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 1x12_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MDLEAVKVAI DATA SEQUENCE EVALEELL 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 3.216 123.647 120.400 0.052 0.000 2.378 2 K HA 0.908 5.228 4.320 -0.000 0.000 0.252 2 K C -1.471 175.179 176.600 0.083 0.000 0.931 2 K CA -1.067 55.295 56.287 0.125 0.000 0.794 2 K CB 2.795 35.350 32.500 0.092 0.000 1.181 2 K HN 0.473 nan 8.250 nan 0.000 0.425 3 V N 3.455 123.460 119.914 0.151 0.000 2.540 3 V HA 0.354 4.474 4.120 -0.000 0.000 0.302 3 V C -1.045 175.118 176.094 0.115 0.000 1.035 3 V CA -0.984 61.360 62.300 0.073 0.000 0.873 3 V CB 1.656 33.496 31.823 0.028 0.000 0.992 3 V HN 0.560 nan 8.190 nan 0.000 0.428 4 L N 6.572 127.792 121.223 -0.005 0.000 2.296 4 L HA 0.784 5.124 4.340 -0.000 0.000 0.286 4 L C -0.679 176.115 176.870 -0.126 0.000 1.023 4 L CA 0.074 54.896 54.840 -0.030 0.000 0.812 4 L CB 1.701 43.701 42.059 -0.097 0.000 1.223 4 L HN 0.437 nan 8.230 nan 0.000 0.421 5 V N 3.849 123.710 119.914 -0.089 0.000 2.540 5 V HA 0.704 4.824 4.120 -0.000 0.000 0.302 5 V C 0.063 176.079 176.094 -0.130 0.000 1.035 5 V CA -0.202 62.007 62.300 -0.152 0.000 0.873 5 V CB 1.979 33.740 31.823 -0.102 0.000 0.992 5 V HN 0.926 nan 8.190 nan 0.000 0.428 6 T N 1.371 115.818 114.554 -0.179 0.000 2.924 6 T HA 0.913 5.263 4.350 -0.000 0.000 0.291 6 T C -0.065 174.512 174.700 -0.205 0.000 1.045 6 T CA -0.358 61.653 62.100 -0.149 0.000 1.015 6 T CB 2.137 70.953 68.868 -0.087 0.000 1.103 6 T HN 0.991 nan 8.240 nan 0.000 0.496 7 G N 0.135 108.812 108.800 -0.205 0.000 2.798 7 G HA2 0.720 4.680 3.960 -0.000 0.000 0.286 7 G HA3 0.720 4.680 3.960 -0.000 0.000 0.286 7 G C -1.834 172.935 174.900 -0.220 0.000 1.389 7 G CA -1.053 43.966 45.100 -0.136 0.000 0.894 7 G HN 0.638 nan 8.290 nan 0.000 0.488 8 F N 0.028 120.036 119.950 0.095 0.000 2.538 8 F HA 0.412 4.939 4.527 -0.000 0.000 0.325 8 F C 0.852 176.732 175.800 0.134 0.000 1.066 8 F CA -0.792 57.269 58.000 0.100 0.000 0.946 8 F CB 2.169 41.230 39.000 0.103 0.000 1.199 8 F HN 0.679 nan 8.300 nan 0.000 0.473 9 E N 1.830 122.247 120.200 0.362 0.000 2.376 9 E HA 0.354 4.704 4.350 -0.000 0.000 0.254 9 E C -2.736 174.059 176.600 0.325 0.000 1.213 9 E CA -1.911 54.643 56.400 0.257 0.000 0.945 9 E CB -0.003 29.810 29.700 0.187 0.000 1.057 9 E HN 0.143 nan 8.360 nan 0.000 0.479 10 P HA 0.088 nan 4.420 nan 0.000 0.269 10 P C -1.066 176.413 177.300 0.298 0.000 1.215 10 P CA 0.213 63.439 63.100 0.210 0.000 0.780 10 P CB 0.137 31.899 31.700 0.103 0.000 0.898 11 F N -2.764 117.236 119.950 0.082 0.000 2.741 11 F HA 0.642 5.169 4.527 0.000 0.000 0.313 11 F C 0.705 176.549 175.800 0.073 0.000 1.153 11 F CA -0.530 57.513 58.000 0.072 0.000 0.931 11 F CB 0.462 39.505 39.000 0.072 0.000 1.335 11 F HN 0.542 nan 8.300 nan 0.000 0.460 12 G N 0.203 109.082 108.800 0.132 0.000 2.203 12 G HA2 0.223 4.183 3.960 -0.000 0.000 0.263 12 G HA3 0.223 4.183 3.960 -0.000 0.000 0.263 12 G C 1.293 176.155 174.900 -0.063 0.000 1.012 12 G CA 1.190 46.290 45.100 -0.001 0.000 0.749 12 G HN 2.766 nan 8.290 nan 0.000 0.512 13 G N -1.717 107.064 108.800 -0.032 0.000 2.217 13 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 13 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 13 G C 0.241 175.110 174.900 -0.053 0.000 0.990 13 G CA 0.739 45.822 45.100 -0.030 0.000 0.627 13 G HN 0.931 nan 8.290 nan 0.000 0.522 14 E N 0.515 120.652 120.200 -0.105 0.000 2.392 14 E HA 0.347 4.697 4.350 -0.000 0.000 0.264 14 E C 1.174 177.749 176.600 -0.043 0.000 1.024 14 E CA -0.046 56.300 56.400 -0.089 0.000 0.903 14 E CB 0.874 30.490 29.700 -0.140 0.000 0.963 14 E HN 0.245 nan 8.360 nan 0.000 0.432 15 K N 1.183 121.568 120.400 -0.025 0.000 2.228 15 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 15 K C 1.009 177.616 176.600 0.011 0.000 1.051 15 K CA 0.664 56.947 56.287 -0.006 0.000 0.960 15 K CB -0.099 32.395 32.500 -0.010 0.000 0.743 15 K HN 0.551 nan 8.250 nan 0.000 0.458 16 I N -3.552 117.027 120.570 0.015 0.000 3.074 16 I HA 0.485 4.655 4.170 -0.000 0.000 0.310 16 I C -1.360 174.802 176.117 0.075 0.000 1.153 16 I CA -1.155 60.171 61.300 0.043 0.000 0.993 16 I CB 2.336 40.355 38.000 0.031 0.000 1.237 16 I HN -0.274 nan 8.210 nan 0.000 0.443 17 N N 3.736 122.508 118.700 0.120 0.000 2.504 17 N HA 0.404 5.144 4.740 -0.000 0.000 0.280 17 N C -2.194 173.427 175.510 0.184 0.000 1.052 17 N CA -2.116 51.048 53.050 0.190 0.000 0.887 17 N CB 2.530 41.188 38.487 0.286 0.000 1.323 17 N HN 0.464 nan 8.380 nan 0.000 0.509 18 P HA -0.143 nan 4.420 nan 0.000 0.219 18 P C 1.067 178.529 177.300 0.270 0.000 1.146 18 P CA 1.417 64.657 63.100 0.234 0.000 0.808 18 P CB 0.052 31.926 31.700 0.291 0.000 0.779 19 T N -2.723 111.975 114.554 0.240 0.000 2.995 19 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 19 T C 1.888 176.680 174.700 0.153 0.000 1.091 19 T CA 0.981 63.197 62.100 0.194 0.000 1.128 19 T CB -0.687 68.301 68.868 0.200 0.000 0.891 19 T HN 0.239 nan 8.240 nan 0.000 0.492 20 E N 1.247 121.543 120.200 0.160 0.000 2.072 20 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 20 E C 2.495 179.147 176.600 0.088 0.000 0.985 20 E CA 0.759 57.225 56.400 0.111 0.000 0.801 20 E CB -0.157 29.611 29.700 0.113 0.000 0.750 20 E HN 0.556 nan 8.360 nan 0.000 0.452 21 R N 0.345 120.901 120.500 0.094 0.000 2.092 21 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 21 R C 2.354 178.767 176.300 0.189 0.000 1.119 21 R CA 1.271 57.408 56.100 0.062 0.000 0.970 21 R CB -0.205 30.012 30.300 -0.137 0.000 0.864 21 R HN 0.269 nan 8.270 nan 0.000 0.440 22 I N 0.712 121.452 120.570 0.282 0.000 2.163 22 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 22 I C 2.531 178.702 176.117 0.090 0.000 1.085 22 I CA 1.406 62.833 61.300 0.210 0.000 1.347 22 I CB -0.464 37.603 38.000 0.112 0.000 1.044 22 I HN 0.320 nan 8.210 nan 0.000 0.408 23 A N 0.882 123.736 122.820 0.056 0.000 1.883 23 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 23 A C 2.321 179.919 177.584 0.023 0.000 1.186 23 A CA 1.778 53.824 52.037 0.015 0.000 0.624 23 A CB -0.495 18.502 19.000 -0.004 0.000 0.822 23 A HN 0.336 nan 8.150 nan 0.000 0.444 24 K N -0.644 119.777 120.400 0.036 0.000 2.097 24 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 24 K C 1.460 178.076 176.600 0.027 0.000 1.050 24 K CA 1.380 57.682 56.287 0.026 0.000 0.938 24 K CB -0.229 32.285 32.500 0.023 0.000 0.718 24 K HN 0.361 nan 8.250 nan 0.000 0.442 25 D N 0.848 121.282 120.400 0.058 0.000 2.178 25 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 25 D C 1.684 178.000 176.300 0.026 0.000 0.974 25 D CA 0.938 54.976 54.000 0.063 0.000 0.841 25 D CB 0.082 40.968 40.800 0.143 0.000 0.953 25 D HN 0.132 nan 8.370 nan 0.000 0.478 26 L N 0.091 121.322 121.223 0.014 0.000 2.509 26 L HA 0.058 4.398 4.340 -0.000 0.000 0.222 26 L C 0.528 177.373 176.870 -0.041 0.000 1.123 26 L CA -0.191 54.638 54.840 -0.017 0.000 0.856 26 L CB 0.018 42.062 42.059 -0.024 0.000 0.985 26 L HN -0.150 nan 8.230 nan 0.000 0.456 27 D N 0.466 120.847 120.400 -0.033 0.000 2.450 27 D HA 0.251 4.891 4.640 -0.000 0.000 0.247 27 D C 1.228 177.464 176.300 -0.107 0.000 1.162 27 D CA 1.366 55.331 54.000 -0.059 0.000 0.879 27 D CB 0.905 41.689 40.800 -0.026 0.000 1.163 27 