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 1vkj_1_C DATA FIRST_RESID 54 DATA SEQUENCE STQQLPQTII IGVRKGGTRA LLEMLSLHPD VAAAENEVHF FDWEEHYSQG DATA SEQUENCE LGWYLTQMPF SSPHQLTVEK TPAYFTSPKV PERIHSMNPT IRLLLILRDP DATA SEQUENCE SERVLSDYTQ VLYNHLQKHK PYPPIEDLLM RDGRLNLDYK ALNRSLYHAH DATA SEQUENCE MLNWLRFFPL GHIHIVDGDR LIRDPFPEIQ KVERFLKLSP QINASNFYFN DATA SEQUENCE KTKGFYcLRD SGKDRcXXXX XXXXXXXVDP KLLDKLHEYF HEPNKKFFKL DATA SEQUENCE VGRTFDWH 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 54 S HA 0.000 nan 4.470 nan 0.000 0.327 54 S C 0.000 174.598 174.600 -0.003 0.000 1.055 54 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 54 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 55 T N 1.444 115.996 114.554 -0.003 0.000 2.645 55 T HA 0.794 5.144 4.350 -0.000 0.000 0.273 55 T C -0.746 173.951 174.700 -0.005 0.000 0.960 55 T CA -0.620 61.478 62.100 -0.004 0.000 1.051 55 T CB 1.018 69.884 68.868 -0.003 0.000 1.366 55 T HN 0.417 nan 8.240 nan 0.000 0.536 56 Q N 0.635 120.432 119.800 -0.005 0.000 2.331 56 Q HA 0.638 4.978 4.340 -0.000 0.000 0.267 56 Q C -0.567 175.429 176.000 -0.006 0.000 1.006 56 Q CA -0.781 55.018 55.803 -0.006 0.000 0.818 56 Q CB 1.723 30.457 28.738 -0.006 0.000 1.276 56 Q HN 0.925 nan 8.270 nan 0.000 0.450 57 Q N 0.306 120.102 119.800 -0.007 0.000 2.399 57 Q HA 0.812 5.152 4.340 -0.000 0.000 0.276 57 Q C -0.796 175.201 176.000 -0.005 0.000 1.098 57 Q CA -0.411 55.388 55.803 -0.006 0.000 0.827 57 Q CB 1.181 29.915 28.738 -0.007 0.000 1.386 57 Q HN 0.672 nan 8.270 nan 0.000 0.443 58 L N 0.577 121.799 121.223 -0.002 0.000 2.397 58 L HA 0.733 5.072 4.340 -0.000 0.000 0.271 58 L C -1.707 175.164 176.870 0.002 0.000 1.148 58 L CA -1.723 53.118 54.840 0.002 0.000 0.825 58 L CB -0.305 41.757 42.059 0.005 0.000 1.117 58 L HN 0.807 nan 8.230 nan 0.000 0.456 59 P HA 0.264 nan 4.420 nan 0.000 0.255 59 P C 0.952 178.254 177.300 0.004 0.000 1.151 59 P CA 1.257 64.360 63.100 0.005 0.000 0.767 59 P CB 0.367 32.079 31.700 0.019 0.000 0.736 60 Q N 1.872 121.667 119.800 -0.008 0.000 2.187 60 Q HA 0.223 4.563 4.340 -0.000 0.000 0.199 60 Q C 1.236 177.228 176.000 -0.013 0.000 0.957 60 Q CA 1.912 57.708 55.803 -0.012 0.000 0.857 60 Q CB -0.780 27.944 28.738 -0.023 0.000 0.929 60 Q HN 0.680 nan 8.270 nan 0.000 0.453 61 T N -2.141 112.403 114.554 -0.017 0.000 2.932 61 T HA 0.740 5.090 4.350 -0.000 0.000 0.318 61 T C -0.737 173.952 174.700 -0.018 0.000 1.265 61 T CA 0.061 62.147 62.100 -0.022 0.000 1.036 61 T CB 0.932 69.778 68.868 -0.037 0.000 1.209 61 T HN 1.370 nan 8.240 nan 0.000 0.484 62 I N 2.206 122.767 120.570 -0.016 0.000 2.582 62 I HA 0.851 5.021 4.170 -0.000 0.000 0.292 62 I C -0.384 175.697 176.117 -0.059 0.000 1.066 62 I CA -1.447 59.850 61.300 -0.005 0.000 1.053 62 I CB 0.944 39.004 38.000 0.101 0.000 1.241 62 I HN 0.768 nan 8.210 nan 0.000 0.421 63 I N 6.341 126.850 120.570 -0.103 0.000 2.352 63 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 63 I C 1.333 177.329 176.117 -0.202 0.000 1.036 63 I CA 0.122 61.327 61.300 -0.158 0.000 1.336 63 I CB 1.192 39.096 38.000 -0.160 0.000 1.407 63 I HN 0.835 nan 8.210 nan 0.000 0.497 64 I N 2.794 123.227 120.570 -0.228 0.000 3.883 64 I HA 0.566 4.736 4.170 -0.000 0.000 0.326 64 I C 0.773 176.770 176.117 -0.201 0.000 1.283 64 I CA 0.017 61.199 61.300 -0.197 0.000 1.161 64 I CB 0.090 37.891 38.000 -0.332 0.000 1.012 64 I HN 0.721 nan 8.210 nan 0.000 0.421 65 G N 0.881 109.509 108.800 -0.288 0.000 2.302 65 G HA2 0.045 4.005 3.960 -0.000 0.000 0.276 65 G HA3 0.045 4.005 3.960 -0.000 0.000 0.276 65 G C -1.028 173.611 174.900 -0.435 0.000 1.316 65 G CA -0.174 44.764 45.100 -0.270 0.000 0.988 65 G HN 0.075 nan 8.290 nan 0.000 0.479 66 V N 0.721 120.355 119.914 -0.467 0.000 3.441 66 V HA 0.699 4.819 4.120 -0.000 0.000 0.300 66 V C 1.526 177.542 176.094 -0.129 0.000 1.091 66 V CA 0.982 63.139 62.300 -0.238 0.000 1.099 66 V CB 0.857 32.541 31.823 -0.232 0.000 1.138 66 V HN 1.962 nan 8.190 nan 0.000 0.471 67 R N 2.753 123.229 120.500 -0.040 0.000 2.442 67 R HA 0.377 4.717 4.340 -0.000 0.000 0.291 67 R C 0.729 177.000 176.300 -0.047 0.000 1.069 67 R CA 0.144 56.220 56.100 -0.040 0.000 1.022 67 R CB -0.464 29.836 30.300 0.001 0.000 0.976 67 R HN 0.821 nan 8.270 nan 0.000 0.443 68 K N 0.351 120.715 120.400 -0.060 0.000 3.192 68 K HA -0.126 4.194 4.320 -0.000 0.000 0.278 68 K C 0.974 177.532 176.600 -0.070 0.000 1.164 68 K CA 1.380 57.634 56.287 -0.055 0.000 0.816 68 K CB -2.064 30.421 32.500 -0.026 0.000 1.256 68 K HN 1.082 nan 8.250 nan 0.000 0.497 69 G N -0.670 108.068 108.800 -0.104 0.000 3.126 69 G HA2 0.389 4.349 3.960 -0.000 0.000 0.224 69 G HA3 0.389 4.349 3.960 -0.000 0.000 0.224 69 G C 0.915 175.755 174.900 -0.101 0.000 1.142 69 G CA 0.771 45.796 45.100 -0.124 0.000 0.759 69 G HN 0.899 nan 8.290 nan 0.000 0.550 70 G N 0.001 108.744 108.800 -0.095 0.000 2.143 70 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.175 70 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.175 70 G C 1.221 176.067 174.900 -0.090 0.000 1.004 70 G CA 0.921 45.973 45.100 -0.081 0.000 0.671 70 G HN 0.993 nan 8.290 nan 0.000 0.512 71 T N -2.381 112.105 114.554 -0.113 0.000 2.720 71 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 71 T C 2.442 177.081 174.700 -0.102 0.000 1.037 71 T CA 2.751 64.779 62.100 -0.121 0.000 1.144 71 T CB -0.498 68.279 68.868 -0.151 0.000 0.864 71 T HN 1.457 nan 8.240 nan 0.000 0.444 72 R N 1.433 121.873 120.500 -0.100 0.000 2.091 72 R HA 0.323 4.663 4.340 -0.000 0.000 0.238 72 R C 2.869 179.130 176.300 -0.065 0.000 1.136 72 R CA 2.114 58.161 56.100 -0.088 0.000 0.959 72 R CB -1.629 28.613 30.300 -0.096 0.000 0.856 72 R HN 0.814 nan 8.270 nan 0.000 0.437 73 A N 0.478 123.262 122.820 -0.060 0.000 1.872 73 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 73 A C 2.365 179.951 177.584 0.004 0.000 1.187 73 A CA 1.383 53.407 52.037 -0.022 0.000 0.614 73 A CB -0.392 18.597 19.000 -0.018 0.000 0.826 73 A HN 0.523 nan 8.150 nan 0.000 0.442 74 L N -0.475 120.736 121.223 -0.019 0.000 2.081 74 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 74 L C 2.154 179.020 176.870 -0.007 0.000 1.080 74 L CA 2.138 56.971 54.840 -0.012 0.000 0.754 74 L CB -0.827 41.206 42.059 -0.044 0.000 0.893 74 L HN 0.390 nan 8.230 nan 0.000 0.433 75 L N 0.144 121.350 121.223 -0.029 0.000 1.982 75 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 75 L C 2.740 179.607 176.870 -0.004 0.000 1.078 75 L CA 2.563 57.385 54.840 -0.030 0.000 0.749 75 L CB -1.433 40.593 42.059 -0.056 0.000 0.894 75 L HN 0.370 nan 8.230 nan 0.000 0.436 76 E N -0.247 119.950 120.200 -0.005 0.000 2.169 76 E HA -0.352 3.998 4.350 -0.000 0.000 0.202 76 E C 1.958 178.581 176.600 0.039 0.000 1.016 76 E CA 2.617 59.023 56.400 0.009 0.000 0.817 76 E CB -1.094 28.609 29.700 0.005 0.000 0.736 76 E HN 0.708 nan 8.360 nan 0.000 0.462 77 M N -1.128 118.520 119.600 0.079 0.000 2.077 77 M HA 0.032 4.512 4.480 -0.000 0.000 0.261 77 M C 2.547 178.916 176.300 0.114 0.000 1.070 77 M CA 1.454 56.842 55.300 0.148 0.000 1.125 77 M CB -0.130 32.625 32.600 0.258 0.000 1.339 77 M HN 0.392 nan 8.290 nan 0.000 0.409 78 L N 0.916 122.192 121.223 0.088 0.000 2.127 78 L HA -0.166 4.173 4.340 -0.000 0.000 0.211 78 L C 2.725 179.641 176.870 0.075 0.000 1.089 78 L CA 2.425 57.312 54.840 0.078 0.000 0.757 78 L CB -1.194 40.884 42.059 0.032 0.000 0.899 78 L HN 0.402 nan 8.230 nan 0.000 0.434 79 S N -0.839 114.887 115.700 0.044 0.000 2.440 79 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 79 S C 1.985 176.611 174.600 0.044 0.000 1.010 79 S CA 1.824 60.043 58.200 0.031 0.000 0.972 79 S CB -0.759 62.448 63.200 0.011 0.000 0.774 79 S HN 0.494 nan 8.310 nan 0.000 0.501 80 L N 0.406 121.654 121.223 0.041 0.000 2.083 80 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 80 L C 1.401 178.304 176.870 0.055 0.000 1.083 80 L CA 0.414 55.261 54.840 0.013 0.000 0.752 80 L CB -0.649 41.383 42.059 -0.045 0.000 0.899 80 L HN 0.489 nan 8.230 nan 0.000 0.433 81 H N 2.466 121.534 119.070 -0.003 0.000 3.070 81 H HA -0.016 4.540 4.556 -0.000 0.000 0.313 81 H C -1.512 173.812 175.328 -0.006 0.000 0.997 81 H CA -1.792 54.257 56.048 0.001 0.000 1.438 81 H CB 1.120 30.885 29.762 0.005 0.000 1.455 81 H HN -0.000 nan 8.280 nan 0.000 0.575 82 P HA -0.096 nan 4.420 nan 0.000 0.223 82 P C 0.171 177.569 177.300 0.164 0.000 1.151 82 P CA 0.740 63.946 63.100 0.176 0.000 0.787 82 P CB 0.503 32.265 31.700 0.102 0.000 0.788 83 D N 0.109 120.654 120.400 0.242 0.000 2.519 83 D HA 0.183 4.823 4.640 -0.000 0.000 0.238 83 D C -0.181 176.011 176.300 -0.179 0.000 1.192 83 D CA 0.178 54.139 54.000 -0.065 0.000 0.835 83 D CB -0.097 