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 1knv_1_B DATA FIRST_RESID 3 DATA SEQUENCE TNLTNSNCVE EYKENGKTKI RIKPFNALIE LYHHQTPTGS IKENLDKLEN DATA SEQUENCE YVKDVVKAKG LAIPTSGAFS NTRGTWFEVM IAIQSWNYRV KRELNDYLII DATA SEQUENCE KMPNVKTFDF RKIFDNETRE KLHQLEKSLL THKQQVRLIT SNPDLLIIRQ DATA SEQUENCE KDLIKSEYNL PINKLTHENI DVALTLFKDI EGKCKWDSLV AGVGLKTSLR DATA SEQUENCE PDRRLQLVHE GNILKSLFAH LKMRYWNPKA EFKYYGASSE PVSKADDDAL DATA SEQUENCE QTAATHTIVN VNSTPERAVD DIFSLTSFED IDKMLDQIIK K 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.721 174.700 0.034 0.000 1.109 3 T CA 0.000 62.112 62.100 0.020 0.000 1.349 3 T CB 0.000 68.871 68.868 0.004 0.000 0.612 4 N N 2.044 120.760 118.700 0.026 0.000 2.767 4 N HA -0.126 4.614 4.740 0.000 0.000 0.304 4 N C 1.086 176.621 175.510 0.043 0.000 1.141 4 N CA 0.699 53.766 53.050 0.029 0.000 0.772 4 N CB -0.347 38.155 38.487 0.024 0.000 0.993 4 N HN 0.640 nan 8.380 nan 0.000 0.579 5 L N 0.726 121.965 121.223 0.026 0.000 2.221 5 L HA -0.000 4.340 4.340 0.000 0.000 0.202 5 L C 2.510 179.376 176.870 -0.006 0.000 1.074 5 L CA 1.075 55.915 54.840 0.001 0.000 0.795 5 L CB -0.640 41.400 42.059 -0.032 0.000 0.960 5 L HN 0.651 nan 8.230 nan 0.000 0.458 6 T N -3.174 111.380 114.554 0.000 0.000 3.026 6 T HA -0.192 4.158 4.350 0.000 0.000 0.271 6 T C 1.243 175.953 174.700 0.017 0.000 1.149 6 T CA 1.655 63.758 62.100 0.005 0.000 1.088 6 T CB -0.565 68.307 68.868 0.008 0.000 0.857 6 T HN 0.202 nan 8.240 nan 0.000 0.551 7 N N 0.265 118.981 118.700 0.026 0.000 2.205 7 N HA 0.234 4.974 4.740 0.000 0.000 0.201 7 N C 0.161 175.709 175.510 0.064 0.000 1.128 7 N CA -0.130 52.946 53.050 0.042 0.000 0.867 7 N CB 0.540 39.053 38.487 0.043 0.000 0.996 7 N HN 0.351 nan 8.380 nan 0.000 0.503 8 S N -0.715 115.020 115.700 0.058 0.000 2.603 8 S HA 0.200 4.670 4.470 0.000 0.000 0.268 8 S C 0.583 175.243 174.600 0.099 0.000 1.317 8 S CA -0.234 58.025 58.200 0.098 0.000 1.012 8 S CB 0.444 63.668 63.200 0.040 0.000 0.926 8 S HN 0.386 nan 8.310 nan 0.000 0.539 9 N N 0.773 119.559 118.700 0.144 0.000 2.204 9 N HA 0.119 4.859 4.740 0.000 0.000 0.219 9 N C 0.839 176.445 175.510 0.161 0.000 1.151 9 N CA -0.043 53.090 53.050 0.138 0.000 0.867 9 N CB 0.135 38.712 38.487 0.150 0.000 1.043 9 N HN 0.724 nan 8.380 nan 0.000 0.516 10 C N -0.101 119.309 119.300 0.183 0.000 2.551 10 C HA 0.323 4.783 4.460 0.000 0.000 0.284 10 C C 0.741 175.818 174.990 0.144 0.000 1.329 10 C CA -0.841 58.310 59.018 0.222 0.000 1.683 10 C CB -2.271 25.672 27.740 0.338 0.000 1.730 10 C HN 0.076 nan 8.230 nan 0.000 0.591 11 V N -2.643 117.329 119.914 0.097 0.000 3.048 11 V HA 0.738 4.858 4.120 0.000 0.000 0.303 11 V C -1.229 174.905 176.094 0.067 0.000 1.214 11 V CA -0.570 61.767 62.300 0.062 0.000 0.984 11 V CB 1.774 33.624 31.823 0.045 0.000 1.054 11 V HN 0.460 nan 8.190 nan 0.000 0.430 12 E N 1.570 121.813 120.200 0.072 0.000 2.331 12 E HA 0.567 4.917 4.350 0.000 0.000 0.275 12 E C -1.211 175.479 176.600 0.150 0.000 0.895 12 E CA -0.671 55.785 56.400 0.094 0.000 0.753 12 E CB 2.711 32.457 29.700 0.077 0.000 1.216 12 E HN 0.897 nan 8.360 nan 0.000 0.434 13 E N 2.713 122.994 120.200 0.135 0.000 2.214 13 E HA 0.444 4.794 4.350 0.000 0.000 0.274 13 E C -1.048 175.683 176.600 0.218 0.000 0.977 13 E CA -0.821 55.656 56.400 0.128 0.000 0.827 13 E CB 1.352 31.079 29.700 0.045 0.000 1.130 13 E HN 0.490 nan 8.360 nan 0.000 0.394 14 Y N -1.429 118.869 120.300 -0.004 0.000 2.592 14 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 14 Y C -1.260 174.638 175.900 -0.004 0.000 1.136 14 Y CA -1.396 56.702 58.100 -0.002 0.000 1.042 14 Y CB 1.348 39.806 38.460 -0.004 0.000 1.325 14 Y HN 0.205 nan 8.280 nan 0.000 0.457 15 K N 1.809 122.202 120.400 -0.011 0.000 2.123 15 K HA 0.500 4.821 4.320 0.000 0.000 0.259 15 K C -1.234 175.362 176.600 -0.007 0.000 0.960 15 K CA -0.955 55.276 56.287 -0.092 0.000 0.872 15 K CB 1.910 34.393 32.500 -0.029 0.000 1.079 15 K HN 0.749 nan 8.250 nan 0.000 0.440 16 E N 2.086 122.251 120.200 -0.059 0.000 2.294 16 E HA 0.116 4.467 4.350 0.000 0.000 0.272 16 E C -1.199 175.394 176.600 -0.012 0.000 0.896 16 E CA -0.454 55.954 56.400 0.013 0.000 0.802 16 E CB 0.997 30.721 29.700 0.041 0.000 1.267 16 E HN 0.581 nan 8.360 nan 0.000 0.406 17 N N 2.061 120.764 118.700 0.005 0.000 2.754 17 N HA -0.219 4.521 4.740 0.000 0.000 0.248 17 N C 0.646 176.148 175.510 -0.014 0.000 1.093 17 N CA 1.340 54.388 53.050 -0.002 0.000 0.699 17 N CB -1.368 37.117 38.487 -0.003 0.000 1.016 17 N HN 1.007 nan 8.380 nan 0.000 0.552 18 G N -1.647 107.144 108.800 -0.015 0.000 2.175 18 G HA2 -0.371 3.589 3.960 0.000 0.000 0.265 18 G HA3 -0.371 3.589 3.960 0.000 0.000 0.265 18 G C 0.011 174.889 174.900 -0.037 0.000 0.979 18 G CA 1.078 46.165 45.100 -0.021 0.000 0.663 18 G HN 0.424 nan 8.290 nan 0.000 0.533 19 K N 0.600 120.967 120.400 -0.056 0.000 2.156 19 K HA 0.597 4.917 4.320 0.000 0.000 0.254 19 K C -0.074 176.450 176.600 -0.126 0.000 0.950 19 K CA -0.421 55.821 56.287 -0.076 0.000 0.849 19 K CB 1.521 33.977 32.500 -0.073 0.000 1.100 19 K HN 0.073 nan 8.250 nan 0.000 0.434 20 T N 2.923 117.400 114.554 -0.129 0.000 2.806 20 T HA 0.328 4.678 4.350 0.000 0.000 0.290 20 T C 0.010 174.557 174.700 -0.256 0.000 0.966 20 T CA -0.444 61.546 62.100 -0.183 0.000 1.060 20 T CB 0.784 69.585 68.868 -0.112 0.000 0.927 20 T HN 0.216 nan 8.240 nan 0.000 0.485 21 K N 2.183 122.294 120.400 -0.481 0.000 2.350 21 K HA 0.662 4.982 4.320 0.000 0.000 0.241 21 K C -0.887 175.486 176.600 -0.378 0.000 0.994 21 K CA -1.074 54.899 56.287 -0.523 0.000 0.839 21 K CB 1.677 33.688 32.500 -0.815 0.000 1.244 21 K HN 0.314 nan 8.250 nan 0.000 0.443 22 I N 2.267 122.779 120.570 -0.097 0.000 2.465 22 I HA 0.364 4.534 4.170 0.000 0.000 0.291 22 I C -0.347 175.872 176.117 0.170 0.000 1.014 22 I CA -0.757 60.583 61.300 0.067 0.000 1.093 22 I CB 1.443 39.448 38.000 0.008 0.000 1.267 22 I HN 0.661 nan 8.210 nan 0.000 0.431 23 R N 5.838 126.460 120.500 0.202 0.000 2.599 23 R HA 0.802 5.142 4.340 0.000 0.000 0.295 23 R C -1.147 175.137 176.300 -0.027 0.000 0.963 23 R CA -0.718 55.420 56.100 0.064 0.000 0.883 23 R CB 1.854 32.141 30.300 -0.022 0.000 1.171 23 R HN 0.427 nan 8.270 nan 0.000 0.450 24 I N 2.474 122.975 120.570 -0.116 0.000 2.581 24 I HA 0.175 4.345 4.170 0.000 0.000 0.288 24 I C 0.105 176.165 176.117 -0.095 0.000 1.047 24 I CA -0.691 60.539 61.300 -0.117 0.000 1.374 24 I CB 1.051 38.908 38.000 -0.238 0.000 1.423 24 I HN 0.453 nan 8.210 nan 0.000 0.549 25 K N 7.300 127.697 120.400 -0.006 0.000 2.484 25 K HA 0.262 4.583 4.320 0.000 0.000 0.226 25 K C -1.873 174.764 176.600 0.061 0.000 1.031 25 K CA -1.886 54.409 56.287 0.013 0.000 1.026 25 K CB 0.967 33.528 32.500 0.102 0.000 1.412 25 K HN 0.303 nan 8.250 nan 0.000 0.492 26 P HA -0.191 nan 4.420 nan 0.000 0.216 26 P C 1.075 178.552 177.300 0.294 0.000 1.153 26 P CA 1.459 64.537 63.100 -0.037 0.000 0.858 26 P CB 0.057 31.320 31.700 -0.729 0.000 0.789 27 F N 0.227 120.360 119.950 0.304 0.000 2.206 27 F HA -0.073 4.454 4.527 0.000 0.000 0.298 27 F C 2.344 178.274 175.800 0.216 0.000 1.090 27 F CA 0.519 58.681 58.000 0.270 0.000 1.323 27 F CB -0.916 38.236 39.000 0.254 0.000 1.028 27 F HN -0.091 nan 8.300 nan 0.000 0.492 28 N N 0.754 119.692 118.700 0.397 0.000 2.270 28 N HA -0.081 4.659 4.740 0.000 0.000 0.181 28 N C 1.982 177.630 175.510 0.229 0.000 1.016 28 N CA 1.120 54.327 53.050 0.261 0.000 0.870 28 N CB -0.517 38.134 38.487 0.275 0.000 0.979 28 N HN 0.254 nan 8.380 nan 0.000 0.431 29 A N 1.453 124.468 122.820 0.325 0.000 1.902 29 A HA -0.045 4.275 4.320 0.000 0.000 0.217 29 A C 2.377 180.022 177.584 0.103 0.000 1.181 29 A CA 0.859 53.083 52.037 0.313 0.000 0.623 29 A CB -0.714 18.600 19.000 0.523 0.000 0.818 29 A HN 0.173 nan 8.150 nan 0.000 0.443 30 L N -0.513 120.814 121.223 0.173 0.000 1.994 30 L HA -0.195 4.145 4.340 0.000 0.000 0.208 30 L C 2.542 179.487 176.870 0.125 0.000 1.071 30 L CA 1.473 56.410 54.840 0.161 0.000 0.745 30 L CB -0.539 41.635 42.059 0.192 0.000 0.892 30 L HN 0.394 nan 8.230 nan 0.000 0.431 31 I N -0.386 120.174 120.570 -0.016 0.000 2.179 31 I HA -0.294 3.876 4.170 0.000 0.000 0.242 31 I C 2.409 178.323 176.117 -0.338 0.000 1.088 31 I CA 1.417 62.574 61.300 -0.238 0.000 1.357 31 I CB -0.405 37.376 38.000 -0.364 0.000 1.051 31 I HN 0.289 nan 8.210 nan 0.000 0.409 32 E N 0.667 120.801 120.200 -0.110 0.000 2.160 32 E HA -0.175 4.175 4.350 0.000 0.000 0.195 32 E C 2.005 178.565 176.600 -0.067 0.000 0.991 32 E CA 1.083 57.519 56.400 0.059 0.000 0.810 32 E CB 0.012 29.770 29.700 0.096 0.000 0.742 32 E HN 0.508 nan 8.360 nan 0.000 0.466 33 L N -0.694 120.348 121.223 -0.301 0.000 2.607 33 L HA 0.080 4.420 4.340 0.000 0.000 0.228 33 L C 0.081 176.467 176.870 -0.806 0.000 1.123 33 L CA 0.086 54.563 54.840 -0.604 0.000 0.890 33 L CB 0.442 41.987 42.059 -0.856 0.000 1.103 33 L HN 0.125 nan 8.230 nan 0.000 0.468 34 Y N -2.671 117.550 120.300 -0.132 0.000 2.517 34 Y HA 0.205 4.756 4.550 0.000 0.000 0.330 34 Y C 1.149 176.971 175.900 -0.130 0.000 0.917 34 Y CA -0.474 57.555 58.100 -0.118 0.000 1.131 34 Y CB -0.178 38.187 38.460 -0.157 0.000 1.175 34 Y HN 0.008 nan 8.280 nan 0.000 0.620 35 H N -1.492 117.573 119.070 -0.009 0.000 2.495 35 H HA -0.012 4.544 4.556 0.000 0.000 0.287 35 H C 0.809 175.959 175.328 -0.297 0.000 1.033 35 H CA 1.671 57.653 56.048 -0.110 0.000 1.307 35 H CB 0.306 30.042 29.762 -0.045 0.000 1.401 35 H HN 0.492 nan 8.280 nan 0.000 0.555 36 H N -1.513 117.603 119.070 0.076 0.000 3.233 36 H HA 0.211 4.767 4.556 0.000 0.000 0.263 36 H C -0.153 175.184 175.328 0.016 0.000 1.168 36 H CA -0.104 55.964 56.048 0.032 0.000 1.159 36 H CB 0.830 30.600 29.762 0.012 0.000 1.593 36 H HN 0.369 nan 8.280 nan 0.000 0.580 37 Q N -0.910 118.965 119.800 0.124 0.000 2.633 37 Q HA 0.449 4.789 4.340 0.000 0.000 0.289 37 Q C -1.183 174.868 176.000 0.084 0.000 0.940 37 Q CA -1.113 54.738 55.803 0.080 0.000 0.785 37 Q CB 1.665 30.446 28.738 0.073 0.000 1.467 37 Q HN 0.066 nan 8.270 nan 0.000 0.401 38 T N -1.678 112.850 114.554 -0.043 0.000 2.943 38 T HA 0.621 4.971 4.350 0.000 0.000 0.284 38 T C -2.514 172.003 174.700 -0.306 0.000 1.015 38 T CA -2.072 59.903 62.100 -0.208 0.000 1.042 38 T CB 0.947 69.684 