122.820 -0.040 0.000 1.940 10 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 10 A C 2.521 180.048 177.584 -0.096 0.000 1.176 10 A CA 1.810 53.812 52.037 -0.059 0.000 0.631 10 A CB -0.657 18.321 19.000 -0.037 0.000 0.814 10 A HN 0.403 nan 8.150 nan 0.000 0.446 11 A N -0.101 122.663 122.820 -0.093 0.000 1.933 11 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 11 A C 1.777 179.302 177.584 -0.099 0.000 1.175 11 A CA 1.797 53.762 52.037 -0.120 0.000 0.628 11 A CB -0.534 18.414 19.000 -0.087 0.000 0.814 11 A HN 0.474 nan 8.150 nan 0.000 0.444 12 D N 0.100 120.455 120.400 -0.074 0.000 2.104 12 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 12 D C 1.900 178.153 176.300 -0.079 0.000 0.994 12 D CA 0.934 54.894 54.000 -0.067 0.000 0.830 12 D CB -0.294 40.473 40.800 -0.055 0.000 0.959 12 D HN 0.220 nan 8.370 nan 0.000 0.452 13 L N 1.029 122.200 121.223 -0.087 0.000 2.042 13 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 13 L C 2.451 179.263 176.870 -0.096 0.000 1.076 13 L CA 1.341 56.124 54.840 -0.095 0.000 0.749 13 L CB -0.961 41.040 42.059 -0.098 0.000 0.893 13 L HN 0.074 nan 8.230 nan 0.000 0.432 14 R N -0.548 119.884 120.500 -0.114 0.000 2.082 14 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 14 R C 2.310 178.553 176.300 -0.095 0.000 1.136 14 R CA 1.738 57.762 56.100 -0.127 0.000 0.935 14 R CB -0.411 29.762 30.300 -0.213 0.000 0.842 14 R HN 0.290 nan 8.270 nan 0.000 0.430 15 R N 0.600 121.047 120.500 -0.089 0.000 2.091 15 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 15 R C 2.168 178.434 176.300 -0.058 0.000 1.136 15 R CA 1.603 57.664 56.100 -0.065 0.000 0.959 15 R CB -0.284 29.982 30.300 -0.057 0.000 0.856 15 R HN 0.253 nan 8.270 nan 0.000 0.437 16 A N 0.728 123.508 122.820 -0.066 0.000 1.908 16 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 16 A C 2.369 179.914 177.584 -0.065 0.000 1.181 16 A CA 1.923 53.921 52.037 -0.066 0.000 0.627 16 A CB -0.829 18.123 19.000 -0.080 0.000 0.818 16 A HN 0.577 nan 8.150 nan 0.000 0.445 17 A N -0.292 122.488 122.820 -0.068 0.000 1.873 17 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 17 A C 1.910 179.467 177.584 -0.045 0.000 1.186 17 A CA 1.519 53.521 52.037 -0.059 0.000 0.616 17 A CB -0.575 18.392 19.000 -0.056 0.000 0.823 17 A HN 0.628 nan 8.150 nan 0.000 0.442 18 E N -0.302 119.873 120.200 -0.043 0.000 2.058 18 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 18 E C 2.004 178.589 176.600 -0.026 0.000 0.997 18 E CA 1.510 57.890 56.400 -0.032 0.000 0.801 18 E CB -0.201 29.480 29.700 -0.032 0.000 0.746 18 E HN 0.711 nan 8.360 nan 0.000 0.450 19 Q N -0.569 119.213 119.800 -0.030 0.000 2.403 19 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 19 Q C 0.619 176.605 176.000 -0.024 0.000 0.932 19 Q CA 0.294 56.083 55.803 -0.024 0.000 0.945 19 Q CB 0.773 29.496 28.738 -0.024 0.000 1.045 19 Q HN 0.390 nan 8.270 nan 0.000 0.511 20 G N 2.048 110.829 108.800 -0.033 0.000 2.323 20 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 20 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 20 G C -0.536 174.344 174.900 -0.034 0.000 1.040 20 G CA 0.367 45.445 45.100 -0.036 0.000 0.942 20 G HN 0.368 nan 8.290 nan 0.000 0.506 21 E N -0.050 120.127 120.200 -0.040 0.000 2.279 21 E HA 0.562 4.912 4.350 -0.000 0.000 0.252 21 E C 0.540 177.110 176.600 -0.050 0.000 0.894 21 E CA -0.293 56.086 56.400 -0.036 0.000 0.785 21 E CB 1.448 31.132 29.700 -0.027 0.000 1.237 21 E HN 0.628 nan 8.360 nan 0.000 0.418 22 A N 3.969 126.755 122.820 -0.056 0.000 2.507 22 A HA 0.374 4.694 4.320 -0.000 0.000 0.235 22 A C 0.385 177.933 177.584 -0.060 0.000 1.070 22 A CA 0.027 52.019 52.037 -0.075 0.000 0.768 22 A CB 0.017 18.970 19.000 -0.079 0.000 1.011 22 A HN 0.697 nan 8.150 nan 0.000 0.502 23 I N -1.869 118.658 120.570 -0.070 0.000 3.170 23 I HA 0.828 4.998 4.170 -0.000 0.000 0.312 23 I C 0.317 176.401 176.117 -0.056 0.000 1.085 23 I CA -1.264 60.002 61.300 -0.056 0.000 0.999 23 I CB 1.809 39.775 38.000 -0.057 0.000 1.233 23 I HN 0.699 nan 8.210 nan 0.000 0.467 24 A N 2.476 125.271 122.820 -0.042 0.000 2.425 24 A HA 0.528 4.848 4.320 -0.000 0.000 0.242 24 A C -2.247 175.310 177.584 -0.045 0.000 1.077 24 A CA -1.122 50.894 52.037 -0.036 0.000 0.781 24 A CB -0.885 18.100 19.000 -0.024 0.000 1.020 24 A HN 0.662 nan 8.150 nan 0.000 0.494 25 P HA -0.004 nan 4.420 nan 0.000 0.266 25 P C 0.365 177.641 177.300 -0.040 0.000 1.193 25 P CA -0.146 62.927 63.100 -0.045 0.000 0.770 25 P CB 0.423 32.106 31.700 -0.028 0.000 0.836 26 L N 2.787 123.981 121.223 -0.049 0.000 2.307 26 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 26 L C 2.770 179.624 176.870 -0.027 0.000 1.099 26 L CA 1.291 56.105 54.840 -0.042 0.000 0.816 26 L CB -1.525 40.500 42.059 -0.058 0.000 0.952 26 L HN 0.531 nan 8.230 nan 0.000 0.455 27 R N 0.458 120.944 120.500 -0.024 0.000 2.190 27 R HA -0.260 4.080 4.340 -0.000 0.000 0.255 27 R C 1.388 177.690 176.300 0.002 0.000 1.143 27 R CA 2.244 58.341 56.100 -0.004 0.000 0.965 27 R CB -0.880 29.424 30.300 0.006 0.000 0.889 27 R HN 0.309 nan 8.270 nan 0.000 0.448 28 D N 0.568 120.967 120.400 -0.001 0.000 2.183 28 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 28 D C 1.762 178.063 176.300 0.001 0.000 0.969 28 D CA 1.055 55.056 54.000 0.002 0.000 0.842 28 D CB 0.028 40.829 40.800 0.000 0.000 0.957 28 D HN 0.257 nan 8.370 nan 0.000 0.484 29 L N 0.402 121.623 121.223 -0.003 0.000 2.554 29 L HA 0.090 4.430 4.340 -0.000 0.000 0.226 29 L C 2.074 178.944 176.870 0.000 0.000 1.137 29 L CA 0.630 55.469 54.840 -0.002 0.000 0.863 29 L CB -0.257 41.798 42.059 -0.006 0.000 0.985 29 L HN 0.144 nan 8.230 nan 0.000 0.451 30 I N -5.146 115.425 120.570 0.002 0.000 4.864 30 I HA 0.634 4.804 4.170 -0.000 0.000 0.337 30 I C 0.558 176.684 176.117 0.016 0.000 1.283 30 I CA -0.009 61.295 61.300 0.007 0.000 1.350 30 I CB 0.844 38.846 38.000 0.002 0.000 1.412 30 I HN 0.032 nan 8.210 nan 0.000 0.487 31 G N 3.001 111.811 108.800 0.017 0.000 3.445 31 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 31 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 31 G C -0.101 174.822 174.900 0.038 0.000 1.113 31 G CA -0.117 44.998 45.100 0.026 0.000 0.974 31 G HN 0.280 nan 8.290 nan 0.000 0.492 32 I N 1.063 121.656 120.570 0.039 0.000 2.597 32 I HA -0.137 4.033 4.170 -0.000 0.000 0.262 32 I C 2.074 178.238 176.117 0.079 0.000 1.194 32 I CA 2.613 63.946 61.300 0.056 0.000 1.437 32 I CB 0.007 38.034 38.000 0.046 0.000 1.096 32 I HN 0.684 nan 8.210 nan 0.000 0.451 33 D N -1.202 119.236 120.400 0.064 0.000 2.366 33 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 33 D C 0.860 177.214 176.300 0.090 0.000 1.022 33 D CA -0.012 54.029 54.000 0.067 0.000 0.868 33 D CB -0.851 39.975 40.800 0.043 0.000 0.953 33 D HN 0.285 nan 8.370 nan 0.000 0.514 34 N N 1.120 119.870 118.700 0.084 0.000 3.193 34 N HA 0.130 4.870 4.740 -0.000 0.000 0.312 34 N C 1.066 176.648 175.510 0.120 0.000 1.261 34 N CA 0.133 53.235 53.050 0.086 0.000 1.208 34 N CB 0.303 38.822 38.487 0.055 0.000 1.471 34 N HN 0.205 nan 8.380 nan 0.000 0.548 35 A N 1.185 124.121 122.820 0.193 0.000 1.908 35 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 35 A C 2.010 179.746 177.584 0.253 0.000 1.181 35 A CA 1.686 53.901 52.037 0.295 0.000 0.627 35 A CB -0.523 18.757 19.000 0.467 0.000 0.818 35 A HN 0.692 nan 8.150 nan 0.000 0.445 36 E N -0.071 120.257 120.200 0.213 0.000 2.147 36 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 36 E C 1.971 178.653 176.600 0.138 0.000 1.005 36 E CA 1.514 58.022 56.400 0.180 0.000 0.810 36 E CB -0.300 29.468 29.700 0.114 0.000 0.736 36 E HN 0.555 nan 8.360 nan 0.000 0.460 37 A N 0.930 123.804 122.820 0.090 0.000 1.897 37 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 37 A C 2.432 180.030 177.584 0.023 0.000 1.181 37 A CA 1.450 53.519 52.037 0.052 0.000 0.620 37 A CB -0.799 18.220 19.000 0.032 0.000 0.821 37 A HN 0.432 nan 8.150 nan 0.000 0.443 38 A N -1.010 121.799 122.820 -0.019 0.000 1.873 38 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 38 A C 2.106 179.578 177.584 -0.188 0.000 1.193 38 A CA 1.761 53.705 52.037 -0.154 0.000 0.629 38 A CB -1.015 17.815 19.000 -0.282 0.000 0.826 38 A HN 0.615 nan 8.150 nan 0.000 0.447 39 Y N -0.297 119.969 120.300 -0.056 0.000 2.274 39 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 39 Y C 2.855 178.763 175.900 0.014 0.000 1.145 39 Y CA 0.807 58.872 58.100 -0.058 0.000 1.203 39 Y CB -0.194 38.260 38.460 -0.010 0.000 0.984 39 Y HN 0.377 nan 8.280 nan 0.000 0.533 40 A N 0.257 123.174 122.820 0.162 0.000 1.902 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 40 A C 2.168 179.829 177.584 0.130 0.000 1.181 40 A CA 1.629 53.747 52.037 0.134 0.000 0.623 40 A CB -0.922 18.129 19.000 0.086 0.000 0.818 40 A HN 0.481 nan 8.150 nan 0.000 0.443 41 I N -0.559 120.045 120.570 0.057 0.000 2.226 41 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 