40.564 40.800 -0.232 0.000 0.975 83 D HN 0.013 nan 8.370 nan 0.000 0.490 84 V N 0.306 120.181 119.914 -0.066 0.000 2.777 84 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 84 V C -0.697 175.384 176.094 -0.022 0.000 1.112 84 V CA -1.131 61.129 62.300 -0.066 0.000 0.917 84 V CB 2.121 33.904 31.823 -0.066 0.000 1.018 84 V HN 0.106 nan 8.190 nan 0.000 0.426 85 A N 3.464 126.267 122.820 -0.029 0.000 2.343 85 A HA 1.014 5.334 4.320 -0.000 0.000 0.316 85 A C -0.300 177.270 177.584 -0.023 0.000 1.104 85 A CA -0.119 51.907 52.037 -0.019 0.000 0.768 85 A CB 1.678 20.667 19.000 -0.018 0.000 1.213 85 A HN 1.569 nan 8.150 nan 0.000 0.456 86 A N 1.242 124.049 122.820 -0.021 0.000 2.401 86 A HA 0.811 5.131 4.320 -0.000 0.000 0.310 86 A C 0.140 177.707 177.584 -0.028 0.000 1.075 86 A CA -0.072 51.949 52.037 -0.027 0.000 0.746 86 A CB 1.224 20.207 19.000 -0.029 0.000 1.277 86 A HN 2.253 nan 8.150 nan 0.000 0.425 87 A N 1.407 124.206 122.820 -0.034 0.000 2.438 87 A HA 0.513 4.833 4.320 -0.000 0.000 0.280 87 A C 1.297 178.857 177.584 -0.041 0.000 1.160 87 A CA 0.736 52.752 52.037 -0.035 0.000 0.821 87 A CB -0.810 18.167 19.000 -0.040 0.000 1.101 87 A HN 1.612 nan 8.150 nan 0.000 0.515 88 E N 2.441 122.622 120.200 -0.031 0.000 2.113 88 E HA -0.231 4.119 4.350 -0.000 0.000 0.210 88 E C 0.905 177.481 176.600 -0.040 0.000 1.040 88 E CA 2.254 58.636 56.400 -0.030 0.000 0.847 88 E CB -1.254 28.434 29.700 -0.020 0.000 0.755 88 E HN 1.465 nan 8.360 nan 0.000 0.459 89 N N -0.718 117.957 118.700 -0.041 0.000 2.362 89 N HA 0.586 5.326 4.740 -0.000 0.000 0.299 89 N C 0.122 175.579 175.510 -0.087 0.000 1.170 89 N CA 0.246 53.266 53.050 -0.050 0.000 0.825 89 N CB 0.952 39.428 38.487 -0.017 0.000 1.299 89 N HN 0.950 nan 8.380 nan 0.000 0.502 90 E N -0.400 119.723 120.200 -0.128 0.000 2.480 90 E HA 0.461 4.811 4.350 -0.000 0.000 0.258 90 E C 1.388 177.866 176.600 -0.203 0.000 0.984 90 E CA 0.165 56.410 56.400 -0.259 0.000 0.930 90 E CB -0.234 29.244 29.700 -0.371 0.000 0.936 90 E HN 1.677 nan 8.360 nan 0.000 0.466 91 V N 1.261 121.047 119.914 -0.212 0.000 2.500 91 V HA 0.018 4.138 4.120 -0.000 0.000 0.243 91 V C 1.358 177.456 176.094 0.006 0.000 1.039 91 V CA 1.990 64.247 62.300 -0.071 0.000 1.053 91 V CB -0.631 31.181 31.823 -0.019 0.000 0.695 91 V HN 1.061 nan 8.190 nan 0.000 0.463 92 H N -2.218 116.790 119.070 -0.103 0.000 2.819 92 H HA -0.204 4.352 4.556 -0.000 0.000 0.315 92 H C 0.934 176.290 175.328 0.046 0.000 1.242 92 H CA 1.069 56.981 56.048 -0.227 0.000 1.157 92 H CB -1.884 27.234 29.762 -1.072 0.000 1.451 92 H HN 0.906 nan 8.280 nan 0.000 0.430 93 F N -0.543 119.559 119.950 0.253 0.000 2.049 93 F HA 0.121 4.648 4.527 -0.000 0.000 0.288 93 F C 2.917 178.768 175.800 0.085 0.000 1.141 93 F CA 1.580 59.682 58.000 0.170 0.000 1.165 93 F CB -1.261 37.794 39.000 0.091 0.000 1.012 93 F HN 0.241 nan 8.300 nan 0.000 0.475 94 F N 2.075 121.948 119.950 -0.129 0.000 2.664 94 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 94 F C 1.670 177.410 175.800 -0.100 0.000 1.164 94 F CA 1.639 59.512 58.000 -0.211 0.000 1.472 94 F CB -1.540 37.188 39.000 -0.452 0.000 1.108 94 F HN 0.549 nan 8.300 nan 0.000 0.596 95 D N -3.312 117.129 120.400 0.069 0.000 2.455 95 D HA 0.009 4.649 4.640 -0.000 0.000 0.228 95 D C 0.165 176.709 176.300 0.407 0.000 1.070 95 D CA 0.061 54.194 54.000 0.221 0.000 0.881 95 D CB -0.347 40.658 40.800 0.342 0.000 1.087 95 D HN 0.343 nan 8.370 nan 0.000 0.498 96 W N 2.544 123.895 121.300 0.086 0.000 2.329 96 W HA 0.386 5.046 4.660 -0.000 0.000 0.312 96 W C 1.131 177.651 176.519 0.001 0.000 1.054 96 W CA -1.262 56.071 57.345 -0.021 0.000 1.245 96 W CB 1.558 30.904 29.460 -0.189 0.000 1.255 96 W HN -0.203 nan 8.180 nan 0.000 0.436 97 E N 2.053 122.353 120.200 0.167 0.000 2.070 97 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 97 E C 2.116 178.788 176.600 0.120 0.000 1.004 97 E CA 2.339 58.801 56.400 0.103 0.000 0.805 97 E CB -0.579 29.145 29.700 0.040 0.000 0.744 97 E HN 0.698 nan 8.360 nan 0.000 0.451 98 E N 0.860 121.114 120.200 0.091 0.000 2.331 98 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 98 E C 1.668 178.461 176.600 0.322 0.000 1.008 98 E CA 1.653 58.130 56.400 0.127 0.000 0.843 98 E CB -0.870 28.851 29.700 0.035 0.000 0.761 98 E HN 0.612 nan 8.360 nan 0.000 0.507 99 H N -3.945 115.240 119.070 0.192 0.000 2.545 99 H HA 0.184 4.740 4.556 -0.000 0.000 0.283 99 H C 2.356 177.749 175.328 0.108 0.000 0.997 99 H CA 0.636 56.785 56.048 0.169 0.000 1.269 99 H CB 0.464 30.365 29.762 0.231 0.000 1.451 99 H HN 0.581 nan 8.280 nan 0.000 0.508 100 Y N 0.796 121.233 120.300 0.229 0.000 2.509 100 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 100 Y C 2.487 178.433 175.900 0.077 0.000 1.133 100 Y CA 1.079 59.249 58.100 0.117 0.000 1.283 100 Y CB -1.130 37.380 38.460 0.083 0.000 1.001 100 Y HN 0.450 nan 8.280 nan 0.000 0.555 101 S N -0.580 115.174 115.700 0.091 0.000 2.414 101 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 101 S C 1.712 176.344 174.600 0.052 0.000 1.022 101 S CA 0.871 59.108 58.200 0.060 0.000 0.958 101 S CB -0.277 62.960 63.200 0.062 0.000 0.797 101 S HN 0.562 nan 8.310 nan 0.000 0.493 102 Q N 0.701 120.541 119.800 0.066 0.000 2.439 102 Q HA 0.176 4.516 4.340 -0.000 0.000 0.211 102 Q C 1.249 177.264 176.000 0.025 0.000 0.978 102 Q CA 0.598 56.427 55.803 0.043 0.000 0.897 102 Q CB -1.104 27.657 28.738 0.039 0.000 0.956 102 Q HN 0.823 nan 8.270 nan 0.000 0.483 103 G N 0.191 109.006 108.800 0.026 0.000 2.846 103 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.660 103 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.660 103 G C 0.495 175.399 174.900 0.008 0.000 1.464 103 G CA -0.168 44.940 45.100 0.014 0.000 0.891 103 G HN 0.268 nan 8.290 nan 0.000 0.552 104 L N 1.075 122.300 121.223 0.003 0.000 2.189 104 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 104 L C 3.094 179.963 176.870 -0.001 0.000 1.097 104 L CA 1.884 56.724 54.840 0.000 0.000 0.764 104 L CB -0.763 41.296 42.059 -0.001 0.000 0.900 104 L HN 0.854 nan 8.230 nan 0.000 0.436 105 G N -0.430 108.370 108.800 -0.001 0.000 2.408 105 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 105 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 105 G C 1.569 176.465 174.900 -0.007 0.000 1.150 105 G CA 0.956 46.055 45.100 -0.003 0.000 0.776 105 G HN 0.566 nan 8.290 nan 0.000 0.542 106 W N -0.114 121.180 121.300 -0.009 0.000 2.379 106 W HA 0.177 4.836 4.660 -0.000 0.000 0.307 106 W C 2.714 179.215 176.519 -0.030 0.000 1.200 106 W CA 2.253 59.585 57.345 -0.022 0.000 1.297 106 W CB -1.248 28.198 29.460 -0.024 0.000 1.140 106 W HN 0.493 nan 8.180 nan 0.000 0.507 107 Y N 0.235 120.523 120.300 -0.019 0.000 2.139 107 Y HA -0.004 4.546 4.550 -0.000 0.000 0.282 107 Y C 2.401 178.293 175.900 -0.012 0.000 1.179 107 Y CA 2.694 60.785 58.100 -0.014 0.000 1.161 107 Y CB -1.322 37.138 38.460 -0.000 0.000 0.970 107 Y HN 0.411 nan 8.280 nan 0.000 0.511 108 L N 0.267 121.484 121.223 -0.010 0.000 2.217 108 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 108 L C 2.265 179.128 176.870 -0.012 0.000 1.107 108 L CA 2.467 57.302 54.840 -0.008 0.000 0.783 108 L CB -0.861 41.194 42.059 -0.005 0.000 0.919 108 L HN 0.399 nan 8.230 nan 0.000 0.442 109 T N -0.557 113.988 114.554 -0.015 0.000 2.881 109 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 109 T C 1.987 176.675 174.700 -0.019 0.000 1.068 109 T CA 1.616 63.706 62.100 -0.016 0.000 1.131 109 T CB -0.290 68.567 68.868 -0.019 0.000 0.871 109 T HN 0.666 nan 8.240 nan 0.000 0.479 110 Q N 0.768 120.553 119.800 -0.025 0.000 2.269 110 Q HA 0.285 4.625 4.340 -0.000 0.000 0.201 110 Q C 1.301 177.289 176.000 -0.020 0.000 0.946 110 Q CA 0.532 56.319 55.803 -0.027 0.000 0.877 110 Q CB -0.513 28.201 28.738 -0.039 0.000 0.963 110 Q HN 0.393 nan 8.270 nan 0.000 0.472 111 M N 1.373 120.963 119.600 -0.016 0.000 2.198 111 M HA 0.206 4.686 4.480 -0.000 0.000 0.292 111 M C -2.047 174.245 176.300 -0.014 0.000 1.150 111 M CA -2.055 53.236 55.300 -0.014 0.000 1.168 111 M CB -0.261 32.332 32.600 -0.011 0.000 1.388 111 M HN 0.200 nan 8.290 nan 0.000 0.447 112 P HA 0.384 nan 4.420 nan 0.000 0.286 112 P C -0.877 176.417 177.300 -0.010 0.000 1.292 112 P CA -0.511 62.582 63.100 -0.012 0.000 0.842 112 P CB 0.507 32.199 31.700 -0.013 0.000 1.207 113 F N 0.375 120.320 119.950 -0.008 0.000 2.462 113 F HA 0.425 4.952 4.527 -0.000 0.000 0.360 113 F C 0.992 176.787 175.800 -0.007 0.000 1.134 113 F CA -0.570 57.426 58.000 -0.007 0.000 1.148 113 F CB -0.764 38.233 39.000 -0.005 0.000 1.147 113 F HN 0.446 nan 8.300 nan 0.000 0.550 114 S N 2.144 117.840 115.700 -0.008 0.000 2.718 114 S HA 0.857 5.327 