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 2bh1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEFLTVRLSS QKEADIPWLV WSAEQQEVIA SGQVAGWEAL HEIESYADQR DATA SEQUENCE SVVVLLAASD LILTSVEIPP GASRQLENML PYLLEDEIAQ DVEDVHFCVL DATA SEQUENCE SKGRETADVV GVDRLWLRAC LDHLKACGFD VKRVLPDVLA IPRPEHGLAA DATA SEQUENCE LQLGDEWLVR KSTTQGMAVD AQWLSLLAAS DWVQNEGEYL PLQALTPLPE DATA SEQUENCE LSLAETQEWR YEPSGLVMQL LTQEALTSKF NLLTGSFK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.031 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 E N 0.412 120.464 120.200 -0.247 0.000 2.234 3 E HA 0.684 5.055 4.350 0.035 0.000 0.266 3 E C -1.813 174.632 176.600 -0.258 0.000 0.877 3 E CA -0.620 55.725 56.400 -0.090 0.000 0.758 3 E CB 1.561 31.237 29.700 -0.041 0.000 1.170 3 E HN 0.301 nan 8.360 nan 0.000 0.415 4 F N 1.844 121.896 119.950 0.170 0.000 2.561 4 F HA 0.470 5.023 4.527 0.043 0.000 0.321 4 F C -0.531 175.385 175.800 0.193 0.000 1.065 4 F CA -1.096 57.012 58.000 0.181 0.000 0.934 4 F CB 1.203 40.331 39.000 0.212 0.000 1.215 4 F HN 0.243 nan 8.300 nan 0.000 0.471 5 L N 2.170 123.600 121.223 0.345 0.000 2.345 5 L HA 0.576 4.938 4.340 0.035 0.000 0.274 5 L C -0.598 176.440 176.870 0.279 0.000 0.999 5 L CA -0.054 54.967 54.840 0.302 0.000 0.849 5 L CB 0.978 43.195 42.059 0.263 0.000 1.220 5 L HN 0.560 nan 8.230 nan 0.000 0.422 6 T N 4.238 118.940 114.554 0.247 0.000 2.837 6 T HA 0.731 5.102 4.350 0.035 0.000 0.285 6 T C -0.613 174.185 174.700 0.162 0.000 0.984 6 T CA -0.373 61.825 62.100 0.164 0.000 1.049 6 T CB 1.484 70.406 68.868 0.090 0.000 0.947 6 T HN 0.364 nan 8.240 nan 0.000 0.472 7 V N 3.187 123.162 119.914 0.103 0.000 2.686 7 V HA 0.584 4.725 4.120 0.035 0.000 0.306 7 V C -0.346 175.765 176.094 0.029 0.000 1.065 7 V CA -1.164 61.180 62.300 0.073 0.000 0.894 7 V CB 1.949 33.767 31.823 -0.009 0.000 1.004 7 V HN 0.743 nan 8.190 nan 0.000 0.424 8 R N 4.121 124.643 120.500 0.035 0.000 2.229 8 R HA 0.703 5.064 4.340 0.035 0.000 0.332 8 R C -1.563 174.762 176.300 0.042 0.000 0.989 8 R CA -0.206 55.911 56.100 0.029 0.000 0.842 8 R CB 0.899 31.209 30.300 0.017 0.000 1.119 8 R HN 0.608 nan 8.270 nan 0.000 0.456 9 L N 2.642 123.897 121.223 0.053 0.000 2.346 9 L HA 0.670 5.031 4.340 0.035 0.000 0.274 9 L C -0.659 176.347 176.870 0.226 0.000 1.007 9 L CA 0.053 54.951 54.840 0.096 0.000 0.818 9 L CB 2.239 44.285 42.059 -0.021 0.000 1.284 9 L HN 0.804 nan 8.230 nan 0.000 0.424 10 S N -0.203 115.707 115.700 0.351 0.000 2.667 10 S HA 0.470 4.961 4.470 0.035 0.000 0.292 10 S C 0.734 175.672 174.600 0.564 0.000 1.126 10 S CA 0.091 58.513 58.200 0.370 0.000 0.881 10 S CB 1.605 64.919 63.200 0.190 0.000 1.132 10 S HN 0.774 nan 8.310 nan 0.000 0.492 11 S N 1.289 117.220 115.700 0.385 0.000 2.470 11 S HA 0.071 4.562 4.470 0.035 0.000 