41 I C 2.839 178.970 176.117 0.025 0.000 1.100 41 I CA 1.877 63.190 61.300 0.022 0.000 1.374 41 I CB -0.406 37.573 38.000 -0.035 0.000 1.057 41 I HN 0.563 nan 8.210 nan 0.000 0.413 42 Q N 0.421 120.222 119.800 0.002 0.000 2.084 42 Q HA -0.309 4.031 4.340 -0.000 0.000 0.202 42 Q C 2.225 178.284 176.000 0.098 0.000 0.978 42 Q CA 1.982 57.787 55.803 0.003 0.000 0.844 42 Q CB -0.169 28.521 28.738 -0.079 0.000 0.898 42 Q HN 0.552 nan 8.270 nan 0.000 0.426 43 H N 0.110 119.228 119.070 0.081 0.000 2.353 43 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 43 H C 1.827 177.219 175.328 0.106 0.000 1.090 43 H CA 1.954 58.072 56.048 0.116 0.000 1.327 43 H CB -0.003 29.833 29.762 0.123 0.000 1.383 43 H HN 0.274 nan 8.280 nan 0.000 0.508 44 I N 0.829 121.482 120.570 0.138 0.000 2.208 44 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 44 I C 1.670 177.819 176.117 0.054 0.000 1.097 44 I CA 1.218 62.572 61.300 0.090 0.000 1.363 44 I CB -1.005 37.044 38.000 0.082 0.000 1.051 44 I HN 0.429 nan 8.210 nan 0.000 0.413 45 N N 0.527 119.252 118.700 0.042 0.000 2.250 45 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 45 N C 2.077 177.662 175.510 0.125 0.000 1.017 45 N CA 0.772 53.854 53.050 0.054 0.000 0.866 45 N CB -0.237 38.261 38.487 0.017 0.000 0.985 45 N HN 0.163 nan 8.380 nan 0.000 0.429 46 V N 1.451 121.435 119.914 0.118 0.000 2.261 46 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 46 V C 2.447 178.612 176.094 0.117 0.000 1.047 46 V CA 1.537 63.975 62.300 0.230 0.000 1.015 46 V CB -0.537 31.352 31.823 0.111 0.000 0.642 46 V HN 0.176 nan 8.190 nan 0.000 0.446 47 Q N -0.493 119.275 119.800 -0.053 0.000 2.077 47 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 47 Q C 2.276 178.293 176.000 0.029 0.000 0.989 47 Q CA 2.215 57.989 55.803 -0.048 0.000 0.853 47 Q CB -0.660 28.025 28.738 -0.089 0.000 0.907 47 Q HN 0.786 nan 8.270 nan 0.000 0.418 48 H N -0.206 118.848 119.070 -0.027 0.000 2.321 48 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 48 H C 1.097 176.393 175.328 -0.054 0.000 1.087 48 H CA 1.917 57.947 56.048 -0.030 0.000 1.319 48 H CB 0.171 29.916 29.762 -0.028 0.000 1.379 48 H HN 0.249 nan 8.280 nan 0.000 0.501 49 D N 0.124 120.569 120.400 0.075 0.000 2.097 49 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 49 D C 2.588 178.798 176.300 -0.149 0.000 0.989 49 D CA 1.070 55.005 54.000 -0.109 0.000 0.827 49 D CB -0.319 40.285 40.800 -0.327 0.000 0.966 49 D HN 0.191 nan 8.370 nan 0.000 0.456 50 V N 1.192 121.094 119.914 -0.019 0.000 2.332 50 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 50 V C 2.419 178.487 176.094 -0.044 0.000 1.055 50 V CA 1.807 64.120 62.300 0.022 0.000 1.038 50 V CB -0.824 31.050 31.823 0.084 0.000 0.651 50 V HN 0.219 nan 8.190 nan 0.000 0.450 51 A N -1.132 121.640 122.820 -0.080 0.000 2.131 51 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 51 A C 1.969 179.471 177.584 -0.136 0.000 1.158 51 A CA 1.491 53.464 52.037 -0.106 0.000 0.665 51 A CB -0.369 18.546 19.000 -0.142 0.000 0.795 51 A HN 0.679 nan 8.150 nan 0.000 0.460 52 Q N -1.895 117.806 119.800 -0.166 0.000 2.204 52 Q HA 0.323 4.663 4.340 -0.000 0.000 0.209 52 Q C 1.025 176.959 176.000 -0.111 0.000 0.861 52 Q CA 0.293 56.004 55.803 -0.153 0.000 0.971 52 Q CB 0.432 29.057 28.738 -0.189 0.000 1.095 52 Q HN 0.812 nan 8.270 nan 0.000 0.486 53 G N 1.461 110.210 108.800 -0.085 0.000 2.234 53 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 53 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 53 G C 0.246 175.112 174.900 -0.057 0.000 0.997 53 G CA -0.498 44.566 45.100 -0.060 0.000 0.623 53 G HN 0.247 nan 8.290 nan 0.000 0.514 54 R N 0.610 121.040 120.500 -0.116 0.000 2.623 54 R HA 0.385 4.725 4.340 -0.000 0.000 0.271 54 R C 0.563 176.918 176.300 0.090 0.000 1.043 54 R CA 0.015 56.032 56.100 -0.138 0.000 1.083 54 R CB 0.482 30.419 30.300 -0.605 0.000 0.974 54 R HN 0.359 nan 8.270 nan 0.000 0.436 55 R N 2.532 123.160 120.500 0.214 0.000 2.310 55 R HA 0.201 4.540 4.340 -0.000 0.000 0.324 55 R C -0.910 175.596 176.300 0.343 0.000 0.955 55 R CA -0.533 55.710 56.100 0.237 0.000 0.830 55 R CB 1.132 31.506 30.300 0.124 0.000 1.154 55 R HN 0.335 nan 8.270 nan 0.000 0.458 56 V N 6.324 126.379 119.914 0.234 0.000 2.521 56 V HA 0.003 4.122 4.120 -0.000 0.000 0.286 56 V C 1.155 177.256 176.094 0.012 0.000 1.034 56 V CA 0.147 62.445 62.300 -0.003 0.000 1.045 56 V CB 1.262 33.047 31.823 -0.063 0.000 0.974 56 V HN 0.803 nan 8.190 nan 0.000 0.480 57 V N 1.798 121.707 119.914 -0.008 0.000 3.645 57 V HA 0.808 4.928 4.120 -0.000 0.000 0.275 57 V C 0.688 176.775 176.094 -0.011 0.000 1.356 57 V CA 0.807 63.122 62.300 0.025 0.000 1.051 57 V CB -0.060 31.816 31.823 0.088 0.000 0.828 57 V HN 1.079 nan 8.190 nan 0.000 0.441 58 G N 0.164 108.928 108.800 -0.060 0.000 2.323 58 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 58 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 58 G C -1.679 173.168 174.900 -0.087 0.000 1.278 58 G CA -0.863 44.195 45.100 -0.071 0.000 0.860 58 G HN 0.226 nan 8.290 nan 0.000 0.504 59 R N -0.329 120.132 120.500 -0.065 0.000 2.930 59 R HA 0.763 5.103 4.340 -0.000 0.000 0.257 59 R C -0.837 175.466 176.300 0.004 0.000 1.107 59 R CA -0.896 55.202 56.100 -0.003 0.000 0.999 59 R CB 1.854 32.155 30.300 0.002 0.000 1.209 59 R HN 0.736 nan 8.270 nan 0.000 0.486 60 K N 0.779 121.237 120.400 0.097 0.000 2.464 60 K HA 0.366 4.686 4.320 -0.000 0.000 0.253 60 K C -1.517 175.195 176.600 0.186 0.000 0.933 60 K CA -0.522 55.813 56.287 0.080 0.000 0.801 60 K CB 2.168 34.688 32.500 0.033 0.000 1.271 60 K HN 0.318 nan 8.250 nan 0.000 0.430 61 V N 2.573 122.579 119.914 0.154 0.000 2.398 61 V HA 0.595 4.715 4.120 -0.000 0.000 0.286 61 V C 0.658 176.815 176.094 0.105 0.000 1.026 61 V CA -0.518 61.896 62.300 0.191 0.000 0.868 61 V CB 1.259 33.191 31.823 0.182 0.000 0.982 61 V HN 0.889 nan 8.190 nan 0.000 0.443 62 G N 2.697 111.554 108.800 0.096 0.000 2.667 62 G HA2 0.625 4.585 3.960 -0.000 0.000 0.310 62 G HA3 0.625 4.585 3.960 -0.000 0.000 0.310 62 G C -0.149 174.765 174.900 0.023 0.000 1.259 62 G CA -1.171 43.965 45.100 0.061 0.000 1.019 62 G HN 0.861 nan 8.290 nan 0.000 0.496 63 L N -0.634 120.616 121.223 0.045 0.000 3.660 63 L HA -0.209 4.131 4.340 -0.000 0.000 0.440 63 L C 1.341 178.206 176.870 -0.008 0.000 1.262 63 L CA 0.525 55.391 54.840 0.043 0.000 0.837 63 L CB -2.137 39.974 42.059 0.086 0.000 1.689 63 L HN 0.727 nan 8.230 nan 0.000 0.890 64 T N -3.904 110.656 114.554 0.010 0.000 3.332 64 T HA 0.178 4.528 4.350 -0.000 0.000 0.246 64 T C 0.234 174.962 174.700 0.047 0.000 0.943 64 T CA -0.206 61.886 62.100 -0.014 0.000 0.922 64 T CB -0.008 68.861 68.868 0.000 0.000 1.086 64 T HN 0.446 nan 8.240 nan 0.000 0.590 65 H N 0.181 119.227 119.070 -0.039 0.000 3.042 65 H HA 0.283 4.839 4.556 -0.000 0.000 0.345 65 H C -2.746 172.565 175.328 -0.028 0.000 1.052 65 H CA -1.840 54.192 56.048 -0.026 0.000 1.311 65 H CB 2.728 32.481 29.762 -0.015 0.000 1.810 65 H HN -0.179 nan 8.280 nan 0.000 0.505 66 P HA -0.188 nan 4.420 nan 0.000 0.216 66 P C 1.250 178.654 177.300 0.172 0.000 1.154 66 P CA 1.791 64.954 63.100 0.104 0.000 0.865 66 P CB 0.497 32.211 31.700 0.023 0.000 0.789 67 K N -0.654 119.945 120.400 0.332 0.000 2.009 67 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 67 K C 1.964 178.584 176.600 0.034 0.000 1.049 67 K CA 1.518 57.864 56.287 0.099 0.000 0.929 67 K CB -1.010 31.454 32.500 -0.061 0.000 0.714 67 K HN -0.006 nan 8.250 nan 0.000 0.440 68 V N 1.849 121.777 119.914 0.024 0.000 2.490 68 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 68 V C 2.204 178.326 176.094 0.047 0.000 1.061 68 V CA 1.651 63.962 62.300 0.017 0.000 1.064 68 V CB -0.513 31.322 31.823 0.020 0.000 0.670 68 V HN 0.359 nan 8.190 nan 0.000 0.461 69 Q N -0.696 119.136 119.800 0.053 0.000 2.016 69 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 69 Q C 2.401 178.403 176.000 0.004 0.000 0.978 69 Q CA 1.292 57.109 55.803 0.023 0.000 0.833 69 Q CB -0.244 28.491 28.738 -0.006 0.000 0.895 69 Q HN 0.528 nan 8.270 nan 0.000 0.427 70 Q N 0.592 120.397 119.800 0.009 0.000 2.291 70 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 70 Q C 1.726 177.730 176.000 0.007 0.000 0.976 70 Q CA 1.210 57.013 55.803 0.000 0.000 0.875 70 Q CB -0.208 28.534 28.738 0.007 0.000 0.927 70 Q HN 0.483 nan 8.270 nan 0.000 0.450 71 Q N -0.125 119.685 119.800 0.017 0.000 2.369 71 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 71 Q C 0.438 176.459 176.000 0.035 0.000 0.963 71 Q CA 0.640 56.455 55.803 0.020 0.000 0.894 71 Q CB 0.313 29.059 28.738 0.014 0.000 0.965 71 Q HN 0.187 nan 8.270 nan 0.000 0.475 72 L N -0.654 120.597 121.223 0.046 0.000 2.959 72 L HA 0.394 4.733 4.340 -0.000 0.000 0.259 72 L C 0.754 177.650 176.870 0.043 0.000 1.185 72 L CA 0.691 55.578 54.840 0.078 0.000 0.998 72 L CB 0.917 43.067 42.059 0.152 0.000 1.337 72 L HN 0.235 nan 