4.470 -0.000 0.000 0.300 114 S C 0.033 174.629 174.600 -0.007 0.000 1.117 114 S CA -0.100 58.095 58.200 -0.009 0.000 1.002 114 S CB 1.265 64.457 63.200 -0.013 0.000 1.092 114 S HN 2.010 nan 8.310 nan 0.000 0.542 115 S N 0.514 116.210 115.700 -0.007 0.000 2.608 115 S HA 0.699 5.169 4.470 -0.000 0.000 0.291 115 S C -1.694 172.902 174.600 -0.007 0.000 1.146 115 S CA -2.362 55.835 58.200 -0.004 0.000 1.043 115 S CB -0.113 63.086 63.200 -0.001 0.000 1.037 115 S HN 0.527 nan 8.310 nan 0.000 0.520 116 P HA -0.102 nan 4.420 nan 0.000 0.217 116 P C 1.259 178.554 177.300 -0.008 0.000 1.151 116 P CA 2.272 65.369 63.100 -0.005 0.000 0.849 116 P CB -0.080 31.619 31.700 -0.002 0.000 0.787 117 H N -1.723 117.343 119.070 -0.006 0.000 2.536 117 H HA 0.241 4.797 4.556 -0.000 0.000 0.276 117 H C 0.909 176.225 175.328 -0.020 0.000 1.019 117 H CA -0.062 55.981 56.048 -0.008 0.000 1.159 117 H CB -0.757 29.006 29.762 0.001 0.000 1.373 117 H HN 0.290 nan 8.280 nan 0.000 0.584 118 Q N -0.182 119.604 119.800 -0.024 0.000 2.240 118 Q HA 0.609 4.949 4.340 -0.000 0.000 0.260 118 Q C -1.006 174.965 176.000 -0.048 0.000 1.018 118 Q CA -1.103 54.676 55.803 -0.040 0.000 0.898 118 Q CB 2.558 31.280 28.738 -0.027 0.000 1.301 118 Q HN 0.552 nan 8.270 nan 0.000 0.469 119 L N -2.193 118.990 121.223 -0.067 0.000 2.408 119 L HA 0.782 5.122 4.340 -0.000 0.000 0.268 119 L C -0.386 176.454 176.870 -0.051 0.000 0.986 119 L CA -0.539 54.266 54.840 -0.059 0.000 0.820 119 L CB 0.929 42.943 42.059 -0.076 0.000 1.303 119 L HN 0.647 nan 8.230 nan 0.000 0.411 120 T N 1.498 116.031 114.554 -0.036 0.000 2.882 120 T HA 0.806 5.156 4.350 -0.000 0.000 0.287 120 T C -0.004 174.678 174.700 -0.030 0.000 0.992 120 T CA 0.175 62.258 62.100 -0.029 0.000 1.076 120 T CB 0.768 69.624 68.868 -0.019 0.000 0.961 120 T HN 1.523 nan 8.240 nan 0.000 0.490 121 V N -0.058 119.837 119.914 -0.032 0.000 2.876 121 V HA 1.038 5.158 4.120 -0.000 0.000 0.312 121 V C -0.305 175.766 176.094 -0.038 0.000 1.085 121 V CA -0.605 61.674 62.300 -0.035 0.000 0.945 121 V CB 1.334 33.131 31.823 -0.043 0.000 1.017 121 V HN 1.340 nan 8.190 nan 0.000 0.428 122 E N 2.671 122.847 120.200 -0.040 0.000 2.272 122 E HA 0.746 5.096 4.350 -0.000 0.000 0.269 122 E C -0.935 175.601 176.600 -0.106 0.000 0.877 122 E CA -0.840 55.526 56.400 -0.057 0.000 0.755 122 E CB 2.040 31.729 29.700 -0.018 0.000 1.192 122 E HN 0.961 nan 8.360 nan 0.000 0.422 123 K N 1.317 121.618 120.400 -0.165 0.000 2.358 123 K HA 0.629 4.949 4.320 -0.000 0.000 0.260 123 K C -1.228 175.127 176.600 -0.408 0.000 0.956 123 K CA -0.411 55.729 56.287 -0.245 0.000 0.834 123 K CB 1.452 33.839 32.500 -0.187 0.000 1.102 123 K HN 0.491 nan 8.250 nan 0.000 0.431 124 T N 6.522 120.701 114.554 -0.625 0.000 3.160 124 T HA 0.193 4.543 4.350 -0.000 0.000 0.344 124 T C -2.264 171.983 174.700 -0.755 0.000 0.981 124 T CA -1.053 60.498 62.100 -0.914 0.000 1.170 124 T CB 1.591 69.550 68.868 -1.515 0.000 1.016 124 T HN 0.395 nan 8.240 nan 0.000 0.492 125 P HA -0.178 nan 4.420 nan 0.000 0.217 125 P C 1.527 178.776 177.300 -0.085 0.000 1.148 125 P CA 1.046 64.018 63.100 -0.212 0.000 0.834 125 P CB 0.227 31.839 31.700 -0.146 0.000 0.783 126 A N -1.404 121.376 122.820 -0.067 0.000 1.902 126 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 126 A C 2.084 179.839 177.584 0.285 0.000 1.181 126 A CA 1.342 53.461 52.037 0.136 0.000 0.623 126 A CB -1.901 17.254 19.000 0.259 0.000 0.818 126 A HN 0.209 nan 8.150 nan 0.000 0.443 127 Y N -1.960 118.434 120.300 0.156 0.000 2.062 127 Y HA -0.378 4.172 4.550 -0.000 0.000 0.273 127 Y C 2.316 178.536 175.900 0.534 0.000 1.206 127 Y CA 1.352 59.637 58.100 0.308 0.000 1.125 127 Y CB -0.607 38.045 38.460 0.320 0.000 0.951 127 Y HN 0.431 nan 8.280 nan 0.000 0.501 128 F N 1.616 121.790 119.950 0.373 0.000 2.192 128 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 128 F C 2.099 178.116 175.800 0.362 0.000 1.079 128 F CA 1.886 60.063 58.000 0.294 0.000 1.303 128 F CB -0.503 38.421 39.000 -0.126 0.000 1.024 128 F HN -0.032 nan 8.300 nan 0.000 0.494 129 T N -2.906 111.675 114.554 0.045 0.000 3.243 129 T HA 0.269 4.619 4.350 -0.000 0.000 0.264 129 T C 0.389 175.200 174.700 0.184 0.000 1.000 129 T CA 0.130 62.141 62.100 -0.149 0.000 0.901 129 T CB -0.312 68.352 68.868 -0.340 0.000 1.083 129 T HN 0.109 nan 8.240 nan 0.000 0.559 130 S N 1.800 117.638 115.700 0.230 0.000 2.532 130 S HA 0.447 4.917 4.470 -0.000 0.000 0.256 130 S C -1.933 172.723 174.600 0.094 0.000 1.298 130 S CA -1.446 56.862 58.200 0.181 0.000 1.166 130 S CB 1.077 64.404 63.200 0.211 0.000 1.022 130 S HN -0.006 nan 8.310 nan 0.000 0.480 131 P HA -0.180 nan 4.420 nan 0.000 0.219 131 P C 1.552 178.803 177.300 -0.082 0.000 1.151 131 P CA 1.794 64.887 63.100 -0.013 0.000 0.850 131 P CB 0.148 31.855 31.700 0.013 0.000 0.784 132 K N -0.825 119.539 120.400 -0.060 0.000 2.366 132 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 132 K C 2.080 178.565 176.600 -0.192 0.000 1.044 132 K CA 1.467 57.694 56.287 -0.101 0.000 0.973 132 K CB -1.702 30.773 32.500 -0.041 0.000 0.767 132 K HN 0.209 nan 8.250 nan 0.000 0.475 133 V N 0.644 120.431 119.914 -0.211 0.000 2.591 133 V HA -0.010 4.110 4.120 -0.000 0.000 0.249 133 V C 0.124 175.933 176.094 -0.475 0.000 1.053 133 V CA 1.417 63.545 62.300 -0.288 0.000 1.068 133 V CB -0.838 30.874 31.823 -0.184 0.000 0.689 133 V HN 0.325 nan 8.190 nan 0.000 0.462 134 P HA -0.136 nan 4.420 nan 0.000 0.212 134 P C 1.880 178.675 177.300 -0.841 0.000 1.178 134 P CA 2.832 65.430 63.100 -0.836 0.000 0.915 134 P CB -0.109 31.161 31.700 -0.717 0.000 0.788 135 E N -0.018 119.264 120.200 -1.529 0.000 2.049 135 E HA -0.333 4.017 4.350 -0.000 0.000 0.198 135 E C 2.286 178.429 176.600 -0.762 0.000 1.007 135 E CA 2.788 58.049 56.400 -1.898 0.000 0.809 135 E CB -1.891 26.985 29.700 -1.374 0.000 0.749 135 E HN 0.263 nan 8.360 nan 0.000 0.450 136 R N -0.149 120.060 120.500 -0.485 0.000 2.103 136 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 136 R C 2.972 179.159 176.300 -0.187 0.000 1.132 136 R CA 3.744 59.682 56.100 -0.269 0.000 0.925 136 R CB -2.036 28.139 30.300 -0.210 0.000 0.842 136 R HN 1.299 nan 8.270 nan 0.000 0.430 137 I N -0.145 120.340 120.570 -0.141 0.000 2.194 137 I HA -0.176 3.994 4.170 -0.000 0.000 0.246 137 I C 2.728 178.880 176.117 0.058 0.000 1.093 137 I CA 3.475 64.783 61.300 0.014 0.000 1.355 137 I CB -2.286 35.810 38.000 0.160 0.000 1.046 137 I HN 1.013 nan 8.210 nan 0.000 0.413 138 H N -0.476 118.566 119.070 -0.047 0.000 2.457 138 H HA 0.071 4.627 4.556 -0.000 0.000 0.297 138 H C 2.570 177.826 175.328 -0.120 0.000 1.092 138 H CA 2.613 58.540 56.048 -0.202 0.000 1.309 138 H CB -0.990 28.491 29.762 -0.467 0.000 1.382 138 H HN 1.001 nan 8.280 nan 0.000 0.535 139 S N -0.815 114.814 115.700 -0.119 0.000 2.496 139 S HA 0.303 4.773 4.470 -0.000 0.000 0.224 139 S C 2.442 177.019 174.600 -0.039 0.000 0.996 139 S CA 1.789 59.944 58.200 -0.075 0.000 0.927 139 S CB -0.480 62.667 63.200 -0.088 0.000 0.774 139 S HN 0.977 nan 8.310 nan 0.000 0.524 140 M N -0.220 119.366 119.600 -0.023 0.000 2.435 140 M HA 0.366 4.846 4.480 -0.000 0.000 0.265 140 M C 0.640 176.950 176.300 0.017 0.000 1.104 140 M CA 1.070 56.370 55.300 -0.001 0.000 1.140 140 M CB -0.220 32.383 32.600 0.006 0.000 1.372 140 M HN 0.423 nan 8.290 nan 0.000 0.456 141 N N -0.414 118.307 118.700 0.035 0.000 3.987 141 N HA 0.104 4.844 4.740 -0.000 0.000 0.170 141 N C -2.962 172.595 175.510 0.079 0.000 1.436 141 N CA -0.590 52.488 53.050 0.046 0.000 0.843 141 N CB 1.030 39.547 38.487 0.051 0.000 1.734 141 N HN 0.077 nan 8.380 nan 0.000 0.746 142 P HA 0.006 nan 4.420 nan 0.000 0.236 142 P C 0.997 178.324 177.300 0.046 0.000 1.172 142 P CA 1.129 64.217 63.100 -0.020 0.000 0.759 142 P CB 0.129 31.796 31.700 -0.055 0.000 0.843 143 T N -1.376 113.184 114.554 0.010 0.000 3.001 143 T HA 0.414 4.764 4.350 -0.000 0.000 0.251 143 T C 1.192 175.738 174.700 -0.257 0.000 1.040 143 T CA 0.181 62.195 62.100 -0.143 0.000 0.985 143 T CB -0.589 68.257 68.868 -0.036 0.000 1.011 143 T HN 0.095 nan 8.240 nan 0.000 0.509 144 I N 1.343 121.890 120.570 -0.039 0.000 3.141 144 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 144 I C 0.918 176.968 176.117 -0.112 0.000 1.252 144 I CA -0.168 61.115 61.300 -0.028 0.000 1.406 144 I CB -1.111 36.926 38.000 0.063 0.000 1.333 144 I HN 0.787 nan 8.210 nan 0.000 0.594 145 R N 3.954 124.418 120.500 -0.061 0.000 2.338 145 R HA 0.920 5.260 4.340 -0.000 0.000 0.317 145 R C -0.629 175.638 176.300 -0.055 0.000 0.968 145 R CA 0.151 56.237 56.100 -0.023 0.000 0.849 145 R CB 0.402 30.724 30.300 0.038 0.000 1.128 145 R HN 2.730 nan 8.270 nan 0.000 0.448 146 