D HN 0.267 nan 8.370 nan 0.000 0.472 28 G N 2.992 111.670 108.800 -0.203 0.000 2.225 28 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 28 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 28 G C 0.758 175.553 174.900 -0.176 0.000 0.988 28 G CA 0.352 45.319 45.100 -0.222 0.000 0.625 28 G HN 0.814 nan 8.290 nan 0.000 0.527 29 I N -1.615 118.874 120.570 -0.134 0.000 3.079 29 I HA 0.756 4.926 4.170 -0.000 0.000 0.295 29 I C 0.088 176.139 176.117 -0.109 0.000 1.094 29 I CA -0.615 60.626 61.300 -0.098 0.000 1.295 29 I CB 0.806 38.766 38.000 -0.066 0.000 1.443 29 I HN -0.006 nan 8.210 nan 0.000 0.607 30 K N 4.111 124.464 120.400 -0.079 0.000 2.427 30 K HA 0.604 4.924 4.320 -0.000 0.000 0.252 30 K C -1.337 175.235 176.600 -0.047 0.000 0.931 30 K CA -0.596 55.650 56.287 -0.068 0.000 0.793 30 K CB 2.572 35.034 32.500 -0.064 0.000 1.211 30 K HN 0.553 nan 8.250 nan 0.000 0.426 31 I N 2.938 123.484 120.570 -0.039 0.000 2.405 31 I HA 0.248 4.418 4.170 -0.000 0.000 0.280 31 I C 0.718 176.821 176.117 -0.025 0.000 1.027 31 I CA 0.005 61.287 61.300 -0.030 0.000 1.161 31 I CB 1.008 38.990 38.000 -0.029 0.000 1.300 31 I HN 1.002 nan 8.210 nan 0.000 0.463 32 G N 5.772 114.558 108.800 -0.023 0.000 2.514 32 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.265 32 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.265 32 G C 0.296 175.184 174.900 -0.020 0.000 1.150 32 G CA 0.107 45.196 45.100 -0.019 0.000 0.959 32 G HN 0.565 nan 8.290 nan 0.000 0.556 33 D N 2.063 122.454 120.400 -0.016 0.000 2.368 33 D HA 0.456 5.096 4.640 -0.000 0.000 0.218 33 D C 1.142 177.435 176.300 -0.012 0.000 1.112 33 D CA 0.814 54.805 54.000 -0.015 0.000 0.834 33 D CB 0.270 41.064 40.800 -0.011 0.000 0.953 33 D HN 0.786 nan 8.370 nan 0.000 0.505 34 A N 0.980 123.793 122.820 -0.012 0.000 2.328 34 A HA 0.307 4.627 4.320 -0.000 0.000 0.284 34 A C 0.198 177.774 177.584 -0.013 0.000 1.160 34 A CA -0.304 51.732 52.037 -0.002 0.000 0.818 34 A CB 0.941 19.940 19.000 -0.001 0.000 1.087 34 A HN -0.053 nan 8.150 nan 0.000 0.504 35 Q N 1.899 121.705 119.800 0.010 0.000 2.274 35 Q HA 0.516 4.855 4.340 -0.000 0.000 0.256 35 Q C -1.032 174.946 176.000 -0.037 0.000 0.927 35 Q CA -0.021 55.745 55.803 -0.062 0.000 0.939 35 Q CB 1.255 29.957 28.738 -0.059 0.000 1.201 35 Q HN 0.483 nan 8.270 nan 0.000 0.426 36 V N 5.479 125.293 119.914 -0.167 0.000 2.435 36 V HA 0.520 4.640 4.120 -0.000 0.000 0.290 36 V C -0.758 175.194 176.094 -0.237 0.000 1.030 36 V CA -0.532 61.723 62.300 -0.075 0.000 0.881 36 V CB 0.820 32.604 31.823 -0.065 0.000 0.983 36 V HN 0.648 nan 8.190 nan 0.000 0.445 37 F N 2.054 121.972 119.950 -0.053 0.000 2.482 37 F HA 0.762 5.289 4.527 -0.000 0.000 0.331 37 F C 0.705 176.471 175.800 -0.058 0.000 1.115 37 F CA -0.729 57.242 58.000 -0.048 0.000 0.955 37 F CB 2.081 41.053 39.000 -0.047 0.000 1.136 37 F HN 0.548 nan 8.300 nan 0.000 0.452 38 G N 3.459 112.316 108.800 0.094 0.000 2.478 38 G HA2 0.713 4.673 3.960 -0.000 0.000 0.317 38 G HA3 0.713 4.673 3.960 -0.000 0.000 0.317 38 G C -0.933 173.988 174.900 0.035 0.000 1.259 38 G CA -0.720 44.401 45.100 0.036 0.000 0.933 38 G HN 0.368 nan 8.290 nan 0.000 0.478 39 R N 1.377 121.880 120.500 0.005 0.000 2.673 39 R HA 0.501 4.841 4.340 -0.000 0.000 0.281 39 R C -1.074 175.201 176.300 -0.043 0.000 0.991 39 R CA -0.794 55.303 56.100 -0.006 0.000 0.896 39 R CB 2.275 32.572 30.300 -0.005 0.000 1.201 39 R HN 0.349 nan 8.270 nan 0.000 0.457 40 V N 4.141 124.037 119.914 -0.030 0.000 2.427 40 V HA 0.465 4.585 4.120 -0.000 0.000 0.286 40 V C 0.386 176.446 176.094 -0.058 0.000 1.034 40 V CA -0.705 61.571 62.300 -0.041 0.000 0.893 40 V CB 1.522 33.352 31.823 0.012 0.000 0.982 40 V HN 0.460 nan 8.190 nan 0.000 0.452 41 L N 6.858 128.001 121.223 -0.135 0.000 2.331 41 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 41 L C -2.252 174.678 176.870 0.100 0.000 1.022 41 L CA -1.871 52.910 54.840 -0.099 0.000 0.812 41 L CB 2.361 44.219 42.059 -0.335 0.000 1.257 41 L HN 0.422 nan 8.230 nan 0.000 0.435 42 P HA 0.077 nan 4.420 nan 0.000 0.277 42 P C -0.499 176.893 177.300 0.154 0.000 1.240 42 P CA -0.327 62.852 63.100 0.131 0.000 0.798 42 P CB 1.580 33.319 31.700 0.065 0.000 0.979 43 V N 3.137 123.072 119.914 0.034 0.000 2.056 43 V HA 0.131 4.251 4.120 -0.000 0.000 0.267 43 V C 0.259 176.142 176.094 -0.352 0.000 1.535 43 V CA 0.033 62.170 62.300 -0.272 0.000 1.475 43 V CB -0.118 31.512 31.823 -0.321 0.000 1.441 43 V HN 0.270 nan 8.190 nan 0.000 0.500 44 V N 2.412 122.130 119.914 -0.327 0.000 2.668 44 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 44 V C -0.336 175.560 176.094 -0.331 0.000 1.071 44 V CA -0.884 61.240 62.300 -0.293 0.000 0.894 44 V CB 2.018 33.790 31.823 -0.084 0.000 1.008 44 V HN 0.438 nan 8.190 nan 0.000 0.425 45 F N 3.228 123.001 119.950 -0.295 0.000 2.553 45 F HA 0.485 5.012 4.527 -0.000 0.000 0.356 45 F C 1.628 177.349 175.800 -0.132 0.000 1.142 45 F CA 2.122 59.861 58.000 -0.434 0.000 1.322 45 F CB 0.839 39.551 39.000 -0.480 0.000 1.126 45 F HN 0.850 nan 8.300 nan 0.000 0.599 46 G N 1.970 110.917 108.800 0.244 0.000 5.045 46 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.229 46 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.229 46 G C 1.322 176.332 174.900 0.184 0.000 1.440 46 G CA 0.462 45.699 45.100 0.228 0.000 0.936 46 G HN 0.647 nan 8.290 nan 0.000 0.690 47 K N 1.379 121.849 120.400 0.116 0.000 2.063 47 K HA 0.156 4.476 4.320 -0.000 0.000 0.208 47 K C 2.923 179.586 176.600 0.105 0.000 1.048 47 K CA 2.264 58.603 56.287 0.087 0.000 0.928 47 K CB -0.451 32.081 32.500 0.054 0.000 0.713 47 K HN 0.802 nan 8.250 nan 0.000 0.442 48 A N 1.426 124.330 122.820 0.139 0.000 1.933 48 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 48 A C 2.024 179.710 177.584 0.169 0.000 1.175 48 A CA 1.861 54.001 52.037 0.171 0.000 0.628 48 A CB -0.478 18.669 19.000 0.246 0.000 0.814 48 A HN 0.407 nan 8.150 nan 0.000 0.444 49 K N -0.132 120.415 120.400 0.244 0.000 2.057 49 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 49 K C 1.879 178.511 176.600 0.053 0.000 1.050 49 K CA 1.568 57.911 56.287 0.094 0.000 0.935 49 K CB -0.197 32.377 32.500 0.125 0.000 0.715 49 K HN 0.622 nan 8.250 nan 0.000 0.439 50 E N 0.167 120.412 120.200 0.076 0.000 2.038 50 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 50 E C 2.027 178.643 176.600 0.027 0.000 1.000 50 E CA 1.668 58.098 56.400 0.050 0.000 0.803 50 E CB -0.051 29.682 29.700 0.054 0.000 0.750 50 E HN 0.107 nan 8.360 nan 0.000 0.448 51 V N 1.478 121.408 119.914 0.027 0.000 2.295 51 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 51 V C 2.356 178.439 176.094 -0.020 0.000 1.049 51 V CA 1.546 63.850 62.300 0.007 0.000 1.024 51 V CB -0.501 31.328 31.823 0.011 0.000 0.648 51 V HN 0.218 nan 8.190 nan 0.000 0.447 52 L N 0.334 121.537 121.223 -0.032 0.000 1.989 52 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 52 L C 2.564 179.372 176.870 -0.103 0.000 1.071 52 L CA 1.997 56.791 54.840 -0.077 0.000 0.749 52 L CB -0.857 41.134 42.059 -0.114 0.000 0.890 52 L HN 0.283 nan 8.230 nan 0.000 0.431 53 E N 0.247 120.401 120.200 -0.075 0.000 2.058 53 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 53 E C 2.209 178.784 176.600 -0.043 0.000 0.997 53 E CA 1.680 58.041 56.400 -0.066 0.000 0.801 53 E CB -0.318 29.390 29.700 0.014 0.000 0.746 53 E HN 0.581 nan 8.360 nan 0.000 0.450 54 K N 0.100 120.489 120.400 -0.018 0.000 2.057 54 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 54 K C 2.312 178.895 176.600 -0.028 0.000 1.049 54 K CA 1.653 57.936 56.287 -0.007 0.000 0.931 54 K CB -0.212 32.289 32.500 0.001 0.000 0.714 54 K HN 0.057 nan 8.250 nan 0.000 0.440 55 T N 1.903 116.429 114.554 -0.047 0.000 2.708 55 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 55 T C 1.852 176.498 174.700 -0.090 0.000 1.037 55 T CA 1.020 63.081 62.100 -0.065 0.000 1.146 55 T CB -0.185 68.648 68.868 -0.058 0.000 0.865 55 T HN 0.099 nan 8.240 nan 0.000 0.435 56 L N 0.657 121.813 121.223 -0.112 0.000 2.046 56 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 56 L C 2.803 179.712 176.870 0.065 0.000 1.077 56 L CA 1.540 56.313 54.840 -0.111 0.000 0.747 56 L CB -0.492 41.299 42.059 -0.447 0.000 0.896 56 L HN 0.362 nan 8.230 nan 0.000 0.432 57 E N 0.178 120.415 120.200 0.063 0.000 2.106 57 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 57 E C 2.093 178.699 176.600 0.011 0.000 0.984 57 E CA 1.042 57.523 56.400 0.136 0.000 0.806 57 E CB 0.102 29.872 29.700 0.117 0.000 0.750 57 E HN 0.436 nan 8.360 nan 0.000 0.458 58 E N 0.340 120.518 120.200 -0.036 0.000 2.028 58 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 58 E C 2.071 178.577 176.600 -0.156 0.000 0.988 58 E CA 1.343 57.697 56.400 -0.077 0.000 0.799 58 E CB -0.024 29.636 29.700 -0.068 0.000 0.755 58 E HN 0.374 nan 8.360 nan 0.000 0.447 59 I N 0.212 120.644 120.570 -0.231 0.000 2.585 59 I HA -0.072 4.098 4.170 -0.000 0.000 0.254 59 I C 0.414 176.319 176.117 -0.354 0.000 1.129 59 I CA 0.312 61.360 61.300 -0.420 0.000 1.455 59 I CB 0.053 37.662 38.000 -0.651 0.000 1.111 59 I HN -0.004 nan 8.210 nan 0.000 0.433 60 K N 0.950 121.201 120.400 -0.249 0.000 3.419 60 K HA -0.140 4.180 4.320 -0.000 0.000 0.272 60 K C -2.305 174.143 176.600 -0.253 0.000 0.973 60 K CA -0.195 55.867 56.287 -0.375 0.000 0.749 60 K CB -1.587 30.534 32.500 -0.631 0.000 1.403 60 K HN 0.303 nan 8.250 nan 0.000 0.456 61 P HA 0.005 nan 4.420 nan 0.000 0.272 61 P C -0.015 177.285 177.300 -0.000 0.000 1.223 61 P CA 0.005 63.053 63.100 -0.087 0.000 0.784 61 P CB 0.690 32.336 31.700 -0.089 0.000 0.923 62 D N 0.766 121.160 120.400 -0.010 0.000 2.271 62 D HA 0.116 4.756 4.640 -0.000 0.000 0.206 62 D C 0.681 176.987 176.300 0.009 0.000 0.967 62 D CA 1.179 55.185 54.000 0.011 0.000 0.867 62 D CB 0.460 41.259 40.800 -0.001 0.000 0.960 62 D HN 0.368 nan 8.370 nan 0.000 0.509 63 I N 0.474 121.037 120.570 -0.012 0.000 2.533 63 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 63 I C -0.940 175.130 176.117 -0.078 0.000 1.056 63 I CA -0.867 60.412 61.300 -0.036 0.000 1.057 63 I CB 2.454 40.432 38.000 -0.037 0.000 1.240 63 I HN -0.245 nan 8.210 nan 0.000 0.423 64 A N 7.567 130.313 122.820 -0.122 0.000 2.335 64 A HA 0.842 5.162 4.320 -0.000 0.000 0.304 64 A C -0.857 176.494 177.584 -0.389 0.000 1.118 64 A CA -0.370 51.506 52.037 -0.270 0.000 0.757 64 A CB 0.800 19.667 19.000 -0.222 0.000 1.188 64 A HN 0.668 nan 8.150 nan 0.000 0.460 65 I N 4.364 124.647 120.570 -0.478 0.000 2.420 65 I HA 0.258 4.428 4.170 -0.000 0.000 0.282 65 I C -0.692 175.078 176.117 -0.577 0.000 1.019 65 I CA -0.501 60.548 61.300 -0.419 0.000 1.130 65 I CB 1.148 39.001 38.000 -0.245 0.000 1.262 65 I HN 0.633 nan 8.210 nan 0.000 0.454 66 H N 5.710 124.582 119.070 -0.330 0.000 2.527 66 H HA 0.472 5.028 4.556 -0.000 0.000 0.321 66 H C -0.434 174.235 175.328 -1.098 0.000 1.087 66 H CA -0.434 55.288 56.048 -0.543 0.000 1.337 66 H CB 2.023 31.597 29.762 -0.314 0.000 1.440 66 H HN 0.189 nan 8.280 nan 0.000 0.490 67 V N 2.088 121.572 119.914 -0.717 0.000 2.628 67 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 67 V C 0.656 176.591 176.094 -0.265 0.000 1.045 67 V CA -0.756 61.167 62.300 -0.628 0.000 0.905 67 V CB 2.053 33.722 31.823 -0.255 0.000 0.997 67 V HN 0.967 nan 8.190 nan 0.000 0.436 68 G N 1.863 110.673 108.800 0.016 0.000 2.684 68 G HA2 0.617 4.577 3.960 -0.000 0.000 0.290 68 G HA3 0.617 4.577 3.960 -0.000 0.000 0.290 68 G C -2.002 173.216 174.900 0.530 0.000 1.425 68 G CA -0.838 44.582 45.100 0.533 0.000 0.822 68 G HN 0.667 nan 8.290 nan 0.000 0.482 69 L N 0.916 122.463 121.223 0.541 0.000 2.292 69 L HA 0.782 5.122 4.340 -0.000 0.000 0.284 69 L C 0.415 177.509 176.870 0.373 0.000 1.065 69 L CA -0.475 54.610 54.840 0.409 0.000 0.806 69 L CB 1.367 43.637 42.059 0.352 0.000 1.175 69 L HN 0.791 nan 8.230 nan 0.000 0.431 70 A N 6.429 129.338 122.820 0.148 0.000 2.664 70 A HA 0.652 4.972 4.320 -0.000 0.000 0.338 70 A C -2.527 174.929 177.584 -0.214 0.000 1.280 70 A CA -1.448 50.536 52.037 -0.087 0.000 0.809 70 A CB -0.299 18.572 19.000 -0.215 0.000 1.114 70 A HN 0.622 nan 8.150 nan 0.000 0.479 71 P HA 0.226 nan 4.420 nan 0.000 0.261 71 P C 1.257 178.387 177.300 -0.283 0.000 1.183 71 P CA 2.220 64.894 63.100 -0.709 0.000 0.761 71 P CB 0.766 32.179 31.700 -0.477 0.000 0.785 72 G N 2.720 111.420 108.800 -0.167 0.000 2.284 72 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.230 72 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.230 72 G C 0.306 175.226 174.900 0.034 0.000 1.021 72 G CA -0.484 44.628 45.100 0.020 0.000 0.619 72 G HN 0.537 nan 8.290 nan 0.000 0.510 73 R N 1.002 121.510 120.500 0.013 0.000 2.594 73 R HA 0.437 4.777 4.340 -0.000 0.000 0.272 73 R C 1.671 178.042 176.300 0.118 0.000 1.074 73 R CA 0.560 56.715 56.100 0.091 0.000 1.105 73 R CB 0.814 31.184 30.300 0.116 0.000 1.008 73 R HN 0.476 nan 8.270 nan 0.000 0.472 74 S N 0.087 115.874 115.700 0.145 0.000 2.535 74 S HA 0.248 4.718 4.470 -0.000 0.000 0.214 74 S C 0.486 175.181 174.600 0.158 0.000 0.980 74 S CA 0.008 58.285 58.200 0.128 0.000 0.907 74 S CB 0.613 63.861 63.200 0.081 0.000 0.790 74 S HN 0.670 nan 8.310 nan 0.000 0.510 75 A N 0.757 123.721 122.820 0.240 0.000 2.588 75 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 75 A C -0.876 176.820 177.584 0.188 0.000 1.136 75 A CA -0.892 51.283 52.037 0.230 0.000 0.681 75 A CB 0.364 19.540 19.000 0.293 0.000 1.282 75 A HN 0.175 nan 8.150 nan 0.000 0.421 76 I N 2.228 122.868 120.570 0.117 0.000 2.683 76 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 76 I C 0.702 176.743 176.117 -0.126 0.000 1.175 76 I CA 0.820 62.140 61.300 0.033 0.000 1.429 76 I CB 0.141 38.160 38.000 0.031 0.000 1.371 76 I HN 0.676 nan 8.210 nan 0.000 0.569 77 S N 6.856 122.446 115.700 -0.183 0.000 2.532 77 S HA 0.726 5.196 4.470 -0.000 0.000 0.299 77 S C -0.668 173.851 174.600 -0.134 0.000 1.105 77 S CA -0.872 57.058 58.200 -0.450 0.000 1.018 77 S CB 1.790 64.629 63.200 -0.603 0.000 1.021 77 S HN 0.367 nan 8.310 nan 0.000 0.483 78 I N 2.718 123.206 120.570 -0.136 0.000 2.330 78 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 78 I C -0.011 176.136 176.117 0.051 0.000 1.001 78 I CA -0.625 60.670 61.300 -0.007 0.000 1.193 78 I CB 1.121 39.106 38.000 -0.025 0.000 1.345 78 I HN 0.573 nan 8.210 nan 0.000 0.461 79 E N 6.196 126.484 120.200 0.147 0.000 2.324 79 E HA 0.047 4.397 4.350 -0.000 0.000 0.271 79 E C 0.741 177.438 176.600 0.160 0.000 1.028 79 E CA 0.013 56.518 56.400 0.175 0.000 0.890 79 E CB 1.315 31.157 29.700 0.237 