8.230 nan 0.000 0.555 73 G N 0.339 109.140 108.800 0.002 0.000 2.198 73 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.257 73 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.257 73 G C 0.139 174.978 174.900 -0.102 0.000 1.042 73 G CA 0.480 45.562 45.100 -0.031 0.000 0.791 73 G HN 0.443 nan 8.290 nan 0.000 0.502 74 V N -4.142 115.693 119.914 -0.133 0.000 3.167 74 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 74 V C -0.018 175.994 176.094 -0.137 0.000 1.207 74 V CA -0.079 62.082 62.300 -0.231 0.000 1.059 74 V CB 2.387 33.904 31.823 -0.510 0.000 1.079 74 V HN 0.461 nan 8.190 nan 0.000 0.446 75 D N -0.761 119.557 120.400 -0.137 0.000 2.712 75 D HA 0.270 4.910 4.640 -0.000 0.000 0.300 75 D C -0.148 176.103 176.300 -0.082 0.000 1.521 75 D CA -0.117 53.835 54.000 -0.080 0.000 0.790 75 D CB 0.584 41.353 40.800 -0.051 0.000 1.155 75 D HN 0.536 nan 8.370 nan 0.000 0.456 76 Q N 0.248 119.977 119.800 -0.119 0.000 2.451 76 Q HA 0.498 4.838 4.340 -0.000 0.000 0.281 76 Q C -2.787 173.079 176.000 -0.223 0.000 1.099 76 Q CA -1.563 54.168 55.803 -0.121 0.000 0.806 76 Q CB 2.923 31.682 28.738 0.035 0.000 1.419 76 Q HN -0.003 nan 8.270 nan 0.000 0.427 77 P HA 0.217 nan 4.420 nan 0.000 0.297 77 P C -0.930 176.176 177.300 -0.324 0.000 1.303 77 P CA -0.190 62.490 63.100 -0.699 0.000 0.753 77 P CB 0.662 31.483 31.700 -1.465 0.000 1.281 78 D N -1.441 118.891 120.400 -0.115 0.000 2.490 78 D HA 0.572 5.212 4.640 -0.000 0.000 0.232 78 D C -1.604 174.949 176.300 0.423 0.000 1.053 78 D CA -0.444 53.698 54.000 0.235 0.000 0.914 78 D CB 1.008 41.882 40.800 0.123 0.000 1.431 78 D HN 0.231 nan 8.370 nan 0.000 0.483 79 F N -0.045 120.152 119.950 0.411 0.000 2.581 79 F HA 0.795 5.322 4.527 -0.000 0.000 0.311 79 F C -0.631 175.314 175.800 0.241 0.000 1.113 79 F CA -0.634 57.580 58.000 0.357 0.000 0.935 79 F CB 1.699 40.969 39.000 0.449 0.000 1.232 79 F HN 0.315 nan 8.300 nan 0.000 0.445 80 G N 1.562 110.551 108.800 0.315 0.000 2.569 80 G HA2 0.579 4.539 3.960 -0.000 0.000 0.300 80 G HA3 0.579 4.539 3.960 -0.000 0.000 0.300 80 G C -1.623 173.409 174.900 0.220 0.000 1.269 80 G CA -1.129 44.045 45.100 0.125 0.000 0.959 80 G HN 0.705 nan 8.290 nan 0.000 0.478 81 T N 1.245 115.850 114.554 0.084 0.000 2.799 81 T HA 0.491 4.841 4.350 -0.000 0.000 0.286 81 T C 0.109 174.666 174.700 -0.239 0.000 0.973 81 T CA -0.120 61.940 62.100 -0.067 0.000 1.035 81 T CB 0.944 69.719 68.868 -0.155 0.000 0.932 81 T HN 0.244 nan 8.240 nan 0.000 0.469 82 L N 3.463 124.533 121.223 -0.256 0.000 2.309 82 L HA 0.606 4.946 4.340 -0.000 0.000 0.282 82 L C -0.742 175.954 176.870 -0.291 0.000 1.036 82 L CA -0.813 53.936 54.840 -0.152 0.000 0.806 82 L CB 0.814 42.826 42.059 -0.079 0.000 1.220 82 L HN 0.527 nan 8.230 nan 0.000 0.429 83 F N 0.090 120.146 119.950 0.178 0.000 2.507 83 F HA 0.482 5.009 4.527 -0.000 0.000 0.327 83 F C 1.109 176.975 175.800 0.109 0.000 1.068 83 F CA -0.454 57.614 58.000 0.112 0.000 0.965 83 F CB 1.749 40.789 39.000 0.067 0.000 1.192 83 F HN 0.534 nan 8.300 nan 0.000 0.476 84 A N 1.088 124.066 122.820 0.263 0.000 1.892 84 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 84 A C 1.850 179.442 177.584 0.013 0.000 1.188 84 A CA 2.132 54.241 52.037 0.120 0.000 0.631 84 A CB -0.990 18.058 19.000 0.080 0.000 0.822 84 A HN 0.838 nan 8.150 nan 0.000 0.447 85 D N -0.772 119.638 120.400 0.017 0.000 2.403 85 D HA -0.126 4.514 4.640 -0.000 0.000 0.227 85 D C 1.523 177.730 176.300 -0.155 0.000 0.995 85 D CA 0.979 54.923 54.000 -0.094 0.000 0.928 85 D CB -0.315 40.444 40.800 -0.068 0.000 0.887 85 D HN 0.562 nan 8.370 nan 0.000 0.529 86 M N -0.058 119.495 119.600 -0.079 0.000 2.509 86 M HA 0.068 4.548 4.480 -0.000 0.000 0.250 86 M C 0.760 176.712 176.300 -0.580 0.000 1.132 86 M CA -0.082 55.150 55.300 -0.114 0.000 1.080 86 M CB 0.752 33.464 32.600 0.186 0.000 1.408 86 M HN 0.034 nan 8.290 nan 0.000 0.484 87 C N 1.844 120.721 119.300 -0.705 0.000 2.373 87 C HA 0.294 4.754 4.460 -0.000 0.000 0.354 87 C C -0.500 174.134 174.990 -0.593 0.000 1.249 87 C CA -0.599 57.871 59.018 -0.913 0.000 1.784 87 C CB -1.062 26.409 27.740 -0.449 0.000 2.408 87 C HN 0.298 nan 8.230 nan 0.000 0.542 88 Y N 3.407 123.482 120.300 -0.376 0.000 2.420 88 Y HA 0.553 5.103 4.550 -0.000 0.000 0.334 88 Y C 1.024 176.843 175.900 -0.135 0.000 1.094 88 Y CA 0.347 58.326 58.100 -0.202 0.000 1.126 88 Y CB 1.525 39.874 38.460 -0.186 0.000 1.217 88 Y HN 0.849 nan 8.280 nan 0.000 0.462 89 G N 0.753 109.588 108.800 0.058 0.000 2.537 89 G HA2 0.123 4.083 3.960 -0.000 0.000 0.273 89 G HA3 0.123 4.083 3.960 -0.000 0.000 0.273 89 G C -0.866 174.051 174.900 0.028 0.000 1.189 89 G CA -0.537 44.577 45.100 0.023 0.000 0.881 89 G HN 0.582 nan 8.290 nan 0.000 0.535 90 D N -0.640 119.765 120.400 0.008 0.000 2.493 90 D HA -0.088 4.552 4.640 -0.000 0.000 0.240 90 D C 1.073 177.368 176.300 -0.008 0.000 1.142 90 D CA 0.705 54.704 54.000 -0.002 0.000 0.872 90 D CB -0.068 40.724 40.800 -0.012 0.000 1.173 90 D HN 0.646 nan 8.370 nan 0.000 0.467 91 N N 1.286 119.976 118.700 -0.015 0.000 2.735 91 N HA -0.263 4.477 4.740 -0.000 0.000 0.248 91 N C -0.441 175.054 175.510 -0.024 0.000 1.083 91 N CA 0.500 53.539 53.050 -0.019 0.000 0.703 91 N CB -0.362 38.118 38.487 -0.011 0.000 1.005 91 N HN 0.631 nan 8.380 nan 0.000 0.550 92 E N -0.102 120.078 120.200 -0.033 0.000 2.504 92 E HA 0.583 4.933 4.350 -0.000 0.000 0.253 92 E C -0.223 176.322 176.600 -0.091 0.000 1.151 92 E CA -0.623 55.764 56.400 -0.022 0.000 0.972 92 E CB 0.893 30.623 29.700 0.051 0.000 1.247 92 E HN 0.257 nan 8.360 nan 0.000 0.519 93 I N 2.241 122.764 120.570 -0.079 0.000 2.378 93 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 93 I C -0.552 175.419 176.117 -0.242 0.000 0.992 93 I CA -0.497 60.718 61.300 -0.142 0.000 1.154 93 I CB 1.255 39.222 38.000 -0.055 0.000 1.315 93 I HN 0.361 nan 8.210 nan 0.000 0.448 94 I N 7.888 128.181 120.570 -0.462 0.000 2.336 94 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 94 I C -2.314 173.681 176.117 -0.202 0.000 0.991 94 I CA -2.112 58.817 61.300 -0.618 0.000 1.227 94 I CB 1.399 38.754 38.000 -1.076 0.000 1.366 94 I HN 0.185 nan 8.210 nan 0.000 0.466 95 P HA -0.030 nan 4.420 nan 0.000 0.266 95 P C 0.345 177.759 177.300 0.189 0.000 1.215 95 P CA 0.042 63.198 63.100 0.093 0.000 0.763 95 P CB 0.297 32.049 31.700 0.086 0.000 0.806 96 F N 3.910 123.951 119.950 0.151 0.000 2.250 96 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 96 F C 1.960 177.833 175.800 0.121 0.000 1.077 96 F CA 2.111 60.227 58.000 0.194 0.000 1.348 96 F CB -0.303 38.780 39.000 0.138 0.000 1.040 96 F HN 0.258 nan 8.300 nan 0.000 0.509 97 S N -0.695 115.035 115.700 0.049 0.000 2.527 97 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 97 S C 2.020 176.587 174.600 -0.055 0.000 0.985 97 S CA 0.421 58.598 58.200 -0.038 0.000 0.921 97 S CB -0.389 62.842 63.200 0.051 0.000 0.772 97 S HN 0.344 nan 8.310 nan 0.000 0.529 98 R N 1.968 122.461 120.500 -0.012 0.000 2.091 98 R HA 0.056 4.396 4.340 -0.000 0.000 0.238 98 R C 0.103 176.398 176.300 -0.009 0.000 1.136 98 R CA 1.273 57.384 56.100 0.019 0.000 0.959 98 R CB -0.897 29.447 30.300 0.074 0.000 0.856 98 R HN 0.385 nan 8.270 nan 0.000 0.437 99 V N 1.478 121.358 119.914 -0.057 0.000 2.459 99 V HA 0.131 4.251 4.120 -0.000 0.000 0.295 99 V C 0.982 176.993 176.094 -0.138 0.000 1.029 99 V CA -0.601 61.663 62.300 -0.059 0.000 0.874 99 V CB 1.584 33.404 31.823 -0.006 0.000 0.985 99 V HN 0.171 nan 8.190 nan 0.000 0.438 100 L N 3.999 125.164 121.223 -0.097 0.000 1.955 100 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 100 L C 1.388 178.210 176.870 -0.080 0.000 1.072 100 L CA 2.059 56.837 54.840 -0.103 0.000 0.755 100 L CB -0.294 41.703 42.059 -0.103 0.000 0.888 100 L HN 0.781 nan 8.230 nan 0.000 0.432 101 Q N -0.026 119.778 119.800 0.006 0.000 2.851 101 Q HA 0.280 4.620 4.340 -0.000 0.000 0.331 101 Q C -2.292 173.857 176.000 0.249 0.000 0.979 101 Q CA -2.065 53.846 55.803 0.180 0.000 0.955 101 Q CB 0.749 29.723 28.738 0.395 0.000 1.298 101 Q HN 0.181 nan 8.270 nan 0.000 0.432 102 P HA -0.140 nan 4.420 nan 0.000 0.257 102 P C -0.801 176.457 177.300 -0.071 0.000 1.144 102 P CA 0.903 63.954 63.100 -0.082 0.000 0.761 102 P CB 0.371 31.887 31.700 -0.306 0.000 0.734 103 R N 2.739 123.195 120.500 -0.073 0.000 2.522 103 R HA 0.431 4.771 4.340 -0.000 0.000 0.273 103 R C -0.516 175.690 176.300 -0.156 0.000 1.133 103 R CA -0.724 55.276 56.100 -0.166 0.000 0.969 103 R CB 0.997 31.151 30.300 -0.243 0.000 1.235 103 R HN 0.361 nan 8.270 nan 0.000 0.433 104 I N -1.016 119.385 120.570 -0.281 0.000 2.822 104 I HA 0.684 4.854 4.170 -0.000 0.000 0.312 104 I C -0.441 175.583 176.117 -0.156 0.000 1.011 104 I CA -0.676 60.484 61.300 -0.233 0.000 1.105 104 I CB 1.585 39.325 38.000 -0.433 0.000 1.291 104 I HN 0.624 nan 8.210 nan 0.000 0.474 105 E N 1.967 122.124 120.200 -0.071 0.000 2.363 105 E HA 0.741 5.091 4.350 -0.000 0.000 0.281 105 E C -1.718 174.887 176.600 0.010 0.000 0.953 105 E CA -1.280 55.105 56.400 -0.026 0.000 0.778 105 E CB 1.538 31.229 29.700 -0.014 0.000 1.220 105 E HN 0.910 nan 8.360 nan 0.000 0.431 106 A N 2.654 125.489 122.820 0.025 0.000 2.366 106 A HA 0.487 4.807 4.320 -0.000 0.000 0.272 106 A C -0.359 177.246 177.584 0.035 0.000 1.135 106 A CA -0.148 51.912 52.037 0.038 0.000 0.804 106 A CB 0.435 19.465 19.000 0.050 0.000 1.064 106 A HN 0.656 nan 8.150 nan 0.000 0.499 107 E N 1.058 121.279 120.200 0.036 0.000 2.445 107 E HA 0.561 4.911 4.350 -0.000 0.000 0.273 107 E C -1.340 175.277 176.600 0.028 0.000 0.961 107 E CA -0.740 55.678 56.400 0.031 0.000 0.807 107 E CB 1.996 31.713 29.700 0.028 0.000 1.362 107 E HN 0.594 nan 8.360 nan 0.000 0.453 108 I N 1.421 122.004 120.570 0.022 0.000 2.378 108 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 108 I C -0.482 175.645 176.117 0.017 0.000 0.992 108 I CA -0.549 60.764 61.300 0.022 0.000 1.154 108 I CB 1.548 39.557 38.000 0.016 0.000 1.315 108 I HN 0.471 nan 8.210 nan 0.000 0.448 109 A N 7.750 130.583 122.820 0.023 0.000 2.312 109 A HA 0.893 5.213 4.320 -0.000 0.000 0.328 109 A C -0.823 176.781 177.584 0.033 0.000 1.158 109 A CA -0.488 51.556 52.037 0.012 0.000 0.821 109 A CB 0.985 19.992 19.000 0.011 0.000 1.170 109 A HN 0.691 nan 8.150 nan 0.000 0.490 110 L N 1.793 123.030 121.223 0.023 0.000 2.386 110 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 110 L C -0.967 175.935 176.870 0.054 0.000 0.993 110 L CA -0.954 53.911 54.840 0.043 0.000 0.819 110 L CB 2.121 44.185 42.059 0.008 0.000 1.294 110 L HN 0.418 nan 8.230 nan 0.000 0.414 111 V N 3.838 123.815 119.914 0.105 0.000 2.435 111 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 111 V C 0.164 176.302 176.094 0.073 0.000 1.030 111 V CA -0.518 61.852 62.300 0.116 0.000 0.881 111 V CB 1.971 33.932 31.823 0.230 0.000 0.983 111 V HN 0.504 nan 8.190 nan 0.000 0.445 112 L N 3.693 124.939 121.223 0.040 0.000 2.350 112 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 112 L C 1.373 178.244 176.870 0.001 0.000 1.099 112 L CA -0.032 54.813 54.840 0.008 0.000 0.808 112 L CB 0.653 42.707 42.059 -0.008 0.000 1.149 112 L HN 0.670 nan 8.230 nan 0.000 0.442 113 N N 0.894 119.580 118.700 -0.022 0.000 2.135 113 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 113 N C 0.249 175.744 175.510 -0.024 0.000 1.027 113 N CA 0.748 53.778 53.050 -0.034 0.000 0.849 113 N CB 0.318 38.778 38.487 -0.046 0.000 1.002 113 N HN 0.523 nan 8.380 nan 0.000 0.425 114 R N 0.245 120.731 120.500 -0.024 0.000 2.781 114 R HA 0.272 4.612 4.340 -0.000 0.000 0.268 114 R C -1.864 174.421 176.300 -0.025 0.000 1.047 114 R CA -0.651 55.436 56.100 -0.022 0.000 0.925 114 R CB -0.033 30.252 30.300 -0.024 0.000 1.246 114 R HN -0.223 nan 8.270 nan 0.000 0.456 115 D N 1.053 121.438 120.400 -0.025 0.000 2.372 115 D HA 0.304 4.944 4.640 -0.000 0.000 0.243 115 D C -0.094 176.183 176.300 -0.039 0.000 1.121 115 D CA 0.081 54.062 54.000 -0.032 0.000 0.898 115 D CB 0.818 41.601 40.800 -0.029 0.000 1.202 115 D HN 0.300 nan 8.370 nan 0.000 0.428 116 L N 2.539 123.733 121.223 -0.049 0.000 2.433 116 L HA 0.242 4.581 4.340 -0.000 0.000 0.256 116 L C -1.924 174.906 176.870 -0.066 0.000 1.063 116 L CA -1.431 53.376 54.840 -0.056 0.000 0.922 116 L CB 1.857 43.878 42.059 -0.064 0.000 1.238 116 L HN 0.128 nan 8.230 nan 0.000 0.466 117 P HA 0.066 nan 4.420 nan 0.000 0.245 117 P C 0.666 177.927 177.300 -0.064 0.000 1.203 117 P CA 0.090 63.154 63.100 -0.060 0.000 0.792 117 P CB 0.462 32.134 31.700 -0.047 0.000 0.997 118 A N 0.722 123.507 122.820 -0.059 0.000 2.520 118 A HA 0.224 4.544 4.320 -0.000 0.000 0.245 118 A C 1.416 178.957 177.584 -0.073 0.000 1.072 118 A CA 0.511 52.515 52.037 -0.056 0.000 0.761 118 A CB -0.310 18.664 19.000 -0.044 0.000 1.004 118 A HN 0.262 nan 8.150 nan 0.000 0.499 119 T N -1.014 113.497 114.554 -0.072 0.000 3.113 119 T HA 0.039 4.389 4.350 -0.000 0.000 0.256 119 T C 0.234 174.886 174.700 -0.079 0.000 1.131 119 T CA 0.907 62.953 62.100 -0.090 0.000 1.074 119 T CB -0.189 68.630 68.868 -0.082 0.000 0.944 119 T HN 0.720 nan 8.240 nan 0.000 0.516 120 D N 0.653 121.020 120.400 -0.055 0.000 2.650 120 D HA 0.195 4.835 4.640 -0.000 0.000 0.265 120 D C 0.236 176.523 176.300 -0.022 0.000 1.339 120 D CA -0.813 53.166 54.000 -0.036 0.000 0.816 120 D CB -0.936 39.850 40.800 -0.023 0.000 1.091 120 D HN 0.425 nan 8.370 nan 0.000 0.483 121 I N 1.658 122.208 120.570 -0.033 0.000 3.017 121 I HA -0.076 4.094 4.170 -0.000 0.000 0.310 121 I C 1.247 177.369 176.117 0.009 0.000 1.220 121 I CA 0.631 61.919 61.300 -0.021 0.000 1.450 121 I CB 0.179 38.155 38.000 -0.039 0.000 1.317 121 I HN 0.120 nan 8.210 nan 0.000 0.570 122 T N 1.995 116.564 114.554 0.026 0.000 2.923 122 T HA 0.275 4.625 4.350 -0.000 0.000 0.281 122 T C 0.666 175.428 174.700 0.104 0.000 0.995 122 T CA -0.579 61.565 62.100 0.073 0.000 0.985 122 T CB 1.356 70.269 68.868 0.075 0.000 1.114 122 T HN 0.489 nan 8.240 nan 0.000 0.548 123 F N 1.701 121.650 119.950 -0.000 0.000 2.102 123 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 123 F C 2.356 178.189 175.800 0.055 0.000 1.105 123 F CA 2.423 60.419 58.000 -0.006 0.000 1.239 123 F CB -0.263 38.721 39.000 -0.025 0.000 0.991 123 F HN 0.818 nan 8.300 nan 0.000 0.474 124 D N -0.318 120.229 120.400 0.246 0.000 2.097 124 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 124 D C 1.730 178.074 176.300 0.072 0.000 0.984 124 D CA 1.604 55.705 54.000 0.169 0.000 0.826 124 D CB -0.944 39.936 40.800 0.134 0.000 0.973 124 D HN 0.456 nan 8.370 nan 0.000 0.460 125 E N 0.492 120.716 120.200 0.041 0.000 2.085 125 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 125 E C 2.374 178.965 176.600 -0.015 0.000 0.994 125 E CA 0.596 57.002 56.400 0.009 0.000 0.801 125 E CB -0.166 29.536 29.700 0.002 0.000 0.743 125 E HN 0.231 nan 8.360 nan 0.000 0.453 126 L N -0.086 121.105 121.223 -0.054 0.000 2.141 126 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 126 L C 2.233 179.046 176.870 -0.095 0.000 1.094 126 L CA 1.043 55.824 54.840 -0.098 0.000 0.763 126 L CB -0.134 41.831 42.059 -0.157 0.000 0.908 126 L HN 0.106 nan 8.230 nan 0.000 0.437 127 Y N 0.463 120.619 120.300 -0.241 0.000 2.224 127 Y HA -0.274 4.276 4.550 -0.000 0.000 0.289 127 Y C 2.370 178.192 175.900 -0.129 0.000 1.146 127 Y CA 1.818 59.782 58.100 -0.225 0.000 1.182 127 Y CB -0.537 37.778 38.460 -0.242 0.000 0.983 127 Y HN 0.390 nan 8.280 nan 0.000 0.524 128 N N -0.667 118.088 118.700 0.090 0.000 2.521 128 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 128 N C 1.095 176.602 175.510 -0.005 0.000 1.146 128 N CA 0.464 53.525 53.050 0.018 0.000 0.893 128 N CB -0.028 38.454 38.487 -0.007 0.000 0.975 128 N HN 0.277 nan 8.380 nan 0.000 0.451 129 A N 0.168 122.983 122.820 -0.008 0.000 2.430 129 A HA 0.286 4.606 4.320 -0.000 0.000 0.243 129 A C 0.393 177.958 177.584 -0.031 0.000 1.254 129 A CA -0.387 51.633 52.037 -0.028 0.000 0.914 129 A CB 0.196 19.174 19.000 -0.036 0.000 0.998 129 A HN 0.160 nan 8.150 nan 0.000 0.515 130 I N 0.573 121.132 120.570 -0.018 0.000 2.337 130 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 130 I C 1.301 177.378 176.117 -0.066 0.000 1.046 130 I CA -0.138 61.150 61.300 -0.021 0.000 1.324 130 I CB 1.543 39.548 38.000 0.008 0.000 1.409 130 I HN 0.333 nan 8.210 nan 0.000 0.494 131 E N 6.001 126.149 120.200 -0.086 0.000 2.075 131 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 131 E C -0.734 175.604 176.600 -0.436 0.000 0.969 131 E CA 1.146 57.393 56.400 -0.254 0.000 0.815 131 E CB 0.323 29.926 29.700 -0.160 0.000 0.776 131 E HN 0.511 nan 8.360 nan 0.000 0.457 132 W N -1.013 120.297 121.300 0.017 0.000 3.031 132 W HA 0.547 5.207 4.660 -0.000 0.000 0.337 132 W C -1.420 175.109 176.519 0.017 0.000 1.187 132 W CA -1.196 56.162 57.345 0.021 0.000 1.166 132 W CB 1.860 31.332 29.460 0.019 0.000 1.437 132 W HN -0.199 nan 8.180 nan 0.000 0.551 133 V N 5.368 125.487 119.914 0.341 0.000 2.577 133 V HA 0.816 4.936 4.120 -0.000 0.000 0.303 133 V C -1.206 174.986 176.094 0.163 0.000 1.042 133 V CA -0.733 61.679 62.300 0.186 0.000 0.872 133 V CB 1.052 32.955 31.823 0.134 0.000 0.998 133 V HN 0.555 nan 8.190 nan 0.000 0.423 134 L N 4.053 125.337 121.223 0.102 0.000 2.479 134 L HA 0.838 5.178 4.340 -0.000 0.000 0.255 134 L C -2.922 173.976 176.870 0.046 0.000 1.026 134 L CA -2.063 52.814 54.840 0.062 0.000 0.842 134 L CB 2.336 44.410 42.059 0.025 0.000 1.444 134 L HN 0.388 nan 8.230 nan 0.000 0.409 135 P HA 0.460 nan 4.420 nan 0.000 0.278 135 P C -1.116 176.206 177.300 0.036 0.000 1.238 135 P CA -0.012 63.105 63.100 0.028 0.000 0.794 135 P CB 1.927 33.634 31.700 0.012 0.000 0.955 136 A N 2.988 125.835 122.820 0.044 0.000 2.594 136 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 136 A C -1.535 176.090 177.584 0.070 0.000 1.105 136 A CA -0.743 51.337 52.037 0.071 0.000 