68.868 -0.218 0.000 1.055 38 T HN 0.419 nan 8.240 nan 0.000 0.500 39 P HA 0.182 nan 4.420 nan 0.000 0.263 39 P C -0.132 176.530 177.300 -1.063 0.000 1.175 39 P CA 0.231 62.894 63.100 -0.728 0.000 0.761 39 P CB 0.246 31.439 31.700 -0.844 0.000 0.794 40 T N -0.357 113.801 114.554 -0.660 0.000 2.883 40 T HA 0.709 5.059 4.350 0.000 0.000 0.301 40 T C 0.327 175.001 174.700 -0.044 0.000 1.158 40 T CA -0.100 61.738 62.100 -0.437 0.000 1.007 40 T CB 1.882 70.641 68.868 -0.183 0.000 1.186 40 T HN 0.689 nan 8.240 nan 0.000 0.499 41 G N 1.389 110.283 108.800 0.156 0.000 2.514 41 G HA2 -0.167 3.793 3.960 0.000 0.000 0.265 41 G HA3 -0.167 3.793 3.960 0.000 0.000 0.265 41 G C 0.226 175.327 174.900 0.334 0.000 1.150 41 G CA 0.054 45.279 45.100 0.209 0.000 0.959 41 G HN 1.762 nan 8.290 nan 0.000 0.556 42 S N 0.550 116.385 115.700 0.225 0.000 2.481 42 S HA 0.463 4.933 4.470 0.000 0.000 0.276 42 S C 1.980 176.725 174.600 0.242 0.000 1.247 42 S CA 0.228 58.535 58.200 0.178 0.000 1.053 42 S CB 0.122 63.386 63.200 0.108 0.000 0.925 42 S HN 0.586 nan 8.310 nan 0.000 0.491 43 I N 5.014 125.642 120.570 0.096 0.000 2.142 43 I HA -0.158 4.012 4.170 0.000 0.000 0.240 43 I C 2.571 178.764 176.117 0.126 0.000 1.078 43 I CA 1.214 62.530 61.300 0.028 0.000 1.343 43 I CB -0.291 37.601 38.000 -0.180 0.000 1.046 43 I HN 0.685 nan 8.210 nan 0.000 0.405 44 K N 1.175 121.618 120.400 0.072 0.000 2.103 44 K HA -0.230 4.090 4.320 0.000 0.000 0.207 44 K C 1.952 178.606 176.600 0.091 0.000 1.048 44 K CA 1.655 57.983 56.287 0.068 0.000 0.930 44 K CB -0.003 32.516 32.500 0.032 0.000 0.716 44 K HN 0.338 nan 8.250 nan 0.000 0.444 45 E N 0.112 120.371 120.200 0.099 0.000 2.072 45 E HA -0.131 4.219 4.350 0.000 0.000 0.191 45 E C 1.889 178.552 176.600 0.104 0.000 0.985 45 E CA 0.861 57.315 56.400 0.090 0.000 0.801 45 E CB 0.011 29.762 29.700 0.085 0.000 0.750 45 E HN 0.370 nan 8.360 nan 0.000 0.452 46 N N 0.558 119.356 118.700 0.163 0.000 2.223 46 N HA -0.126 4.614 4.740 0.000 0.000 0.185 46 N C 1.951 177.526 175.510 0.108 0.000 1.016 46 N CA 0.816 53.968 53.050 0.171 0.000 0.863 46 N CB 0.021 38.682 38.487 0.291 0.000 0.983 46 N HN 0.167 nan 8.380 nan 0.000 0.429 47 L N 0.882 122.192 121.223 0.145 0.000 2.072 47 L HA -0.114 4.226 4.340 0.000 0.000 0.205 47 L C 1.777 178.729 176.870 0.137 0.000 1.079 47 L CA 0.898 55.839 54.840 0.169 0.000 0.752 47 L CB -0.344 41.864 42.059 0.247 0.000 0.906 47 L HN -0.037 nan 8.230 nan 0.000 0.436 48 D N 0.298 120.761 120.400 0.105 0.000 2.117 48 D HA -0.215 4.425 4.640 0.000 0.000 0.197 48 D C 2.052 178.382 176.300 0.050 0.000 0.987 48 D CA 1.197 55.242 54.000 0.076 0.000 0.829 48 D CB -0.080 40.750 40.800 0.050 0.000 0.961 48 D HN 0.264 nan 8.370 nan 0.000 0.460 49 K N 0.822 121.237 120.400 0.026 0.000 2.009 49 K HA -0.143 4.177 4.320 0.000 0.000 0.210 49 K C 2.295 178.883 176.600 -0.021 0.000 1.049 49 K CA 0.900 57.185 56.287 -0.003 0.000 0.929 49 K CB -0.331 32.150 32.500 -0.031 0.000 0.714 49 K HN 0.094 nan 8.250 nan 0.000 0.440 50 L N 1.095 122.233 121.223 -0.142 0.000 2.042 50 L HA -0.204 4.136 4.340 0.000 0.000 0.210 50 L C 2.797 179.665 176.870 -0.003 0.000 1.076 50 L CA 1.855 56.482 54.840 -0.354 0.000 0.749 50 L CB -0.465 40.873 42.059 -1.202 0.000 0.893 50 L HN 0.446 nan 8.230 nan 0.000 0.432 51 E N 0.228 120.534 120.200 0.177 0.000 2.023 51 E HA -0.252 4.099 4.350 0.000 0.000 0.196 51 E C 1.970 178.663 176.600 0.156 0.000 1.003 51 E CA 1.626 58.237 56.400 0.351 0.000 0.809 51 E CB 0.047 29.869 29.700 0.204 0.000 0.755 51 E HN 0.425 nan 8.360 nan 0.000 0.449 52 N N -0.168 118.576 118.700 0.073 0.000 2.149 52 N HA -0.215 4.525 4.740 0.000 0.000 0.188 52 N C 1.693 177.266 175.510 0.104 0.000 1.019 52 N CA 1.295 54.368 53.050 0.040 0.000 0.857 52 N CB -0.648 37.858 38.487 0.031 0.000 0.997 52 N HN 0.340 nan 8.380 nan 0.000 0.426 53 Y N 2.090 122.405 120.300 0.026 0.000 2.097 53 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 53 Y C 2.280 178.242 175.900 0.104 0.000 1.152 53 Y CA 1.252 59.372 58.100 0.034 0.000 1.136 53 Y CB -0.532 37.922 38.460 -0.009 0.000 0.975 53 Y HN -0.188 nan 8.280 nan 0.000 0.498 54 V N 0.869 120.888 119.914 0.174 0.000 2.407 54 V HA -0.303 3.817 4.120 0.000 0.000 0.248 54 V C 2.248 178.425 176.094 0.138 0.000 1.055 54 V CA 2.275 64.673 62.300 0.165 0.000 1.049 54 V CB -0.587 31.548 31.823 0.521 0.000 0.662 54 V HN 0.364 nan 8.190 nan 0.000 0.455 55 K N -0.315 120.170 120.400 0.141 0.000 2.148 55 K HA -0.157 4.163 4.320 0.000 0.000 0.204 55 K C 1.853 178.460 176.600 0.011 0.000 1.050 55 K CA 1.491 57.826 56.287 0.080 0.000 0.942 55 K CB -0.226 32.242 32.500 -0.052 0.000 0.724 55 K HN 0.454 nan 8.250 nan 0.000 0.446 56 D N 0.438 120.813 120.400 -0.042 0.000 2.123 56 D HA -0.104 4.537 4.640 0.000 0.000 0.200 56 D C 1.941 178.182 176.300 -0.100 0.000 0.976 56 D CA 0.826 54.788 54.000 -0.063 0.000 0.831 56 D CB -0.138 40.625 40.800 -0.061 0.000 0.974 56 D HN -0.087 nan 8.370 nan 0.000 0.469 57 V N 0.787 120.583 119.914 -0.196 0.000 2.407 57 V HA -0.185 3.935 4.120 0.000 0.000 0.248 57 V C 2.624 178.681 176.094 -0.061 0.000 1.055 57 V CA 0.910 63.103 62.300 -0.178 0.000 1.049 57 V CB -0.336 31.312 31.823 -0.292 0.000 0.662 57 V HN 0.052 nan 8.190 nan 0.000 0.455 58 V N -0.048 119.859 119.914 -0.013 0.000 2.343 58 V HA -0.298 3.822 4.120 0.000 0.000 0.247 58 V C 2.405 178.509 176.094 0.016 0.000 1.051 58 V CA 2.415 64.732 62.300 0.028 0.000 1.036 58 V CB -0.647 31.228 31.823 0.087 0.000 0.654 58 V HN 0.548 nan 8.190 nan 0.000 0.451 59 K N 0.319 120.724 120.400 0.009 0.000 2.057 59 K HA -0.127 4.193 4.320 0.000 0.000 0.206 59 K C 2.115 178.713 176.600 -0.003 0.000 1.050 59 K CA 1.466 57.757 56.287 0.005 0.000 0.935 59 K CB -0.331 32.170 32.500 0.002 0.000 0.715 59 K HN 0.426 nan 8.250 nan 0.000 0.439 60 A N 0.851 123.663 122.820 -0.014 0.000 2.121 60 A HA -0.099 4.221 4.320 0.000 0.000 0.218 60 A C 1.509 179.090 177.584 -0.006 0.000 1.154 60 A CA 1.256 53.285 52.037 -0.012 0.000 0.679 60 A CB -0.126 18.862 19.000 -0.021 0.000 0.795 60 A HN 0.278 nan 8.150 nan 0.000 0.458 61 K N -1.376 119.021 120.400 -0.004 0.000 2.358 61 K HA 0.244 4.564 4.320 0.000 0.000 0.197 61 K C 0.882 177.485 176.600 0.005 0.000 1.025 61 K CA 0.373 56.661 56.287 0.002 0.000 1.104 61 K CB 0.179 32.682 32.500 0.005 0.000 0.855 61 K HN 0.514 nan 8.250 nan 0.000 0.531 62 G N 2.394 111.197 108.800 0.005 0.000 2.341 62 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 62 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 62 G C -0.043 174.861 174.900 0.007 0.000 1.021 62 G CA 0.301 45.405 45.100 0.006 0.000 0.905 62 G HN 0.155 nan 8.290 nan 0.000 0.508 63 L N -0.504 120.726 121.223 0.011 0.000 2.387 63 L HA 0.742 5.082 4.340 0.000 0.000 0.266 63 L C 1.249 178.128 176.870 0.015 0.000 1.059 63 L CA -0.748 54.098 54.840 0.010 0.000 0.801 63 L CB 1.128 43.195 42.059 0.013 0.000 1.223 63 L HN 0.294 nan 8.230 nan 0.000 0.456 64 A N 1.702 124.526 122.820 0.006 0.000 2.511 64 A HA 0.322 4.642 4.320 0.000 0.000 0.242 64 A C -0.160 177.441 177.584 0.029 0.000 1.069 64 A CA -0.110 51.932 52.037 0.010 0.000 0.763 64 A CB -0.338 18.657 19.000 -0.008 0.000 1.001 64 A HN 0.547 nan 8.150 nan 0.000 0.498 65 I N 3.451 124.051 120.570 0.049 0.000 2.416 65 I HA 0.191 4.361 4.170 0.000 0.000 0.288 65 I C -1.843 174.332 176.117 0.098 0.000 1.051 65 I CA -1.579 59.779 61.300 0.098 0.000 1.375 65 I CB 0.840 38.908 38.000 0.115 0.000 1.407 65 I HN 0.473 nan 8.210 nan 0.000 0.516 66 P HA 0.050 nan 4.420 nan 0.000 0.268 66 P C -0.015 177.343 177.300 0.097 0.000 1.205 66 P CA -0.256 62.814 63.100 -0.050 0.000 0.771 66 P CB 0.356 31.793 31.700 -0.438 0.000 0.858 67 T N -0.726 113.851 114.554 0.039 0.000 2.748 67 T HA 0.036 4.386 4.350 0.000 0.000 0.304 67 T C 1.333 176.147 174.700 0.189 0.000 1.041 67 T CA -0.130 62.029 62.100 0.099 0.000 1.033 67 T CB 0.176 69.068 68.868 0.041 0.000 0.995 67 T HN 0.177 nan 8.240 nan 0.000 0.536 68 S N 1.516 117.321 115.700 0.175 0.000 2.383 68 S HA -0.043 4.427 4.470 0.000 0.000 0.229 68 S C 2.354 177.044 174.600 0.150 0.000 1.030 68 S CA 1.370 59.685 58.200 0.192 0.000 1.002 68 S CB -1.198 62.063 63.200 0.102 0.000 0.829 68 S HN 0.953 nan 8.310 nan 0.000 0.467 69 G N 1.569 110.413 108.800 0.074 0.000 2.480 69 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 69 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 69 G C 1.617 176.510 174.900 -0.012 0.000 1.200 69 G CA 1.061 46.178 45.100 0.028 0.000 0.782 69 G HN 0.597 nan 8.290 nan 0.000 0.554 70 A N 0.181 122.960 122.820 -0.067 0.000 1.917 70 A HA 0.007 4.327 4.320 0.000 0.000 0.219 70 A C 2.253 179.682 177.584 -0.260 0.000 1.182 70 A CA 1.672 53.591 52.037 -0.198 0.000 0.633 70 A CB -0.582 18.239 19.000 -0.298 0.000 0.819 70 A HN 0.369 nan 8.150 nan 0.000 0.448 71 F N -0.625 119.290 119.950 -0.058 0.000 2.163 71 F HA -0.095 4.432 4.527 0.000 0.000 0.297 71 F C 2.981 178.735 175.800 -0.077 0.000 1.094 71 F CA 1.345 59.307 58.000 -0.063 0.000 1.290 71 F CB -0.228 38.778 39.000 0.009 0.000 1.017 71 F HN 0.255 nan 8.300 nan 0.000 0.483 72 S N 0.133 115.914 115.700 0.135 0.000 2.383 72 S HA -0.211 4.259 4.470 0.000 0.000 0.229 72 S C 1.707 176.304 174.600 -0.005 0.000 1.030 72 S CA 1.874 60.112 58.200 0.065 0.000 1.002 72 S CB -0.603 62.625 63.200 0.047 0.000 0.829 72 S HN 0.450 nan 8.310 nan 0.000 0.467 73 N N -0.421 118.246 118.700 -0.055 0.000 2.171 73 N HA -0.055 4.685 4.740 0.000 0.000 0.184 73 N C 1.629 177.019 175.510 -0.201 0.000 1.021 73 N CA 1.597 54.586 53.050 -0.102 0.000 0.854 73 N CB -0.233 38.186 38.487 -0.112 0.000 0.994 73 N HN 0.332 nan 8.380 nan 0.000 0.426 74 T N 1.025 115.383 114.554 -0.326 0.000 2.788 74 T HA -0.063 4.287 4.350 0.000 0.000 0.268 74 T C 1.778 176.025 174.700 -0.754 0.000 1.044 74 T CA 0.980 62.672 62.100 -0.682 0.000 1.139 74 T CB -0.088 68.249 68.868 -0.885 0.000 0.867 74 T HN 0.217 nan 8.240 nan 0.000 0.454 75 R N 0.433 120.766 120.500 -0.279 0.000 2.120 75 R HA -0.026 4.314 4.340 0.000 0.000 0.234 75 R C 2.831 179.232 176.300 0.168 0.000 1.123 75 R CA 1.202 57.388 56.100 0.144 0.000 0.975 75 R CB -0.589 29.845 30.300 0.223 0.000 0.866 75 R HN 0.431 nan 8.270 nan 0.000 0.446 76 G N -0.075 108.753 108.800 0.046 0.000 2.404 76 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 76 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 76 G C 1.336 176.327 174.900 0.152 0.000 1.174 76 G CA 1.117 46.288 45.100 0.118 0.000 0.780 76 G HN 0.227 nan 8.290 nan 0.000 0.537 77 T N 0.102 114.649 114.554 -0.012 0.000 2.788 77 T HA -0.122 4.228 4.350 0.000 0.000 0.268 77 T C 1.993 176.787 174.700 0.158 0.000 1.044 77 T CA 1.125 63.220 62.100 -0.009 0.000 1.139 77 T CB -0.185 68.530 68.868 -0.256 0.000 0.867 77 T HN 0.415 nan 8.240 nan 0.000 0.454 78 W N 0.630 122.005 121.300 0.124 0.000 2.381 78 W HA 0.127 4.787 4.660 0.000 0.000 0.301 78 W C 2.054 178.680 176.519 0.179 0.000 1.205 78 W CA -0.420 57.014 57.345 0.148 0.000 1.285 78 W CB -1.494 28.061 29.460 0.158 0.000 1.133 78 W HN 0.228 nan 8.180 nan 0.000 0.521 79 F N 1.724 121.847 119.950 0.289 0.000 2.126 79 F HA -0.208 4.319 4.527 0.000 0.000 0.299 79 F C 2.130 178.007 175.800 0.128 0.000 1.096 79 F CA 2.083 60.183 58.000 0.167 0.000 1.255 79 F CB -0.525 38.541 39.000 0.109 0.000 0.997 79 F HN -0.100 nan 8.300 nan 0.000 0.479 80 E N -0.422 119.847 120.200 0.114 0.000 2.077 80 E HA -0.186 4.164 4.350 0.000 0.000 0.193 80 E C 2.301 178.900 176.600 -0.002 0.000 0.989 80 E CA 1.612 58.020 56.400 0.013 0.000 0.800 80 E CB -0.299 29.480 29.700 0.132 0.000 0.746 80 E HN 0.289 nan 8.360 nan 0.000 0.452 81 V N 0.921 120.901 119.914 0.109 0.000 2.358 81 V HA -0.273 3.847 4.120 0.000 0.000 0.246 81 V C 2.212 178.310 176.094 0.007 0.000 1.047 81 V CA 1.601 63.960 62.300 0.099 0.000 1.035 81 V CB -0.367 31.589 31.823 0.222 0.000 0.658 81 V HN 0.317 nan 8.190 nan 0.000 0.452 82 M N -0.895 118.706 119.600 0.001 0.000 2.086 82 M HA -0.164 4.317 4.480 0.000 0.000 0.261 82 M C 2.209 178.466 176.300 -0.071 0.000 1.067 82 M CA 1.830 57.142 55.300 0.021 0.000 1.116 82 M CB -0.439 32.230 32.600 0.114 0.000 1.348 82 M HN 0.218 nan 8.290 nan 0.000 0.407 83 I N 0.601 120.990 120.570 -0.300 0.000 2.127 83 I HA -0.250 3.920 4.170 0.000 0.000 0.241 83 I C 2.751 178.792 176.117 -0.126 0.000 1.075 83 I CA 1.799 62.913 61.300 -0.310 0.000 1.334 83 I CB -1.586 36.132 38.000 -0.471 0.000 1.040 83 I HN 0.242 nan 8.210 nan 0.000 0.405 84 A N 1.149 123.919 122.820 -0.083 0.000 1.883 84 A HA -0.201 4.119 4.320 0.000 0.000 0.217 84 A C 2.232 179.838 177.584 0.037 0.000 1.186 84 A CA 1.530 53.562 52.037 -0.007 0.000 0.624 84 A CB -0.655 18.346 19.000 0.002 0.000 0.822 84 A HN 0.312 nan 8.150 nan 0.000 0.444 85 I N -0.531 120.036 120.570 -0.005 0.000 2.179 85 I HA -0.216 3.954 4.170 0.000 0.000 0.242 85 I C 2.641 178.804 176.117 0.075 0.000 1.088 85 I CA 1.952 63.244 61.300 -0.012 0.000 1.357 85 I CB -1.436 36.509 38.000 -0.092 0.000 1.051 85 I HN 0.439 nan 8.210 nan 0.000 0.409 86 Q N 1.182 121.025 119.800 0.072 0.000 2.061 86 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 86 Q C 2.411 178.486 176.000 0.125 0.000 0.984 86 Q CA 2.380 58.250 55.803 0.111 0.000 0.846 86 Q CB -0.248 28.571 28.738 0.135 0.000 0.902 86 Q HN 0.371 nan 8.270 nan 0.000 0.421 87 S N -0.150 115.593 115.700 0.071 0.000 2.370 87 S HA -0.159 4.311 4.470 0.000 0.000 0.226 87 S C 1.271 175.973 174.600 0.171 0.000 1.033 87 S CA 1.128 59.365 58.200 0.062 0.000 1.011 87 S CB -0.662 62.531 63.200 -0.011 0.000 0.852 87 S HN 0.615 nan 8.310 nan 0.000 0.457 88 W N 3.115 124.410 121.300 -0.009 0.000 2.358 88 W HA -0.078 4.582 4.660 0.000 0.000 0.303 88 W C 1.328 177.857 176.519 0.017 0.000 1.208 88 W CA 1.260 58.597 57.345 -0.014 0.000 1.274 88 W CB -0.774 28.658 29.460 -0.047 0.000 1.138 88 W HN 0.275 nan 8.180 nan 0.000 0.515 89 N N -0.222 118.710 118.700 0.386 0.000 2.331 89 N HA -0.181 4.559 4.740 0.000 0.000 0.180 89 N C 1.481 177.068 175.510 0.128 0.000 1.019 89 N CA 1.284 54.485 53.050 0.251 0.000 0.881 89 N CB -1.117 37.476 38.487 0.177 0.000 0.972 89 N HN 0.323 nan 8.380 nan 0.000 0.435 90 Y N 2.869 123.179 120.300 0.017 0.000 2.145 90 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 90 Y C 2.431 178.291 175.900 -0.067 0.000 1.145 90 Y CA 1.881 59.959 58.100 -0.035 0.000 1.148 90 Y CB -0.054 38.369 38.460 -0.060 0.000 0.981 90 Y HN 0.048 nan 8.280 nan 0.000 0.507 91 R N -0.707 119.815 120.500 0.037 0.000 2.189 91 R HA -0.055 4.285 4.340 0.000 0.000 0.223 91 R C 1.700 177.906 176.300 -0.157 0.000 1.092 91 R CA 1.467 57.513 56.100 -0.091 0.000 0.989 91 R CB -1.041 29.249 30.300 -0.018 0.000 0.876 91 R HN 0.307 nan 8.270 nan 0.000 0.457 92 V N 2.555 122.392 119.914 -0.129 0.000 2.302 92 V HA -0.218 3.902 4.120 0.000 0.000 0.243 92 V C 2.437 178.467 176.094 -0.106 0.000 1.036 92 V CA 2.166 64.407 62.300 -0.097 0.000 1.020 92 V CB -0.453 31.352 31.823 -0.029 0.000 0.657 92 V HN 0.527 nan 8.190 nan 0.000 0.453 93 K N -0.231 120.098 120.400 -0.119 0.000 2.283 93 K HA -0.114 4.206 4.320 0.000 0.000 0.202 93 K C 1.961 178.443 176.600 -0.197 0.000 1.048 93 K CA 1.049 57.260 56.287 -0.128 0.000 0.948 93 K CB -0.165 32.275 32.500 -0.100 0.000 0.742 93 K HN 0.191 nan 8.250 nan 0.000 0.458 94 R N 1.230 121.535 120.500 -0.326 0.000 2.297 94 R HA 0.069 4.409 4.340 0.000 0.000 0.197 94 R C -0.291 175.875 176.300 -0.224 0.000 0.943 94 R CA 0.319 56.201 56.100 -0.364 0.000 1.038 94 R CB -0.239 29.645 30.300 -0.692 0.000 0.957 94 R HN 0.413 nan 8.270 nan 0.000 0.484 95 E N 0.721 120.820 120.200 -0.168 0.000 2.320 95 E HA -0.191 4.159 4.350 0.000 0.000 0.234 95 E C -0.859 175.701 176.600 -0.067 0.000 1.183 95 E CA 0.165 56.507 56.400 -0.098 0.000 0.713 95 E CB -1.541 28.115 29.700 -0.073 0.000 1.226 95 E HN 0.250 nan 8.360 nan 0.000 0.382 96 L N 1.764 122.946 121.223 -0.069 0.000 2.422 96 L HA 0.112 4.452 4.340 0.000 0.000 0.256 96 L C 1.566 178.496 176.870 0.100 0.000 1.202 96 L CA -0.435 54.429 54.840 0.039 0.000 1.119 96 L CB -0.237 41.822 42.059 -0.000 0.000 1.383 96 L HN 0.250 nan 8.230 nan 0.000 0.411 97 N N -0.713 118.022 118.700 0.059 0.000 2.519 97 N HA -0.185 4.555 4.740 0.000 0.000 0.186 97 N C 0.582 176.114 175.510 0.037 0.000 1.062 97 N CA 0.955 54.024 53.050 0.033 0.000 0.910 97 N CB -0.004 38.486 38.487 0.005 0.000 0.958 97 N HN 0.394 nan 8.380 nan 0.000 0.445 98 D N -1.580 118.860 120.400 0.067 0.000 2.398 98 D HA 0.059 4.700 4.640 0.000 0.000 0.210 98 D C -0.489 175.705 176.300 -0.176 0.000 1.094 98 D CA 0.004 53.963 54.000 -0.069 0.000 0.839 98 D CB 0.123 40.829 40.800 -0.156 0.000 0.963 98 D HN 0.267 nan 8.370 nan 0.000 0.506 99 Y N 0.284 120.579 120.300 -0.007 0.000 2.457 99 Y HA 0.518 5.068 4.550 0.000 0.000 0.333 99 Y C 0.222 176.109 175.900 -0.023 0.000 1.119 99 Y CA -0.728 57.370 58.100 -0.004 0.000 1.143 99 Y CB 1.977 40.442 38.460 0.008 0.000 1.230 99 Y HN -0.349 nan 8.280 nan 0.000 0.469 100 L N 4.343 125.647 121.223 0.135 0.000 2.409 100 L HA 0.518 4.858 4.340 0.000 0.000 0.272 100 L C -1.217 175.682 176.870 0.049 0.000 0.980 100 L CA -0.576 54.277 54.840 0.022 0.000 0.826 100 L CB 1.935 43.986 42.059 -0.014 0.000 1.268 100 L HN 0.566 nan 8.230 nan 0.000 0.407 101 I N 4.897 125.468 120.570 0.003 0.000 2.371 101 I HA 0.383 4.553 4.170 0.000 0.000 0.282 101 I C -0.318 175.796 176.117 -0.004 0.000 1.031 101 I CA -0.176 61.126 61.300 0.003 0.000 1.180 101 I CB 1.146 39.131 38.000 -0.025 0.000 1.336 101 I HN 0.396 nan 8.210 nan 0.000 0.467 102 I N 5.746 126.330 120.570 0.022 0.000 2.359 102 I HA 0.313 4.483 4.170 0.000 0.000 0.294 102 I C 0.368 176.528 176.117 0.071 0.000 0.987 102 I CA -0.903 60.427 61.300 0.050 0.000 1.225 102 I CB 1.290 39.340 38.000 0.083 0.000 1.366 102 I HN 0.343 nan 8.210 nan 0.000 0.466 103 K N 7.488 127.940 120.400 0.087 0.000 2.316 103 K HA 0.344 4.664 4.320 0.000 0.000 0.289 103 K C -0.704 175.986 176.600 0.150 0.000 1.070 103 K CA -0.334 56.004 56.287 0.085 0.000 0.928 103 K CB 0.643 33.183 32.500 0.066 0.000 1.039 103 K HN 0.481 nan 8.250 nan 0.000 0.480 104 M N 6.038 125.697 119.600 0.098 0.000 2.318 104 M HA 0.366 4.846 4.480 0.000 0.000 0.347 104 M C -1.790 174.524 176.300 0.023 0.000 1.175 104 M CA -2.542 52.785 55.300 0.044 0.000 1.075 104 M CB 0.891 33.510 32.600 0.031 0.000 1.614 104 M HN 0.343 nan 8.290 nan 0.000 0.456 105 P HA 0.164 nan 4.420 nan 0.000 0.302 105 P C -0.771 176.538 177.300 0.014 0.000 1.307 105 P CA -0.509 62.591 63.100 -0.001 0.000 0.754 105 P CB 0.412 32.088 31.700 -0.039 0.000 1.298 106 N N -0.802 117.922 118.700 0.041 0.000 2.467 106 N HA -0.038 4.702 4.740 0.000 0.000 0.262 106 N C 1.130 176.671 175.510 0.051 0.000 1.234 106 N CA -0.303 52.779 53.050 0.053 0.000 0.952 106 N CB 0.734 39.254 38.487 0.055 0.000 1.158 106 N HN 0.111 nan 8.380 nan 0.000 0.463 107 V N 1.888 121.841 119.914 0.064 0.000 2.453 107 V HA -0.249 3.871 4.120 0.000 0.000 0.252 107 V C 2.241 178.349 176.094 0.022 0.000 1.068 107 V CA 1.934 64.269 62.300 0.059 0.000 1.070 107 V CB -0.539 31.328 31.823 0.074 0.000 0.664 107 V HN 0.724 nan 8.190 nan 0.000 0.461 108 K N -1.046 119.371 120.400 0.028 0.000 2.155 108 K HA -0.079 4.241 4.320 0.000 0.000 0.203 108 K C 2.073 178.690 176.600 0.029 0.000 1.052 108 K CA 1.643 57.941 56.287 0.020 0.000 0.948 108 K CB -0.289 32.226 32.500 0.025 0.000 0.728 108 K HN 0.496 nan 8.250 nan 0.000 0.448 109 T N 0.309 114.893 114.554 0.050 0.000 2.770 109 T HA -0.072 4.278 4.350 0.000 0.000 0.263 109 T C 0.074 174.857 174.700 0.138 0.000 1.039 109 T CA 1.009 63.161 62.100 0.086 0.000 1.142 109 T CB -0.026 68.893 68.868 0.086 0.000 0.868 109 T HN 0.122 nan 8.240 nan 0.000 0.435 110 F N 1.757 121.634 119.950 -0.120 0.000 3.152 110 F HA 0.273 4.800 4.527 0.000 0.000 0.367 110 F C -1.441 174.265 175.800 -0.157 0.000 1.272 110 F CA -1.542 56.355 58.000 -0.173 0.000 1.172 110 F CB 1.074 39.817 39.000 -0.428 0.000 1.552 110 F HN -0.174 nan 8.300 nan 0.000 0.616 111 D N 5.379 125.578 120.400 -0.336 0.000 2.412 111 D HA -0.065 4.575 4.640 0.000 0.000 0.257 111 D C 1.298 177.426 176.300 -0.287 0.000 1.217 111 D CA 0.149 54.011 54.000 -0.230 0.000 0.897 111 D CB 0.398 41.032 40.800 -0.276 0.000 1.132 111 D HN 0.516 nan 8.370 nan 0.000 0.493 112 F N 4.252 124.147 119.950 -0.090 0.000 2.236 112 F HA -0.148 4.379 4.527 0.000 0.000 0.302 112 F C 1.811 177.485 175.800 -0.209 0.000 1.073 112 F CA 0.816 58.798 58.000 -0.030 0.000 