0.000 1.004 79 E HN 0.521 nan 8.360 nan 0.000 0.431 80 R N 3.399 123.994 120.500 0.159 0.000 2.140 80 R HA 0.179 4.519 4.340 -0.000 0.000 0.213 80 R C 0.595 177.076 176.300 0.301 0.000 1.059 80 R CA 0.509 56.716 56.100 0.179 0.000 1.000 80 R CB 0.468 30.856 30.300 0.147 0.000 0.910 80 R HN 0.585 nan 8.270 nan 0.000 0.455 81 I N 0.224 120.957 120.570 0.271 0.000 2.722 81 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 81 I C -1.764 174.473 176.117 0.199 0.000 1.161 81 I CA -0.985 60.480 61.300 0.274 0.000 1.032 81 I CB 2.232 40.387 38.000 0.258 0.000 1.244 81 I HN 0.072 nan 8.210 nan 0.000 0.421 82 A N 6.817 129.768 122.820 0.217 0.000 2.304 82 A HA 0.755 5.075 4.320 -0.000 0.000 0.323 82 A C -1.220 176.541 177.584 0.296 0.000 1.195 82 A CA -0.457 51.736 52.037 0.260 0.000 0.826 82 A CB 1.348 20.540 19.000 0.321 0.000 1.184 82 A HN 0.434 nan 8.150 nan 0.000 0.496 83 V N 2.507 122.534 119.914 0.189 0.000 2.483 83 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 83 V C 0.424 176.398 176.094 -0.201 0.000 1.035 83 V CA -0.842 61.485 62.300 0.044 0.000 0.896 83 V CB 1.719 33.541 31.823 -0.002 0.000 0.986 83 V HN 0.901 nan 8.190 nan 0.000 0.447 84 N N 3.445 121.891 118.700 -0.423 0.000 3.103 84 N HA 0.428 5.168 4.740 -0.000 0.000 0.305 84 N C -0.401 174.869 175.510 -0.400 0.000 1.232 84 N CA 0.341 52.897 53.050 -0.823 0.000 1.190 84 N CB -0.091 37.994 38.487 -0.670 0.000 1.461 84 N HN 0.923 nan 8.380 nan 0.000 0.538 85 A N 1.412 124.066 122.820 -0.278 0.000 2.605 85 A HA 0.624 4.944 4.320 -0.000 0.000 0.294 85 A C -1.267 176.263 177.584 -0.090 0.000 1.062 85 A CA -0.670 51.273 52.037 -0.157 0.000 0.682 85 A CB 0.966 19.898 19.000 -0.114 0.000 1.278 85 A HN 0.269 nan 8.150 nan 0.000 0.410 86 I N 1.368 121.875 120.570 -0.104 0.000 2.466 86 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 86 I C -1.238 174.806 176.117 -0.121 0.000 1.026 86 I CA -0.234 60.993 61.300 -0.123 0.000 1.078 86 I CB 2.245 40.055 38.000 -0.317 0.000 1.249 86 I HN 0.616 nan 8.210 nan 0.000 0.429 87 D N 5.616 125.986 120.400 -0.049 0.000 2.527 87 D HA 0.351 4.991 4.640 -0.000 0.000 0.242 87 D C -0.466 175.850 176.300 0.027 0.000 1.285 87 D CA -0.165 53.813 54.000 -0.036 0.000 0.886 87 D CB 1.249 42.030 40.800 -0.031 0.000 1.402 87 D HN 0.574 nan 8.370 nan 0.000 0.528 88 A N 2.524 125.383 122.820 0.065 0.000 2.450 88 A HA 0.256 4.576 4.320 -0.000 0.000 0.255 88 A C 1.467 179.069 177.584 0.030 0.000 1.096 88 A CA -0.233 51.902 52.037 0.165 0.000 0.778 88 A CB 0.615 19.838 19.000 0.371 0.000 1.031 88 A HN 0.544 nan 8.150 nan 0.000 0.494 89 R N 1.712 122.177 120.500 -0.058 0.000 2.153 89 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 89 R C 0.430 176.683 176.300 -0.079 0.000 1.072 89 R CA 1.317 57.371 56.100 -0.077 0.000 0.990 89 R CB -0.218 30.016 30.300 -0.110 0.000 0.889 89 R HN 0.864 nan 8.270 nan 0.000 0.452 90 I N -2.411 118.080 120.570 -0.132 0.000 2.934 90 I HA 0.588 4.758 4.170 -0.000 0.000 0.306 90 I C -2.778 173.385 176.117 0.077 0.000 1.110 90 I CA -3.153 58.109 61.300 -0.064 0.000 1.019 90 I CB 2.527 40.456 38.000 -0.119 0.000 1.227 90 I HN -0.206 nan 8.210 nan 0.000 0.434 91 P HA 0.156 nan 4.420 nan 0.000 0.276 91 P C -1.193 176.283 177.300 0.293 0.000 1.252 91 P CA -0.031 63.196 63.100 0.210 0.000 0.802 91 P CB 0.725 32.501 31.700 0.126 0.000 1.035 92 D N -0.328 120.219 120.400 0.245 0.000 2.414 92 D HA -0.004 4.636 4.640 -0.000 0.000 0.259 92 D C 0.745 177.087 176.300 0.071 0.000 1.269 92 D CA -0.355 53.677 54.000 0.053 0.000 1.028 92 D CB -0.747 39.912 40.800 -0.235 0.000 1.093 92 D HN 0.321 nan 8.370 nan 0.000 0.545 93 N N -1.015 117.693 118.700 0.013 0.000 2.585 93 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 93 N C 0.247 175.785 175.510 0.047 0.000 1.102 93 N CA 0.424 53.508 53.050 0.056 0.000 0.920 93 N CB 0.114 38.633 38.487 0.053 0.000 0.963 93 N HN 0.452 nan 8.380 nan 0.000 0.447 94 E N -0.573 119.650 120.200 0.038 0.000 2.558 94 E HA 0.138 4.488 4.350 -0.000 0.000 0.205 94 E C 0.707 177.339 176.600 0.053 0.000 1.006 94 E CA -0.220 56.206 56.400 0.043 0.000 0.961 94 E CB 0.882 30.604 29.700 0.035 0.000 1.044 94 E HN 0.314 nan 8.360 nan 0.000 0.465 95 G N 2.491 111.331 108.800 0.067 0.000 2.162 95 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 95 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 95 G C 0.082 175.028 174.900 0.077 0.000 0.976 95 G CA 0.119 45.261 45.100 0.069 0.000 0.655 95 G HN 0.162 nan 8.290 nan 0.000 0.533 96 K N 0.413 120.874 120.400 0.102 0.000 2.248 96 K HA 0.405 4.725 4.320 -0.000 0.000 0.281 96 K C 0.038 176.732 176.600 0.157 0.000 1.054 96 K CA -0.424 55.927 56.287 0.108 0.000 0.903 96 K CB 1.427 33.997 32.500 0.117 0.000 1.077 96 K HN 0.166 nan 8.250 nan 0.000 0.474 97 K N 5.559 126.009 120.400 0.082 0.000 2.484 97 K HA 0.247 4.567 4.320 -0.000 0.000 0.226 97 K C -0.639 175.942 176.600 -0.032 0.000 1.031 97 K CA -0.371 55.962 56.287 0.077 0.000 1.026 97 K CB 0.301 32.836 32.500 0.059 0.000 1.412 97 K HN 0.555 nan 8.250 nan 0.000 0.492 98 I N 3.231 123.704 120.570 -0.161 0.000 2.496 98 I HA 0.071 4.241 4.170 -0.000 0.000 0.285 98 I C 0.099 176.095 176.117 -0.202 0.000 1.080 98 I CA 0.164 61.298 61.300 -0.277 0.000 1.404 98 I CB 0.894 38.539 38.000 -0.591 0.000 1.403 98 I HN 0.475 nan 8.210 nan 0.000 0.539 99 E N 5.205 125.320 120.200 -0.142 0.000 2.248 99 E HA 0.205 4.555 4.350 -0.000 0.000 0.267 99 E C -1.219 175.322 176.600 -0.099 0.000 0.877 99 E CA -0.864 55.477 56.400 -0.099 0.000 0.759 99 E CB 1.459 31.121 29.700 -0.063 0.000 1.182 99 E HN 0.471 nan 8.360 nan 0.000 0.418 100 D N 2.703 123.051 120.400 -0.087 0.000 2.980 100 D HA -0.220 4.420 4.640 -0.000 0.000 0.218 100 D C -0.542 175.703 176.300 -0.093 0.000 1.225 100 D CA 1.382 55.334 54.000 -0.080 0.000 0.804 100 D CB -0.435 40.329 40.800 -0.061 0.000 0.906 100 D HN 0.510 nan 8.370 nan 0.000 0.396 101 E N 0.625 120.756 120.200 -0.115 0.000 2.321 101 E HA 0.381 4.731 4.350 -0.000 0.000 0.278 101 E C -2.751 173.774 176.600 -0.125 0.000 0.902 101 E CA -1.839 54.490 56.400 -0.118 0.000 0.758 101 E CB 2.579 32.193 29.700 -0.144 0.000 1.213 101 E HN -0.125 nan 8.360 nan 0.000 0.426 102 P HA 0.144 nan 4.420 nan 0.000 0.274 102 P C 0.426 177.646 177.300 -0.133 0.000 1.237 102 P CA -0.063 62.950 63.100 -0.145 0.000 0.793 102 P CB 1.284 32.908 31.700 -0.127 0.000 0.977 103 I N 0.184 120.634 120.570 -0.199 0.000 2.339 103 I HA -0.033 4.137 4.170 -0.000 0.000 0.245 103 I C 0.651 176.718 176.117 -0.084 0.000 1.096 103 I CA 1.173 62.408 61.300 -0.109 0.000 1.408 103 I CB 0.099 37.967 38.000 -0.221 0.000 1.092 103 I HN 0.028 nan 8.210 nan 0.000 0.423 104 V N 2.336 122.163 119.914 -0.146 0.000 2.398 104 V HA 0.298 4.418 4.120 -0.000 0.000 0.282 104 V C -2.483 173.561 176.094 -0.084 0.000 1.014 104 V CA -1.543 60.702 62.300 -0.091 0.000 0.838 104 V CB 1.061 32.792 31.823 -0.153 0.000 1.018 104 V HN -0.017 nan 8.190 nan 0.000 0.432 105 P HA 0.205 nan 4.420 nan 0.000 0.262 105 P C 1.136 178.420 177.300 -0.026 0.000 1.182 105 P CA 1.605 64.678 63.100 -0.044 0.000 0.761 105 P CB 0.693 32.375 31.700 -0.029 0.000 0.795 106 G N 1.740 110.523 108.800 -0.028 0.000 2.234 106 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 106 