0.694 136 A CB 1.169 20.221 19.000 0.086 0.000 1.291 136 A HN 0.449 nan 8.150 nan 0.000 0.410 137 L N 1.015 122.295 121.223 0.095 0.000 2.349 137 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 137 L C -0.091 176.852 176.870 0.122 0.000 0.996 137 L CA -0.217 54.671 54.840 0.080 0.000 0.825 137 L CB 1.968 44.064 42.059 0.062 0.000 1.243 137 L HN 0.836 nan 8.230 nan 0.000 0.412 138 E N 2.672 122.931 120.200 0.099 0.000 2.134 138 E HA 0.352 4.702 4.350 -0.000 0.000 0.278 138 E C -1.206 175.459 176.600 0.108 0.000 0.959 138 E CA -0.632 55.850 56.400 0.138 0.000 0.783 138 E CB 1.834 31.597 29.700 0.104 0.000 1.095 138 E HN 0.309 nan 8.360 nan 0.000 0.399 139 V N 6.381 126.384 119.914 0.149 0.000 2.247 139 V HA 0.093 4.213 4.120 -0.000 0.000 0.262 139 V C 0.401 176.583 176.094 0.145 0.000 1.096 139 V CA -0.630 61.751 62.300 0.134 0.000 0.895 139 V CB 0.170 32.117 31.823 0.207 0.000 1.141 139 V HN 0.482 nan 8.190 nan 0.000 0.478 140 V N 2.351 122.354 119.914 0.148 0.000 2.881 140 V HA 0.966 5.086 4.120 -0.000 0.000 0.303 140 V C 0.640 176.900 176.094 0.276 0.000 1.070 140 V CA 0.296 62.725 62.300 0.214 0.000 1.074 140 V CB 1.135 33.135 31.823 0.296 0.000 1.012 140 V HN 0.699 nan 8.190 nan 0.000 0.482 141 G N 1.410 110.312 108.800 0.170 0.000 2.798 141 G HA2 0.653 4.613 3.960 -0.000 0.000 0.286 141 G HA3 0.653 4.613 3.960 -0.000 0.000 0.286 141 G C -1.073 173.606 174.900 -0.369 0.000 1.389 141 G CA -0.315 44.820 45.100 0.059 0.000 0.894 141 G HN 1.258 nan 8.290 nan 0.000 0.488 142 S N -1.403 113.967 115.700 -0.551 0.000 2.668 142 S HA 0.455 4.925 4.470 -0.000 0.000 0.277 142 S C 0.299 174.617 174.600 -0.469 0.000 1.170 142 S CA -0.622 57.073 58.200 -0.842 0.000 0.994 142 S CB 1.549 63.628 63.200 -1.867 0.000 1.051 142 S HN 0.428 nan 8.310 nan 0.000 0.484 143 R N 2.345 122.643 120.500 -0.338 0.000 2.313 143 R HA 0.325 4.665 4.340 -0.000 0.000 0.199 143 R C 0.631 176.808 176.300 -0.204 0.000 0.958 143 R CA 0.269 56.237 56.100 -0.219 0.000 1.047 143 R CB -0.459 29.742 30.300 -0.165 0.000 0.955 143 R HN 0.757 nan 8.270 nan 0.000 0.481 144 I N -2.342 118.069 120.570 -0.265 0.000 2.359 144 I HA 0.321 4.491 4.170 -0.000 0.000 0.294 144 I C 0.673 176.689 176.117 -0.167 0.000 0.987 144 I CA -0.981 60.205 61.300 -0.190 0.000 1.225 144 I CB 1.742 39.635 38.000 -0.179 0.000 1.366 144 I HN -0.068 nan 8.210 nan 0.000 0.466 145 R N 3.311 123.758 120.500 -0.089 0.000 2.467 145 R HA -0.253 4.087 4.340 -0.000 0.000 0.188 145 R C 0.049 176.350 176.300 0.002 0.000 0.993 145 R CA 2.623 58.700 56.100 -0.038 0.000 0.511 145 R CB -0.710 29.581 30.300 -0.015 0.000 0.776 145 R HN 0.781 nan 8.270 nan 0.000 0.297 146 D N -1.803 118.628 120.400 0.051 0.000 2.892 146 D HA 0.090 4.730 4.640 -0.000 0.000 0.291 146 D C -0.821 175.652 176.300 0.289 0.000 1.341 146 D CA -0.160 53.932 54.000 0.153 0.000 0.844 146 D CB 0.038 40.904 40.800 0.110 0.000 1.093 146 D HN 0.374 nan 8.370 nan 0.000 0.480 147 W N 1.964 123.250 121.300 -0.023 0.000 5.432 147 W HA -0.230 4.430 4.660 -0.000 0.000 0.413 147 W C 0.553 177.059 176.519 -0.021 0.000 1.618 147 W CA -0.007 57.322 57.345 -0.026 0.000 0.942 147 W CB -2.590 26.855 29.460 -0.025 0.000 2.830 147 W HN 0.068 nan 8.180 nan 0.000 1.362 148 S N 0.900 116.654 115.700 0.089 0.000 2.671 148 S HA 0.233 4.703 4.470 -0.000 0.000 0.331 148 S C 0.736 175.379 174.600 0.072 0.000 1.182 148 S CA -0.710 57.529 58.200 0.064 0.000 1.276 148 S CB 0.053 63.262 63.200 0.015 0.000 1.360 148 S HN 0.234 nan 8.310 nan 0.000 0.563 149 I N 3.339 123.975 120.570 0.110 0.000 3.460 149 I HA 0.004 4.174 4.170 -0.000 0.000 0.321 149 I C 0.377 176.543 176.117 0.081 0.000 1.148 149 I CA 1.177 62.544 61.300 0.112 0.000 2.244 149 I CB -1.968 36.088 38.000 0.093 0.000 1.711 149 I HN 0.671 nan 8.210 nan 0.000 1.079 150 Q N 2.956 122.797 119.800 0.068 0.000 2.281 150 Q HA 0.201 4.541 4.340 -0.000 0.000 0.263 150 Q C 0.294 176.339 176.000 0.076 0.000 0.989 150 Q CA -0.698 55.151 55.803 0.077 0.000 0.852 150 Q CB 1.735 30.505 28.738 0.053 0.000 1.337 150 Q HN 0.382 nan 8.270 nan 0.000 0.418 151 F N 2.933 122.874 119.950 -0.016 0.000 2.039 151 F HA -0.371 4.156 4.527 -0.000 0.000 0.296 151 F C 1.743 177.497 175.800 -0.076 0.000 1.119 151 F CA 2.654 60.633 58.000 -0.035 0.000 1.211 151 F CB -0.295 38.697 39.000 -0.013 0.000 0.956 151 F HN 0.460 nan 8.300 nan 0.000 0.496 152 V N 0.881 120.808 119.914 0.023 0.000 2.278 152 V HA -0.402 3.718 4.120 -0.000 0.000 0.251 152 V C 2.212 178.173 176.094 -0.220 0.000 1.062 152 V CA 2.331 64.562 62.300 -0.114 0.000 1.038 152 V CB -0.819 31.014 31.823 0.016 0.000 0.646 152 V HN 0.441 nan 8.190 nan 0.000 0.447 153 D N -0.119 120.192 120.400 -0.149 0.000 2.087 153 D HA -0.157 4.483 4.640 -0.000 0.000 0.192 153 D C 2.192 178.351 176.300 -0.235 0.000 0.993 153 D CA 2.186 56.089 54.000 -0.161 0.000 0.828 153 D CB -0.654 40.081 40.800 -0.110 0.000 0.968 153 D HN 0.491 nan 8.370 nan 0.000 0.448 154 T N 1.639 116.040 114.554 -0.255 0.000 2.622 154 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 154 T C 2.403 176.872 174.700 -0.385 0.000 1.047 154 T CA 1.273 63.204 62.100 -0.282 0.000 1.159 154 T CB -0.762 67.969 68.868 -0.227 0.000 0.863 154 T HN -0.038 nan 8.240 nan 0.000 0.422 155 V N 2.188 121.742 119.914 -0.600 0.000 2.250 155 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 155 V C 3.016 178.789 176.094 -0.535 0.000 1.060 155 V CA 1.958 63.794 62.300 -0.773 0.000 1.030 155 V CB -1.466 29.614 31.823 -1.240 0.000 0.643 155 V HN 0.616 nan 8.190 nan 0.000 0.445 156 A N -0.299 122.276 122.820 -0.408 0.000 1.917 156 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 156 A C 1.855 179.315 177.584 -0.208 0.000 1.182 156 A CA 2.179 54.062 52.037 -0.257 0.000 0.633 156 A CB -0.672 18.214 19.000 -0.189 0.000 0.819 156 A HN 0.558 nan 8.150 nan 0.000 0.448 157 D N -0.566 119.701 120.400 -0.223 0.000 2.504 157 D HA 0.028 4.668 4.640 -0.000 0.000 0.243 157 D C 0.269 176.472 176.300 -0.163 0.000 1.203 157 D CA 0.078 53.967 54.000 -0.185 0.000 0.847 157 D CB -1.155 39.515 40.800 -0.217 0.000 0.973 157 D HN 0.348 nan 8.370 nan 0.000 0.490 158 N N 0.655 119.254 118.700 -0.168 0.000 2.714 158 N HA -0.313 4.427 4.740 -0.000 0.000 0.253 158 N C 0.305 175.741 175.510 -0.123 0.000 1.024 158 N CA 0.990 53.965 53.050 -0.124 0.000 0.726 158 N CB -1.413 37.062 38.487 -0.020 0.000 0.908 158 N HN 0.279 nan 8.380 nan 0.000 0.542 159 A N 0.088 122.788 122.820 -0.200 0.000 2.790 159 A HA -0.206 4.114 4.320 -0.000 0.000 0.277 159 A C 1.268 178.806 177.584 -0.077 0.000 1.435 159 A CA 2.184 54.136 52.037 -0.140 0.000 0.877 159 A CB -2.459 16.507 19.000 -0.056 0.000 1.007 159 A HN 2.389 nan 8.150 nan 0.000 0.613 160 S N -4.010 111.615 115.700 -0.125 0.000 3.477 160 S HA -0.129 4.341 4.470 -0.000 0.000 0.371 160 S C 0.794 175.375 174.600 -0.031 0.000 0.965 160 S CA 1.328 59.442 58.200 -0.144 0.000 1.239 160 S CB -3.100 59.937 63.200 -0.272 0.000 0.918 160 S HN 2.271 nan 8.310 nan 0.000 0.498 161 C N -0.781 118.528 119.300 0.014 0.000 2.349 161 C HA 1.015 5.475 4.460 -0.000 0.000 0.361 161 C C 1.740 176.783 174.990 0.090 0.000 1.189 161 C CA -0.136 58.932 59.018 0.083 0.000 2.155 161 C CB 1.181 28.985 27.740 0.107 0.000 2.336 161 C HN 0.797 nan 8.230 nan 0.000 0.540 162 G N 0.136 109.016 108.800 0.132 0.000 2.535 162 G HA2 0.557 4.517 3.960 -0.000 0.000 0.200 162 G HA3 0.557 4.517 3.960 -0.000 0.000 0.200 162 G C 0.141 175.151 174.900 0.183 0.000 1.388 162 G CA 0.756 45.932 45.100 0.127 0.000 0.720 162 G HN 1.674 nan 8.290 nan 0.000 0.598 163 V N -2.332 117.708 119.914 0.210 0.000 3.182 163 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 163 V C -1.190 175.083 176.094 0.299 0.000 1.240 163 V CA -1.395 61.049 62.300 0.240 0.000 1.063 163 V CB 1.317 33.298 31.823 0.263 0.000 1.076 163 V HN 1.056 nan 8.190 nan 0.000 0.446 164 Y N -0.365 120.047 120.300 0.186 0.000 2.597 164 Y HA 0.900 5.450 4.550 -0.000 0.000 0.340 164 Y C -1.160 174.829 175.900 0.149 0.000 1.097 164 Y CA -1.239 56.938 58.100 0.128 0.000 1.037 164 Y CB 1.693 40.209 38.460 0.093 0.000 1.305 164 Y HN 0.924 nan 8.280 nan 0.000 0.463 165 V N 3.992 124.048 119.914 0.238 0.000 2.656 165 V HA 0.686 4.806 4.120 -0.000 0.000 0.307 165 V C -1.391 174.806 176.094 0.172 0.000 1.051 165 V CA -0.996 61.388 62.300 0.140 0.000 0.893 165 V CB 1.605 33.459 31.823 0.051 0.000 0.999 165 V HN 0.831 nan 8.190 nan 0.000 0.426 166 I N 6.510 127.160 120.570 0.134 0.000 2.378 166 I HA 0.769 4.939 4.170 -0.000 0.000 0.291 166 I C 0.716 176.856 176.117 0.039 0.000 0.992 166 I CA 0.123 61.486 61.300 0.104 0.000 1.154 166 I CB 1.675 39.747 38.000 0.120 0.000 1.315 166 I HN 0.859 nan 8.210 nan 0.000 0.448 167 G N 3.154 111.965 108.800 0.018 0.000 3.310 167 G HA2 0.633 4.593 3.960 -0.000 0.000 0.174 167 G HA3 0.633 4.593 3.960 -0.000 0.000 0.174 167 G C 0.148 175.034 174.900 -0.024 0.000 1.097 167 G CA -0.192 