1.336 112 F CB -0.316 38.672 39.000 -0.020 0.000 1.040 112 F HN 0.273 nan 8.300 nan 0.000 0.507 113 R N 0.913 120.598 120.500 -1.359 0.000 2.200 113 R HA -0.122 4.218 4.340 0.000 0.000 0.234 113 R C 1.789 177.742 176.300 -0.579 0.000 1.127 113 R CA 1.547 56.932 56.100 -1.192 0.000 0.989 113 R CB -0.408 29.407 30.300 -0.807 0.000 0.869 113 R HN 0.400 nan 8.270 nan 0.000 0.459 114 K N 0.773 120.907 120.400 -0.445 0.000 2.504 114 K HA -0.049 4.271 4.320 0.000 0.000 0.195 114 K C 1.800 178.390 176.600 -0.016 0.000 1.036 114 K CA 0.720 56.852 56.287 -0.259 0.000 0.984 114 K CB -0.013 32.160 32.500 -0.545 0.000 0.788 114 K HN 0.405 nan 8.250 nan 0.000 0.488 115 I N -2.743 117.812 120.570 -0.025 0.000 3.059 115 I HA 0.050 4.220 4.170 0.000 0.000 0.270 115 I C 0.427 176.637 176.117 0.155 0.000 1.238 115 I CA 0.049 61.423 61.300 0.123 0.000 1.478 115 I CB -0.103 37.980 38.000 0.137 0.000 1.097 115 I HN -0.174 nan 8.210 nan 0.000 0.455 116 F N 3.639 123.634 119.950 0.075 0.000 2.506 116 F HA 0.076 4.603 4.527 0.000 0.000 0.351 116 F C 1.022 176.863 175.800 0.069 0.000 1.136 116 F CA -1.297 56.746 58.000 0.072 0.000 1.298 116 F CB 0.400 39.403 39.000 0.005 0.000 1.145 116 F HN 0.206 nan 8.300 nan 0.000 0.593 117 D N 1.005 121.587 120.400 0.304 0.000 2.363 117 D HA -0.052 4.588 4.640 0.000 0.000 0.240 117 D C 0.588 176.976 176.300 0.146 0.000 1.236 117 D CA -0.407 53.705 54.000 0.187 0.000 0.927 117 D CB 0.234 41.127 40.800 0.156 0.000 1.150 117 D HN 0.472 nan 8.370 nan 0.000 0.458 118 N N -0.235 118.532 118.700 0.113 0.000 2.104 118 N HA -0.281 4.459 4.740 0.000 0.000 0.190 118 N C 1.480 177.031 175.510 0.068 0.000 1.024 118 N CA 1.968 55.071 53.050 0.088 0.000 0.853 118 N CB -0.126 38.407 38.487 0.076 0.000 1.008 118 N HN 0.657 nan 8.380 nan 0.000 0.424 119 E N -1.080 119.169 120.200 0.082 0.000 2.058 119 E HA -0.195 4.155 4.350 0.000 0.000 0.194 119 E C 1.352 177.978 176.600 0.043 0.000 0.997 119 E CA 1.758 58.201 56.400 0.072 0.000 0.801 119 E CB -0.208 29.573 29.700 0.134 0.000 0.746 119 E HN 0.404 nan 8.360 nan 0.000 0.450 120 T N 0.573 115.172 114.554 0.074 0.000 2.737 120 T HA -0.072 4.278 4.350 0.000 0.000 0.265 120 T C 1.838 176.459 174.700 -0.132 0.000 1.038 120 T CA 1.137 63.219 62.100 -0.031 0.000 1.144 120 T CB -0.169 68.603 68.868 -0.161 0.000 0.866 120 T HN 0.194 nan 8.240 nan 0.000 0.434 121 R N 0.946 121.397 120.500 -0.083 0.000 2.096 121 R HA -0.066 4.274 4.340 0.000 0.000 0.235 121 R C 2.453 178.553 176.300 -0.334 0.000 1.127 121 R CA 1.245 57.203 56.100 -0.237 0.000 0.968 121 R CB -0.228 29.999 30.300 -0.123 0.000 0.861 121 R HN 0.524 nan 8.270 nan 0.000 0.440 122 E N 0.744 120.894 120.200 -0.083 0.000 2.110 122 E HA -0.155 4.195 4.350 0.000 0.000 0.193 122 E C 1.855 178.418 176.600 -0.062 0.000 0.988 122 E CA 1.153 57.557 56.400 0.008 0.000 0.804 122 E CB 0.168 29.878 29.700 0.018 0.000 0.745 122 E HN 0.259 nan 8.360 nan 0.000 0.458 123 K N 0.231 120.554 120.400 -0.130 0.000 2.097 123 K HA -0.109 4.211 4.320 0.000 0.000 0.205 123 K C 2.150 178.677 176.600 -0.123 0.000 1.050 123 K CA 0.863 57.064 56.287 -0.143 0.000 0.938 123 K CB -0.054 32.302 32.500 -0.239 0.000 0.718 123 K HN 0.174 nan 8.250 nan 0.000 0.442 124 L N -0.275 120.827 121.223 -0.202 0.000 2.109 124 L HA -0.133 4.207 4.340 0.000 0.000 0.207 124 L C 2.144 178.912 176.870 -0.168 0.000 1.086 124 L CA 1.249 55.949 54.840 -0.234 0.000 0.760 124 L CB -0.532 41.347 42.059 -0.300 0.000 0.910 124 L HN 0.296 nan 8.230 nan 0.000 0.437 125 H N -1.187 117.832 119.070 -0.084 0.000 2.389 125 H HA -0.154 4.402 4.556 0.000 0.000 0.299 125 H C 2.313 177.598 175.328 -0.072 0.000 1.081 125 H CA 0.794 56.797 56.048 -0.074 0.000 1.345 125 H CB 0.261 29.987 29.762 -0.060 0.000 1.393 125 H HN 0.244 nan 8.280 nan 0.000 0.520 126 Q N 1.148 120.975 119.800 0.045 0.000 2.119 126 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 126 Q C 2.332 178.319 176.000 -0.022 0.000 0.972 126 Q CA 0.983 56.787 55.803 0.002 0.000 0.847 126 Q CB -0.197 28.530 28.738 -0.018 0.000 0.903 126 Q HN 0.422 nan 8.270 nan 0.000 0.433 127 L N 1.461 122.652 121.223 -0.055 0.000 2.017 127 L HA -0.142 4.198 4.340 0.000 0.000 0.208 127 L C 1.986 178.809 176.870 -0.079 0.000 1.073 127 L CA 1.999 56.777 54.840 -0.104 0.000 0.745 127 L CB -0.608 41.273 42.059 -0.296 0.000 0.894 127 L HN 0.169 nan 8.230 nan 0.000 0.432 128 E N -0.253 119.910 120.200 -0.062 0.000 2.058 128 E HA -0.273 4.078 4.350 0.000 0.000 0.194 128 E C 2.103 178.690 176.600 -0.021 0.000 0.997 128 E CA 1.828 58.208 56.400 -0.033 0.000 0.801 128 E CB -0.176 29.525 29.700 0.002 0.000 0.746 128 E HN 0.529 nan 8.360 nan 0.000 0.450 129 K N 0.460 120.847 120.400 -0.021 0.000 2.097 129 K HA -0.107 4.213 4.320 0.000 0.000 0.206 129 K C 2.392 178.958 176.600 -0.057 0.000 1.049 129 K CA 1.086 57.350 56.287 -0.037 0.000 0.933 129 K CB -0.197 32.282 32.500 -0.035 0.000 0.717 129 K HN -0.070 nan 8.250 nan 0.000 0.442 130 S N 1.105 116.777 115.700 -0.047 0.000 2.348 130 S HA -0.070 4.400 4.470 0.000 0.000 0.221 130 S C 1.896 176.470 174.600 -0.043 0.000 1.033 130 S CA 0.971 59.137 58.200 -0.057 0.000 1.010 130 S CB -0.195 63.001 63.200 -0.007 0.000 0.891 130 S HN 0.184 nan 8.310 nan 0.000 0.442 131 L N 0.862 122.113 121.223 0.047 0.000 2.017 131 L HA -0.063 4.277 4.340 0.000 0.000 0.208 131 L C 2.200 179.175 176.870 0.175 0.000 1.073 131 L CA 1.161 56.098 54.840 0.163 0.000 0.745 131 L CB -0.495 41.602 42.059 0.063 0.000 0.894 131 L HN 0.324 nan 8.230 nan 0.000 0.432 132 L N -0.720 120.527 121.223 0.040 0.000 2.622 132 L HA -0.068 4.272 4.340 0.000 0.000 0.233 132 L C 0.523 177.372 176.870 -0.035 0.000 1.156 132 L CA 0.385 55.234 54.840 0.015 0.000 0.866 132 L CB -0.461 41.593 42.059 -0.008 0.000 0.980 132 L HN 0.159 nan 8.230 nan 0.000 0.448 133 T N 0.270 114.734 114.554 -0.148 0.000 3.400 133 T HA 0.315 4.665 4.350 0.000 0.000 0.362 133 T C -0.475 173.927 174.700 -0.496 0.000 1.823 133 T CA -0.199 61.749 62.100 -0.254 0.000 1.374 133 T CB -0.382 68.330 68.868 -0.260 0.000 1.130 133 T HN 0.098 nan 8.240 nan 0.000 0.744 134 H N 0.267 119.330 119.070 -0.012 0.000 3.046 134 H HA 0.310 4.866 4.556 0.000 0.000 0.363 134 H C 0.636 175.959 175.328 -0.008 0.000 1.203 134 H CA -0.908 55.135 56.048 -0.009 0.000 1.169 134 H CB 1.848 31.605 29.762 -0.008 0.000 1.851 134 H HN 0.108 nan 8.280 nan 0.000 0.546 135 K N 0.721 121.194 120.400 0.121 0.000 2.052 135 K HA -0.222 4.099 4.320 0.000 0.000 0.215 135 K C 0.814 177.448 176.600 0.058 0.000 1.053 135 K CA 1.548 57.872 56.287 0.062 0.000 0.934 135 K CB 0.105 32.633 32.500 0.046 0.000 0.717 135 K HN 0.483 nan 8.250 nan 0.000 0.450 136 Q N 1.778 121.617 119.800 0.065 0.000 2.322 136 Q HA 0.045 4.385 4.340 0.000 0.000 0.256 136 Q C -1.005 175.034 176.000 0.065 0.000 0.960 136 Q CA -0.309 55.519 55.803 0.042 0.000 0.934 136 Q CB 0.947 29.694 28.738 0.015 0.000 1.200 136 Q HN 0.093 nan 8.270 nan 0.000 0.435 137 Q N 2.344 122.175 119.800 0.052 0.000 2.289 137 Q HA 0.185 4.525 4.340 0.000 0.000 0.273 137 Q C -0.697 175.330 176.000 0.045 0.000 1.029 137 Q CA 0.015 55.853 55.803 0.058 0.000 0.896 137 Q CB 1.295 30.052 28.738 0.033 0.000 1.182 137 Q HN 0.478 nan 8.270 nan 0.000 0.385 138 V N 3.242 123.194 119.914 0.063 0.000 2.769 138 V HA 0.569 4.690 4.120 0.000 0.000 0.312 138 V C -0.134 175.980 176.094 0.034 0.000 1.058 138 V CA -0.841 61.480 62.300 0.035 0.000 0.952 138 V CB 2.051 33.887 31.823 0.023 0.000 1.019 138 V HN 0.696 nan 8.190 nan 0.000 0.445 139 R N 2.275 122.785 120.500 0.017 0.000 2.673 139 R HA 0.620 4.960 4.340 0.000 0.000 0.281 139 R C -1.870 174.429 176.300 -0.000 0.000 0.991 139 R CA -0.850 55.255 56.100 0.009 0.000 0.896 139 R CB 1.855 32.161 30.300 0.010 0.000 1.201 139 R HN 0.597 nan 8.270 nan 0.000 0.457 140 L N 6.171 127.385 121.223 -0.015 0.000 2.261 140 L HA 0.461 4.801 4.340 0.000 0.000 0.289 140 L C -1.171 175.689 176.870 -0.016 0.000 1.059 140 L CA 0.123 54.944 54.840 -0.032 0.000 0.816 140 L CB 0.762 42.779 42.059 -0.071 0.000 1.191 140 L HN 0.552 nan 8.230 nan 0.000 0.431 141 I N 5.175 125.747 120.570 0.003 0.000 2.382 141 I HA 0.369 4.540 4.170 0.000 0.000 0.285 141 I C 0.105 176.239 176.117 0.029 0.000 1.007 141 I CA -0.398 60.915 61.300 0.021 0.000 1.142 141 I CB 1.666 39.692 38.000 0.044 0.000 1.289 141 I HN 0.654 nan 8.210 nan 0.000 0.453 142 T N 1.752 116.324 114.554 0.031 0.000 2.949 142 T HA 0.796 5.146 4.350 0.000 0.000 0.287 142 T C -0.018 174.744 174.700 0.103 0.000 1.034 142 T CA -0.685 61.455 62.100 0.067 0.000 1.018 142 T CB 2.010 70.934 68.868 0.093 0.000 1.135 142 T HN 0.556 nan 8.240 nan 0.000 0.532 143 S N 0.415 116.201 115.700 0.142 0.000 2.740 143 S HA 0.675 5.145 4.470 0.000 0.000 0.300 143 S C -1.190 173.526 174.600 0.194 0.000 1.147 143 S CA -1.117 57.167 58.200 0.139 0.000 0.871 143 S CB 0.878 64.133 63.200 0.092 0.000 1.173 143 S HN 0.656 nan 8.310 nan 0.000 0.510 144 N N 2.567 121.352 118.700 0.142 0.000 2.419 144 N HA 0.555 5.295 4.740 0.000 0.000 0.277 144 N C -2.678 172.845 175.510 0.022 0.000 1.006 144 N CA -1.531 51.572 53.050 0.089 0.000 0.923 144 N CB 1.194 39.757 38.487 0.127 0.000 1.140 144 N HN 0.486 nan 8.380 nan 0.000 0.488 145 P HA 0.162 nan 4.420 nan 0.000 0.274 145 P C -0.256 177.077 177.300 0.056 0.000 1.231 145 P CA -0.200 62.949 63.100 0.083 0.000 0.790 145 P CB 1.442 33.206 31.700 0.107 0.000 0.951 146 D N 0.282 120.732 120.400 0.084 0.000 2.269 146 D HA -0.003 4.637 4.640 0.000 0.000 0.208 146 D C 0.457 176.781 176.300 0.041 0.000 0.963 146 D CA 1.320 55.361 54.000 0.068 0.000 0.864 146 D CB 0.167 41.020 40.800 0.089 0.000 0.936 146 D HN 0.158 nan 8.370 nan 0.000 0.505 147 L N 0.637 121.876 121.223 0.025 0.000 2.436 147 L HA 0.374 4.715 4.340 0.000 0.000 0.268 147 L C -1.667 175.213 176.870 0.018 0.000 0.974 147 L CA -0.528 54.315 54.840 0.005 0.000 0.826 147 L CB 2.136 44.170 42.059 -0.041 0.000 1.291 147 L HN -0.248 nan 8.230 nan 0.000 0.406 148 L N 5.546 126.791 121.223 0.038 0.000 2.341 148 L HA 0.556 4.897 4.340 0.000 0.000 0.278 148 L C -1.075 175.838 176.870 0.072 0.000 1.005 148 L CA -0.767 54.117 54.840 0.074 0.000 0.818 148 L CB 1.986 44.109 42.059 0.106 0.000 1.259 148 L HN 0.483 nan 8.230 