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 106 G C 0.528 175.432 174.900 0.006 0.000 0.987 106 G CA 0.119 45.214 45.100 -0.009 0.000 0.625 106 G HN 0.857 nan 8.290 nan 0.000 0.532 107 A N 0.717 123.541 122.820 0.006 0.000 2.296 107 A HA 0.733 5.053 4.320 -0.000 0.000 0.264 107 A C -1.472 176.121 177.584 0.014 0.000 1.097 107 A CA -0.627 51.443 52.037 0.054 0.000 0.811 107 A CB 0.046 19.059 19.000 0.023 0.000 1.072 107 A HN 0.212 nan 8.150 nan 0.000 0.495 108 P HA 0.084 nan 4.420 nan 0.000 0.265 108 P C 0.751 177.975 177.300 -0.127 0.000 1.187 108 P CA 0.313 63.309 63.100 -0.174 0.000 0.766 108 P CB 0.336 31.754 31.700 -0.470 0.000 0.820 109 T N 0.335 114.806 114.554 -0.139 0.000 2.849 109 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 109 T C 0.719 175.362 174.700 -0.095 0.000 1.066 109 T CA 1.698 63.725 62.100 -0.121 0.000 1.130 109 T CB -0.142 68.660 68.868 -0.111 0.000 0.864 109 T HN 0.668 nan 8.240 nan 0.000 0.481 110 A N -0.614 122.115 122.820 -0.152 0.000 2.601 110 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 110 A C -2.195 175.191 177.584 -0.330 0.000 1.075 110 A CA -0.886 51.092 52.037 -0.097 0.000 0.671 110 A CB 0.955 19.873 19.000 -0.137 0.000 1.277 110 A HN 0.240 nan 8.150 nan 0.000 0.417 111 Y N -0.678 119.594 120.300 -0.046 0.000 2.442 111 Y HA 0.579 5.129 4.550 -0.000 0.000 0.344 111 Y C -0.455 175.419 175.900 -0.043 0.000 0.976 111 Y CA -0.390 57.648 58.100 -0.104 0.000 1.040 111 Y CB 2.156 40.545 38.460 -0.118 0.000 1.228 111 Y HN 0.646 nan 8.280 nan 0.000 0.451 112 F N 1.317 121.390 119.950 0.205 0.000 2.399 112 F HA 0.227 4.754 4.527 -0.000 0.000 0.342 112 F C 0.973 176.843 175.800 0.116 0.000 1.106 112 F CA -0.538 57.541 58.000 0.133 0.000 1.196 112 F CB 1.170 40.227 39.000 0.095 0.000 1.163 112 F HN 0.380 nan 8.300 nan 0.000 0.547 113 S N 0.940 116.832 115.700 0.321 0.000 2.560 113 S HA 0.003 4.473 4.470 -0.000 0.000 0.284 113 S C 0.921 175.603 174.600 0.138 0.000 1.327 113 S CA -0.204 58.108 58.200 0.188 0.000 1.055 113 S CB 0.529 63.822 63.200 0.155 0.000 0.868 113 S HN 0.791 nan 8.310 nan 0.000 0.506 114 T N 3.232 117.837 114.554 0.087 0.000 3.105 114 T HA 0.333 4.683 4.350 -0.000 0.000 0.253 114 T C 0.534 175.250 174.700 0.027 0.000 1.047 114 T CA -0.321 61.812 62.100 0.055 0.000 0.944 114 T CB -0.414 68.475 68.868 0.036 0.000 1.016 114 T HN 0.457 nan 8.240 nan 0.000 0.544 115 L N 2.560 123.799 121.223 0.026 0.000 2.418 115 L HA 0.364 4.704 4.340 -0.000 0.000 0.265 115 L C -1.804 175.065 176.870 -0.002 0.000 1.143 115 L CA -2.446 52.396 54.840 0.004 0.000 0.809 115 L CB 0.532 42.590 42.059 -0.000 0.000 1.124 115 L HN -0.047 nan 8.230 nan 0.000 0.456 116 P HA 0.065 nan 4.420 nan 0.000 0.231 116 P C 0.996 178.279 177.300 -0.028 0.000 1.811 116 P CA -0.107 62.980 63.100 -0.021 0.000 1.051 116 P CB -0.231 31.455 31.700 -0.023 0.000 1.951 117 I N -0.625 119.931 120.570 -0.023 0.000 2.194 117 I HA -0.256 3.914 4.170 -0.000 0.000 0.246 117 I C 1.566 177.657 176.117 -0.043 0.000 1.093 117 I CA 1.501 62.785 61.300 -0.026 0.000 1.355 117 I CB -0.763 37.232 38.000 -0.009 0.000 1.046 117 I HN -0.076 nan 8.210 nan 0.000 0.413 118 K N 1.796 122.170 120.400 -0.044 0.000 2.057 118 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 118 K C 2.079 178.639 176.600 -0.066 0.000 1.050 118 K CA 1.493 57.749 56.287 -0.052 0.000 0.935 118 K CB -0.373 32.103 32.500 -0.039 0.000 0.715 118 K HN 0.515 nan 8.250 nan 0.000 0.439 119 K N 0.517 120.885 120.400 -0.052 0.000 2.097 119 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 119 K C 2.271 178.832 176.600 -0.066 0.000 1.050 119 K CA 0.910 57.166 56.287 -0.052 0.000 0.938 119 K CB -0.146 32.333 32.500 -0.036 0.000 0.718 119 K HN 0.066 nan 8.250 nan 0.000 0.442 120 I N 1.162 121.693 120.570 -0.066 0.000 2.179 120 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 120 I C 2.688 178.738 176.117 -0.111 0.000 1.088 120 I CA 1.188 62.445 61.300 -0.071 0.000 1.357 120 I CB -0.183 37.782 38.000 -0.058 0.000 1.051 120 I HN 0.237 nan 8.210 nan 0.000 0.409 121 M N 0.756 120.266 119.600 -0.150 0.000 2.108 121 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 121 M C 2.398 178.405 176.300 -0.488 0.000 1.066 121 M CA 1.815 56.939 55.300 -0.293 0.000 1.107 121 M CB -0.188 32.257 32.600 -0.258 0.000 1.356 121 M HN 0.007 nan 8.290 nan 0.000 0.406 122 K N 0.797 121.023 120.400 -0.290 0.000 2.026 122 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 122 K C 1.921 178.466 176.600 -0.091 0.000 1.048 122 K CA 1.868 58.041 56.287 -0.189 0.000 0.929 122 K CB -0.309 32.143 32.500 -0.080 0.000 0.713 122 K HN 0.227 nan 8.250 nan 0.000 0.439 123 K N 1.081 121.437 120.400 -0.073 0.000 2.057 123 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 123 K C 2.254 178.850 176.600 -0.006 0.000 1.049 123 K CA 1.060 57.330 56.287 -0.028 0.000 0.931 123 K CB -0.339 32.142 32.500 -0.031 0.000 0.714 123 K HN 0.161 nan 8.250 nan 0.000 0.440 124 L N -0.299 120.907 121.223 -0.029 0.000 2.012 124 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 124 L C 2.326 179.277 176.870 0.135 0.000 1.073 124 L CA 1.794 56.652 54.840 0.030 0.000 0.748 124 L CB -0.587 41.482 42.059 0.017 0.000 0.891 124 L HN 0.437 nan 8.230 nan 0.000 0.431 125 H N -0.437 118.643 119.070 0.017 0.000 2.352 125 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 125 H C 2.093 177.429 175.328 0.015 0.000 1.097 125 H CA 1.141 57.202 56.048 0.021 0.000 1.311 125 H CB 0.154 29.931 29.762 0.025 0.000 1.377 125 H HN 0.432 nan 8.280 nan 0.000 0.504 126 E N 0.469 120.752 120.200 0.139 0.000 2.265 126 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 126 E C 1.668 178.299 176.600 0.053 0.000 0.996 126 E CA 0.333 56.778 56.400 0.074 0.000 0.832 126 E CB 0.225 29.953 29.700 0.046 0.000 0.756 126 E HN 0.298 nan 8.360 nan 0.000 0.491 127 R N -0.384 120.149 120.500 0.055 0.000 2.317 127 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 127 R C 0.982 177.306 176.300 0.039 0.000 0.914 127 R CA 0.640 56.761 56.100 0.036 0.000 1.060 127 R CB 0.511 30.827 30.300 0.026 0.000 1.015 127 R HN 0.260 nan 8.270 nan 0.000 0.498 128 G N 1.698 110.529 108.800 0.052 0.000 2.147 128 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 128 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 128 G C 0.090 175.017 174.900 0.045 0.000 1.005 128 G CA -0.061 45.062 45.100 0.038 0.000 0.713 128 G HN 0.307 nan 8.290 nan 0.000 0.515 129 I N 2.460 123.076 120.570 0.076 0.000 2.328 129 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 129 I C -1.770 174.431 176.117 0.141 0.000 1.012 129 I CA -2.428 58.922 61.300 0.085 0.000 1.195 129 I CB 1.652 39.693 38.000 0.069 0.000 1.350 129 I HN -0.091 nan 8.210 nan 0.000 0.464 130 P HA 0.218 nan 4.420 nan 0.000 0.267 130 P C -0.854 176.575 177.300 0.215 0.000 1.209 130 P CA 0.057 63.229 63.100 0.121 0.000 0.763 130 P CB 1.266 33.013 31.700 0.078 0.000 0.816 131 A N 3.851 126.880 122.820 0.347 0.000 2.604 131 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 131 A C -1.620 176.213 177.584 0.416 0.000 1.067 131 A CA -0.632 51.577 52.037 0.287 0.000 0.683 131 A CB 1.328 20.413 19.000 0.141 0.000 1.281 131 A HN 0.620 nan 8.150 nan 0.000 0.407 132 Y N -0.129 120.260 120.300 0.148 0.000 2.655 132 Y HA 0.811 5.361 