L N 2.196 123.367 121.223 -0.087 0.000 2.329 146 L HA 0.861 5.201 4.340 -0.000 0.000 0.279 146 L C 0.020 176.820 176.870 -0.116 0.000 1.014 146 L CA -1.168 53.584 54.840 -0.146 0.000 0.814 146 L CB 1.448 43.328 42.059 -0.298 0.000 1.257 146 L HN 0.793 nan 8.230 nan 0.000 0.424 147 L N 4.203 125.349 121.223 -0.128 0.000 2.262 147 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 147 L C -0.493 176.245 176.870 -0.219 0.000 1.035 147 L CA -0.608 54.168 54.840 -0.107 0.000 0.820 147 L CB 1.371 43.385 42.059 -0.075 0.000 1.204 147 L HN 0.698 nan 8.230 nan 0.000 0.424 148 L N 6.123 127.189 121.223 -0.261 0.000 2.337 148 L HA 0.483 4.822 4.340 -0.000 0.000 0.269 148 L C -0.540 176.106 176.870 -0.373 0.000 1.018 148 L CA -0.020 54.563 54.840 -0.428 0.000 0.876 148 L CB 1.205 42.918 42.059 -0.576 0.000 1.236 148 L HN 0.493 nan 8.230 nan 0.000 0.436 149 I N 5.857 126.224 120.570 -0.339 0.000 2.301 149 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 149 I C -1.090 174.814 176.117 -0.355 0.000 1.046 149 I CA -0.270 60.869 61.300 -0.269 0.000 1.282 149 I CB 0.247 38.141 38.000 -0.175 0.000 1.409 149 I HN 0.584 nan 8.210 nan 0.000 0.484 150 L N 7.859 128.863 121.223 -0.366 0.000 2.333 150 L HA 0.682 5.022 4.340 -0.000 0.000 0.269 150 L C -0.275 176.478 176.870 -0.195 0.000 1.010 150 L CA -0.924 53.636 54.840 -0.466 0.000 0.818 150 L CB 1.828 43.403 42.059 -0.808 0.000 1.306 150 L HN 0.605 nan 8.230 nan 0.000 0.430 151 R N -0.944 119.442 120.500 -0.190 0.000 2.855 151 R HA 0.425 4.765 4.340 -0.000 0.000 0.266 151 R C -1.197 174.846 176.300 -0.428 0.000 1.034 151 R CA -1.001 55.048 56.100 -0.085 0.000 0.944 151 R CB 1.156 31.444 30.300 -0.021 0.000 1.219 151 R HN 0.486 nan 8.270 nan 0.000 0.474 152 D N 1.359 121.507 120.400 -0.420 0.000 2.772 152 D HA -0.048 4.592 4.640 -0.000 0.000 0.227 152 D C -1.519 174.357 176.300 -0.706 0.000 1.114 152 D CA -0.706 52.819 54.000 -0.791 0.000 0.832 152 D CB 0.947 41.659 40.800 -0.147 0.000 1.154 152 D HN 0.268 nan 8.370 nan 0.000 0.514 153 P HA -0.191 nan 4.420 nan 0.000 0.216 153 P C 1.203 178.041 177.300 -0.770 0.000 1.157 153 P CA 1.391 63.762 63.100 -1.216 0.000 0.880 153 P CB 0.143 30.700 31.700 -1.906 0.000 0.791 154 S N -0.688 114.778 115.700 -0.390 0.000 2.356 154 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 154 S C 1.792 176.386 174.600 -0.011 0.000 1.032 154 S CA 1.171 59.352 58.200 -0.032 0.000 1.005 154 S CB -0.950 62.359 63.200 0.181 0.000 0.867 154 S HN 0.226 nan 8.310 nan 0.000 0.449 155 E N 1.327 121.533 120.200 0.010 0.000 2.070 155 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 155 E C 2.179 178.777 176.600 -0.003 0.000 1.004 155 E CA 0.823 57.246 56.400 0.039 0.000 0.805 155 E CB -0.397 29.340 29.700 0.061 0.000 0.744 155 E HN 0.394 nan 8.360 nan 0.000 0.451 156 R N 0.917 121.368 120.500 -0.083 0.000 2.096 156 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 156 R C 2.397 178.683 176.300 -0.024 0.000 1.139 156 R CA 1.495 57.554 56.100 -0.069 0.000 0.952 156 R CB -0.334 29.894 30.300 -0.120 0.000 0.854 156 R HN 0.044 nan 8.270 nan 0.000 0.436 157 V N 1.770 121.664 119.914 -0.033 0.000 2.231 157 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 157 V C 2.508 178.673 176.094 0.118 0.000 1.054 157 V CA 2.065 64.392 62.300 0.046 0.000 1.015 157 V CB -0.514 31.374 31.823 0.108 0.000 0.638 157 V HN 0.353 nan 8.190 nan 0.000 0.444 158 L N -0.271 121.019 121.223 0.111 0.000 2.081 158 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 158 L C 2.608 179.584 176.870 0.178 0.000 1.080 158 L CA 1.818 56.748 54.840 0.148 0.000 0.754 158 L CB -0.803 41.316 42.059 0.099 0.000 0.893 158 L HN 0.287 nan 8.230 nan 0.000 0.433 159 S N -0.726 115.042 115.700 0.113 0.000 2.382 159 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 159 S C 1.662 176.317 174.600 0.092 0.000 1.027 159 S CA 1.229 59.483 58.200 0.090 0.000 0.991 159 S CB -0.238 62.988 63.200 0.043 0.000 0.823 159 S HN 0.446 nan 8.310 nan 0.000 0.469 160 D N 0.185 120.644 120.400 0.098 0.000 2.078 160 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 160 D C 1.755 178.139 176.300 0.141 0.000 0.990 160 D CA 1.195 55.247 54.000 0.087 0.000 0.827 160 D CB -0.369 40.465 40.800 0.058 0.000 0.975 160 D HN 0.465 nan 8.370 nan 0.000 0.451 161 Y N 1.404 121.792 120.300 0.147 0.000 2.081 161 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 161 Y C 2.428 178.426 175.900 0.163 0.000 1.163 161 Y CA 2.804 61.045 58.100 0.235 0.000 1.135 161 Y CB -0.782 37.840 38.460 0.270 0.000 0.970 161 Y HN -0.055 nan 8.280 nan 0.000 0.498 162 T N 0.157 114.850 114.554 0.231 0.000 2.778 162 T HA -0.322 4.028 4.350 -0.000 0.000 0.269 162 T C 2.068 176.770 174.700 0.002 0.000 1.050 162 T CA 2.026 64.196 62.100 0.117 0.000 1.137 162 T CB -0.804 68.163 68.868 0.166 0.000 0.860 162 T HN 0.679 nan 8.240 nan 0.000 0.468 163 Q N 0.832 120.631 119.800 -0.001 0.000 1.965 163 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 163 Q C 2.721 178.697 176.000 -0.041 0.000 0.981 163 Q CA 1.837 57.642 55.803 0.003 0.000 0.834 163 Q CB -1.340 27.401 28.738 0.005 0.000 0.900 163 Q HN 0.500 nan 8.270 nan 0.000 0.426 164 V N 0.685 120.507 119.914 -0.153 0.000 2.324 164 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 164 V C 2.549 178.304 176.094 -0.564 0.000 1.060 164 V CA 1.917 64.009 62.300 -0.346 0.000 1.042 164 V CB -0.786 30.760 31.823 -0.462 0.000 0.650 164 V HN 0.630 nan 8.190 nan 0.000 0.450 165 L N -0.409 120.469 121.223 -0.575 0.000 1.994 165 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 165 L C 2.349 179.134 176.870 -0.141 0.000 1.071 165 L CA 2.256 56.844 54.840 -0.419 0.000 0.745 165 L CB -0.973 40.860 42.059 -0.376 0.000 0.892 165 L HN 0.432 nan 8.230 nan 0.000 0.431 166 Y N 0.553 120.767 120.300 -0.144 0.000 2.193 166 Y HA -0.301 4.249 4.550 -0.000 0.000 0.285 166 Y C 2.372 178.250 175.900 -0.038 0.000 1.166 166 Y CA 2.129 60.194 58.100 -0.059 0.000 1.181 166 Y CB -0.326 38.110 38.460 -0.040 0.000 0.976 166 Y HN 0.408 nan 8.280 nan 0.000 0.520 167 N N -0.647 118.054 118.700 0.001 0.000 2.142 167 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 167 N C 1.554 177.031 175.510 -0.055 0.000 1.023 167 N CA 1.793 54.826 53.050 -0.028 0.000 0.852 167 N CB -0.712 37.800 38.487 0.041 0.000 0.998 167 N HN 0.477 nan 8.380 nan 0.000 0.424 168 H N 0.697 119.630 119.070 -0.230 0.000 2.321 168 H HA 0.066 4.622 4.556 -0.000 0.000 0.300 168 H C 1.969 177.206 175.328 -0.152 0.000 1.087 168 H CA 0.846 56.786 56.048 -0.180 0.000 1.319 168 H CB -0.547 29.106 29.762 -0.181 0.000 1.379 168 H HN 0.086 nan 8.280 nan 0.000 0.501 169 L N 0.029 121.228 121.223 -0.040 0.000 2.450 169 L HA -0.135 4.205 4.340 -0.000 0.000 0.224 169 L C 1.728 178.486 176.870 -0.186 0.000 1.149 169 L CA 0.902 55.682 54.840 -0.099 0.000 0.816 169 L CB -0.106 41.890 42.059 -0.105 0.000 0.932 169 L HN 0.171 nan 8.230 nan 0.000 0.449 170 Q N 0.255 119.895 119.800 -0.266 0.000 2.322 170 Q HA 0.030 4.370 4.340 -0.000 0.000 0.203 170 Q C 0.361 176.271 176.000 -0.150 0.000 0.923 170 Q CA 0.670 56.312 55.803 -0.268 0.000 0.949 170 Q CB 0.238 28.761 28.738 -0.358 0.000 1.039 170 Q HN 0.270 nan 8.270 nan 0.000 0.496 171 K N -2.286 118.041 120.400 -0.121 0.000 2.932 171 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 171 K C -0.127 176.431 176.600 -0.070 0.000 1.132 171 K CA 0.370 56.600 56.287 -0.095 0.000 1.071 171 K CB 0.204 32.632 32.500 -0.121 0.000 0.727 171 K HN 0.284 nan 8.250 nan 0.000 0.441 172 H N -1.030 118.007 119.070 -0.054 0.000 2.893 172 H HA -0.267 4.289 4.556 -0.000 0.000 0.298 172 H C 0.240 175.559 175.328 -0.015 0.000 1.083 172 H CA 1.767 57.798 56.048 -0.029 0.000 1.176 172 H CB -2.293 27.453 29.762 -0.026 0.000 1.339 172 H HN 0.476 nan 8.280 nan 0.000 0.358 173 K N 1.498 121.886 120.400 -0.020 0.000 2.130 173 K HA 0.678 4.998 4.320 -0.000 0.000 0.268 173 K C -1.981 174.684 176.600 0.109 0.000 0.983 173 K CA -1.290 54.997 56.287 -0.000 0.000 0.893 173 K CB 0.654 33.088 32.500 -0.110 0.000 1.066 173 K HN 0.649 nan 8.250 nan 0.000 0.450 174 P HA 0.345 nan 4.420 nan 0.000 0.279 174 P C -1.495 176.018 177.300 0.354 0.000 1.239 174 P CA -0.160 63.056 63.100 0.193 0.000 0.789 174 P CB 0.483 32.252 31.700 0.115 0.000 0.933 175 Y N 2.707 123.042 120.300 0.059 0.000 2.479 175 Y HA 0.419 4.969 4.550 -0.000 0.000 0.338 175 Y C -2.367 173.526 175.900 -0.011 0.000 1.055 175 Y CA -2.338 55.733 58.100 -0.047 0.000 1.023 175 Y CB 1.249 39.511 38.460 -0.329 0.000 1.287 175 Y HN 0.337 nan 8.280 nan 0.000 0.447 176 P HA 0.297 nan 4.420 nan 0.000 0.272 176 P C -2.785 174.434 177.300 -0.136 0.000 1.230 176 P CA -1.077 61.867 