nan 0.000 0.418 149 I N 4.548 125.172 120.570 0.090 0.000 2.328 149 I HA 0.406 4.576 4.170 0.000 0.000 0.287 149 I C -0.070 176.139 176.117 0.155 0.000 1.012 149 I CA 0.068 61.432 61.300 0.106 0.000 1.195 149 I CB 1.238 39.282 38.000 0.073 0.000 1.350 149 I HN 0.324 nan 8.210 nan 0.000 0.464 150 I N 5.815 126.472 120.570 0.146 0.000 2.530 150 I HA 0.540 4.710 4.170 0.000 0.000 0.297 150 I C 0.078 176.191 176.117 -0.006 0.000 1.011 150 I CA -0.845 60.514 61.300 0.099 0.000 1.107 150 I CB 1.776 39.835 38.000 0.099 0.000 1.285 150 I HN 0.450 nan 8.210 nan 0.000 0.436 151 R N 5.326 125.749 120.500 -0.128 0.000 2.412 151 R HA 0.436 4.776 4.340 0.000 0.000 0.304 151 R C -1.285 174.873 176.300 -0.236 0.000 1.066 151 R CA -0.410 55.450 56.100 -0.400 0.000 0.923 151 R CB 1.041 30.953 30.300 -0.646 0.000 1.156 151 R HN 0.736 nan 8.270 nan 0.000 0.513 152 Q N 4.175 123.869 119.800 -0.177 0.000 2.795 152 Q HA 0.068 4.408 4.340 0.000 0.000 0.220 152 Q C -0.167 175.791 176.000 -0.071 0.000 0.795 152 Q CA -0.276 55.468 55.803 -0.098 0.000 0.875 152 Q CB 1.492 30.210 28.738 -0.033 0.000 1.467 152 Q HN 0.677 nan 8.270 nan 0.000 0.449 153 K N 1.733 122.084 120.400 -0.081 0.000 2.089 153 K HA -0.235 4.085 4.320 0.000 0.000 0.210 153 K C 1.067 177.651 176.600 -0.027 0.000 1.048 153 K CA 2.456 58.712 56.287 -0.053 0.000 0.926 153 K CB 0.195 32.665 32.500 -0.050 0.000 0.714 153 K HN 0.705 nan 8.250 nan 0.000 0.448 154 D N 0.361 120.749 120.400 -0.019 0.000 2.403 154 D HA -0.169 4.471 4.640 0.000 0.000 0.227 154 D C 1.492 177.796 176.300 0.006 0.000 0.995 154 D CA 0.795 54.790 54.000 -0.008 0.000 0.928 154 D CB -0.178 40.621 40.800 -0.001 0.000 0.887 154 D HN 0.382 nan 8.370 nan 0.000 0.529 155 L N -0.309 120.928 121.223 0.023 0.000 2.529 155 L HA 0.142 4.482 4.340 0.000 0.000 0.223 155 L C 0.536 177.464 176.870 0.096 0.000 1.113 155 L CA -0.205 54.675 54.840 0.067 0.000 0.861 155 L CB 0.115 42.227 42.059 0.088 0.000 1.012 155 L HN -0.033 nan 8.230 nan 0.000 0.461 156 I N 1.649 122.242 120.570 0.038 0.000 2.396 156 I HA 0.093 4.264 4.170 0.000 0.000 0.289 156 I C 0.303 176.292 176.117 -0.214 0.000 1.056 156 I CA 0.338 61.640 61.300 0.002 0.000 1.365 156 I CB 0.412 38.417 38.000 0.008 0.000 1.407 156 I HN 0.089 nan 8.210 nan 0.000 0.509 157 K N 3.873 123.892 120.400 -0.635 0.000 2.164 157 K HA 0.256 4.576 4.320 0.000 0.000 0.258 157 K C 1.135 177.426 176.600 -0.516 0.000 0.951 157 K CA -0.386 55.507 56.287 -0.657 0.000 0.844 157 K CB 1.862 33.803 32.500 -0.932 0.000 1.099 157 K HN 0.635 nan 8.250 nan 0.000 0.435 158 S N 1.541 117.079 115.700 -0.269 0.000 2.402 158 S HA -0.212 4.258 4.470 0.000 0.000 0.233 158 S C 1.252 175.792 174.600 -0.101 0.000 1.030 158 S CA 1.500 59.612 58.200 -0.147 0.000 1.003 158 S CB -0.238 62.909 63.200 -0.089 0.000 0.813 158 S HN 0.632 nan 8.310 nan 0.000 0.477 159 E N 0.809 120.935 120.200 -0.123 0.000 2.204 159 E HA -0.079 4.271 4.350 0.000 0.000 0.195 159 E C 1.605 178.353 176.600 0.247 0.000 0.990 159 E CA 1.486 57.922 56.400 0.060 0.000 0.821 159 E CB -0.588 29.169 29.700 0.095 0.000 0.750 159 E HN 0.843 nan 8.360 nan 0.000 0.477 160 Y N 0.401 120.667 120.300 -0.057 0.000 2.421 160 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 160 Y C 1.353 177.017 175.900 -0.394 0.000 1.136 160 Y CA -0.122 57.715 58.100 -0.438 0.000 1.255 160 Y CB 0.092 38.248 38.460 -0.506 0.000 0.991 160 Y HN 0.072 nan 8.280 nan 0.000 0.552 161 N N 0.688 119.390 118.700 0.003 0.000 2.370 161 N HA 0.102 4.842 4.740 0.000 0.000 0.198 161 N C -0.473 175.084 175.510 0.078 0.000 1.156 161 N CA 0.459 53.505 53.050 -0.007 0.000 0.839 161 N CB 0.200 38.675 38.487 -0.020 0.000 0.989 161 N HN 0.275 nan 8.380 nan 0.000 0.468 162 L N 2.637 123.982 121.223 0.204 0.000 2.272 162 L HA 0.397 4.737 4.340 0.000 0.000 0.289 162 L C -1.986 175.105 176.870 0.368 0.000 1.032 162 L CA -1.734 53.240 54.840 0.223 0.000 0.810 162 L CB 1.498 43.677 42.059 0.199 0.000 1.205 162 L HN -0.186 nan 8.230 nan 0.000 0.422 163 P HA 0.162 nan 4.420 nan 0.000 0.273 163 P C -0.618 176.763 177.300 0.135 0.000 1.250 163 P CA -0.184 63.072 63.100 0.260 0.000 0.793 163 P CB 1.218 32.998 31.700 0.134 0.000 1.011 164 I N 1.738 122.333 120.570 0.041 0.000 2.328 164 I HA 0.214 4.384 4.170 0.000 0.000 0.287 164 I C 1.107 177.180 176.117 -0.074 0.000 1.012 164 I CA -0.144 61.087 61.300 -0.115 0.000 1.195 164 I CB 0.303 38.126 38.000 -0.295 0.000 1.350 164 I HN 0.281 nan 8.210 nan 0.000 0.464 165 N N 5.170 123.832 118.700 -0.064 0.000 2.325 165 N HA 0.040 4.780 4.740 0.000 0.000 0.182 165 N C -0.698 174.777 175.510 -0.059 0.000 1.088 165 N CA -0.002 53.019 53.050 -0.048 0.000 0.879 165 N CB 0.380 38.851 38.487 -0.026 0.000 0.983 165 N HN 0.491 nan 8.380 nan 0.000 0.471 166 K N -0.140 120.205 120.400 -0.092 0.000 2.578 166 K HA 0.333 4.653 4.320 0.000 0.000 0.269 166 K C -1.604 174.914 176.600 -0.138 0.000 0.941 166 K CA -0.568 55.664 56.287 -0.092 0.000 0.847 166 K CB 1.013 33.450 32.500 -0.105 0.000 1.397 166 K HN -0.175 nan 8.250 nan 0.000 0.422 167 L N 2.184 123.329 121.223 -0.130 0.000 2.331 167 L HA 0.610 4.951 4.340 0.000 0.000 0.278 167 L C -0.023 176.722 176.870 -0.208 0.000 1.106 167 L CA -0.290 54.452 54.840 -0.164 0.000 0.824 167 L CB 1.251 43.234 42.059 -0.127 0.000 1.142 167 L HN 1.024 nan 8.230 nan 0.000 0.443 168 T N -3.023 111.409 114.554 -0.203 0.000 2.883 168 T HA 0.277 4.628 4.350 0.000 0.000 0.301 168 T C 0.753 175.358 174.700 -0.159 0.000 1.158 168 T CA -0.703 61.269 62.100 -0.213 0.000 1.007 168 T CB 1.194 69.966 68.868 -0.160 0.000 1.186 168 T HN 0.584 nan 8.240 nan 0.000 0.499 169 H N -0.178 118.830 119.070 -0.103 0.000 2.422 169 H HA -0.062 4.494 4.556 0.000 0.000 0.298 169 H C 2.121 177.355 175.328 -0.157 0.000 1.098 169 H CA 1.978 57.957 56.048 -0.115 0.000 1.315 169 H CB 0.410 30.132 29.762 -0.068 0.000 1.382 169 H HN 0.809 nan 8.280 nan 0.000 0.523 170 E N 0.634 120.824 120.200 -0.017 0.000 2.028 170 E HA -0.159 4.191 4.350 0.000 0.000 0.190 170 E C 1.929 178.436 176.600 -0.156 0.000 0.984 170 E CA 1.153 57.506 56.400 -0.079 0.000 0.800 170 E CB 0.151 29.813 29.700 -0.062 0.000 0.758 170 E HN 0.570 nan 8.360 nan 0.000 0.448 171 N N 0.735 119.315 118.700 -0.200 0.000 2.396 171 N HA -0.126 4.614 4.740 0.000 0.000 0.180 171 N C 1.735 177.036 175.510 -0.348 0.000 1.028 171 N CA 0.918 53.775 53.050 -0.322 0.000 0.893 171 N CB -0.441 37.827 38.487 -0.366 0.000 0.967 171 N HN 0.300 nan 8.380 nan 0.000 0.440 172 I N 0.498 120.914 120.570 -0.257 0.000 2.233 172 I HA -0.183 3.987 4.170 0.000 0.000 0.243 172 I C 1.974 177.930 176.117 -0.269 0.000 1.093 172 I CA 1.490 62.643 61.300 -0.245 0.000 1.380 172 I CB -0.345 37.529 38.000 -0.209 0.000 1.067 172 I HN 0.120 nan 8.210 nan 0.000 0.413 173 D N 0.714 120.956 120.400 -0.263 0.000 2.117 173 D HA -0.161 4.479 4.640 0.000 0.000 0.197 173 D C 2.130 178.304 176.300 -0.210 0.000 0.987 173 D CA 1.176 55.028 54.000 -0.247 0.000 0.829 173 D CB 0.137 40.816 40.800 -0.200 0.000 0.961 173 D HN 0.044 nan 8.370 nan 0.000 0.460 174 V N 0.489 120.277 119.914 -0.209 0.000 2.407 174 V HA -0.174 3.946 4.120 0.000 0.000 0.248 174 V C 2.489 178.486 176.094 -0.161 0.000 1.055 174 V CA 1.709 63.905 62.300 -0.173 0.000 1.049 174 V CB -0.758 30.955 31.823 -0.184 0.000 0.662 174 V HN 0.373 nan 8.190 nan 0.000 0.455 175 A N -0.676 122.002 122.820 -0.238 0.000 2.014 175 A HA -0.014 4.306 4.320 0.000 0.000 0.218 175 A C 2.033 179.581 177.584 -0.061 0.000 1.163 175 A CA 1.238 53.201 52.037 -0.122 0.000 0.652 175 A CB -0.321 18.561 19.000 -0.196 0.000 0.808 175 A HN 0.531 nan 8.150 nan 0.000 0.449 176 L N -0.340 120.819 121.223 -0.107 0.000 2.592 176 L HA 0.056 4.396 4.340 0.000 0.000 0.227 176 L C 1.446 178.245 176.870 -0.119 0.000 1.127 176 L CA 1.108 55.922 54.840 -0.042 0.000 0.884 176 L CB 0.116 42.151 42.059 -0.039 0.000 1.065 176 L HN 0.533 nan 8.230 nan 0.000 0.457 177 T N -4.707 109.641 114.554 -0.344 0.000 3.288 177 T HA 0.112 4.462 4.350 0.000 0.000 0.293 177 T C 1.170 175.355 174.700 -0.859 0.000 1.008 177 T CA -0.283 61.327 62.100 -0.817 0.000 0.929 177 T CB 0.267 68.836 68.868 -0.498 0.000 1.152 177 T HN -0.034 nan 8.240 nan 0.000 0.517 178 L N 1.813 122.736 121.223 -0.501 0.000 2.083 178 L HA 0.115 4.456 4.340 0.000 0.000 0.209 178 L C 1.919 178.596 176.870 -0.320 0.000 1.083 178 L CA 1.683 56.345 54.840 -0.297 0.000 0.752 178 L CB -1.072 40.901 42.059 -0.143 0.000 0.899 178 L HN 0.563 nan 8.230 nan 0.000 0.433 179 F N -1.224 118.622 119.950 -0.174 0.000 2.250 179 F HA -0.149 4.378 4.527 0.000 0.000 0.301 179 F C 2.013 177.630 175.800 -0.307 0.000 1.077 179 F CA 1.136 58.990 58.000 -0.244 0.000 1.348 179 F CB -1.398 37.367 39.000 -0.392 0.000 1.040 179 F HN -0.002 nan 8.300 nan 0.000 0.509 180 K N 0.460 120.483 120.400 -0.629 0.000 2.148 180 K HA -0.127 4.193 4.320 0.000 0.000 0.204 180 K C 1.386 177.949 176.600 -0.062 0.000 1.050 180 K CA 1.471 57.585 56.287 -0.287 0.000 0.942 180 K CB -0.376 31.899 32.500 -0.374 0.000 0.724 180 K HN 0.235 nan 8.250 nan 0.000 0.446 181 D N 0.954 121.318 120.400 -0.061 0.000 2.178 181 D HA -0.111 4.529 4.640 0.000 0.000 0.202 181 D C 1.602 177.960 176.300 0.097 0.000 0.974 181 D CA 0.940 54.971 54.000 0.052 0.000 0.841 181 D CB 0.005 40.888 40.800 0.138 0.000 0.953 181 D HN 0.415 nan 8.370 nan 0.000 0.478 182 I N -1.617 119.017 120.570 0.106 0.000 3.928 182 I HA 0.217 4.387 4.170 0.000 0.000 0.335 182 I C 0.367 176.592 176.117 0.181 0.000 1.325 182 I CA -0.417 60.967 61.300 0.140 0.000 1.107 182 I CB -0.173 37.910 38.000 0.139 0.000 1.014 182 I HN -0.257 nan 8.210 nan 0.000 0.400 183 E N 2.555 122.887 120.200 0.219 0.000 2.480 183 E HA 0.154 4.504 4.350 0.000 0.000 0.258 183 E C 1.359 178.084 176.600 0.207 0.000 0.984 183 E CA 1.045 57.626 56.400 0.301 0.000 0.930 183 E CB 0.154 30.097 29.700 0.405 0.000 0.936 183 E HN 0.606 nan 8.360 nan 0.000 0.466 184 G N 4.384 113.300 108.800 0.193 0.000 2.168 184 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 184 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 184 G C 0.654 175.648 174.900 0.157 0.000 0.977 184 G CA 0.738 45.935 45.100 0.162 0.000 0.659 184 G HN 0.641 nan 8.290 nan 0.000 0.533 185 K N -1.226 119.272 120.400 0.164 0.000 2.360 185 K HA 0.292 4.612 4.320 0.000 0.000 0.196 185 K C 1.010 177.703 176.600 0.156 0.000 1.049 185 K CA 0.193 56.565 56.287 0.141 0.000 1.049 185 K CB 0.819 33.391 32.500 0.120 0.000 0.881 185 K HN 0.302 nan 8.250 nan 0.000 0.542 186 C N 2.961 122.389 119.300 0.213 0.000 2.415 186 C HA 0.236 4.696 4.460 0.000 0.000 0.369 186 C C 0.065 175.224 174.990 0.283 0.000 1.279 186 C CA -0.752 58.413 59.018 0.246 0.000 1.886 186 C CB -0.488 27.435 27.740 0.306 0.000 2.468 186 C HN 0.304 nan 8.230 nan 0.000 0.553 187 K N 6.071 126.564 120.400 0.155 0.000 2.326 187 K HA 0.070 4.390 4.320 0.000 0.000 0.275 187 K C 1.377 178.013 176.600 0.060 0.000 1.018 187 K CA -0.197 56.133 56.287 0.072 0.000 0.962 187 K CB 0.506 32.977 32.500 -0.048 0.000 0.953 187 K HN 0.953 nan 8.250 nan 0.000 0.475 188 W N 4.592 125.781 121.300 -0.186 0.000 2.321 188 W HA -0.228 4.432 4.660 0.000 0.000 0.306 188 W C 0.551 177.091 176.519 0.034 0.000 1.217 188 W CA 1.798 58.955 57.345 -0.313 0.000 1.257 188 W CB -0.590 28.525 29.460 -0.575 0.000 1.145 188 W HN 0.622 nan 8.180 nan 0.000 0.509 189 D N 0.414 120.008 120.400 -1.344 0.000 2.325 189 D HA -0.000 4.640 4.640 0.000 0.000 0.234 189 D C 1.281 177.318 176.300 -0.439 0.000 1.122 189 D CA 0.314 53.620 54.000 -1.156 0.000 0.850 189 D CB -0.154 39.728 40.800 -1.529 0.000 0.921 189 D HN 0.050 nan 8.370 nan 0.000 0.513 190 S N -0.386 115.198 115.700 -0.194 0.000 2.528 190 S HA 0.158 4.628 4.470 0.000 0.000 0.219 190 S C 0.956 175.577 174.600 0.035 0.000 0.985 190 S CA -0.324 57.835 58.200 -0.069 0.000 0.914 190 S CB 0.118 63.316 63.200 -0.004 0.000 0.776 190 S HN 0.306 nan 8.310 nan 0.000 0.526 191 L N 1.919 123.226 121.223 0.141 0.000 2.349 191 L HA 0.279 4.619 4.340 0.000 0.000 0.275 191 L C 1.238 178.208 176.870 0.167 0.000 1.115 191 L CA -0.487 54.483 54.840 0.216 0.000 0.820 191 L CB 0.891 43.136 42.059 0.310 0.000 1.135 191 L HN 0.035 nan 8.230 nan 0.000 0.445 192 V N -0.693 119.316 119.914 0.158 0.000 3.455 192 V HA 0.643 4.763 4.120 0.000 0.000 0.250 192 V C 0.565 176.645 176.094 -0.023 0.000 1.230 192 V CA 0.525 62.880 62.300 0.091 0.000 1.105 192 V CB 0.240 32.133 31.823 0.117 0.000 0.850 192 V HN 0.798 nan 8.190 nan 0.000 0.461 193 A N -0.756 122.064 122.820 -0.001 0.000 2.586 193 A HA 0.849 5.169 4.320 0.000 0.000 0.291 193 A C -0.434 177.136 177.584 -0.022 0.000 1.062 193 A CA -0.019 51.865 52.037 -0.254 0.000 0.666 193 A CB 0.902 19.892 19.000 -0.016 0.000 1.281 193 A HN 1.131 nan 8.150 nan 0.000 0.421 194 G N -0.693 108.044 108.800 -0.105 0.000 2.571 194 G HA2 0.662 4.622 3.960 0.000 0.000 0.304 194 G HA3 0.662 4.622 3.960 0.000 0.000 0.304 194 G C -1.498 173.352 174.900 -0.084 0.000 1.314 194 G CA -0.548 44.619 45.100 0.111 0.000 0.975 194 G HN 1.292 nan 8.290 nan 0.000 0.485 195 V N 0.341 120.207 119.914 -0.081 0.000 2.588 195 V HA 0.774 4.894 4.120 0.000 0.000 0.304 195 V C 0.561 176.593 176.094 -0.103 0.000 1.042 195 V CA -0.626 61.561 62.300 -0.187 0.000 0.877 195 V CB 1.918 33.688 31.823 -0.089 0.000 0.996 195 V HN 1.032 nan 8.190 nan 0.000 0.425 196 G N 4.434 113.135 108.800 -0.166 0.000 2.347 196 G HA2 0.630 4.590 3.960 0.000 0.000 0.314 196 G HA3 0.630 4.590 3.960 0.000 0.000 0.314 196 G C -0.729 174.216 174.900 0.076 0.000 1.126 196 G CA -0.482 44.667 45.100 0.083 0.000 0.929 196 G HN 0.610 nan 8.290 nan 0.000 0.441 197 L N 3.285 124.576 121.223 0.113 0.000 2.265 197 L HA 0.460 4.801 4.340 0.000 0.000 0.288 197 L C -0.106 176.840 176.870 0.127 0.000 1.058 197 L CA -0.747 54.184 54.840 0.153 0.000 0.809 197 L CB 1.123 43.336 42.059 0.257 0.000 1.179 197 L HN 0.206 nan 8.230 nan 0.000 0.429 198 K N 1.718 122.164 120.400 0.078 0.000 2.316 198 K HA 0.362 4.682 4.320 0.000 0.000 0.251 198 K C 0.677 177.248 176.600 -0.048 0.000 0.934 198 K CA -0.665 55.639 56.287 0.028 0.000 0.802 198 K CB 2.019 34.543 32.500 0.040 0.000 1.171 198 K HN 0.399 nan 8.250 nan 0.000 0.426 199 T N 0.254 114.761 114.554 -0.078 0.000 2.803 199 T HA -0.099 4.251 4.350 0.000 0.000 0.269 199 T C 0.856 175.502 174.700 -0.090 0.000 1.052 199 T CA 1.486 63.505 62.100 -0.135 0.000 1.136 199 T CB -0.008 68.800 68.868 -0.100 0.000 0.864 199 T HN 0.796 nan 8.240 nan 0.000 0.467 200 S N -1.143 114.530 115.700 -0.044 0.000 2.636 200 S HA 0.475 4.945 4.470 0.000 0.000 0.268 200 S C -0.699 173.898 174.600 -0.006 0.000 1.159 200 S CA -0.973 57.211 58.200 -0.026 0.000 0.815 200 S CB 0.717 63.902 63.200 -0.024 0.000 1.130 200 S HN 0.083 nan 8.310 nan 0.000 0.471 201 L N 0.761 121.984 121.223 -0.001 0.000 2.851 201 L HA 0.375 4.715 4.340 0.000 0.000 0.237 201 L C 1.116 177.991 176.870 0.009 0.000 1.257 201 L CA -0.362 54.484 54.840 0.009 0.000 1.061 201 L CB -0.318 41.745 42.059 0.008 0.000 1.372 201 L HN 0.627 nan 8.230 nan 0.000 0.493 202 R N 1.258 121.762 120.500 0.006 0.000 2.638 202 R HA -0.035 4.305 4.340 0.000 0.000 0.268 202 R C -1.291 175.016 176.300 0.012 0.000 1.006 202 R CA -0.926 55.178 56.100 0.006 0.000 1.088 202 R CB 0.703 31.005 30.300 0.004 0.000 0.950 202 R HN -0.074 nan 8.270 nan 0.000 0.419 203 P HA -0.333 nan 4.420 nan 0.000 0.224 203 P C 0.499 177.810 177.300 0.019 0.000 1.153 203 P CA 2.186 65.294 63.100 0.013 0.000 0.947 203 P CB -0.021 31.684 31.700 0.009 0.000 0.790 204 D N -0.777 119.633 120.400 0.017 0.000 2.144 204 D HA -0.200 4.440 4.640 0.000 0.000 0.199 204 D C 1.781 178.101 176.300 0.032 0.000 0.984 204 D CA 1.485 55.498 54.000 0.021 0.000 0.834 204 D CB -0.873 39.937 40.800 0.016 0.000 0.955 204 D HN 0.225 nan 8.370 nan 0.000 0.465 205 R N -0.106 120.413 120.500 0.032 0.000 2.119 205 R HA 0.112 4.452 4.340 0.000 0.000 0.222 205 R C 2.683 179.016 176.300 0.056 0.000 1.088 205 R CA 0.620 56.746 56.100 0.043 0.000 0.984 205 R CB -0.109 30.210 30.300 0.031 0.000 0.884 205 R HN 0.138 nan 8.270 nan 0.000 0.447 206 R N 0.589 121.117 120.500 0.045 0.000 2.073 206 R HA -0.088 4.252 4.340 0.000 0.000 0.229 206 R C 2.044 178.384 176.300 0.066 0.000 1.120 206 R CA 0.974 57.105 56.100 0.051 0.000 0.967 206 R CB -0.151 30.170 30.300 0.034 0.000 0.862 206 R HN 0.097 nan 8.270 nan 0.000 0.436 207 L N 1.406 122.664 121.223 0.058 0.000 2.083 207 L HA -0.156 4.184 4.340 0.000 0.000 0.209 207 L C 1.965 178.894 176.870 0.099 0.000 1.083 207 L CA 1.719 56.598 54.840 0.065 0.000 0.752 207 L CB -0.285 41.798 42.059 0.039 0.000 0.899 207 L HN 0.208 nan 8.230 nan 0.000 0.433 208 Q N -0.926 118.933 119.800 0.098 0.000 2.124 208 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 208 Q C 2.256 178.348 176.000 0.153 0.000 0.977 208 Q CA 1.732 57.610 55.803 0.126 0.000 0.850 208 Q CB -0.247 28.555 28.738 0.107 0.000 0.901 208 Q HN 0.525 nan 8.270 nan 0.000 0.429 209 L N -0.309 121.011 121.223 0.163 0.000 2.027 209 L HA -0.177 4.163 4.340 0.000 0.000 0.206 209 L C 2.352 179.344 176.870 0.205 0.000 1.074 209 L CA 0.787 55.775 54.840 0.247 0.000 0.745 209 L CB -0.517 41.669 42.059 0.210 0.000 0.898 209 L HN 0.102 nan 8.230 nan 0.000 0.433 210 V N -0.517 119.482 119.914 0.142 0.000 2.287 210 V HA -0.349 3.772 4.120 0.000 0.000 0.248 210 V C 2.486 178.632 176.094 0.087 0.000 1.053 210 V CA 2.269 64.634 62.300 0.108 0.000 1.027 210 V CB -0.732 31.147 31.823 0.093 0.000 0.646 210 V HN 0.505 nan 8.190 nan 0.000 0.447 211 H N 0.237 119.315 119.070 0.013 0.000 2.357 211 H HA -0.153 4.404 4.556 0.000 0.000 0.301 211 H C 2.298 177.593 175.328 -0.054 0.000 1.082 211 H CA 2.147 58.192 56.048 -0.006 0.000 1.342 211 H CB -0.040 29.726 29.762 0.007 0.000 1.389 211 H HN 0.568 nan 8.280 nan 0.000 0.511 212 E N -0.564 119.534 120.200 -0.170 0.000 2.110 212 E HA -0.120 4.230 4.350 0.000 0.000 0.193 212 E C 2.429 178.657 176.600 -0.620 0.000 0.988 212 E CA 1.131 57.324 56.400 -0.346 0.000 0.804 212 E CB -0.521 29.060 29.700 -0.198 0.000 0.745 212 E HN 0.610 nan 8.360 nan 0.000 0.458 213 G N 0.802 109.201 108.800 -0.668 0.000 2.422 213 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 213 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 213 G C 1.571 176.355 174.900 -0.193 0.000 1.146 213 G CA 0.738 45.478 45.100 -0.600 0.000 0.769 213 G HN 0.205 nan 8.290 nan 0.000 0.547 214 N N 0.440 119.060 118.700 -0.133 0.000 2.142 214 N HA -0.062 4.678 4.740 0.000 0.000 0.186 214 N C 2.182 177.646 175.510 -0.076 0.000 1.023 214 N CA 0.692 53.730 53.050 -0.020 0.000 0.852 214 N CB -0.091 38.396 38.487 0.001 0.000 0.998 214 N HN 0.136 nan 8.380 nan 0.000 0.424 215 I N 1.598 122.022 120.570 -0.244 0.000 2.142 215 I HA -0.201 3.970 4.170 0.000 0.000 0.240 215 I C 2.319 178.390 176.117 -0.077 0.000 1.078 215 I CA 0.922 62.098 61.300 -0.207 0.000 1.343 215 I CB -0.979 36.835 38.000 -0.309 0.000 1.046 215 I HN 0.098 nan 8.210 nan 0.000 0.405 216 L N 0.084 121.280 121.223 -0.045 0.000 2.044 216 L HA -0.173 4.167 4.340 0.000 0.000 0.205 216 L C 2.560 179.610 176.870 0.300 0.000 1.075 216 L CA 1.219 56.143 54.840 0.140 0.000 0.747 216 L CB -0.567 41.592 42.059 0.166 0.000 0.903 216 L HN 0.166 nan 8.230 nan 0.000 0.435 217 K N 0.087 120.658 120.400 0.285 0.000 2.097 217 K HA -0.142 4.178 4.320 0.000 0.000 0.206 217 K C 2.373 179.016 176.600 0.072 0.000 1.049 217 K CA 1.727 58.236 56.287 0.370 0.000 0.933 217 K CB -0.157 32.578 32.500 0.391 0.000 0.717 217 K HN 0.380 nan 8.250 nan 0.000 0.442 218 S N 1.318 116.890 115.700 -0.213 0.000 2.402 218 S HA -0.132 4.338 4.470 0.000 0.000 0.229 218 S C 2.015 176.494 174.600 -0.201 0.000 1.021 218 S CA 0.712 58.567 58.200 -0.575 0.000 0.974 218 S CB -0.371 62.590 63.200 -0.399 0.000 0.800 218 S HN 0.180 nan 8.310 nan 0.000 0.484 219 L N 0.517 121.685 121.223 -0.091 0.000 2.046 219 L HA 0.143 4.483 4.340 0.000 0.000 0.208 219 L C 2.086 178.865 176.870 -0.152 0.000 1.077 219 L CA 1.698 56.458 54.840 -0.134 0.000 0.747 219 L CB -0.788 41.172 42.059 -0.164 0.000 0.896 219 L HN 0.278 nan 8.230 nan 0.000 0.432 220 F N -0.599 119.359 119.950 0.012 0.000 2.259 220 F HA -0.058 4.469 4.527 0.000 0.000 0.298 220 F C 2.434 178.307 175.800 0.121 0.000 1.088 220 F CA 1.001 59.063 58.000 0.103 0.000 1.358 220 F CB -0.797 38.266 39.000 0.106 0.000 1.040 220 F HN 0.171 nan 8.300 nan 0.000 0.505 221 A N -0.850 122.084 122.820 0.190 0.000 1.930 221 A HA -0.239 