44.902 45.100 -0.010 0.000 0.795 167 G HN 0.898 nan 8.290 nan 0.000 0.670 168 G N 0.029 108.811 108.800 -0.030 0.000 2.894 168 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.562 168 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.562 168 G C -2.603 172.279 174.900 -0.030 0.000 1.424 168 G CA 0.146 45.230 45.100 -0.025 0.000 0.958 168 G HN 0.594 nan 8.290 nan 0.000 0.555 169 P HA 0.505 nan 4.420 nan 0.000 0.279 169 P C 0.013 177.289 177.300 -0.039 0.000 1.239 169 P CA 0.453 63.535 63.100 -0.031 0.000 0.789 169 P CB 1.184 32.886 31.700 0.003 0.000 0.933 170 A N 3.502 126.240 122.820 -0.137 0.000 2.492 170 A HA 0.192 4.512 4.320 -0.000 0.000 0.254 170 A C 0.128 177.771 177.584 0.100 0.000 1.091 170 A CA 0.170 52.093 52.037 -0.191 0.000 0.768 170 A CB -0.369 18.152 19.000 -0.797 0.000 1.028 170 A HN 0.397 nan 8.150 nan 0.000 0.498 171 Q N 1.522 121.490 119.800 0.281 0.000 2.301 171 Q HA 0.433 4.773 4.340 -0.000 0.000 0.267 171 Q C -0.381 175.881 176.000 0.436 0.000 1.035 171 Q CA -0.717 55.282 55.803 0.327 0.000 0.856 171 Q CB 1.465 30.315 28.738 0.187 0.000 1.337 171 Q HN 0.694 nan 8.270 nan 0.000 0.450 172 R N 1.889 122.544 120.500 0.258 0.000 2.457 172 R HA 0.264 4.604 4.340 -0.000 0.000 0.284 172 R C -1.461 174.886 176.300 0.078 0.000 1.024 172 R CA -1.849 54.285 56.100 0.058 0.000 1.025 172 R CB 0.281 30.556 30.300 -0.041 0.000 1.063 172 R HN 0.401 nan 8.270 nan 0.000 0.493 173 P HA -0.114 nan 4.420 nan 0.000 0.218 173 P C 0.071 177.447 177.300 0.126 0.000 1.148 173 P CA 0.814 63.995 63.100 0.135 0.000 0.822 173 P CB 0.118 31.920 31.700 0.169 0.000 0.784 174 A N 0.442 123.288 122.820 0.043 0.000 2.550 174 A HA 0.330 4.650 4.320 -0.000 0.000 0.263 174 A C 1.611 179.216 177.584 0.035 0.000 1.065 174 A CA 0.774 52.816 52.037 0.009 0.000 0.786 174 A CB -1.584 17.403 19.000 -0.022 0.000 0.985 174 A HN 0.435 nan 8.150 nan 0.000 0.518 175 G N 1.532 110.353 108.800 0.035 0.000 2.184 175 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 175 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 175 G C 0.283 175.233 174.900 0.082 0.000 0.975 175 G CA 0.425 45.556 45.100 0.051 0.000 0.642 175 G HN 0.939 nan 8.290 nan 0.000 0.536 176 L N 1.365 122.655 121.223 0.111 0.000 2.319 176 L HA 0.397 4.737 4.340 -0.000 0.000 0.280 176 L C -0.073 176.881 176.870 0.141 0.000 1.099 176 L CA -0.567 54.343 54.840 0.118 0.000 0.828 176 L CB 0.850 42.983 42.059 0.124 0.000 1.150 176 L HN 0.183 nan 8.230 nan 0.000 0.442 177 D N 4.382 124.847 120.400 0.107 0.000 2.316 177 D HA 0.180 4.820 4.640 -0.000 0.000 0.245 177 D C 0.547 176.883 176.300 0.061 0.000 1.171 177 D CA 0.008 54.070 54.000 0.103 0.000 0.856 177 D CB 1.068 41.913 40.800 0.074 0.000 1.090 177 D HN 0.417 nan 8.370 nan 0.000 0.476 178 L N 3.441 124.686 121.223 0.035 0.000 2.693 178 L HA 0.220 4.560 4.340 -0.000 0.000 0.235 178 L C 2.034 178.739 176.870 -0.275 0.000 1.127 178 L CA -0.092 54.691 54.840 -0.095 0.000 0.914 178 L CB 0.178 42.185 42.059 -0.087 0.000 1.193 178 L HN 0.364 nan 8.230 nan 0.000 0.502 179 K N 0.824 121.090 120.400 -0.222 0.000 2.121 179 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 179 K C 1.167 177.723 176.600 -0.074 0.000 1.041 179 K CA 0.838 56.998 56.287 -0.212 0.000 0.969 179 K CB 0.312 32.765 32.500 -0.078 0.000 0.799 179 K HN 0.158 nan 8.250 nan 0.000 0.456 180 N N 0.522 119.209 118.700 -0.021 0.000 2.336 180 N HA 0.055 4.795 4.740 -0.000 0.000 0.189 180 N C -0.373 175.141 175.510 0.007 0.000 1.113 180 N CA -0.056 52.995 53.050 0.001 0.000 0.858 180 N CB 0.081 38.578 38.487 0.017 0.000 0.970 180 N HN 0.298 nan 8.380 nan 0.000 0.471 181 C N 0.599 119.900 119.300 0.002 0.000 2.634 181 C HA 0.627 5.087 4.460 -0.000 0.000 0.418 181 C C 1.126 176.128 174.990 0.020 0.000 1.373 181 C CA -2.007 57.021 59.018 0.017 0.000 1.756 181 C CB -0.986 26.765 27.740 0.019 0.000 2.589 181 C HN 0.313 nan 8.230 nan 0.000 0.602 182 A N 6.141 128.979 122.820 0.030 0.000 2.327 182 A HA 0.680 5.000 4.320 -0.000 0.000 0.283 182 A C -0.021 177.592 177.584 0.049 0.000 1.127 182 A CA -0.370 51.687 52.037 0.033 0.000 0.810 182 A CB 0.545 19.563 19.000 0.030 0.000 1.066 182 A HN 1.051 nan 8.150 nan 0.000 0.492 183 M N 2.437 122.067 119.600 0.050 0.000 2.311 183 M HA 0.448 4.928 4.480 -0.000 0.000 0.325 183 M C -1.562 174.783 176.300 0.074 0.000 1.061 183 M CA -0.389 54.951 55.300 0.068 0.000 0.957 183 M CB 1.437 34.070 32.600 0.056 0.000 1.646 183 M HN 0.550 nan 8.290 nan 0.000 0.434 184 K N 6.094 126.559 120.400 0.108 0.000 2.578 184 K HA 0.469 4.789 4.320 -0.000 0.000 0.250 184 K C -1.306 175.388 176.600 0.157 0.000 0.955 184 K CA -0.335 56.015 56.287 0.106 0.000 0.825 184 K CB 2.580 35.125 32.500 0.075 0.000 1.151 184 K HN 0.923 nan 8.250 nan 0.000 0.432 185 M N 2.039 121.720 119.600 0.135 0.000 2.383 185 M HA 0.363 4.843 4.480 -0.000 0.000 0.325 185 M C -0.588 175.811 176.300 0.164 0.000 1.092 185 M CA -0.239 55.163 55.300 0.172 0.000 0.961 185 M CB 1.822 34.523 32.600 0.168 0.000 1.672 185 M HN 0.705 nan 8.290 nan 0.000 0.438 186 T N 1.376 116.033 114.554 0.173 0.000 2.924 186 T HA 0.617 4.967 4.350 -0.000 0.000 0.291 186 T C -0.968 173.731 174.700 -0.002 0.000 1.045 186 T CA -1.016 61.137 62.100 0.088 0.000 1.015 186 T CB 1.830 70.735 68.868 0.061 0.000 1.103 186 T HN 0.853 nan 8.240 nan 0.000 0.496 187 R N 1.642 122.044 120.500 -0.164 0.000 2.435 187 R HA 0.352 4.692 4.340 -0.000 0.000 0.308 187 R C -0.530 175.593 176.300 -0.295 0.000 0.975 187 R CA -0.417 55.377 56.100 -0.508 0.000 0.867 187 R CB 0.193 30.081 30.300 -0.687 0.000 1.171 187 R HN 0.840 nan 8.270 nan 0.000 0.470 188 N N 4.371 122.922 118.700 -0.249 0.000 2.740 188 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 188 N C -0.804 174.655 175.510 -0.086 0.000 1.062 188 N CA 1.265 54.231 53.050 -0.140 0.000 0.704 188 N CB -0.966 37.436 38.487 -0.142 0.000 0.968 188 N HN 0.957 nan 8.380 nan 0.000 0.547 189 N N -2.235 116.429 118.700 -0.060 0.000 2.863 189 N HA -0.231 4.509 4.740 -0.000 0.000 0.245 189 N C -0.195 175.299 175.510 -0.027 0.000 1.001 189 N CA 1.852 54.886 53.050 -0.026 0.000 0.901 189 N CB -1.016 37.459 38.487 -0.020 0.000 1.124 189 N HN 0.910 nan 8.380 nan 0.000 0.582 190 E N 0.780 120.954 120.200 -0.044 0.000 2.151 190 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 190 E C -0.161 176.429 176.600 -0.017 0.000 0.936 190 E CA -0.861 55.519 56.400 -0.032 0.000 0.777 190 E CB 1.564 31.238 29.700 -0.042 0.000 1.108 190 E HN 0.207 nan 8.360 nan 0.000 0.401 191 E N 2.700 122.900 120.200 0.000 0.000 2.502 191 E HA -0.037 4.313 4.350 -0.000 0.000 0.261 191 E C 0.315 176.929 176.600 0.024 0.000 0.974 191 E CA 0.189 56.601 56.400 0.021 0.000 0.936 191 E CB 0.784 30.495 29.700 0.018 0.000 0.926 191 E HN 0.610 nan 8.360 nan 0.000 0.459 192 V N 0.413 120.358 119.914 0.052 0.000 3.382 192 V HA 0.370 4.490 4.120 -0.000 0.000 0.296 192 V C 0.090 176.223 176.094 0.063 0.000 1.529 192 V CA 0.111 62.445 62.300 0.058 0.000 1.048 192 V CB 0.439 32.317 31.823 0.092 0.000 0.878 192 V HN 0.440 nan 8.190 nan 0.000 0.442 193 S N -0.024 115.715 115.700 0.065 0.000 2.597 193 S HA 0.750 5.220 4.470 -0.000 0.000 0.274 193 S C -0.839 173.792 174.600 0.052 0.000 1.132 193 S CA 0.458 58.689 58.200 0.051 0.000 0.835 193 S CB 1.772 65.006 63.200 0.057 0.000 1.092 193 S HN 1.855 nan 8.310 nan 0.000 0.457 194 S N 1.134 116.857 115.700 0.038 0.000 2.655 194 S HA 0.985 5.455 4.470 -0.000 0.000 0.266 194 S C 0.016 174.636 174.600 0.033 0.000 1.149 194 S CA 0.082 58.306 58.200 0.040 0.000 0.818 194 S CB 0.578 63.798 63.200 0.034 0.000 1.130 194 S HN 2.369 nan 8.310 nan 0.000 0.476 195 G N 0.275 109.096 108.800 0.035 0.000 2.350 195 G HA2 0.517 4.477 3.960 -0.000 0.000 0.276 195 G HA3 0.517 4.477 3.960 -0.000 0.000 0.276 195 G C -1.655 173.265 174.900 0.033 0.000 1.313 195 G CA -0.153 44.968 45.100 0.035 0.000 0.903 195 G HN 1.427 nan 8.290 nan 0.000 0.490 196 R N -1.934 118.584 120.500 0.030 0.000 2.781 196 R HA 0.709 5.049 4.340 -0.000 0.000 0.268 196 R C 1.283 177.585 176.300 0.004 0.000 1.047 196 R CA -0.095 56.015 56.100 0.018 0.000 0.925 196 R CB 0.813 31.121 30.300 0.013 0.000 1.246 196 R HN 1.431 nan 8.270 nan 0.000 0.456 197 G N 0.262 109.049 108.800 -0.021 0.000 2.469 197 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 197 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 197 G C 1.288 176.151 174.900 -0.062 0.000 1.136 197 G CA 1.239 46.302 45.100 -0.060 0.000 0.759 197 G HN 0.719 nan 8.290 nan 0.000 0.562 198 S N 0.462 116.134 115.700 -0.046 0.000 2.442 198 S HA -0.056 4.414 4.470 -0.000 0.000 0.236 198 S C 1.847 176.440 174.600 -0.013 0.000 1.007 198 S CA 1.404 59.589 58.200 -0.026 0.000 0.965 198 S CB -0.132 63.061 63.200 -0.012 0.000 0.773 198 S HN 0.346 nan 8.310 nan 0.000 0.504 199 E N 0.386 120.593 120.200 0.012 0.000 2.338 199 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 