63.100 -0.261 0.000 0.788 176 P CB 0.185 31.681 31.700 -0.340 0.000 0.949 177 P HA 0.090 nan 4.420 nan 0.000 0.275 177 P C 0.915 178.098 177.300 -0.196 0.000 1.228 177 P CA -0.321 62.761 63.100 -0.030 0.000 0.786 177 P CB 0.364 32.028 31.700 -0.060 0.000 0.927 178 I N 3.630 123.899 120.570 -0.501 0.000 2.113 178 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 178 I C 2.245 178.090 176.117 -0.454 0.000 1.064 178 I CA 2.667 63.447 61.300 -0.865 0.000 1.320 178 I CB -1.183 36.058 38.000 -1.266 0.000 1.028 178 I HN 0.481 nan 8.210 nan 0.000 0.406 179 E N -0.324 119.687 120.200 -0.316 0.000 2.273 179 E HA -0.301 4.049 4.350 -0.000 0.000 0.198 179 E C 1.688 178.155 176.600 -0.220 0.000 1.002 179 E CA 1.867 58.132 56.400 -0.225 0.000 0.828 179 E CB -1.256 28.349 29.700 -0.159 0.000 0.747 179 E HN 0.740 nan 8.360 nan 0.000 0.491 180 D N -0.506 119.750 120.400 -0.240 0.000 2.194 180 D HA 0.064 4.704 4.640 -0.000 0.000 0.204 180 D C 1.899 178.028 176.300 -0.285 0.000 0.964 180 D CA 0.546 54.413 54.000 -0.221 0.000 0.846 180 D CB 0.078 40.763 40.800 -0.192 0.000 0.962 180 D HN 0.456 nan 8.370 nan 0.000 0.490 181 L N -0.155 120.814 121.223 -0.423 0.000 2.240 181 L HA 0.045 4.385 4.340 -0.000 0.000 0.211 181 L C 2.030 178.560 176.870 -0.566 0.000 1.106 181 L CA 0.324 54.798 54.840 -0.610 0.000 0.793 181 L CB -0.078 41.329 42.059 -1.087 0.000 0.927 181 L HN 0.060 nan 8.230 nan 0.000 0.446 182 L N -0.256 120.713 121.223 -0.422 0.000 2.004 182 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 182 L C 1.729 178.497 176.870 -0.170 0.000 1.089 182 L CA 0.394 55.097 54.840 -0.229 0.000 0.756 182 L CB -0.260 41.699 42.059 -0.166 0.000 0.900 182 L HN 0.220 nan 8.230 nan 0.000 0.440 183 M N 0.643 120.147 119.600 -0.160 0.000 2.238 183 M HA 0.563 5.043 4.480 -0.000 0.000 0.350 183 M C 0.295 176.525 176.300 -0.116 0.000 1.321 183 M CA 0.324 55.547 55.300 -0.128 0.000 1.097 183 M CB -1.001 31.532 32.600 -0.111 0.000 1.713 183 M HN 0.357 nan 8.290 nan 0.000 0.455 184 R N 1.987 122.429 120.500 -0.097 0.000 2.625 184 R HA 0.601 4.941 4.340 -0.000 0.000 0.286 184 R C 0.329 176.591 176.300 -0.064 0.000 1.406 184 R CA 0.910 56.962 56.100 -0.080 0.000 1.052 184 R CB -0.820 29.435 30.300 -0.075 0.000 1.203 184 R HN 2.723 nan 8.270 nan 0.000 0.502 185 D N -0.003 120.363 120.400 -0.056 0.000 2.716 185 D HA 0.257 4.897 4.640 -0.000 0.000 0.239 185 D C 1.710 177.983 176.300 -0.045 0.000 1.125 185 D CA 2.006 55.979 54.000 -0.045 0.000 0.681 185 D CB -1.809 38.968 40.800 -0.038 0.000 1.070 185 D HN 2.473 nan 8.370 nan 0.000 0.432 186 G N -3.085 105.684 108.800 -0.051 0.000 2.220 186 G HA2 0.271 4.231 3.960 -0.000 0.000 0.269 186 G HA3 0.271 4.231 3.960 -0.000 0.000 0.269 186 G C 0.767 175.634 174.900 -0.055 0.000 0.977 186 G CA 2.083 47.154 45.100 -0.048 0.000 0.634 186 G HN 2.331 nan 8.290 nan 0.000 0.539 187 R N -0.572 119.889 120.500 -0.065 0.000 2.912 187 R HA 0.892 5.232 4.340 -0.000 0.000 0.262 187 R C 0.174 176.405 176.300 -0.115 0.000 1.057 187 R CA -0.302 55.750 56.100 -0.080 0.000 0.981 187 R CB 0.537 30.797 30.300 -0.066 0.000 1.201 187 R HN 0.675 nan 8.270 nan 0.000 0.484 188 L N 1.944 123.068 121.223 -0.165 0.000 2.462 188 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 188 L C 0.302 177.058 176.870 -0.190 0.000 1.166 188 L CA -0.399 54.300 54.840 -0.234 0.000 0.880 188 L CB 0.792 42.580 42.059 -0.453 0.000 1.142 188 L HN 0.861 nan 8.230 nan 0.000 0.473 189 N N 3.933 122.549 118.700 -0.140 0.000 2.421 189 N HA 0.067 4.807 4.740 -0.000 0.000 0.260 189 N C 0.754 176.231 175.510 -0.055 0.000 1.173 189 N CA -0.021 52.979 53.050 -0.084 0.000 0.960 189 N CB 0.424 38.867 38.487 -0.074 0.000 1.273 189 N HN 0.544 nan 8.380 nan 0.000 0.497 190 L N 1.351 122.535 121.223 -0.065 0.000 2.642 190 L HA -0.035 4.305 4.340 -0.000 0.000 0.236 190 L C 1.704 178.593 176.870 0.031 0.000 1.169 190 L CA 1.234 56.054 54.840 -0.033 0.000 0.851 190 L CB -0.931 41.117 42.059 -0.018 0.000 0.968 190 L HN 0.647 nan 8.230 nan 0.000 0.453 191 D N -1.788 118.641 120.400 0.050 0.000 2.339 191 D HA -0.083 4.557 4.640 -0.000 0.000 0.217 191 D C 0.644 177.041 176.300 0.161 0.000 1.050 191 D CA -0.317 53.731 54.000 0.080 0.000 0.856 191 D CB 0.031 40.864 40.800 0.055 0.000 0.922 191 D HN 0.205 nan 8.370 nan 0.000 0.518 192 Y N 1.627 121.929 120.300 0.002 0.000 2.584 192 Y HA 0.403 4.953 4.550 -0.000 0.000 0.351 192 Y C 1.947 177.888 175.900 0.069 0.000 1.030 192 Y CA -0.441 57.677 58.100 0.030 0.000 1.332 192 Y CB 0.307 38.770 38.460 0.004 0.000 1.148 192 Y HN 0.175 nan 8.280 nan 0.000 0.528 193 K N 4.882 125.311 120.400 0.049 0.000 2.089 193 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 193 K C 2.217 178.698 176.600 -0.199 0.000 1.048 193 K CA 2.011 58.275 56.287 -0.038 0.000 0.926 193 K CB -1.354 31.170 32.500 0.040 0.000 0.714 193 K HN 0.860 nan 8.250 nan 0.000 0.448 194 A N 0.863 123.324 122.820 -0.598 0.000 1.892 194 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 194 A C 2.504 179.953 177.584 -0.225 0.000 1.188 194 A CA 1.736 53.473 52.037 -0.499 0.000 0.631 194 A CB -0.458 18.039 19.000 -0.838 0.000 0.822 194 A HN 0.497 nan 8.150 nan 0.000 0.447 195 L N -0.122 120.977 121.223 -0.207 0.000 2.079 195 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 195 L C 2.681 179.674 176.870 0.205 0.000 1.081 195 L CA 1.715 56.623 54.840 0.113 0.000 0.752 195 L CB -0.650 41.444 42.059 0.058 0.000 0.896 195 L HN 0.652 nan 8.230 nan 0.000 0.433 196 N N 0.837 119.610 118.700 0.123 0.000 2.084 196 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 196 N C 1.777 177.440 175.510 0.255 0.000 1.030 196 N CA 1.117 54.279 53.050 0.187 0.000 0.849 196 N CB 0.031 38.612 38.487 0.156 0.000 1.012 196 N HN 0.306 nan 8.380 nan 0.000 0.423 197 R N 0.034 120.633 120.500 0.165 0.000 2.377 197 R HA 0.038 4.378 4.340 -0.000 0.000 0.207 197 R C 0.957 177.337 176.300 0.134 0.000 1.075 197 R CA 0.421 56.589 56.100 0.114 0.000 1.035 197 R CB 0.021 30.340 30.300 0.032 0.000 0.857 197 R HN 0.155 nan 8.270 nan 0.000 0.475 198 S N 0.225 115.975 115.700 0.084 0.000 2.554 198 S HA 0.226 4.696 4.470 -0.000 0.000 0.226 198 S C 0.432 174.816 174.600 -0.360 0.000 0.980 198 S CA -0.253 57.768 58.200 -0.299 0.000 0.939 198 S CB 0.519 63.443 63.200 -0.460 0.000 0.832 198 S HN 0.159 nan 8.310 nan 0.000 0.486 199 L N 2.436 123.720 121.223 0.101 0.000 2.536 199 L HA 0.304 4.644 4.340 -0.000 0.000 0.242 199 L C 0.649 177.663 176.870 0.241 0.000 1.280 199 L CA -0.244 54.678 54.840 0.136 0.000 1.221 199 L CB -0.516 41.649 42.059 0.177 0.000 1.449 199 L HN 0.409 nan 8.230 nan 0.000 0.405 200 Y N -0.595 119.737 120.300 0.053 0.000 2.181 200 Y HA -0.385 4.165 4.550 -0.000 0.000 0.284 200 Y C 2.759 178.760 175.900 0.168 0.000 1.179 200 Y CA 1.069 59.160 58.100 -0.015 0.000 1.179 200 Y CB -0.243 37.790 38.460 -0.711 0.000 0.973 200 Y HN 0.625 nan 8.280 nan 0.000 0.519 201 H N 0.718 119.981 119.070 0.321 0.000 2.290 201 H HA -0.214 4.342 4.556 -0.000 0.000 0.298 201 H C 2.232 177.744 175.328 0.307 0.000 1.087 201 H CA 1.628 57.937 56.048 0.436 0.000 1.291 201 H CB -0.265 29.684 29.762 0.312 0.000 1.369 201 H HN 0.362 nan 8.280 nan 0.000 0.492 202 A N 1.576 124.597 122.820 0.334 0.000 1.873 202 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 202 A C 2.274 179.860 177.584 0.003 0.000 1.193 202 A CA 1.855 53.980 52.037 0.147 0.000 0.629 202 A CB -1.115 17.898 19.000 0.021 0.000 0.826 202 A HN 0.652 nan 8.150 nan 0.000 0.447 203 H N -1.650 117.455 119.070 0.058 0.000 2.521 203 H HA -0.090 4.466 4.556 -0.000 0.000 0.286 203 H C 2.577 177.974 175.328 0.115 0.000 1.034 203 H CA 1.846 57.825 56.048 -0.116 0.000 1.278 203 H CB -0.308 29.037 29.762 -0.695 0.000 1.386 203 H HN 0.619 nan 8.280 nan 0.000 0.567 204 M N 0.973 120.807 119.600 0.390 0.000 2.099 204 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 204 M C 2.767 179.301 176.300 0.390 0.000 1.067 204 M CA 1.227 56.837 55.300 0.517 0.000 1.124 204 M CB -1.648 31.242 32.600 0.484 0.000 1.353 204 M HN 0.206 nan 8.290 nan 0.000 0.410 205 L N 1.583 122.912 121.223 0.176 0.000 2.064 205 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 205 L C 2.827 179.799 176.870 0.169 0.000 1.077 205 L CA 1.954 56.868 54.840 0.124 0.000 0.766 205 L CB -1.808 40.282 42.059 0.051 0.000 0.890 205 L HN 0.796 nan 8.230 nan 0.000 0.435 206 N N -1.053 117.755 118.700 0.180 0.000 2.519 206 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 206 N C 1.444 176.995 175.510 0.070 0.000 1.062 206 N CA 1.493 54.597 53.050 0.089 0.000 0.910 206 N CB -0.709 37.768 38.487 -0.017 0.000 0.958 206 N HN 0.439 nan 8.380 nan 0.000 0.445 207 W N -0.793 