4.550 -0.000 0.000 0.336 132 Y C -1.043 174.910 175.900 0.090 0.000 1.154 132 Y CA -1.714 56.461 58.100 0.124 0.000 1.055 132 Y CB 0.906 39.434 38.460 0.112 0.000 1.295 132 Y HN 0.436 nan 8.280 nan 0.000 0.465 133 I N 2.579 123.257 120.570 0.181 0.000 2.325 133 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 133 I C 0.236 176.450 176.117 0.162 0.000 1.019 133 I CA -0.052 61.298 61.300 0.084 0.000 1.302 133 I CB 0.987 39.044 38.000 0.096 0.000 1.401 133 I HN 0.721 nan 8.210 nan 0.000 0.485 134 S N 5.106 120.840 115.700 0.056 0.000 2.508 134 S HA 0.347 4.817 4.470 -0.000 0.000 0.284 134 S C 0.669 175.356 174.600 0.145 0.000 1.192 134 S CA -0.515 57.770 58.200 0.142 0.000 1.070 134 S CB 0.425 63.676 63.200 0.085 0.000 1.004 134 S HN 0.631 nan 8.310 nan 0.000 0.493 135 N N 1.939 120.730 118.700 0.152 0.000 2.230 135 N HA 0.179 4.919 4.740 -0.000 0.000 0.202 135 N C -0.875 174.709 175.510 0.123 0.000 1.119 135 N CA -0.185 52.949 53.050 0.139 0.000 0.851 135 N CB 0.714 39.278 38.487 0.128 0.000 0.990 135 N HN 0.386 nan 8.380 nan 0.000 0.497 136 S N -0.295 115.472 115.700 0.111 0.000 2.626 136 S HA 0.518 4.988 4.470 -0.000 0.000 0.275 136 S C -0.572 174.073 174.600 0.074 0.000 1.175 136 S CA -0.657 57.594 58.200 0.084 0.000 0.982 136 S CB 1.110 64.347 63.200 0.061 0.000 1.093 136 S HN 0.138 nan 8.310 nan 0.000 0.472 137 A N 3.148 126.011 122.820 0.071 0.000 2.370 137 A HA 0.679 4.999 4.320 -0.000 0.000 0.238 137 A C 1.323 178.922 177.584 0.024 0.000 1.289 137 A CA 0.501 52.581 52.037 0.071 0.000 0.885 137 A CB -1.216 17.781 19.000 -0.005 0.000 0.961 137 A HN 2.192 nan 8.150 nan 0.000 0.499 138 G N -1.061 107.747 108.800 0.015 0.000 2.725 138 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 138 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 138 G C -0.133 174.794 174.900 0.045 0.000 1.357 138 G CA -0.197 44.911 45.100 0.014 0.000 0.866 138 G HN 0.658 nan 8.290 nan 0.000 0.548 139 L N 0.216 121.483 121.223 0.073 0.000 3.291 139 L HA 0.379 4.718 4.340 -0.000 0.000 0.307 139 L C 0.401 177.397 176.870 0.210 0.000 1.303 139 L CA -0.421 54.478 54.840 0.098 0.000 0.949 139 L CB 0.127 42.214 42.059 0.047 0.000 1.375 139 L HN 0.578 nan 8.230 nan 0.000 0.596 140 Y N -0.296 120.025 120.300 0.036 0.000 3.052 140 Y HA 0.326 4.876 4.550 -0.000 0.000 0.361 140 Y C 1.280 177.164 175.900 -0.028 0.000 1.255 140 Y CA -0.208 57.917 58.100 0.041 0.000 1.111 140 Y CB 0.365 38.759 38.460 -0.110 0.000 1.361 140 Y HN -0.090 nan 8.280 nan 0.000 0.810 141 L N -0.189 120.558 121.223 -0.793 0.000 2.156 141 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 141 L C 2.237 178.967 176.870 -0.234 0.000 1.095 141 L CA 1.462 55.865 54.840 -0.730 0.000 0.770 141 L CB -0.551 40.721 42.059 -1.311 0.000 0.914 141 L HN 0.470 nan 8.230 nan 0.000 0.439 142 S N -0.128 115.406 115.700 -0.277 0.000 2.348 142 S HA -0.228 4.242 4.470 -0.000 0.000 0.221 142 S C 1.775 176.187 174.600 -0.313 0.000 1.033 142 S CA 1.862 59.898 58.200 -0.273 0.000 1.010 142 S CB -0.465 62.473 63.200 -0.435 0.000 0.891 142 S HN 0.496 nan 8.310 nan 0.000 0.442 143 N N 0.228 118.844 118.700 -0.139 0.000 2.166 143 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 143 N C 1.601 177.196 175.510 0.140 0.000 1.019 143 N CA 1.228 54.270 53.050 -0.012 0.000 0.856 143 N CB -0.392 38.127 38.487 0.053 0.000 0.993 143 N HN 0.441 nan 8.380 nan 0.000 0.426 144 Y N 0.967 121.292 120.300 0.042 0.000 2.081 144 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 144 Y C 2.281 178.250 175.900 0.116 0.000 1.163 144 Y CA 2.346 60.509 58.100 0.106 0.000 1.135 144 Y CB -0.792 37.744 38.460 0.126 0.000 0.970 144 Y HN 0.090 nan 8.280 nan 0.000 0.498 145 V N -1.163 118.849 119.914 0.163 0.000 2.427 145 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 145 V C 2.375 178.413 176.094 -0.093 0.000 1.051 145 V CA 2.033 64.318 62.300 -0.025 0.000 1.048 145 V CB -1.038 30.832 31.823 0.078 0.000 0.666 145 V HN 0.608 nan 8.190 nan 0.000 0.456 146 M N -0.658 118.991 119.600 0.081 0.000 2.108 146 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 146 M C 2.292 178.652 176.300 0.100 0.000 1.066 146 M CA 2.535 57.926 55.300 0.153 0.000 1.107 146 M CB -0.374 32.332 32.600 0.177 0.000 1.356 146 M HN 0.523 nan 8.290 nan 0.000 0.406 147 Y N 0.905 121.218 120.300 0.021 0.000 2.163 147 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 147 Y C 1.874 177.775 175.900 0.002 0.000 1.136 147 Y CA 1.897 60.032 58.100 0.057 0.000 1.147 147 Y CB -0.312 38.181 38.460 0.055 0.000 0.987 147 Y HN 0.188 nan 8.280 nan 0.000 0.509 148 L N -1.003 120.236 121.223 0.027 0.000 2.083 148 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 148 L C 2.800 179.610 176.870 -0.100 0.000 1.083 148 L CA 1.626 56.434 54.840 -0.054 0.000 0.752 148 L CB -0.757 41.193 42.059 -0.181 0.000 0.899 148 L HN 0.224 nan 8.230 nan 0.000 0.433 149 S N -0.029 115.587 115.700 -0.140 0.000 2.355 149 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 149 S C 1.975 176.497 174.600 -0.131 0.000 1.031 149 S CA 1.077 59.220 58.200 -0.095 0.000 0.993 149 S CB -0.144 63.066 63.200 0.018 0.000 0.859 149 S HN 0.293 nan 8.310 nan 0.000 0.453 150 L N 0.355 121.441 121.223 -0.228 0.000 2.141 150 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 150 L C 2.520 178.912 176.870 -0.796 0.000 1.094 150 L CA 1.620 56.198 54.840 -0.438 0.000 0.763 150 L CB -0.533 41.271 42.059 -0.424 0.000 0.908 150 L HN 0.451 nan 8.230 nan 0.000 0.437 151 H N -1.171 117.379 119.070 -0.868 0.000 2.389 151 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 151 H C 2.266 177.360 175.328 -0.391 0.000 1.081 151 H CA 1.929 57.538 56.048 -0.731 0.000 1.345 151 H CB 0.037 29.564 29.762 -0.392 0.000 1.393 151 H HN 0.318 nan 8.280 nan 0.000 0.520 152 H N -0.963 117.874 119.070 -0.389 0.000 2.353 152 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 152 H C 2.574 177.627 175.328 -0.459 0.000 1.090 152 H CA 1.808 57.617 56.048 -0.398 0.000 1.327 152 H CB -0.185 29.388 29.762 -0.315 0.000 1.383 152 H HN 0.315 nan 8.280 nan 0.000 0.508 153 S N -0.627 114.907 115.700 -0.275 0.000 2.356 153 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 153 S C 2.362 176.786 174.600 -0.293 0.000 1.032 153 S CA 1.112 59.157 58.200 -0.257 0.000 1.005 153 S CB -0.643 62.444 63.200 -0.189 0.000 0.867 153 S HN 0.598 nan 8.310 nan 0.000 0.449 154 A N 0.446 123.041 122.820 -0.376 0.000 1.969 154 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 154 A C 2.397 179.815 177.584 -0.276 0.000 1.169 154 A CA 2.196 54.064 52.037 -0.281 0.000 0.635 154 A CB -1.158 17.687 19.000 -0.257 0.000 0.810 154 A HN 0.774 nan 8.150 nan 0.000 0.445 155 T N -4.315 109.983 114.554 -0.427 0.000 3.040 155 T HA 0.169 4.519 4.350 -0.000 0.000 0.252 155 T C 1.502 175.991 174.700 -0.351 0.000 1.064 155 T CA 0.765 62.635 62.100 -0.383 0.000 1.110 155 T CB 0.095 68.659 68.868 -0.507 0.000 0.921 155 T HN 0.316 nan 8.240 nan 0.000 0.480 156 K N 0.501 120.623 120.400 -0.464 0.000 2.360 156 K HA 0.359 4.679 4.320 -0.000 0.000 0.196 156 K C 1.574 178.040 176.600 -0.223 0.000 1.049 156 K CA 0.593 56.621 56.287 -0.433 0.000 1.049 156 K CB 0.855 32.830 32.500 -0.875 0.000 0.881 156 K HN 0.507 nan 8.250 nan 0.000 0.542 157 G N 2.018 110.702 108.800 -0.193 0.000 2.176 157 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 157 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 157 G C -0.146 174.795 174.900 0.067 0.000 0.979 157 G CA 0.868 45.944 45.100 -0.039 0.000 0.641 157 G HN 0.408 nan 8.290 nan 0.000 0.530 158 Y N -1.468 118.811 120.300 -0.036 0.000 2.552 158 Y HA 0.763 5.313 4.550 -0.000 0.000 0.337 158 Y C -2.935 173.017 175.900 0.086 0.000 1.094 158 Y CA -2.650 55.453 58.100 0.005 0.000 1.028 158 Y CB 0.987 39.449 38.460 0.003 0.000 1.321 158 Y HN 0.089 nan 8.280 nan 0.000 0.456 159 P HA 0.167 nan 4.420 nan 0.000 0.272 159 P C -0.458 176.877 177.300 0.058 0.000 1.230 159 P CA -0.203 62.980 63.100 0.139 0.000 0.788 159 P CB 1.890 33.627 31.700 0.062 0.000 0.949 160 K N 0.605 121.037 120.400 0.053 0.000 2.097 160 K HA 0.016 4.335 4.320 -0.000 0.000 0.205 160 K C 0.973 177.575 176.600 0.004 0.000 1.050 160 K CA 1.399 57.700 56.287 0.023 0.000 0.938 160 K CB -0.148 32.364 32.500 0.020 0.000 0.718 160 K HN 0.499 nan 8.250 nan 0.000 0.442 161 M N -0.036 119.565 119.600 0.000 0.000 2.395 161 M HA 0.246 4.726 4.480 -0.000 0.000 0.307 161 M C -0.969 175.322 176.300 -0.015 0.000 1.091 161 M CA -0.527 54.769 55.300 -0.007 0.000 0.919 161 M CB 2.554 35.147 32.600 -0.010 0.000 1.662 161 M HN -0.174 nan 8.290 nan 0.000 0.440 162 S N 1.135 116.832 115.700 -0.004 0.000 2.536 162 S HA 0.959 5.429 4.470 -0.000 0.000 0.271 162 S C -0.985 173.647 174.600 0.054 0.000 1.134 162 S CA -0.330 57.877 58.200 0.011 0.000 0.897 162 S CB 2.004 65.220 63.200 0.027 0.000 1.094 162 S HN 1.003 nan 8.310 nan 0.000 0.473 163 G N 1.749 110.595 108.800 0.076 0.000 2.550 163 G HA2 0.654 4.614 3.960 -0.000 0.000 0.293 163 G HA3 0.654 4.614 3.960 -0.000 0.000 0.293 163 G C -2.367 172.643 174.900 0.184 0.000 1.402 163 G CA -0.522 44.656 45.100 0.130 0.000 0.784 163 G HN 0.653 nan 8.290 nan 0.000 0.482 164 F N -0.136 119.848 119.950 0.056 0.000 2.578 164 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 164 F C -0.744 175.041 175.800 -0.025 0.000 1.094 164 F CA -1.064 56.953 58.000 0.029 0.000 0.923 164 F CB 1.983 41.006 39.000 0.038 0.000 1.230 164 F HN 0.337 nan 8.300 nan 0.000 0.450 165 I N 4.826 125.261 120.570 -0.224 0.000 2.466 165 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 165 I C -1.077 175.031 176.117 -0.015 0.000 1.026 165 I CA -0.601 60.670 61.300 -0.048 0.000 1.078 165 I CB 2.005 39.934 38.000 -0.118 0.000 1.249 165 I HN 0.602 nan 8.210 nan 0.000 0.429 166 H N 4.094 123.300 119.070 0.226 0.000 2.463 166 H HA 0.627 5.183 4.556 -0.000 0.000 0.332 166 H C -0.559 174.836 175.328 0.111 0.000 1.127 166 H CA -0.484 55.712 56.048 0.248 0.000 1.238 166 H CB 1.999 31.899 29.762 0.230 0.000 1.478 166 H HN 0.376 nan 8.280 nan 0.000 0.499 167 V N 1.610 121.684 119.914 0.267 0.000 2.815 167 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 167 V C -2.844 173.338 176.094 0.146 0.000 1.064 167 V CA -2.722 59.676 62.300 0.163 0.000 0.952 167 V CB 2.033 33.932 31.823 0.128 0.000 1.020 167 V HN 0.578 nan 8.190 nan 0.000 0.439 168 P HA 0.336 nan 4.420 nan 0.000 0.277 168 P C -1.017 176.355 177.300 0.120 0.000 1.276 168 P CA -0.235 62.916 63.100 0.086 0.000 0.788 168 P CB 0.168 31.941 31.700 0.122 0.000 1.114 169 Y N -0.257 120.101 120.300 0.097 0.000 2.511 169 Y HA 0.072 4.622 4.550 0.000 0.000 0.347 169 Y C 1.199 177.151 175.900 0.086 0.000 1.257 169 Y CA 0.258 58.406 58.100 0.081 0.000 1.469 169 Y CB -0.471 38.018 38.460 0.049 0.000 1.353 169 Y HN 0.132 nan 8.280 nan 0.000 0.617 170 I N 0.235 120.970 120.570 0.275 0.000 2.566 170 I HA 0.364 4.534 4.170 -0.000 0.000 0.303 170 I C -2.125 174.070 176.117 0.130 0.000 0.983 170 I CA -2.486 58.927 61.300 0.189 0.000 1.235 170 I CB 1.291 39.406 38.000 0.191 0.000 1.386 170 I HN 0.318 nan 8.210 nan 0.000 0.494 171 P HA -0.279 nan 4.420 nan 0.000 0.217 171 P C 1.191 178.498 177.300 0.011 0.000 1.158 171 P CA 2.236 65.365 63.100 0.049 0.000 0.887 171 P CB -0.098 31.632 31.700 0.049 0.000 0.792 172 E N -0.125 120.085 120.200 0.017 0.000 2.267 172 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 172 E C 1.733 178.307 176.600 -0.043 0.000 0.998 172 E CA 0.951 57.345 56.400 -0.010 0.000 0.830 172 E CB -0.927 28.772 29.700 -0.002 0.000 0.751 172 E HN 0.414 nan 8.360 nan 0.000 0.491 173 Q N -0.059 119.709 119.800 -0.054 0.000 2.435 173 Q HA 0.006 4.346 4.340 -0.000 0.000 0.207 173 Q C 1.826 177.650 176.000 -0.294 0.000 0.956 173 Q CA 0.354 56.069 55.803 -0.148 0.000 0.917 173 Q CB 0.234 28.910 28.738 -0.103 0.000 0.997 173 Q HN 0.393 nan 8.270 nan 0.000 0.497 174 I N 0.311 120.754 120.570 -0.213 0.000 2.852 174 I HA -0.147 4.023 4.170 -0.000 0.000 0.264 174 I C 1.987 178.022 176.117 -0.137 0.000 1.179 174 I CA 0.537 61.709 61.300 -0.212 0.000 1.480 174 I CB -0.675 37.257 38.000 -0.113 0.000 1.111 174 I HN 0.176 nan 8.210 nan 0.000 0.441 175 I N 1.586 122.098 120.570 -0.097 0.000 2.087 175 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 175 I C 2.056 178.131 176.117 -0.071 0.000 1.054 175 I CA 1.764 63.024 61.300 -0.068 0.000 1.311 175 I CB -1.409 36.561 38.000 -0.050 0.000 1.024 175 I HN 0.241 nan 8.210 nan 0.000 0.402 176 D N 0.705 121.055 120.400 -0.084 0.000 2.310 176 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 176 D C 2.044 178.295 176.300 -0.081 0.000 0.965 176 D CA 0.614 54.570 54.000 -0.074 0.000 0.879 176 D CB -0.049 40.707 40.800 -0.073 0.000 0.921 176 D HN 0.370 nan 8.370 nan 0.000 0.510 177 K N 0.518 120.851 120.400 -0.111 0.000 2.155 177 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 177 K C 1.187 177.748 176.600 -0.066 0.000 1.052 177 K CA 0.074 56.297 56.287 -0.105 0.000 0.948 177 K CB 0.182 32.587 32.500 -0.158 0.000 0.728 177 K HN 0.253 nan 8.250 nan 0.000 0.448 178 I N 0.968 121.502 120.570 -0.059 0.000 2.618 178 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 178 I C 1.465 177.563 176.117 -0.031 0.000 1.146 178 I CA 0.855 62.132 61.300 -0.039 0.000 1.425 178 I CB 0.365 38.344 38.000 -0.034 0.000 1.383 178 I HN 0.457 nan 8.210 nan 0.000 0.562 179 G N 5.073 113.859 108.800 -0.023 0.000 2.358 179 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.224 179 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.224 179 G C 1.014 175.903 174.900 -0.019 0.000 1.073 179 G CA -0.038 45.051 45.100 -0.019 0.000 0.635 179 G HN 0.606 nan 8.290 nan 0.000 0.509 180 K N 1.181 121.567 120.400 -0.024 0.000 2.574 180 K HA 0.336 4.656 4.320 -0.000 0.000 0.193 180 K C 1.646 178.237 176.600 -0.016 0.000 1.035 180 K CA 0.790 57.064 56.287 -0.021 0.000 0.982 180 K CB -0.241 32.241 32.500 -0.029 0.000 0.795 180 K HN 1.536 nan 8.250 nan 0.000 0.491 181 G N 1.414 110.206 108.800 -0.014 0.000 2.167 181 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.194 181 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.194 181 G C -0.429 174.467 174.900 -0.006 0.000 1.027 181 G CA 0.025 45.120 45.100 -0.009 0.000 0.717 181 G HN 0.304 nan 8.290 nan 0.000 0.501 182 Q N -1.434 118.360 119.800 -0.009 0.000 2.805 182 Q HA 0.498 4.838 4.340 -0.000 0.000 0.257 182 Q C -1.441 174.554 176.000 -0.009 0.000 0.977 182 Q CA -0.464 55.338 55.803 -0.003 0.000 0.901 182 Q CB 1.505 30.246 28.738 0.006 0.000 1.778 182 Q HN 0.761 nan 8.270 nan 0.000 