199 E C 0.423 177.049 176.600 0.043 0.000 1.007 199 E CA 0.214 56.648 56.400 0.056 0.000 0.849 199 E CB -0.435 29.326 29.700 0.101 0.000 0.774 199 E HN 0.573 nan 8.360 nan 0.000 0.506 200 C N 1.648 120.959 119.300 0.019 0.000 2.168 200 C HA 0.242 4.702 4.460 -0.000 0.000 0.333 200 C C 1.355 176.352 174.990 0.012 0.000 1.106 200 C CA -0.454 58.577 59.018 0.022 0.000 1.574 200 C CB -2.097 25.660 27.740 0.028 0.000 2.055 200 C HN 0.474 nan 8.230 nan 0.000 0.473 201 L N 5.227 126.432 121.223 -0.030 0.000 3.905 201 L HA -0.320 4.020 4.340 -0.000 0.000 0.437 201 L C 1.578 178.447 176.870 -0.002 0.000 1.152 201 L CA 1.004 55.822 54.840 -0.038 0.000 0.935 201 L CB -1.847 40.208 42.059 -0.007 0.000 1.841 201 L HN 1.173 nan 8.230 nan 0.000 0.998 202 G N -1.168 107.623 108.800 -0.016 0.000 2.336 202 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.233 202 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.233 202 G C 0.060 175.021 174.900 0.102 0.000 1.053 202 G CA 0.610 45.720 45.100 0.017 0.000 0.625 202 G HN 0.791 nan 8.290 nan 0.000 0.511 203 H N -0.462 118.630 119.070 0.036 0.000 3.129 203 H HA 0.451 5.007 4.556 -0.000 0.000 0.342 203 H C -2.249 173.129 175.328 0.084 0.000 1.092 203 H CA -0.734 55.364 56.048 0.083 0.000 1.310 203 H CB 1.890 31.747 29.762 0.158 0.000 1.932 203 H HN -0.051 nan 8.280 nan 0.000 0.507 204 P HA -0.210 nan 4.420 nan 0.000 0.216 204 P C 1.443 178.864 177.300 0.201 0.000 1.154 204 P CA 1.412 64.591 63.100 0.132 0.000 0.865 204 P CB 0.240 31.952 31.700 0.020 0.000 0.789 205 L N -1.299 120.131 121.223 0.346 0.000 2.261 205 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 205 L C 1.988 178.904 176.870 0.076 0.000 1.114 205 L CA 1.179 56.010 54.840 -0.016 0.000 0.777 205 L CB -0.899 40.806 42.059 -0.589 0.000 0.910 205 L HN 0.092 nan 8.230 nan 0.000 0.440 206 N N 0.563 119.412 118.700 0.248 0.000 2.188 206 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 206 N C 1.950 177.579 175.510 0.199 0.000 1.018 206 N CA 1.474 54.665 53.050 0.234 0.000 0.858 206 N CB -0.088 38.522 38.487 0.204 0.000 0.989 206 N HN 0.315 nan 8.380 nan 0.000 0.426 207 A N 1.122 124.039 122.820 0.161 0.000 1.902 207 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 207 A C 2.398 180.115 177.584 0.221 0.000 1.181 207 A CA 1.816 53.954 52.037 0.169 0.000 0.623 207 A CB -0.735 18.327 19.000 0.104 0.000 0.818 207 A HN 0.310 nan 8.150 nan 0.000 0.443 208 A N -0.455 122.439 122.820 0.123 0.000 1.858 208 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 208 A C 2.228 179.850 177.584 0.063 0.000 1.190 208 A CA 1.848 53.923 52.037 0.063 0.000 0.617 208 A CB -1.105 17.881 19.000 -0.025 0.000 0.827 208 A HN 0.417 nan 8.150 nan 0.000 0.443 209 V N -1.974 117.980 119.914 0.068 0.000 2.324 209 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 209 V C 2.194 178.343 176.094 0.092 0.000 1.060 209 V CA 2.136 64.474 62.300 0.062 0.000 1.042 209 V CB -1.018 30.871 31.823 0.109 0.000 0.650 209 V HN 0.847 nan 8.190 nan 0.000 0.450 210 W N 0.304 121.609 121.300 0.008 0.000 2.354 210 W HA -0.227 4.433 4.660 -0.000 0.000 0.315 210 W C 2.241 178.749 176.519 -0.018 0.000 1.206 210 W CA 1.987 59.339 57.345 0.011 0.000 1.290 210 W CB -0.419 29.066 29.460 0.041 0.000 1.152 210 W HN 0.214 nan 8.180 nan 0.000 0.489 211 L N 1.664 123.006 121.223 0.199 0.000 2.012 211 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 211 L C 2.505 179.216 176.870 -0.264 0.000 1.073 211 L CA 2.932 57.740 54.840 -0.053 0.000 0.748 211 L CB -1.558 40.567 42.059 0.110 0.000 0.891 211 L HN 0.087 nan 8.230 nan 0.000 0.431 212 A N -0.409 122.320 122.820 -0.152 0.000 1.917 212 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 212 A C 2.425 179.877 177.584 -0.220 0.000 1.182 212 A CA 2.110 54.048 52.037 -0.164 0.000 0.633 212 A CB -0.586 18.353 19.000 -0.101 0.000 0.819 212 A HN 0.549 nan 8.150 nan 0.000 0.448 213 R N -0.946 119.402 120.500 -0.254 0.000 2.073 213 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 213 R C 2.240 178.319 176.300 -0.369 0.000 1.120 213 R CA 1.125 57.064 56.100 -0.268 0.000 0.967 213 R CB -0.254 29.899 30.300 -0.245 0.000 0.862 213 R HN 0.278 nan 8.270 nan 0.000 0.436 214 K N 0.592 120.641 120.400 -0.585 0.000 1.991 214 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 214 K C 2.026 178.333 176.600 -0.489 0.000 1.049 214 K CA 1.475 57.374 56.287 -0.647 0.000 0.932 214 K CB -0.155 31.726 32.500 -1.033 0.000 0.717 214 K HN 0.110 nan 8.250 nan 0.000 0.441 215 M N 0.170 119.467 119.600 -0.504 0.000 2.202 215 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 215 M C 2.266 178.412 176.300 -0.257 0.000 1.063 215 M CA 1.355 56.412 55.300 -0.405 0.000 1.097 215 M CB -1.287 31.092 32.600 -0.369 0.000 1.382 215 M HN 0.094 nan 8.290 nan 0.000 0.413 216 A N 0.691 123.372 122.820 -0.231 0.000 1.855 216 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 216 A C 2.326 179.823 177.584 -0.145 0.000 1.191 216 A CA 2.306 54.246 52.037 -0.161 0.000 0.613 216 A CB -1.032 17.881 19.000 -0.144 0.000 0.829 216 A HN 0.602 nan 8.150 nan 0.000 0.442 217 S N -1.110 114.489 115.700 -0.167 0.000 2.595 217 S HA 0.052 4.522 4.470 -0.000 0.000 0.235 217 S C 0.984 175.507 174.600 -0.128 0.000 0.974 217 S CA 1.084 59.201 58.200 -0.137 0.000 0.942 217 S CB -0.218 62.893 63.200 -0.148 0.000 0.766 217 S HN 0.195 nan 8.310 nan 0.000 0.536 218 L N 0.918 122.053 121.223 -0.146 0.000 2.728 218 L HA 0.474 4.814 4.340 -0.000 0.000 0.238 218 L C 1.689 178.506 176.870 -0.088 0.000 1.143 218 L CA 0.629 55.396 54.840 -0.121 0.000 0.937 218 L CB -0.338 41.636 42.059 -0.142 0.000 1.225 218 L HN 0.474 nan 8.230 nan 0.000 0.507 219 G N 0.068 108.818 108.800 -0.084 0.000 2.153 219 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 219 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 219 G C 0.404 175.277 174.900 -0.046 0.000 0.994 219 G CA 0.299 45.364 45.100 -0.057 0.000 0.698 219 G HN 0.468 nan 8.290 nan 0.000 0.521 220 E N 0.315 120.474 120.200 -0.069 0.000 3.651 220 E HA 0.245 4.595 4.350 -0.000 0.000 0.220 220 E C -2.763 173.779 176.600 -0.098 0.000 1.222 220 E CA -1.805 54.561 56.400 -0.057 0.000 1.114 220 E CB 1.490 31.175 29.700 -0.026 0.000 1.278 220 E HN 0.285 nan 8.360 nan 0.000 0.412 221 P HA -0.012 nan 4.420 nan 0.000 0.269 221 P C -0.104 177.143 177.300 -0.087 0.000 1.209 221 P CA -0.060 62.981 63.100 -0.099 0.000 0.776 221 P CB 0.712 32.367 31.700 -0.076 0.000 0.876 222 L N 3.007 124.172 121.223 -0.098 0.000 2.453 222 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 222 L C 1.352 178.190 176.870 -0.054 0.000 1.182 222 L CA 0.061 54.854 54.840 -0.078 0.000 0.858 222 L CB 0.021 42.031 42.059 -0.081 0.000 1.120 222 L HN 0.307 nan 8.230 nan 0.000 0.474 223 R N 0.967 121.444 120.500 -0.038 0.000 2.596 223 R HA 0.296 4.636 4.340 -0.000 0.000 0.267 223 R C 0.021 176.311 176.300 -0.017 0.000 1.026 223 R CA -0.641 55.444 56.100 -0.024 0.000 1.087 223 R CB 1.226 31.517 30.300 -0.015 0.000 1.132 223 R HN 0.615 nan 8.270 nan 0.000 0.531 224 T N -1.290 113.257 114.554 -0.010 0.000 2.916 224 T HA 0.287 4.637 4.350 -0.000 0.000 0.303 224 T C 1.182 175.888 174.700 0.010 0.000 1.025 224 T CA 1.155 63.253 62.100 -0.003 0.000 1.142 224 T CB 0.366 69.232 68.868 -0.003 0.000 0.947 224 T HN 0.742 nan 8.240 nan 0.000 0.544 225 G N 3.660 112.473 108.800 0.023 0.000 2.234 225 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 225 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 225 G C -0.053 174.871 174.900 0.039 0.000 0.997 225 G CA 0.096 45.222 45.100 0.042 0.000 0.623 225 G HN 0.825 nan 8.290 nan 0.000 0.514 226 D N 0.748 121.158 120.400 0.018 0.000 2.378 226 D HA 0.461 5.101 4.640 -0.000 0.000 0.238 226 D C 1.190 177.496 176.300 0.010 0.000 1.180 226 D CA 0.326 54.331 54.000 0.007 0.000 0.895 226 D CB 0.561 41.351 40.800 -0.017 0.000 1.192 226 D HN 0.490 nan 8.370 nan 0.000 0.438 227 I N 0.814 121.380 120.570 -0.006 0.000 2.377 227 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 227 I C -0.022 176.058 176.117 -0.062 0.000 0.987 227 I CA -0.689 60.598 61.300 -0.022 0.000 1.185 227 I CB 1.251 39.228 38.000 -0.038 0.000 1.341 227 I HN 0.020 nan 8.210 nan 0.000 0.455 228 I N 6.694 127.234 120.570 -0.050 0.000 2.411 228 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 228 I C -0.507 175.577 176.117 -0.055 0.000 1.012 228 I CA -0.446 60.825 61.300 -0.048 0.000 1.119 228 I CB 1.611 39.598 38.000 -0.023 0.000 1.261 228 I HN 0.379 nan 8.210 nan 0.000 0.448 229 L N 6.794 127.968 121.223 -0.082 0.000 2.268 229 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 229 L C 0.946 177.813 176.870 -0.006 0.000 1.064 229 L CA -0.367 54.431 54.840 -0.071 0.000 0.824 229 L CB 0.912 42.892 42.059 -0.131 0.000 1.202 229 L HN 0.648 nan 8.230 nan 0.000 0.433 230 T N 0.351 114.912 114.554 0.011 0.000 2.698 230 T HA 0.331 4.681 4.350 -0.000 0.000 0.295 230 T C 