4.082 4.320 0.000 0.000 0.217 221 A C 2.240 179.847 177.584 0.037 0.000 1.175 221 A CA 1.764 53.871 52.037 0.116 0.000 0.627 221 A CB -1.103 17.904 19.000 0.011 0.000 0.815 221 A HN 0.512 nan 8.150 nan 0.000 0.443 222 H N 0.161 119.179 119.070 -0.087 0.000 2.357 222 H HA -0.024 4.532 4.556 0.000 0.000 0.301 222 H C 1.865 177.088 175.328 -0.174 0.000 1.082 222 H CA 1.784 57.760 56.048 -0.120 0.000 1.342 222 H CB -0.209 29.465 29.762 -0.146 0.000 1.389 222 H HN 0.418 nan 8.280 nan 0.000 0.511 223 L N 0.615 121.737 121.223 -0.168 0.000 2.083 223 L HA -0.175 4.165 4.340 0.000 0.000 0.209 223 L C 2.767 179.305 176.870 -0.552 0.000 1.083 223 L CA 1.220 55.799 54.840 -0.436 0.000 0.752 223 L CB -0.258 41.477 42.059 -0.539 0.000 0.899 223 L HN 0.229 nan 8.230 nan 0.000 0.433 224 K N -0.765 119.500 120.400 -0.226 0.000 2.097 224 K HA -0.159 4.161 4.320 0.000 0.000 0.206 224 K C 2.171 178.712 176.600 -0.097 0.000 1.049 224 K CA 1.132 57.404 56.287 -0.026 0.000 0.933 224 K CB -0.071 32.516 32.500 0.145 0.000 0.717 224 K HN 0.189 nan 8.250 nan 0.000 0.442 225 M N 0.624 120.132 119.600 -0.154 0.000 2.077 225 M HA -0.094 4.386 4.480 0.000 0.000 0.261 225 M C 1.994 178.253 176.300 -0.068 0.000 1.070 225 M CA 1.516 56.759 55.300 -0.095 0.000 1.125 225 M CB -0.761 31.750 32.600 -0.149 0.000 1.339 225 M HN 0.042 nan 8.290 nan 0.000 0.409 226 R N -0.311 120.006 120.500 -0.306 0.000 2.096 226 R HA -0.166 4.174 4.340 0.000 0.000 0.240 226 R C 1.947 178.065 176.300 -0.302 0.000 1.139 226 R CA 1.692 57.569 56.100 -0.371 0.000 0.952 226 R CB -1.225 28.727 30.300 -0.580 0.000 0.854 226 R HN 0.484 nan 8.270 nan 0.000 0.436 227 Y N -1.762 118.390 120.300 -0.247 0.000 2.511 227 Y HA 0.027 4.577 4.550 0.000 0.000 0.279 227 Y C 0.529 176.525 175.900 0.161 0.000 1.157 227 Y CA -0.361 57.679 58.100 -0.101 0.000 1.300 227 Y CB 0.201 38.517 38.460 -0.239 0.000 1.052 227 Y HN 0.180 nan 8.280 nan 0.000 0.529 228 W N 2.493 123.823 121.300 0.050 0.000 6.199 228 W HA -0.281 4.379 4.660 0.000 0.000 0.416 228 W C -0.959 175.645 176.519 0.142 0.000 1.636 228 W CA 0.751 58.136 57.345 0.067 0.000 1.040 228 W CB -1.155 28.326 29.460 0.035 0.000 2.854 228 W HN 0.218 nan 8.180 nan 0.000 1.467 229 N N 2.624 121.371 118.700 0.077 0.000 2.682 229 N HA 0.288 5.028 4.740 0.000 0.000 0.252 229 N C -0.961 174.565 175.510 0.027 0.000 1.081 229 N CA -1.651 51.479 53.050 0.133 0.000 0.844 229 N CB 1.057 39.785 38.487 0.401 0.000 1.167 229 N HN -0.050 nan 8.380 nan 0.000 0.523 230 P HA -0.051 nan 4.420 nan 0.000 0.225 230 P C 0.473 177.762 177.300 -0.017 0.000 1.156 230 P CA 0.763 63.791 63.100 -0.119 0.000 0.787 230 P CB 0.568 32.148 31.700 -0.201 0.000 0.802 231 K N -0.107 120.295 120.400 0.003 0.000 2.459 231 K HA 0.198 4.518 4.320 0.000 0.000 0.193 231 K C 1.229 177.835 176.600 0.010 0.000 1.030 231 K CA -0.061 56.231 56.287 0.008 0.000 1.026 231 K CB -0.432 32.069 32.500 0.002 0.000 0.809 231 K HN 0.075 nan 8.250 nan 0.000 0.504 232 A N 1.929 124.770 122.820 0.034 0.000 2.462 232 A HA 0.132 4.453 4.320 0.000 0.000 0.243 232 A C -0.272 177.340 177.584 0.047 0.000 1.076 232 A CA 0.132 52.149 52.037 -0.034 0.000 0.773 232 A CB 0.218 19.175 19.000 -0.072 0.000 1.010 232 A HN 0.196 nan 8.150 nan 0.000 0.493 233 E N 0.109 120.318 120.200 0.015 0.000 2.272 233 E HA 0.534 4.884 4.350 0.000 0.000 0.269 233 E C -1.934 174.718 176.600 0.087 0.000 0.877 233 E CA -0.350 56.088 56.400 0.063 0.000 0.755 233 E CB 2.223 31.939 29.700 0.026 0.000 1.192 233 E HN 0.536 nan 8.360 nan 0.000 0.422 234 F N 3.176 123.078 119.950 -0.078 0.000 2.562 234 F HA 0.400 4.927 4.527 0.000 0.000 0.319 234 F C -1.200 174.532 175.800 -0.112 0.000 1.154 234 F CA -0.733 57.147 58.000 -0.200 0.000 0.931 234 F CB 0.896 39.592 39.000 -0.507 0.000 1.198 234 F HN 0.109 nan 8.300 nan 0.000 0.444 235 K N 5.557 125.466 120.400 -0.819 0.000 2.156 235 K HA 0.318 4.638 4.320 0.000 0.000 0.254 235 K C -1.846 174.153 176.600 -1.001 0.000 0.950 235 K CA -0.761 55.096 56.287 -0.717 0.000 0.849 235 K CB 2.590 34.807 32.500 -0.471 0.000 1.100 235 K HN 0.788 nan 8.250 nan 0.000 0.434 236 Y N 1.779 121.555 120.300 -0.873 0.000 2.376 236 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 236 Y C -1.400 174.133 175.900 -0.612 0.000 0.965 236 Y CA -0.694 57.056 58.100 -0.584 0.000 1.078 236 Y CB 1.130 39.450 38.460 -0.234 0.000 1.193 236 Y HN 0.503 nan 8.280 nan 0.000 0.452 237 Y N 2.764 122.607 120.300 -0.763 0.000 2.602 237 Y HA 0.769 5.319 4.550 0.000 0.000 0.342 237 Y C 0.354 175.941 175.900 -0.521 0.000 1.029 237 Y CA -1.112 56.727 58.100 -0.435 0.000 1.080 237 Y CB 2.310 40.733 38.460 -0.061 0.000 1.284 237 Y HN 0.747 nan 8.280 nan 0.000 0.485 238 G N -0.054 108.738 108.800 -0.013 0.000 2.482 238 G HA2 0.701 4.661 3.960 0.000 0.000 0.317 238 G HA3 0.701 4.661 3.960 0.000 0.000 0.317 238 G C -1.741 173.243 174.900 0.140 0.000 1.241 238 G CA -0.957 44.149 45.100 0.011 0.000 0.967 238 G HN 0.783 nan 8.290 nan 0.000 0.482 239 A N 0.843 123.738 122.820 0.125 0.000 2.385 239 A HA 0.752 5.072 4.320 0.000 0.000 0.290 239 A C -0.222 177.423 177.584 0.101 0.000 1.094 239 A CA -0.470 51.663 52.037 0.160 0.000 0.729 239 A CB 1.660 20.741 19.000 0.135 0.000 1.194 239 A HN 1.113 nan 8.150 nan 0.000 0.442 240 S N 1.093 116.837 115.700 0.074 0.000 2.608 240 S HA 0.495 4.965 4.470 0.000 0.000 0.291 240 S C 0.920 175.520 174.600 -0.000 0.000 1.146 240 S CA -0.169 58.046 58.200 0.025 0.000 1.043 240 S CB 1.324 64.532 63.200 0.013 0.000 1.037 240 S HN 0.669 nan 8.310 nan 0.000 0.520 241 S N 2.113 117.773 115.700 -0.066 0.000 2.593 241 S HA 0.210 4.680 4.470 0.000 0.000 0.217 241 S C 0.067 174.627 174.600 -0.067 0.000 0.966 241 S CA 0.033 58.167 58.200 -0.111 0.000 0.914 241 S CB -0.084 62.954 63.200 -0.270 0.000 0.776 241 S HN 0.627 nan 8.310 nan 0.000 0.523 242 E N 1.256 121.432 120.200 -0.040 0.000 2.263 242 E HA 0.437 4.787 4.350 0.000 0.000 0.264 242 E C -2.828 173.766 176.600 -0.010 0.000 0.923 242 E CA -2.715 53.670 56.400 -0.025 0.000 0.802 242 E CB 0.551 30.236 29.700 -0.024 0.000 1.228 242 E HN -0.068 nan 8.360 nan 0.000 0.417 243 P HA 0.007 nan 4.420 nan 0.000 0.268 243 P C -0.590 176.708 177.300 -0.003 0.000 1.208 243 P CA -0.044 63.055 63.100 -0.001 0.000 0.777 243 P CB 0.484 32.183 31.700 -0.001 0.000 0.875 244 V N 2.211 122.122 119.914 -0.004 0.000 2.370 244 V HA 0.228 4.348 4.120 0.000 0.000 0.279 244 V C 0.596 176.683 176.094 -0.012 0.000 1.029 244 V CA -0.335 61.959 62.300 -0.010 0.000 0.870 244 V CB 0.889 32.700 31.823 -0.019 0.000 0.984 244 V HN 0.664 nan 8.190 nan 0.000 0.451 245 S N 4.620 120.314 115.700 -0.010 0.000 2.603 245 S HA 0.281 4.751 4.470 0.000 0.000 0.268 245 S C 1.011 175.604 174.600 -0.012 0.000 1.317 245 S CA -0.476 57.718 58.200 -0.009 0.000 1.012 245 S CB 1.180 64.377 63.200 -0.006 0.000 0.926 245 S HN 0.651 nan 8.310 nan 0.000 0.539 246 K N 0.888 121.281 120.400 -0.011 0.000 2.147 246 K HA -0.091 4.229 4.320 0.000 0.000 0.205 246 K C 2.211 178.804 176.600 -0.011 0.000 1.049 246 K CA 1.302 57.581 56.287 -0.013 0.000 0.936 246 K CB -0.970 31.524 32.500 -0.011 0.000 0.722 246 K HN 0.805 nan 8.250 nan 0.000 0.446 247 A N 1.748 124.563 122.820 -0.008 0.000 1.883 247 A HA -0.194 4.126 4.320 0.000 0.000 0.217 247 A C 1.762 179.343 177.584 -0.006 0.000 1.186 247 A CA 1.978 54.012 52.037 -0.006 0.000 0.624 247 A CB -0.430 18.567 19.000 -0.004 0.000 0.822 247 A HN 0.306 nan 8.150 nan 0.000 0.444 248 D N -0.619 119.777 120.400 -0.006 0.000 2.144 248 D HA -0.112 4.528 4.640 0.000 0.000 0.200 248 D C 1.578 177.871 176.300 -0.011 0.000 0.978 248 D CA 1.573 55.570 54.000 -0.005 0.000 0.833 248 D CB -0.460 40.338 40.800 -0.004 0.000 0.961 248 D HN 0.577 nan 8.370 nan 0.000 0.470 249 D N 0.418 120.807 120.400 -0.019 0.000 2.117 249 D HA -0.148 4.492 4.640 0.000 0.000 0.197 249 D C 1.408 177.694 176.300 -0.024 0.000 0.987 249 D CA 1.075 55.057 54.000 -0.029 0.000 0.829 249 D CB 0.214 40.993 40.800 -0.036 0.000 0.961 249 D HN -0.075 nan 8.370 nan 0.000 0.460 250 D N -0.216 120.174 120.400 -0.017 0.000 2.092 250 D HA -0.152 4.488 4.640 0.000 0.000 0.193 250 D C 2.010 178.305 176.300 -0.009 0.000 0.994 250 D CA 1.509 55.501 54.000 -0.013 0.000 0.828 250 D CB -0.622 40.172 40.800 -0.009 0.000 0.963 250 D HN 0.302 nan 8.370 nan 0.000 0.450 251 A N 0.434 123.251 122.820 -0.004 0.000 1.972 251 A HA -0.093 4.227 4.320 0.000 0.000 0.219 251 A C 2.059 179.646 177.584 0.005 0.000 1.169 251 A CA 0.764 52.803 52.037 0.002 0.000 0.635 251 A CB -0.638 18.365 19.000 0.006 0.000 0.810 251 A HN 0.262 nan 8.150 nan 0.000 0.446 252 L N -0.520 120.702 121.223 -0.000 0.000 2.682 252 L HA 0.030 4.370 4.340 0.000 0.000 0.240 252 L C 1.651 178.516 176.870 -0.009 0.000 1.178 252 L CA 0.167 55.008 54.840 0.002 0.000 0.970 252 L CB -0.223 41.832 42.059 -0.006 0.000 1.179 252 L HN 0.506 nan 8.230 nan 0.000 0.435 253 Q N -1.135 118.660 119.800 -0.010 0.000 2.247 253 Q HA 0.057 4.397 4.340 0.000 0.000 0.211 253 Q C 0.856 176.850 176.000 -0.010 0.000 0.861 253 Q CA -0.163 55.631 55.803 -0.015 0.000 0.949 253 Q CB 0.844 29.572 28.738 -0.018 0.000 1.115 253 Q HN 0.259 nan 8.270 nan 0.000 0.507 254 T N 0.842 115.396 114.554 -0.001 0.000 2.905 254 T HA 0.135 4.485 4.350 0.000 0.000 0.299 254 T C 0.060 174.758 174.700 -0.003 0.000 1.024 254 T CA -0.192 61.909 62.100 0.003 0.000 1.151 254 T CB 0.404 69.281 68.868 0.015 0.000 0.987 254 T HN 0.265 nan 8.240 nan 0.000 0.535 255 A N 4.488 127.300 122.820 -0.012 0.000 2.440 255 A HA 0.604 4.925 4.320 0.000 0.000 0.251 255 A C 0.894 178.457 177.584 -0.035 0.000 1.089 255 A CA -0.157 51.862 52.037 -0.030 0.000 0.779 255 A CB -0.125 18.853 19.000 -0.037 0.000 1.022 255 A HN 1.352 nan 8.150 nan 0.000 0.492 256 A N 2.683 125.464 122.820 -0.066 0.000 2.545 256 A HA 0.370 4.690 4.320 0.000 0.000 0.253 256 A C 1.619 179.129 177.584 -0.122 0.000 1.074 256 A CA 0.463 52.454 52.037 -0.076 0.000 0.760 256 A CB -0.536 18.369 19.000 -0.157 0.000 1.005 256 A HN 1.658 nan 8.150 nan 0.000 0.506 257 T N 0.398 114.947 114.554 -0.008 0.000 2.803 257 T HA -0.262 4.088 4.350 0.000 0.000 0.269 257 T C 1.488 176.193 174.700 0.008 0.000 1.052 257 T CA 1.886 63.992 62.100 0.010 0.000 1.136 257 