0.441 183 V N 4.586 124.500 119.914 0.002 0.000 2.276 183 V HA 0.495 4.615 4.120 -0.000 0.000 0.268 183 V C -2.145 173.964 176.094 0.025 0.000 1.032 183 V CA -1.235 61.065 62.300 -0.000 0.000 0.810 183 V CB 0.771 32.594 31.823 0.000 0.000 1.060 183 V HN 0.701 nan 8.190 nan 0.000 0.446 184 P HA 0.319 nan 4.420 nan 0.000 0.272 184 P C -2.543 174.831 177.300 0.123 0.000 1.230 184 P CA -0.991 62.179 63.100 0.117 0.000 0.788 184 P CB 0.030 31.868 31.700 0.230 0.000 0.949 185 P HA 0.194 nan 4.420 nan 0.000 0.272 185 P C -0.631 176.770 177.300 0.169 0.000 1.230 185 P CA -0.033 63.139 63.100 0.121 0.000 0.788 185 P CB 0.544 32.306 31.700 0.104 0.000 0.949 186 S N 0.659 116.440 115.700 0.135 0.000 2.607 186 S HA 0.831 5.300 4.470 -0.000 0.000 0.273 186 S C -1.116 173.556 174.600 0.120 0.000 1.148 186 S CA -0.827 57.465 58.200 0.154 0.000 0.833 186 S CB 1.522 64.800 63.200 0.129 0.000 1.130 186 S HN 0.463 nan 8.310 nan 0.000 0.470 187 M N 2.421 122.097 119.600 0.125 0.000 2.421 187 M HA 0.487 4.967 4.480 -0.000 0.000 0.287 187 M C -0.449 175.913 176.300 0.104 0.000 1.183 187 M CA -0.370 54.990 55.300 0.100 0.000 0.916 187 M CB 2.288 34.945 32.600 0.095 0.000 1.701 187 M HN 1.085 nan 8.290 nan 0.000 0.470 188 S N 2.779 118.529 115.700 0.084 0.000 2.563 188 S HA -0.010 4.459 4.470 -0.000 0.000 0.284 188 S C 0.624 175.287 174.600 0.104 0.000 1.331 188 S CA -0.078 58.181 58.200 0.098 0.000 1.047 188 S CB 0.411 63.655 63.200 0.073 0.000 0.859 188 S HN 0.833 nan 8.310 nan 0.000 0.514 189 Y N 2.461 122.791 120.300 0.049 0.000 2.224 189 Y HA -0.087 4.463 4.550 -0.000 0.000 0.289 189 Y C 1.994 177.916 175.900 0.036 0.000 1.146 189 Y CA 2.231 60.359 58.100 0.047 0.000 1.182 189 Y CB -0.567 37.918 38.460 0.042 0.000 0.983 189 Y HN 0.828 nan 8.280 nan 0.000 0.524 190 E N 0.065 120.248 120.200 -0.029 0.000 2.085 190 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 190 E C 2.339 178.854 176.600 -0.140 0.000 0.994 190 E CA 1.868 58.212 56.400 -0.093 0.000 0.801 190 E CB -0.479 29.237 29.700 0.027 0.000 0.743 190 E HN 0.646 nan 8.360 nan 0.000 0.453 191 M N 0.523 120.076 119.600 -0.079 0.000 2.175 191 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 191 M C 0.838 177.079 176.300 -0.099 0.000 1.063 191 M CA 1.588 56.853 55.300 -0.058 0.000 1.119 191 M CB 0.105 32.700 32.600 -0.008 0.000 1.377 191 M HN -0.054 nan 8.290 nan 0.000 0.415 192 D N 0.641 120.953 120.400 -0.147 0.000 2.097 192 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 192 D C 1.887 178.052 176.300 -0.226 0.000 0.989 192 D CA 1.280 55.186 54.000 -0.157 0.000 0.827 192 D CB -0.573 40.136 40.800 -0.151 0.000 0.966 192 D HN 0.331 nan 8.370 nan 0.000 0.456 193 L N 1.177 122.156 121.223 -0.406 0.000 2.012 193 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 193 L C 2.130 178.896 176.870 -0.174 0.000 1.073 193 L CA 1.848 56.485 54.840 -0.339 0.000 0.748 193 L CB -0.589 41.199 42.059 -0.452 0.000 0.891 193 L HN -0.134 nan 8.230 nan 0.000 0.431 194 E N -0.276 119.838 120.200 -0.143 0.000 2.110 194 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 194 E C 2.092 178.652 176.600 -0.068 0.000 0.988 194 E CA 1.463 57.813 56.400 -0.082 0.000 0.804 194 E CB -0.371 29.294 29.700 -0.058 0.000 0.745 194 E HN 0.552 nan 8.360 nan 0.000 0.458 195 A N 0.010 122.788 122.820 -0.070 0.000 1.908 195 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 195 A C 2.491 180.038 177.584 -0.062 0.000 1.181 195 A CA 1.757 53.763 52.037 -0.051 0.000 0.627 195 A CB -0.806 18.170 19.000 -0.039 0.000 0.818 195 A HN 0.204 nan 8.150 nan 0.000 0.445 196 V N 0.067 119.933 119.914 -0.081 0.000 2.358 196 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 196 V C 2.425 178.474 176.094 -0.075 0.000 1.047 196 V CA 2.301 64.549 62.300 -0.086 0.000 1.035 196 V CB -0.688 31.076 31.823 -0.099 0.000 0.658 196 V HN 0.540 nan 8.190 nan 0.000 0.452 197 K N -0.217 120.141 120.400 -0.069 0.000 2.057 197 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 197 K C 2.097 178.668 176.600 -0.048 0.000 1.049 197 K CA 1.391 57.644 56.287 -0.056 0.000 0.931 197 K CB -0.421 32.048 32.500 -0.051 0.000 0.714 197 K HN 0.320 nan 8.250 nan 0.000 0.440 198 V N 1.444 121.331 119.914 -0.046 0.000 2.343 198 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 198 V C 2.361 178.429 176.094 -0.042 0.000 1.051 198 V CA 2.065 64.343 62.300 -0.038 0.000 1.036 198 V CB -0.693 31.111 31.823 -0.032 0.000 0.654 198 V HN 0.376 nan 8.190 nan 0.000 0.451 199 A N -0.091 122.698 122.820 -0.051 0.000 1.908 199 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 199 A C 2.175 179.727 177.584 -0.054 0.000 1.181 199 A CA 2.044 54.048 52.037 -0.055 0.000 0.627 199 A CB -0.552 18.408 19.000 -0.067 0.000 0.818 199 A HN 0.518 nan 8.150 nan 0.000 0.445 200 I N -0.448 120.088 120.570 -0.057 0.000 2.179 200 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 200 I C 2.526 178.620 176.117 -0.039 0.000 1.088 200 I CA 1.767 63.036 61.300 -0.052 0.000 1.357 200 I CB -0.541 37.428 38.000 -0.052 0.000 1.051 200 I HN 0.436 nan 8.210 nan 0.000 0.409 201 E N 0.366 120.544 120.200 -0.036 0.000 2.058 201 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 201 E C 2.302 178.886 176.600 -0.027 0.000 0.997 201 E CA 1.480 57.862 56.400 -0.029 0.000 0.801 201 E CB -0.150 29.534 29.700 -0.027 0.000 0.746 201 E HN 0.297 nan 8.360 nan 0.000 0.450 202 V N 1.328 121.224 119.914 -0.030 0.000 2.427 202 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 202 V C 2.303 178.381 176.094 -0.027 0.000 1.051 202 V CA 1.747 64.030 62.300 -0.028 0.000 1.048 202 V CB -0.701 31.102 31.823 -0.033 0.000 0.666 202 V HN 0.323 nan 8.190 nan 0.000 0.456 203 A N -0.153 122.649 122.820 -0.031 0.000 1.877 203 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 203 A C 2.230 179.801 177.584 -0.022 0.000 1.186 203 A CA 1.756 53.776 52.037 -0.028 0.000 0.620 203 A CB -0.531 18.448 19.000 -0.036 0.000 0.822 203 A HN 0.485 nan 8.150 nan 0.000 0.443 204 L N -0.760 120.449 121.223 -0.022 0.000 2.017 204 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 204 L C 2.595 179.456 176.870 -0.014 0.000 1.073 204 L CA 1.799 56.629 54.840 -0.017 0.000 0.745 204 L CB -0.611 41.438 42.059 -0.017 0.000 0.894 204 L HN 0.464 nan 8.230 nan 0.000 0.432 205 E N -0.430 119.760 120.200 -0.016 0.000 2.204 205 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 205 E C 1.992 178.585 176.600 -0.012 0.000 0.990 205 E CA 1.033 57.425 56.400 -0.014 0.000 0.821 205 E CB 0.062 29.753 29.700 -0.015 0.000 0.750 205 E HN 0.329 nan 8.360 nan 0.000 0.477 206 E N 0.707 120.899 120.200 -0.014 0.000 2.107 206 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 206 E C 1.746 178.341 176.600 -0.009 0.000 0.982 206 E CA 0.668 57.061 56.400 -0.012 0.000 0.809 206 E CB 0.028 29.719 29.700 -0.014 0.000 0.756 206 E HN 0.194 nan 8.360 nan 0.000 0.459 207 L N -0.101 121.116 121.223 -0.009 0.000 2.313 207 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 207 L C 0.499 177.365 176.870 -0.006 0.000 1.119 207 L CA 0.043 54.879 54.840 -0.006 0.000 0.809 207 L CB -0.186 41.869 42.059 -0.006 0.000 0.933 207 L HN 0.205 nan 8.230 nan 0.000 0.449 208 L N 0.000 121.219 121.223 -0.007 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502