0.957 175.680 174.700 0.038 0.000 1.007 230 T CA -0.265 61.857 62.100 0.037 0.000 0.980 230 T CB 1.021 69.910 68.868 0.035 0.000 1.036 230 T HN 0.554 nan 8.240 nan 0.000 0.526 231 G N -0.340 108.486 108.800 0.043 0.000 2.785 231 G HA2 0.418 4.378 3.960 -0.000 0.000 0.256 231 G HA3 0.418 4.378 3.960 -0.000 0.000 0.256 231 G C 0.198 175.121 174.900 0.038 0.000 1.248 231 G CA -0.427 44.697 45.100 0.040 0.000 0.914 231 G HN 1.187 nan 8.290 nan 0.000 0.580 232 A N -0.615 122.230 122.820 0.041 0.000 2.409 232 A HA 0.466 4.786 4.320 -0.000 0.000 0.262 232 A C 1.304 178.913 177.584 0.041 0.000 1.113 232 A CA -0.508 51.550 52.037 0.036 0.000 0.790 232 A CB 0.443 19.459 19.000 0.027 0.000 1.046 232 A HN 0.613 nan 8.150 nan 0.000 0.496 233 L N 2.308 123.552 121.223 0.036 0.000 2.395 233 L HA 0.181 4.521 4.340 -0.000 0.000 0.218 233 L C 1.341 178.236 176.870 0.041 0.000 1.130 233 L CA 0.943 55.805 54.840 0.038 0.000 0.826 233 L CB -0.314 41.764 42.059 0.032 0.000 0.941 233 L HN 0.833 nan 8.230 nan 0.000 0.451 234 G N -1.652 107.167 108.800 0.032 0.000 2.663 234 G HA2 0.465 4.425 3.960 -0.000 0.000 0.299 234 G HA3 0.465 4.425 3.960 -0.000 0.000 0.299 234 G C -2.980 171.919 174.900 -0.002 0.000 1.372 234 G CA -0.825 44.288 45.100 0.021 0.000 0.781 234 G HN -0.329 nan 8.290 nan 0.000 0.491 235 P HA 0.252 nan 4.420 nan 0.000 0.267 235 P C 0.430 177.703 177.300 -0.045 0.000 1.205 235 P CA -0.040 63.034 63.100 -0.044 0.000 0.765 235 P CB 0.575 32.247 31.700 -0.047 0.000 0.828 236 M N 2.719 122.272 119.600 -0.077 0.000 2.241 236 M HA 0.489 4.968 4.480 -0.000 0.000 0.335 236 M C -0.184 176.049 176.300 -0.113 0.000 1.122 236 M CA -0.550 54.689 55.300 -0.102 0.000 1.164 236 M CB 0.721 33.235 32.600 -0.144 0.000 1.459 236 M HN 0.125 nan 8.290 nan 0.000 0.461 237 V N 0.319 120.169 119.914 -0.106 0.000 2.914 237 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 237 V C -0.184 175.849 176.094 -0.101 0.000 1.084 237 V CA -0.731 61.533 62.300 -0.061 0.000 0.963 237 V CB 1.443 33.312 31.823 0.076 0.000 1.025 237 V HN 1.201 nan 8.190 nan 0.000 0.432 238 A N 3.509 126.287 122.820 -0.070 0.000 2.462 238 A HA 0.632 4.952 4.320 -0.000 0.000 0.243 238 A C -0.040 177.558 177.584 0.023 0.000 1.076 238 A CA -0.118 51.879 52.037 -0.067 0.000 0.773 238 A CB 0.336 19.306 19.000 -0.050 0.000 1.010 238 A HN 1.463 nan 8.150 nan 0.000 0.493 239 V N 3.152 123.043 119.914 -0.038 0.000 2.483 239 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 239 V C -0.181 175.996 176.094 0.139 0.000 1.035 239 V CA -0.579 61.703 62.300 -0.029 0.000 0.896 239 V CB 1.498 33.012 31.823 -0.516 0.000 0.986 239 V HN 1.012 nan 8.190 nan 0.000 0.447 240 N N 1.838 120.589 118.700 0.084 0.000 2.240 240 N HA 0.723 5.463 4.740 -0.000 0.000 0.302 240 N C -0.312 174.956 175.510 -0.404 0.000 1.106 240 N CA -0.571 52.405 53.050 -0.123 0.000 0.778 240 N CB 1.639 40.059 38.487 -0.112 0.000 1.431 240 N HN 0.903 nan 8.380 nan 0.000 0.479 241 A N 0.428 122.567 122.820 -1.136 0.000 2.587 241 A HA 0.393 4.713 4.320 -0.000 0.000 0.233 241 A C 1.536 178.970 177.584 -0.250 0.000 1.049 241 A CA 1.054 52.605 52.037 -0.810 0.000 0.754 241 A CB -0.981 17.513 19.000 -0.843 0.000 0.977 241 A HN 1.086 nan 8.150 nan 0.000 0.509 242 G N 1.724 110.498 108.800 -0.044 0.000 2.320 242 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 242 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 242 G C 0.138 175.066 174.900 0.047 0.000 1.033 242 G CA 0.444 45.545 45.100 0.001 0.000 0.620 242 G HN 0.914 nan 8.290 nan 0.000 0.517 243 D N 0.631 121.070 120.400 0.064 0.000 2.506 243 D HA 0.337 4.977 4.640 -0.000 0.000 0.234 243 D C 0.837 177.232 176.300 0.158 0.000 1.143 243 D CA 0.519 54.539 54.000 0.034 0.000 0.871 243 D CB 0.446 41.286 40.800 0.066 0.000 1.190 243 D HN 0.513 nan 8.370 nan 0.000 0.459 244 R N 3.165 123.630 120.500 -0.059 0.000 2.412 244 R HA 0.231 4.571 4.340 -0.000 0.000 0.304 244 R C -1.202 175.054 176.300 -0.073 0.000 1.066 244 R CA -0.535 55.590 56.100 0.041 0.000 0.923 244 R CB 0.079 30.383 30.300 0.006 0.000 1.156 244 R HN 0.156 nan 8.270 nan 0.000 0.513 245 F N 1.640 121.674 119.950 0.139 0.000 2.378 245 F HA 0.445 4.972 4.527 -0.000 0.000 0.325 245 F C 0.411 176.250 175.800 0.065 0.000 1.097 245 F CA -0.374 57.692 58.000 0.110 0.000 1.079 245 F CB 1.366 40.458 39.000 0.153 0.000 1.240 245 F HN 0.452 nan 8.300 nan 0.000 0.519 246 E N 0.719 121.070 120.200 0.252 0.000 2.397 246 E HA 0.632 4.982 4.350 -0.000 0.000 0.293 246 E C -1.915 174.749 176.600 0.106 0.000 0.930 246 E CA -0.574 55.897 56.400 0.117 0.000 0.793 246 E CB 1.467 31.216 29.700 0.081 0.000 1.259 246 E HN 0.757 nan 8.360 nan 0.000 0.406 247 A N 4.093 126.911 122.820 -0.003 0.000 2.356 247 A HA 0.708 5.028 4.320 -0.000 0.000 0.323 247 A C -1.248 176.231 177.584 -0.176 0.000 1.119 247 A CA -0.563 51.489 52.037 0.026 0.000 0.790 247 A CB 1.104 20.137 19.000 0.055 0.000 1.273 247 A HN 0.671 nan 8.150 nan 0.000 0.452 248 H N 1.008 120.109 119.070 0.052 0.000 2.744 248 H HA 0.426 4.982 4.556 -0.000 0.000 0.339 248 H C -1.570 173.780 175.328 0.037 0.000 1.004 248 H CA -0.317 55.756 56.048 0.041 0.000 1.257 248 H CB 1.605 31.389 29.762 0.036 0.000 1.552 248 H HN 0.420 nan 8.280 nan 0.000 0.522 249 I N 2.477 123.115 120.570 0.114 0.000 2.359 249 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 249 I C 0.762 176.927 176.117 0.081 0.000 1.018 249 I CA -0.258 61.092 61.300 0.082 0.000 1.173 249 I CB 1.192 39.223 38.000 0.053 0.000 1.326 249 I HN 0.493 nan 8.210 nan 0.000 0.462 250 E N 4.827 125.073 120.200 0.076 0.000 2.829 250 E HA -0.036 4.314 4.350 -0.000 0.000 0.264 250 E C 1.393 178.028 176.600 0.059 0.000 0.922 250 E CA 1.287 57.726 56.400 0.064 0.000 0.960 250 E CB 0.273 30.002 29.700 0.048 0.000 0.918 250 E HN 0.958 nan 8.360 nan 0.000 0.497 251 G N 3.585 112.421 108.800 0.060 0.000 2.196 251 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.268 251 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.268 251 G C 0.723 175.662 174.900 0.065 0.000 0.975 251 G CA 0.794 45.929 45.100 0.059 0.000 0.648 251 G HN 0.592 nan 8.290 nan 0.000 0.538 252 I N -0.739 119.870 120.570 0.065 0.000 3.345 252 I HA 0.560 4.730 4.170 -0.000 0.000 0.258 252 I C 1.478 177.628 176.117 0.055 0.000 1.134 252 I CA 0.834 62.172 61.300 0.064 0.000 1.457 252 I CB 0.625 38.661 38.000 0.060 0.000 1.425 252 I HN 0.619 nan 8.210 nan 0.000 0.461 253 G N 0.346 109.176 108.800 0.049 0.000 2.323 253 G HA2 0.343 4.303 3.960 -0.000 0.000 0.291 253 G HA3 0.343 4.303 3.960 -0.000 0.000 0.291 253 G C -1.507 173.389 174.900 -0.007 0.000 1.278 253 G CA 0.084 45.202 45.100 0.029 0.000 0.860 253 G HN 0.280 nan 8.290 nan 0.000 0.504 254 S N -1.647 114.012 115.700 -0.068 0.000 2.599 254 S HA 0.865 5.334 4.470 -0.000 0.000 0.294 254 S C -0.883 173.632 174.600 -0.142 0.000 1.094 254 S CA -0.517 57.552 58.200 -0.218 0.000 0.931 254 S CB 1.967 64.903 63.200 -0.439 0.000 1.093 254 S HN 1.672 nan 8.310 nan 0.000 0.488 255 V N 0.171 119.997 119.914 -0.147 0.000 2.709 255 V HA 0.931 5.051 4.120 -0.000 0.000 0.308 255 V C -0.093 175.976 176.094 -0.041 0.000 1.062 255 V CA -0.652 61.612 62.300 -0.059 0.000 0.901 255 V CB 1.015 32.833 31.823 -0.009 0.000 1.003 255 V HN 1.376 nan 8.190 nan 0.000 0.425 256 A N 2.836 125.647 122.820 -0.015 0.000 2.435 256 A HA 1.062 5.382 4.320 -0.000 0.000 0.304 256 A C -0.444 177.146 177.584 0.009 0.000 1.064 256 A CA -0.256 51.791 52.037 0.017 0.000 0.727 256 A CB 2.033 21.036 19.000 0.006 0.000 1.284 256 A HN 2.042 nan 8.150 nan 0.000 0.415 257 A N 0.959 123.799 122.820 0.033 0.000 2.488 257 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 257 A C -0.552 177.005 177.584 -0.045 0.000 1.045 257 A CA -0.378 51.607 52.037 -0.086 0.000 0.703 257 A CB 1.258 20.151 19.000 -0.177 0.000 1.271 257 A HN 0.968 nan 8.150 nan 0.000 0.400 258 T N 1.797 116.257 114.554 -0.158 0.000 2.807 258 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 258 T C -0.799 173.797 174.700 -0.172 0.000 0.993 258 T CA -0.031 62.047 62.100 -0.037 0.000 0.970 258 T CB 0.485 69.347 68.868 -0.010 0.000 0.950 258 T HN 0.337 nan 8.240 nan 0.000 0.441 259 F N 2.451 122.460 119.950 0.099 0.000 2.408 259 F HA 0.436 4.963 4.527 -0.000 0.000 0.344 259 F C 1.525 177.376 175.800 0.085 0.000 1.112 259 F CA -0.688 57.385 58.000 0.121 0.000 1.096 259 F CB 1.183 40.339 39.000 0.261 0.000 1.129 259 F HN 0.663 nan 8.300 nan 0.000 0.486 260 S N 1.824 117.660 115.700 0.226 0.000 2.632 260 S HA 0.417 4.887 4.470 -0.000 0.000 0.254 260 S C 0.207 174.890 174.600 0.137 0.000 1.291 260 S CA -0.730 57.557 58.200 0.145 0.000 0.974 260 S CB 0.638 63.910 63.200 0.120 0.000 1.016 260 S HN 0.528 nan 8.310 nan 0.000 0.579 261 S N 0.000 115.746 115.700 0.077 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.211 58.200 0.018 0.000 1.107 261 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517