120.691 121.300 0.306 0.000 2.842 207 W HA 0.451 5.110 4.660 -0.000 0.000 0.267 207 W C 1.849 178.623 176.519 0.425 0.000 1.219 207 W CA -0.290 57.318 57.345 0.438 0.000 1.458 207 W CB 0.246 29.940 29.460 0.390 0.000 1.006 207 W HN 0.105 nan 8.180 nan 0.000 0.603 208 L N 0.640 122.139 121.223 0.459 0.000 2.217 208 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 208 L C 2.807 179.765 176.870 0.146 0.000 1.107 208 L CA 1.384 56.401 54.840 0.295 0.000 0.783 208 L CB -0.983 41.196 42.059 0.201 0.000 0.919 208 L HN 0.034 nan 8.230 nan 0.000 0.442 209 R N -0.331 120.195 120.500 0.043 0.000 2.235 209 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 209 R C 1.419 177.375 176.300 -0.573 0.000 1.059 209 R CA 1.291 57.238 56.100 -0.254 0.000 0.997 209 R CB -0.976 29.116 30.300 -0.347 0.000 0.884 209 R HN 0.338 nan 8.270 nan 0.000 0.462 210 F N -2.548 117.397 119.950 -0.007 0.000 2.784 210 F HA 0.494 5.021 4.527 -0.000 0.000 0.323 210 F C -0.349 175.179 175.800 -0.454 0.000 1.085 210 F CA -0.916 56.926 58.000 -0.264 0.000 1.196 210 F CB 0.943 39.699 39.000 -0.406 0.000 1.053 210 F HN 0.053 nan 8.300 nan 0.000 0.578 211 F N 0.071 120.189 119.950 0.280 0.000 2.588 211 F HA 0.528 5.055 4.527 -0.000 0.000 0.310 211 F C -2.628 173.308 175.800 0.227 0.000 1.082 211 F CA -2.924 55.246 58.000 0.283 0.000 0.929 211 F CB 1.229 40.447 39.000 0.364 0.000 1.254 211 F HN -0.344 nan 8.300 nan 0.000 0.455 212 P HA 0.117 nan 4.420 nan 0.000 0.281 212 P C 0.768 178.186 177.300 0.197 0.000 1.252 212 P CA -0.283 62.958 63.100 0.235 0.000 0.778 212 P CB 0.865 32.665 31.700 0.167 0.000 0.895 213 L N 4.718 126.021 121.223 0.134 0.000 2.082 213 L HA -0.213 4.126 4.340 -0.000 0.000 0.223 213 L C 1.942 178.853 176.870 0.068 0.000 1.086 213 L CA 2.652 57.551 54.840 0.099 0.000 0.793 213 L CB -1.766 40.324 42.059 0.050 0.000 0.896 213 L HN 0.572 nan 8.230 nan 0.000 0.441 214 G N -3.239 105.571 108.800 0.017 0.000 2.882 214 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.206 214 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.206 214 G C 0.997 175.871 174.900 -0.042 0.000 1.155 214 G CA 0.558 45.639 45.100 -0.032 0.000 0.800 214 G HN 0.691 nan 8.290 nan 0.000 0.524 215 H N -1.334 117.794 119.070 0.097 0.000 2.652 215 H HA 0.396 4.952 4.556 -0.000 0.000 0.274 215 H C 0.792 176.133 175.328 0.021 0.000 1.021 215 H CA -0.046 56.054 56.048 0.087 0.000 1.187 215 H CB 0.924 30.787 29.762 0.167 0.000 1.505 215 H HN 0.269 nan 8.280 nan 0.000 0.530 216 I N 0.567 121.212 120.570 0.124 0.000 2.464 216 I HA 0.217 4.387 4.170 -0.000 0.000 0.277 216 I C -0.839 175.288 176.117 0.018 0.000 1.040 216 I CA -0.920 60.389 61.300 0.015 0.000 1.153 216 I CB -0.243 37.746 38.000 -0.017 0.000 1.274 216 I HN 0.300 nan 8.210 nan 0.000 0.469 217 H N 5.688 124.728 119.070 -0.051 0.000 2.878 217 H HA 0.584 5.140 4.556 -0.000 0.000 0.290 217 H C -0.112 175.178 175.328 -0.064 0.000 1.065 217 H CA -0.248 55.773 56.048 -0.045 0.000 1.477 217 H CB 0.816 30.551 29.762 -0.045 0.000 1.484 217 H HN 0.655 nan 8.280 nan 0.000 0.504 218 I N 7.358 127.626 120.570 -0.504 0.000 2.278 218 I HA 0.049 4.219 4.170 -0.000 0.000 0.296 218 I C -0.230 175.669 176.117 -0.364 0.000 1.121 218 I CA -0.563 60.544 61.300 -0.322 0.000 1.267 218 I CB 0.398 38.362 38.000 -0.059 0.000 1.447 218 I HN 0.367 nan 8.210 nan 0.000 0.509 219 V N 5.447 125.227 119.914 -0.224 0.000 2.572 219 V HA -0.029 4.091 4.120 -0.000 0.000 0.291 219 V C 0.663 176.741 176.094 -0.027 0.000 1.039 219 V CA -0.136 62.129 62.300 -0.059 0.000 1.055 219 V CB 1.092 32.925 31.823 0.016 0.000 0.969 219 V HN 0.617 nan 8.190 nan 0.000 0.482 220 D N 4.194 124.628 120.400 0.056 0.000 2.338 220 D HA 0.126 4.766 4.640 -0.000 0.000 0.255 220 D C 1.172 177.508 176.300 0.060 0.000 1.237 220 D CA 0.585 54.652 54.000 0.111 0.000 0.883 220 D CB 1.697 42.609 40.800 0.187 0.000 1.087 220 D HN 0.621 nan 8.370 nan 0.000 0.485 221 G N 3.888 112.711 108.800 0.039 0.000 2.402 221 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 221 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 221 G C 1.152 176.102 174.900 0.083 0.000 1.162 221 G CA 0.302 45.420 45.100 0.029 0.000 0.777 221 G HN 0.497 nan 8.290 nan 0.000 0.539 222 D N 0.235 120.718 120.400 0.137 0.000 2.097 222 D HA -0.078 4.562 4.640 -0.000 0.000 0.195 222 D C 2.417 178.786 176.300 0.114 0.000 0.989 222 D CA 0.579 54.667 54.000 0.147 0.000 0.827 222 D CB -0.214 40.703 40.800 0.195 0.000 0.966 222 D HN 0.214 nan 8.370 nan 0.000 0.456 223 R N 0.261 120.818 120.500 0.096 0.000 2.096 223 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 223 R C 2.378 178.694 176.300 0.026 0.000 1.127 223 R CA 0.517 56.649 56.100 0.053 0.000 0.968 223 R CB -0.417 29.904 30.300 0.036 0.000 0.861 223 R HN 0.120 nan 8.270 nan 0.000 0.440 224 L N 0.920 122.158 121.223 0.025 0.000 2.191 224 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 224 L C 1.896 178.797 176.870 0.051 0.000 1.103 224 L CA 1.489 56.324 54.840 -0.008 0.000 0.769 224 L CB -0.061 41.997 42.059 -0.002 0.000 0.908 224 L HN 0.183 nan 8.230 nan 0.000 0.438 225 I N -1.038 119.611 120.570 0.133 0.000 2.406 225 I HA -0.205 3.965 4.170 -0.000 0.000 0.249 225 I C 2.648 178.935 176.117 0.284 0.000 1.122 225 I CA 1.198 62.651 61.300 0.255 0.000 1.431 225 I CB -0.247 37.912 38.000 0.266 0.000 1.087 225 I HN 0.268 nan 8.210 nan 0.000 0.424 226 R N 0.415 121.022 120.500 0.179 0.000 2.112 226 R HA -0.053 4.287 4.340 -0.000 0.000 0.216 226 R C -0.075 176.317 176.300 0.153 0.000 1.080 226 R CA 1.197 57.404 56.100 0.177 0.000 0.996 226 R CB 0.409 30.763 30.300 0.090 0.000 0.902 226 R HN 0.097 nan 8.270 nan 0.000 0.449 227 D N -0.597 119.796 120.400 -0.011 0.000 2.527 227 D HA 0.232 4.872 4.640 -0.000 0.000 0.242 227 D C -2.256 173.882 176.300 -0.269 0.000 1.285 227 D CA -2.001 51.906 54.000 -0.155 0.000 0.886 227 D CB 1.724 42.486 40.800 -0.062 0.000 1.402 227 D HN -0.095 nan 8.370 nan 0.000 0.528 228 P HA -0.136 nan 4.420 nan 0.000 0.208 228 P C 1.484 178.441 177.300 -0.571 0.000 1.189 228 P CA 0.549 63.292 63.100 -0.595 0.000 0.931 228 P CB -0.006 31.090 31.700 -1.006 0.000 0.783 229 F N 1.041 120.408 119.950 -0.972 0.000 2.064 229 F HA -0.255 4.272 4.527 -0.000 0.000 0.293 229 F C -0.948 174.723 175.800 -0.214 0.000 1.086 229 F CA 2.543 60.244 58.000 -0.499 0.000 1.242 229 F CB -2.189 36.671 39.000 -0.233 0.000 0.970 229 F HN 0.059 nan 8.300 nan 0.000 0.494 230 P HA -0.173 nan 4.420 nan 0.000 0.216 230 P C 1.639 178.771 177.300 -0.280 0.000 1.153 230 P CA 2.191 65.091 63.100 -0.333 0.000 0.858 230 P CB -0.103 31.504 31.700 -0.156 0.000 0.789 231 E N -0.858 119.219 120.200 -0.205 0.000 2.107 231 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 231 E C 2.011 178.540 176.600 -0.117 0.000 0.982 231 E CA 0.875 57.207 56.400 -0.113 0.000 0.809 231 E CB -0.657 29.002 29.700 -0.070 0.000 0.756 231 E HN 0.223 nan 8.360 nan 0.000 0.459 232 I N 1.390 121.864 120.570 -0.160 0.000 2.394 232 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 232 I C 2.289 178.323 176.117 -0.138 0.000 1.136 232 I CA 1.102 62.354 61.300 -0.081 0.000 1.425 232 I CB -0.919 37.119 38.000 0.064 0.000 1.079 232 I HN 0.151 nan 8.210 nan 0.000 0.425 233 Q N 0.664 120.286 119.800 -0.297 0.000 2.046 233 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 233 Q C 2.208 178.090 176.000 -0.196 0.000 0.975 233 Q CA 1.408 57.027 55.803 -0.307 0.000 0.836 233 Q CB -0.061 28.373 28.738 -0.507 0.000 0.896 233 Q HN 0.447 nan 8.270 nan 0.000 0.428 234 K N -0.060 120.233 120.400 -0.178 0.000 2.152 234 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 234 K C 2.022 178.446 176.600 -0.294 0.000 1.048 234 K CA 1.226 57.426 56.287 -0.145 0.000 0.933 234 K CB -0.036 32.455 32.500 -0.015 0.000 0.721 234 K HN 0.052 nan 8.250 nan 0.000 0.447 235 V N 1.455 121.189 119.914 -0.299 0.000 2.323 235 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 235 V C 2.004 177.972 176.094 -0.211 0.000 1.041 235 V CA 1.629 63.707 62.300 -0.371 0.000 1.025 235 V CB -0.370 31.337 31.823 -0.193 0.000 0.656 235 V HN 0.314 nan 8.190 nan 0.000 0.451 236 E N 0.226 120.362 120.200 -0.107 0.000 2.049 236 E HA -0.308 4.042 4.350 -0.000 0.000 0.198 236 E C 2.597 179.165 176.600 -0.053 0.000 1.007 236 E CA 2.104 58.488 56.400 -0.025 0.000 0.809 236 E CB -0.306 29.412 29.700 0.030 0.000 0.749 236 E HN 0.622 nan 8.360 nan 0.000 0.450 237 R N 0.222 120.673 120.500 -0.081 0.000 2.083 237 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 237 R C 2.395 178.647 176.300 -0.079 0.000 1.137 237 R CA 2.218 58.277 56.100 -0.068 0.000 0.951 237 R CB -2.303 27.952 30.300 -0.074 0.000 0.851 237 