T CB -0.683 68.221 68.868 0.061 0.000 0.864 257 T HN 0.910 nan 8.240 nan 0.000 0.467 258 H N 1.181 120.270 119.070 0.033 0.000 2.546 258 H HA 0.053 4.609 4.556 0.000 0.000 0.277 258 H C 1.812 177.161 175.328 0.034 0.000 1.004 258 H CA 1.388 57.458 56.048 0.036 0.000 1.231 258 H CB -0.840 28.950 29.762 0.046 0.000 1.382 258 H HN 0.634 nan 8.280 nan 0.000 0.580 259 T N -0.633 113.673 114.554 -0.413 0.000 3.107 259 T HA 0.129 4.479 4.350 0.000 0.000 0.249 259 T C 1.615 176.254 174.700 -0.103 0.000 1.096 259 T CA 0.117 62.063 62.100 -0.258 0.000 1.012 259 T CB -0.710 67.971 68.868 -0.312 0.000 0.977 259 T HN 0.583 nan 8.240 nan 0.000 0.527 260 I N -0.801 119.729 120.570 -0.067 0.000 3.941 260 I HA 0.383 4.553 4.170 0.000 0.000 0.335 260 I C 1.314 177.427 176.117 -0.007 0.000 1.402 260 I CA -0.525 60.757 61.300 -0.031 0.000 1.112 260 I CB 0.399 38.384 38.000 -0.025 0.000 1.043 260 I HN 0.124 nan 8.210 nan 0.000 0.395 261 V N -2.343 117.574 119.914 0.006 0.000 3.643 261 V HA 0.328 4.448 4.120 0.000 0.000 0.280 261 V C 0.487 176.593 176.094 0.021 0.000 1.351 261 V CA -0.009 62.302 62.300 0.018 0.000 1.073 261 V CB -0.756 31.086 31.823 0.031 0.000 0.863 261 V HN 0.554 nan 8.190 nan 0.000 0.436 262 N N -0.369 118.343 118.700 0.019 0.000 2.461 262 N HA 0.338 5.078 4.740 0.000 0.000 0.284 262 N C 0.330 175.848 175.510 0.013 0.000 1.049 262 N CA -0.239 52.825 53.050 0.022 0.000 0.889 262 N CB 2.561 41.068 38.487 0.033 0.000 1.365 262 N HN -0.062 nan 8.380 nan 0.000 0.499 263 V N 3.878 123.799 119.914 0.012 0.000 2.720 263 V HA -0.137 3.983 4.120 0.000 0.000 0.256 263 V C 1.259 177.358 176.094 0.008 0.000 1.082 263 V CA 1.523 63.828 62.300 0.008 0.000 1.101 263 V CB -0.523 31.306 31.823 0.010 0.000 0.693 263 V HN 0.711 nan 8.190 nan 0.000 0.479 264 N N 0.625 119.333 118.700 0.012 0.000 2.463 264 N HA 0.014 4.754 4.740 0.000 0.000 0.181 264 N C 0.788 176.301 175.510 0.005 0.000 1.078 264 N CA 0.789 53.846 53.050 0.010 0.000 0.902 264 N CB 0.006 38.502 38.487 0.014 0.000 0.970 264 N HN 0.669 nan 8.380 nan 0.000 0.451 265 S N 0.455 116.159 115.700 0.007 0.000 2.537 265 S HA 0.250 4.720 4.470 0.000 0.000 0.275 265 S C 0.524 175.122 174.600 -0.003 0.000 1.272 265 S CA -0.880 57.324 58.200 0.008 0.000 1.050 265 S CB 1.196 64.407 63.200 0.019 0.000 0.961 265 S HN 0.236 nan 8.310 nan 0.000 0.496 266 T N 1.039 115.594 114.554 0.000 0.000 2.916 266 T HA 0.313 4.663 4.350 0.000 0.000 0.303 266 T C -2.191 172.497 174.700 -0.020 0.000 1.025 266 T CA -1.330 60.767 62.100 -0.006 0.000 1.142 266 T CB -0.232 68.637 68.868 0.002 0.000 0.947 266 T HN 0.616 nan 8.240 nan 0.000 0.544 267 P HA 0.214 nan 4.420 nan 0.000 0.268 267 P C -0.553 176.724 177.300 -0.039 0.000 1.204 267 P CA -0.075 63.003 63.100 -0.037 0.000 0.768 267 P CB 0.462 32.145 31.700 -0.028 0.000 0.842 268 E N 1.847 122.012 120.200 -0.057 0.000 2.392 268 E HA 0.457 4.807 4.350 0.000 0.000 0.279 268 E C -0.870 175.699 176.600 -0.052 0.000 0.964 268 E CA -1.256 55.116 56.400 -0.047 0.000 0.777 268 E CB 1.448 31.129 29.700 -0.031 0.000 1.249 268 E HN 0.256 nan 8.360 nan 0.000 0.449 269 R N 0.614 121.090 120.500 -0.040 0.000 2.615 269 R HA 0.402 4.742 4.340 0.000 0.000 0.270 269 R C 0.921 177.216 176.300 -0.009 0.000 1.081 269 R CA 0.359 56.442 56.100 -0.028 0.000 1.154 269 R CB 0.664 30.944 30.300 -0.033 0.000 1.063 269 R HN 0.750 nan 8.270 nan 0.000 0.519 270 A N 1.758 124.586 122.820 0.014 0.000 1.969 270 A HA -0.001 4.319 4.320 0.000 0.000 0.218 270 A C 0.668 178.304 177.584 0.086 0.000 1.169 270 A CA 0.890 52.955 52.037 0.047 0.000 0.635 270 A CB 0.319 19.347 19.000 0.047 0.000 0.810 270 A HN 0.322 nan 8.150 nan 0.000 0.445 271 V N 1.026 120.981 119.914 0.068 0.000 2.376 271 V HA 0.171 4.291 4.120 0.000 0.000 0.287 271 V C -0.098 175.952 176.094 -0.073 0.000 1.015 271 V CA -0.679 61.666 62.300 0.076 0.000 0.834 271 V CB 1.359 33.243 31.823 0.101 0.000 1.001 271 V HN 0.401 nan 8.190 nan 0.000 0.428 272 D N 2.232 122.494 120.400 -0.230 0.000 2.182 272 D HA -0.072 4.568 4.640 0.000 0.000 0.201 272 D C 0.410 176.626 176.300 -0.140 0.000 0.986 272 D CA 1.677 55.517 54.000 -0.267 0.000 0.847 272 D CB 0.541 41.014 40.800 -0.544 0.000 0.942 272 D HN 0.643 nan 8.370 nan 0.000 0.467 273 D N -1.377 118.965 120.400 -0.096 0.000 2.694 273 D HA 0.271 4.911 4.640 0.000 0.000 0.260 273 D C -1.804 174.358 176.300 -0.229 0.000 1.250 273 D CA -0.694 53.229 54.000 -0.129 0.000 0.763 273 D CB 1.799 42.512 40.800 -0.146 0.000 1.311 273 D HN -0.162 nan 8.370 nan 0.000 0.420 274 I N 1.742 122.069 120.570 -0.406 0.000 2.509 274 I HA 0.645 4.815 4.170 0.000 0.000 0.293 274 I C -1.594 174.215 176.117 -0.513 0.000 1.020 274 I CA -0.367 60.745 61.300 -0.312 0.000 1.088 274 I CB 0.980 38.900 38.000 -0.133 0.000 1.267 274 I HN 0.222 nan 8.210 nan 0.000 0.430 275 F N 4.310 124.248 119.950 -0.021 0.000 2.556 275 F HA 0.653 5.180 4.527 0.000 0.000 0.327 275 F C 0.366 176.146 175.800 -0.032 0.000 1.059 275 F CA -0.719 57.255 58.000 -0.044 0.000 0.953 275 F CB 2.001 40.951 39.000 -0.084 0.000 1.227 275 F HN 0.372 nan 8.300 nan 0.000 0.478 276 S N 2.329 118.131 115.700 0.171 0.000 2.596 276 S HA 0.659 5.129 4.470 0.000 0.000 0.318 276 S C -1.160 173.480 174.600 0.065 0.000 1.097 276 S CA -0.572 57.676 58.200 0.081 0.000 1.080 276 S CB 0.143 63.370 63.200 0.044 0.000 0.991 276 S HN 0.545 nan 8.310 nan 0.000 0.471 277 L N 5.358 126.607 121.223 0.042 0.000 2.277 277 L HA 0.421 4.761 4.340 0.000 0.000 0.284 277 L C 0.798 177.659 176.870 -0.016 0.000 1.028 277 L CA -0.429 54.416 54.840 0.009 0.000 0.835 277 L CB 1.300 43.381 42.059 0.036 0.000 1.215 277 L HN 0.661 nan 8.230 nan 0.000 0.425 278 T N -1.043 113.496 114.554 -0.025 0.000 3.071 278 T HA 0.063 4.413 4.350 0.000 0.000 0.239 278 T C 0.844 175.519 174.700 -0.042 0.000 0.997 278 T CA 0.302 62.388 62.100 -0.023 0.000 1.134 278 T CB 0.468 69.336 68.868 0.000 0.000 0.928 278 T HN 0.630 nan 8.240 nan 0.000 0.453 279 S N 0.010 115.689 115.700 -0.035 0.000 2.704 279 S HA 0.565 5.035 4.470 0.000 0.000 0.305 279 S C 0.315 174.866 174.600 -0.081 0.000 1.107 279 S CA -0.717 57.484 58.200 0.003 0.000 0.993 279 S CB 0.711 63.956 63.200 0.076 0.000 1.110 279 S HN 0.064 nan 8.310 nan 0.000 0.534 280 F N 0.684 120.645 119.950 0.018 0.000 2.293 280 F HA 0.084 4.611 4.527 0.000 0.000 0.300 280 F C 2.544 178.338 175.800 -0.011 0.000 1.086 280 F CA 1.353 59.353 58.000 -0.001 0.000 1.375 280 F CB -0.322 38.673 39.000 -0.008 0.000 1.045 280 F HN 0.846 nan 8.300 nan 0.000 0.516 281 E N 0.380 120.669 120.200 0.150 0.000 2.204 281 E HA -0.200 4.150 4.350 0.000 0.000 0.194 281 E C 1.390 178.000 176.600 0.017 0.000 0.989 281 E CA 1.275 57.724 56.400 0.081 0.000 0.824 281 E CB -0.060 29.681 29.700 0.069 0.000 0.756 281 E HN 0.257 nan 8.360 nan 0.000 0.477 282 D N 0.412 120.806 120.400 -0.011 0.000 2.263 282 D HA -0.124 4.516 4.640 0.000 0.000 0.208 282 D C 1.844 178.070 176.300 -0.124 0.000 0.971 282 D CA 0.710 54.681 54.000 -0.048 0.000 0.867 282 D CB 0.002 40.782 40.800 -0.035 0.000 0.929 282 D HN 0.381 nan 8.370 nan 0.000 0.492 283 I N 0.872 121.363 120.570 -0.132 0.000 2.233 283 I HA -0.200 3.970 4.170 0.000 0.000 0.243 283 I C 1.797 177.752 176.117 -0.270 0.000 1.093 283 I CA 0.860 62.034 61.300 -0.210 0.000 1.380 283 I CB -0.053 37.851 38.000 -0.160 0.000 1.067 283 I HN -0.175 nan 8.210 nan 0.000 0.413 284 D N 1.312 121.634 120.400 -0.129 0.000 2.117 284 D HA -0.156 4.484 4.640 0.000 0.000 0.197 284 D C 2.154 178.383 176.300 -0.119 0.000 0.987 284 D CA 1.234 55.200 54.000 -0.057 0.000 0.829 284 D CB -0.185 40.701 40.800 0.143 0.000 0.961 284 D HN 0.285 nan 8.370 nan 0.000 0.460 285 K N 0.209 120.541 120.400 -0.113 0.000 2.057 285 K HA -0.097 4.223 4.320 0.000 0.000 0.207 285 K C 2.178 178.616 176.600 -0.271 0.000 1.049 285 K CA 0.800 57.018 56.287 -0.115 0.000 0.931 285 K CB -0.171 32.296 32.500 -0.055 0.000 0.714 285 K HN 0.162 nan 8.250 nan 0.000 0.440 286 M N 1.096 120.404 119.600 -0.488 0.000 2.086 286 M HA -0.187 4.293 4.480 0.000 0.000 0.261 286 M C 1.874 177.623 176.300 -0.917 0.000 1.067 286 M CA 1.659 56.310 55.300 -1.082 0.000 1.116 286 M CB -0.078 31.771 32.600 -1.253 0.000 1.348 286 M HN 0.090 nan 8.290 nan 0.000 0.407 287 L N 0.103 120.882 121.223 -0.740 0.000 2.131 287 L HA -0.226 4.114 4.340 0.000 0.000 0.210 287 L C 2.040 178.626 176.870 -0.473 0.000 1.092 287 L CA 0.991 55.378 54.840 -0.755 0.000 0.759 287 L CB -0.980 40.301 42.059 -1.297 0.000 0.903 287 L HN 0.334 nan 8.230 nan 0.000 0.435 288 D N -0.262 119.973 120.400 -0.274 0.000 2.117 288 D HA -0.240 4.400 4.640 0.000 0.000 0.197 288 D C 2.139 178.368 176.300 -0.119 0.000 0.987 288 D CA 1.168 55.130 54.000 -0.065 0.000 0.829 288 D CB -0.039 40.760 40.800 -0.002 0.000 0.961 288 D HN 0.362 nan 8.370 nan 0.000 0.460 289 Q N -0.045 119.656 119.800 -0.165 0.000 2.224 289 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 289 Q C 2.234 178.150 176.000 -0.139 0.000 0.970 289 Q CA 0.631 56.383 55.803 -0.085 0.000 0.865 289 Q CB 0.108 28.880 28.738 0.056 0.000 0.922 289 Q HN 0.302 nan 8.270 nan 0.000 0.445 290 I N -0.185 120.196 120.570 -0.315 0.000 2.277 290 I HA -0.229 3.941 4.170 0.000 0.000 0.243 290 I C 1.809 177.833 176.117 -0.156 0.000 1.094 290 I CA 0.542 61.635 61.300 -0.345 0.000 1.393 290 I CB -0.060 37.612 38.000 -0.548 0.000 1.078 290 I HN 0.201 nan 8.210 nan 0.000 0.417 291 I N 1.185 121.642 120.570 -0.189 0.000 2.315 291 I HA -0.126 4.044 4.170 0.000 0.000 0.248 291 I C 0.927 176.984 176.117 -0.101 0.000 1.117 291 I CA 1.300 62.487 61.300 -0.189 0.000 1.404 291 I CB -0.449 37.338 38.000 -0.354 0.000 1.071 291 I HN 0.234 nan 8.210 nan 0.000 0.419 292 K N -0.467 119.888 120.400 -0.075 0.000 2.801 292 K HA 0.613 4.933 4.320 0.000 0.000 0.287 292 K C 0.083 176.668 176.600 -0.025 0.000 1.084 292 K CA -0.395 55.875 56.287 -0.029 0.000 0.901 292 K CB -0.391 32.096 32.500 -0.022 0.000 1.405 292 K HN 0.390 nan 8.250 nan 0.000 0.378 293 K N 0.000 120.396 120.400 -0.006 0.000 2.780 293 K HA 0.000 4.320 4.320 0.000 0.000 0.191 293 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 293 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 293 K HN 0.000 nan 8.250 nan 0.000 0.543