R HN 0.339 nan 8.270 nan 0.000 0.434 238 F N 0.815 120.679 119.950 -0.143 0.000 2.095 238 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 238 F C 2.533 178.289 175.800 -0.074 0.000 1.104 238 F CA 1.659 59.581 58.000 -0.130 0.000 1.232 238 F CB -0.747 38.080 39.000 -0.288 0.000 0.987 238 F HN 0.215 nan 8.300 nan 0.000 0.475 239 L N -0.070 121.100 121.223 -0.089 0.000 2.599 239 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 239 L C 1.812 178.658 176.870 -0.041 0.000 1.141 239 L CA 0.750 55.556 54.840 -0.057 0.000 0.877 239 L CB -1.375 40.638 42.059 -0.076 0.000 1.009 239 L HN 0.549 nan 8.230 nan 0.000 0.447 240 K N -0.795 119.586 120.400 -0.032 0.000 3.150 240 K HA -0.080 4.240 4.320 -0.000 0.000 0.267 240 K C -0.301 176.294 176.600 -0.007 0.000 1.028 240 K CA 1.297 57.576 56.287 -0.014 0.000 0.753 240 K CB -3.149 29.348 32.500 -0.005 0.000 1.288 240 K HN 0.343 nan 8.250 nan 0.000 0.473 241 L N 0.032 121.260 121.223 0.007 0.000 2.358 241 L HA 0.935 5.275 4.340 -0.000 0.000 0.268 241 L C 1.160 178.122 176.870 0.153 0.000 1.032 241 L CA -0.159 54.716 54.840 0.058 0.000 0.805 241 L CB 1.312 43.375 42.059 0.008 0.000 1.253 241 L HN 1.510 nan 8.230 nan 0.000 0.452 242 S N 1.143 116.993 115.700 0.250 0.000 2.548 242 S HA 0.459 4.929 4.470 -0.000 0.000 0.277 242 S C -2.236 172.422 174.600 0.096 0.000 1.315 242 S CA -0.920 57.366 58.200 0.144 0.000 1.050 242 S CB 0.512 63.780 63.200 0.113 0.000 0.918 242 S HN 0.790 nan 8.310 nan 0.000 0.497 243 P HA 0.067 nan 4.420 nan 0.000 0.258 243 P C -0.151 177.125 177.300 -0.038 0.000 1.563 243 P CA 0.116 63.224 63.100 0.012 0.000 1.241 243 P CB 0.169 31.886 31.700 0.029 0.000 1.811 244 Q N 0.924 120.615 119.800 -0.182 0.000 2.356 244 Q HA 0.128 4.468 4.340 -0.000 0.000 0.205 244 Q C 1.062 176.971 176.000 -0.152 0.000 0.901 244 Q CA 0.082 55.739 55.803 -0.244 0.000 0.938 244 Q CB 0.596 29.012 28.738 -0.536 0.000 1.081 244 Q HN 0.452 nan 8.270 nan 0.000 0.517 245 I N 1.028 121.572 120.570 -0.043 0.000 2.385 245 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 245 I C 0.064 176.340 176.117 0.265 0.000 0.988 245 I CA -0.696 60.654 61.300 0.084 0.000 1.265 245 I CB 0.747 38.853 38.000 0.177 0.000 1.388 245 I HN -0.046 nan 8.210 nan 0.000 0.480 246 N N 3.953 122.701 118.700 0.081 0.000 2.335 246 N HA 0.673 5.413 4.740 -0.000 0.000 0.304 246 N C 1.211 176.451 175.510 -0.449 0.000 1.135 246 N CA 0.254 53.226 53.050 -0.129 0.000 0.817 246 N CB 2.230 40.636 38.487 -0.134 0.000 1.294 246 N HN 0.854 nan 8.380 nan 0.000 0.497 247 A N 1.048 123.164 122.820 -1.174 0.000 1.986 247 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 247 A C 1.938 179.414 177.584 -0.181 0.000 1.171 247 A CA 2.284 53.797 52.037 -0.873 0.000 0.640 247 A CB -0.772 17.740 19.000 -0.814 0.000 0.811 247 A HN 0.734 nan 8.150 nan 0.000 0.451 248 S N -0.094 115.494 115.700 -0.188 0.000 2.500 248 S HA -0.162 4.308 4.470 -0.000 0.000 0.239 248 S C 1.234 175.790 174.600 -0.073 0.000 0.989 248 S CA 1.344 59.498 58.200 -0.077 0.000 0.951 248 S CB -0.827 62.321 63.200 -0.088 0.000 0.759 248 S HN 0.726 nan 8.310 nan 0.000 0.523 249 N N 0.103 118.681 118.700 -0.204 0.000 2.494 249 N HA 0.219 4.959 4.740 -0.000 0.000 0.182 249 N C -0.714 174.487 175.510 -0.515 0.000 1.076 249 N CA 0.407 53.211 53.050 -0.410 0.000 0.908 249 N CB 0.067 38.164 38.487 -0.650 0.000 0.967 249 N HN 0.396 nan 8.380 nan 0.000 0.449 250 F N -0.172 119.840 119.950 0.104 0.000 2.546 250 F HA 0.422 4.949 4.527 -0.000 0.000 0.320 250 F C -0.622 175.395 175.800 0.361 0.000 1.076 250 F CA -1.339 56.768 58.000 0.178 0.000 0.928 250 F CB 1.208 40.229 39.000 0.034 0.000 1.189 250 F HN -0.115 nan 8.300 nan 0.000 0.465 251 Y N 0.746 121.366 120.300 0.533 0.000 2.480 251 Y HA 0.569 5.119 4.550 -0.000 0.000 0.329 251 Y C -1.779 174.291 175.900 0.283 0.000 1.127 251 Y CA -2.191 56.154 58.100 0.408 0.000 1.037 251 Y CB 0.551 39.125 38.460 0.189 0.000 1.320 251 Y HN 0.553 nan 8.280 nan 0.000 0.446 252 F N 5.049 124.913 119.950 -0.144 0.000 2.484 252 F HA 0.350 4.877 4.527 -0.000 0.000 0.360 252 F C -0.099 175.570 175.800 -0.217 0.000 1.101 252 F CA 0.194 57.843 58.000 -0.585 0.000 1.251 252 F CB 0.675 39.281 39.000 -0.657 0.000 1.132 252 F HN 0.766 nan 8.300 nan 0.000 0.570 253 N N 4.706 122.826 118.700 -0.966 0.000 2.479 253 N HA 0.194 4.934 4.740 -0.000 0.000 0.261 253 N C 0.593 175.750 175.510 -0.587 0.000 0.979 253 N CA 0.358 53.121 53.050 -0.478 0.000 0.930 253 N CB 1.739 40.004 38.487 -0.370 0.000 1.172 253 N HN 0.809 nan 8.380 nan 0.000 0.499 254 K N 1.809 122.125 120.400 -0.139 0.000 2.032 254 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 254 K C 1.886 178.462 176.600 -0.040 0.000 1.048 254 K CA 2.568 58.868 56.287 0.022 0.000 0.927 254 K CB -1.751 30.810 32.500 0.102 0.000 0.712 254 K HN 0.825 nan 8.250 nan 0.000 0.441 255 T N -1.842 112.688 114.554 -0.039 0.000 2.788 255 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 255 T C 2.334 177.011 174.700 -0.040 0.000 1.044 255 T CA 2.505 64.592 62.100 -0.021 0.000 1.139 255 T CB -0.503 68.363 68.868 -0.003 0.000 0.867 255 T HN 0.637 nan 8.240 nan 0.000 0.454 256 K N 1.050 121.394 120.400 -0.095 0.000 2.007 256 K HA 0.422 4.742 4.320 -0.000 0.000 0.206 256 K C 2.327 178.920 176.600 -0.012 0.000 1.047 256 K CA 1.542 57.797 56.287 -0.053 0.000 0.937 256 K CB -1.547 30.894 32.500 -0.098 0.000 0.718 256 K HN 1.391 nan 8.250 nan 0.000 0.438 257 G N -1.636 107.009 108.800 -0.259 0.000 2.179 257 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 257 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 257 G C 0.112 174.581 174.900 -0.719 0.000 0.990 257 G CA 0.178 45.076 45.100 -0.336 0.000 0.646 257 G HN 0.547 nan 8.290 nan 0.000 0.517 258 F N -1.400 118.241 119.950 -0.515 0.000 2.664 258 F HA 0.726 5.252 4.527 -0.000 0.000 0.317 258 F C 0.201 175.683 175.800 -0.530 0.000 1.108 258 F CA -1.745 56.070 58.000 -0.308 0.000 0.957 258 F CB 0.669 39.609 39.000 -0.100 0.000 1.365 258 F HN -0.031 nan 8.300 nan 0.000 0.475 259 Y N 0.395 120.721 120.300 0.042 0.000 2.379 259 Y HA 0.414 4.964 4.550 -0.000 0.000 0.337 259 Y C 0.404 176.219 175.900 -0.142 0.000 1.238 259 Y CA 0.088 58.156 58.100 -0.053 0.000 1.405 259 Y CB 0.665 39.200 38.460 0.125 0.000 1.310 259 Y HN 0.483 nan 8.280 nan 0.000 0.569 260 c N 2.140 120.620 118.600 -0.200 0.000 3.108 260 c HA 0.698 5.268 4.570 -0.000 0.000 0.321 260 c C -0.505 173.547 174.090 -0.064 0.000 1.357 260 c CA -1.301 54.891 56.329 -0.228 0.000 1.562 260 c CB 1.289 43.515 42.510 -0.473 0.000 2.003 260 c HN 0.624 nan 8.230 nan 0.000 0.460 261 L N 0.885 122.131 121.223 0.038 0.000 2.322 261 L HA 0.900 5.240 4.340 -0.000 0.000 0.269 261 L C 0.275 177.223 176.870 0.130 0.000 1.012 261 L CA -0.550 54.320 54.840 0.050 0.000 0.815 261 L CB 0.643 42.688 42.059 -0.023 0.000 1.295 261 L HN 0.842 nan 8.230 nan 0.000 0.438 262 R N -0.039 120.479 120.500 0.031 0.000 2.521 262 R HA 0.628 4.968 4.340 -0.000 0.000 0.295 262 R C -1.060 175.203 176.300 -0.062 0.000 1.183 262 R CA -0.046 56.064 56.100 0.018 0.000 0.957 262 R CB 0.505 30.825 30.300 0.033 0.000 1.171 262 R HN 0.846 nan 8.270 nan 0.000 0.494 263 D N 0.625 120.997 120.400 -0.047 0.000 2.629 263 D HA 0.848 5.488 4.640 -0.000 0.000 0.250 263 D C 1.008 177.286 176.300 -0.037 0.000 1.126 263 D CA 0.612 54.578 54.000 -0.056 0.000 0.852 263 D CB 1.127 41.896 40.800 -0.052 0.000 1.335 263 D HN 1.939 nan 8.370 nan 0.000 0.518 264 S N -0.057 115.619 115.700 -0.039 0.000 4.151 264 S HA -0.012 4.458 4.470 -0.000 0.000 0.603 264 S C 1.879 176.461 174.600 -0.030 0.000 1.878 264 S CA 2.021 60.203 58.200 -0.030 0.000 4.246 264 S CB -1.541 61.646 63.200 -0.022 0.000 0.211 264 S HN 2.103 nan 8.310 nan 0.000 0.469 265 G N 0.655 109.440 108.800 -0.025 0.000 3.377 265 G HA2 0.629 4.589 3.960 -0.000 0.000 0.257 265 G HA3 0.629 4.589 3.960 -0.000 0.000 0.257 265 G C 0.292 175.179 174.900 -0.021 0.000 1.038 265 G CA 1.620 46.704 45.100 -0.026 0.000 0.809 265 G HN 1.572 nan 8.290 nan 0.000 0.526 266 K N 0.617 121.009 120.400 -0.015 0.000 2.218 266 K HA 0.574 4.894 4.320 -0.000 0.000 0.276 266 K C -1.242 175.366 176.600 0.013 0.000 1.022 266 K CA -0.512 55.773 56.287 -0.003 0.000 0.946 266 K CB 0.926 33.426 32.500 -0.001 0.000 1.000 266 K HN 0.115 nan 8.250 nan 0.000 0.468 267 D N 0.098 120.515 120.400 0.029 0.000 2.505 267 D HA 0.617 5.257 4.640 -0.000 0.000 0.250 267 D C -0.214 176.146 176.300 0.100 0.000 1.164 267 D CA 0.296 54.344 54.000 0.080 0.000 0.870 267 D CB 1.049 41.864 40.800 0.025 0.000 1.160 267 D HN 0.817 nan 8.370 nan 0.000 0.549 268 R N 1.138 121.711 120.500 0.121 0.000 2.774 268 R HA 0.863 5.203 4.340 -0.000 0.000 0.272 268 R C -0.943 175.387 176.300 0.050 0.000 1.000 268 R CA -0.634 55.508 56.100 0.071 0.000 0.906 268 R CB 0.481 30.801 30.300 0.034 0.000 1.227 268 R HN 0.602 nan 8.270 nan 0.000 0.468 282 D N 4.169 124.543 120.400 -0.044 0.000 2.472 282 D HA 0.405 5.045 4.640 -0.000 0.000 0.248 282 D C -1.213 175.065 176.300 -0.038 0.000 1.174 282 D CA -0.062 53.916 54.000 -0.037 0.000 0.883 282 D CB 0.557 41.330 40.800 -0.044 0.000 1.149 282 D HN 0.745 nan 8.370 nan 0.000 0.488 283 P HA -0.130 nan 4.420 nan 0.000 0.216 283 P C 2.161 179.447 177.300 -0.023 0.000 1.150 283 P CA 2.578 65.667 63.100 -0.018 0.000 0.843 283 P CB 0.201 31.899 31.700 -0.002 0.000 0.787 284 K N -0.539 119.848 120.400 -0.021 0.000 2.209 284 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 284 K C 2.195 178.773 176.600 -0.038 0.000 1.048 284 K CA 1.972 58.247 56.287 -0.020 0.000 0.940 284 K CB -1.987 30.502 32.500 -0.018 0.000 0.729 284 K HN 0.187 nan 8.250 nan 0.000 0.451 285 L N -0.318 120.872 121.223 -0.056 0.000 2.034 285 L HA 0.349 4.689 4.340 -0.000 0.000 0.203 285 L C 2.774 179.579 176.870 -0.108 0.000 1.074 285 L CA 1.843 56.638 54.840 -0.076 0.000 0.748 285 L CB -1.413 40.597 42.059 -0.081 0.000 0.905 285 L HN 0.437 nan 8.230 nan 0.000 0.439 286 L N 1.583 122.728 121.223 -0.131 0.000 2.089 286 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 286 L C 2.600 179.223 176.870 -0.413 0.000 1.079 286 L CA 3.085 57.772 54.840 -0.254 0.000 0.758 286 L CB -1.198 40.749 42.059 -0.186 0.000 0.891 286 L HN 0.608 nan 8.230 nan 0.000 0.433 287 D N -1.199 119.103 120.400 -0.163 0.000 2.097 287 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 287 D C 2.247 178.542 176.300 -0.008 0.000 0.989 287 D CA 2.571 56.560 54.000 -0.018 0.000 0.827 287 D CB -0.724 40.106 40.800 0.051 0.000 0.966 287 D HN 0.564 nan 8.370 nan 0.000 0.456 288 K N 0.079 120.459 120.400 -0.033 0.000 2.113 288 K HA 0.060 4.380 4.320 -0.000 0.000 0.208 288 K C 2.361 178.971 176.600 0.017 0.000 1.047 288 K CA 1.333 57.615 56.287 -0.008 0.000 0.928 288 K CB -1.030 31.444 32.500 -0.044 0.000 0.716 288 K HN 0.567 nan 8.250 nan 0.000 0.446 289 L N -0.228 120.973 121.223 -0.036 0.000 2.017 289 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 289 L C 2.915 179.952 176.870 0.278 0.000 1.073 289 L CA 1.385 56.273 54.840 0.080 0.000 0.745 289 L CB -0.550 41.517 42.059 0.013 0.000 0.894 289 L HN 0.536 nan 8.230 nan 0.000 0.432 290 H N -0.076 119.144 119.070 0.249 0.000 2.290 290 H HA -0.176 4.379 4.556 -0.000 0.000 0.298 290 H C 2.428 177.888 175.328 0.219 0.000 1.087 290 H CA 1.900 58.107 56.048 0.265 0.000 1.291 290 H CB -0.649 29.235 29.762 0.203 0.000 1.369 290 H HN 0.450 nan 8.280 nan 0.000 0.492 291 E N 1.292 121.656 120.200 0.273 0.000 2.118 291 E HA -0.222 4.127 4.350 -0.000 0.000 0.195 291 E C 2.092 178.769 176.600 0.129 0.000 0.992 291 E CA 1.348 57.852 56.400 0.173 0.000 0.804 291 E CB -1.118 28.657 29.700 0.124 0.000 0.741 291 E HN 0.612 nan 8.360 nan 0.000 0.458 292 Y N -0.114 120.166 120.300 -0.034 0.000 2.145 292 Y HA -0.043 4.507 4.550 -0.000 0.000 0.286 292 Y C 1.951 177.711 175.900 -0.233 0.000 1.145 292 Y CA 1.942 59.921 58.100 -0.201 0.000 1.148 292 Y CB -0.346 37.879 38.460 -0.391 0.000 0.981 292 Y HN 0.216 nan 8.280 nan 0.000 0.507 293 F N -0.732 119.150 119.950 -0.114 0.000 2.615 293 F HA 0.062 4.589 4.527 -0.000 0.000 0.297 293 F C 2.886 178.617 175.800 -0.115 0.000 1.124 293 F CA 1.142 59.009 58.000 -0.222 0.000 1.451 293 F CB -1.455 37.481 39.000 -0.108 0.000 1.103 293 F HN 0.324 nan 8.300 nan 0.000 0.569 294 H N 0.126 119.281 119.070 0.142 0.000 2.267 294 H HA -0.197 4.359 4.556 -0.000 0.000 0.291 294 H C 2.171 177.522 175.328 0.037 0.000 1.094 294 H CA 3.081 59.202 56.048 0.121 0.000 1.227 294 H CB -1.120 28.712 29.762 0.117 0.000 1.351 294 H HN 0.350 nan 8.280 nan 0.000 0.483 295 E N 1.341 121.527 120.200 -0.022 0.000 2.007 295 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 295 E C 0.938 177.493 176.600 -0.075 0.000 0.999 295 E CA 1.178 57.548 56.400 -0.050 0.000 0.811 295 E CB -1.985 27.670 29.700 -0.075 0.000 0.762 295 E HN 0.699 nan 8.360 nan 0.000 0.450 296 P HA -0.204 nan 4.420 nan 0.000 0.217 296 P C 0.972 178.272 177.300 -0.001 0.000 1.148 296 P CA 1.629 64.684 63.100 -0.074 0.000 0.834 296 P CB -0.046 31.591 31.700 -0.105 0.000 0.783 297 N N -0.543 118.128 118.700 -0.047 0.000 2.062 297 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 297 N C 2.011 177.208 175.510 -0.522 0.000 1.042 297 N CA 2.028 54.953 53.050 -0.207 0.000 0.845 297 N CB -1.227 37.160 38.487 -0.166 0.000 1.024 297 N HN 0.119 nan 8.380 nan 0.000 0.424 298 K N 1.338 121.544 120.400 -0.323 0.000 2.077 298 K HA -0.259 4.061 4.320 -0.000 0.000 0.213 298 K C 2.375 178.981 176.600 0.011 0.000 1.051 298 K CA 2.730 58.956 56.287 -0.102 0.000 0.929 298 K CB -1.681 30.835 32.500 0.027 0.000 0.715 298 K HN 0.551 nan 8.250 nan 0.000 0.451 299 K N -0.112 120.297 120.400 0.015 0.000 2.063 299 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 299 K C 2.109 178.927 176.600 0.362 0.000 1.048 299 K CA 1.745 58.083 56.287 0.084 0.000 0.928 299 K CB -0.919 31.461 32.500 -0.199 0.000 0.713 299 K HN 0.576 nan 8.250 nan 0.000 0.442 300 F N 0.689 120.766 119.950 0.211 0.000 2.113 300 F HA 0.011 4.538 4.527 -0.000 0.000 0.297 300 F C 1.946 177.977 175.800 0.384 0.000 1.103 300 F CA 0.931 59.133 58.000 0.338 0.000 1.248 300 F CB -0.238 38.975 39.000 0.355 0.000 0.999 300 F HN 0.153 nan 8.300 nan 0.000 0.475 301 F N 1.345 121.435 119.950 0.232 0.000 2.065 301 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 301 F C 2.740 178.494 175.800 -0.078 0.000 1.112 301 F CA 1.901 59.907 58.000 0.010 0.000 1.212 301 F CB -1.854 37.179 39.000 0.056 0.000 0.975 301 F HN 0.056 nan 8.300 nan 0.000 0.476 302 K N 0.700 121.232 120.400 0.220 0.000 2.026 302 K HA 0.039 4.359 4.320 -0.000 0.000 0.208 302 K C 2.482 179.125 176.600 0.072 0.000 1.048 302 K CA 2.026 58.385 56.287 0.120 0.000 0.929 302 K CB -1.721 30.856 32.500 0.127 0.000 0.713 302 K HN 0.283 nan 8.250 nan 0.000 0.439 303 L N 0.420 121.706 121.223 0.106 0.000 2.127 303 L HA 0.290 4.630 4.340 -0.000 0.000 0.211 303 L C 3.080 179.923 176.870 -0.044 0.000 1.089 303 L CA 2.954 57.835 54.840 0.067 0.000 0.757 303 L CB -1.627 40.502 42.059 0.117 0.000 0.899 303 L HN 0.669 nan 8.230 nan 0.000 0.434 304 V N -2.201 117.602 119.914 -0.185 0.000 2.949 304 V HA 0.489 4.609 4.120 -0.000 0.000 0.245 304 V C 2.109 178.121 176.094 -0.136 0.000 1.086 304 V CA 1.523 63.700 62.300 -0.206 0.000 1.097 304 V CB -0.340 31.232 31.823 -0.418 0.000 0.762 304 V HN 1.818 nan 8.190 nan 0.000 0.470 305 G N 0.418 109.144 108.800 -0.122 0.000 2.167 305 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.194 305 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.194 305 G C 0.085 174.880 174.900 -0.176 0.000 1.027 305 G CA 0.305 45.339 45.100 -0.109 0.000 0.717 305 G HN 1.621 nan 8.290 nan 0.000 0.501 306 R N -1.454 118.897 120.500 -0.249 0.000 2.633 306 R HA 0.609 4.949 4.340 -0.000 0.000 0.255 306 R C -0.159 175.724 176.300 -0.696 0.000 1.106 306 R CA -0.205 55.634 56.100 -0.435 0.000 0.959 306 R CB 0.204 30.220 30.300 -0.474 0.000 1.259 306 R HN 0.630 nan 8.270 nan 0.000 0.453 307 T N -0.477 113.541 114.554 -0.893 0.000 2.824 307 T HA 0.685 5.035 4.350 -0.000 0.000 0.277 307 T C -0.301 173.462 174.700 -1.561 0.000 0.975 307 T CA -0.301 60.910 62.100 -1.482 0.000 0.966 307 T CB 0.640 68.794 68.868 -1.190 0.000 1.054 307 T HN 0.351 nan 8.240 nan 0.000 0.533 308 F N -0.632 118.546 119.950 -1.286 0.000 2.613 308 F HA 0.358 4.885 4.527 -0.000 0.000 0.310 308 F C 0.097 175.452 175.800 -0.742 0.000 1.085 308 F CA -1.311 56.115 58.000 -0.956 0.000 0.945 308 F CB 1.850 39.937 39.000 -1.522 0.000 1.298 308 F HN 0.565 nan 8.300 nan 0.000 0.455 309 D N 2.036 122.255 120.400 -0.301 0.000 2.713 309 D HA 0.052 4.692 4.640 -0.000 0.000 0.229 309 D C -1.136 175.164 176.300 0.000 0.000 1.136 309 D CA 0.058 53.977 54.000 -0.136 0.000 1.010 309 D CB -0.126 40.626 40.800 -0.080 0.000 1.084 309 D HN 0.156 nan 8.370 nan 0.000 0.495 310 W N 2.036 123.388 121.300 0.086 0.000 2.496 310 W HA 0.256 4.916 4.660 -0.000 0.000 0.327 310 W C 1.241 177.701 176.519 -0.098 0.000 1.086 310 W CA -0.970 56.346 57.345 -0.049 0.000 1.222 310 W CB 0.093 29.632 29.460 0.132 0.000 1.304 310 W HN 0.195 nan 8.180 nan 0.000 0.547 311 H N 0.000 119.180 119.070 0.184 0.000 2.539 311 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 311 H CA 0.000 55.995 56.048 -0.088 0.000 1.023 311 H CB 0.000 29.302 29.762 -0.767 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496