0.225 11 S C 0.261 174.832 174.600 -0.049 0.000 1.006 11 S CA 0.233 58.590 58.200 0.261 0.000 0.934 11 S CB -0.237 62.830 63.200 -0.223 0.000 0.778 11 S HN 0.660 nan 8.310 nan 0.000 0.517 12 Q N 1.978 121.753 119.800 -0.041 0.000 2.359 12 Q HA 0.262 4.623 4.340 0.035 0.000 0.249 12 Q C 0.449 176.367 176.000 -0.137 0.000 1.181 12 Q CA 0.249 55.991 55.803 -0.100 0.000 0.897 12 Q CB 0.606 29.308 28.738 -0.059 0.000 1.424 12 Q HN 0.562 nan 8.270 nan 0.000 0.478 13 K N 1.506 121.708 120.400 -0.330 0.000 2.365 13 K HA -0.107 4.234 4.320 0.035 0.000 0.199 13 K C 0.790 177.316 176.600 -0.123 0.000 1.045 13 K CA 0.818 56.810 56.287 -0.492 0.000 0.962 13 K CB 0.448 32.515 32.500 -0.721 0.000 0.759 13 K HN 0.493 nan 8.250 nan 0.000 0.469 14 E N 0.499 120.654 120.200 -0.075 0.000 2.447 14 E HA 0.073 4.444 4.350 0.035 0.000 0.195 14 E C 0.044 176.658 176.600 0.022 0.000 1.028 14 E CA -0.321 56.074 56.400 -0.008 0.000 0.876 14 E CB 0.473 30.159 29.700 -0.024 0.000 0.885 14 E HN 0.203 nan 8.360 nan 0.000 0.500 15 A N 1.595 124.430 122.820 0.025 0.000 2.445 15 A HA 0.030 4.371 4.320 0.035 0.000 0.242 15 A C -0.265 177.361 177.584 0.070 0.000 1.075 15 A CA -0.386 51.673 52.037 0.036 0.000 0.777 15 A CB 0.253 19.272 19.000 0.031 0.000 1.013 15 A HN -0.045 nan 8.150 nan 0.000 0.493 16 D N 0.451 120.879 120.400 0.047 0.000 2.455 16 D HA 0.288 4.949 4.640 0.035 0.000 0.241 16 D C -0.296 176.047 176.300 0.072 0.000 1.138 16 D CA 0.994 55.029 54.000 0.057 0.000 0.877 16 D CB 0.371 41.187 40.800 0.027 0.000 1.187 16 D HN 0.354 nan 8.370 nan 0.000 0.451 17 I N 4.565 125.195 120.570 0.100 0.000 2.354 17 I HA 0.231 4.422 4.170 0.035 0.000 0.286 17 I C -2.240 173.955 176.117 0.131 0.000 1.007 17 I CA -2.126 59.238 61.300 0.107 0.000 1.167 17 I CB 1.808 39.873 38.000 0.108 0.000 1.320 17 I HN 0.061 nan 8.210 nan 0.000 0.458 18 P HA 0.124 nan 4.420 nan 0.000 0.275 18 P C -1.224 176.143 177.300 0.112 0.000 1.228 18 P CA -0.120 62.989 63.100 0.014 0.000 0.786 18 P CB 0.489 32.157 31.700 -0.054 0.000 0.927 19 W N 3.203 124.483 121.300 -0.034 0.000 3.029 19 W HA 0.807 5.486 4.660 0.031 0.000 0.339 19 W C -2.576 173.915 176.519 -0.047 0.000 1.198 19 W CA -1.248 56.078 57.345 -0.032 0.000 1.148 19 W CB 1.112 30.559 29.460 -0.022 0.000 1.451 19 W HN 0.319 nan 8.180 nan 0.000 0.564 20 L N 2.016 123.380 121.223 0.235 0.000 2.592 20 L HA 0.489 4.850 4.340 0.035 0.000 0.258 20 L C -1.700 175.326 176.870 0.260 0.000 0.926 20 L CA -0.534 54.344 54.840 0.065 0.000 0.885 20 L CB 2.094 44.130 42.059 -0.039 0.000 1.380 20 L HN 0.300 nan 8.230 nan 0.000 0.415 21 V N 3.852 123.915 119.914 0.249 0.000 2.394 21 V HA 0.374 4.515 4.120 0.035 0.000 0.282 21 V C -0.750 175.550 176.094 0.343 0.000 1.031 21 V CA -0.210 62.263 62.300 0.287 0.000 0.881 21 V CB 1.566 33.532 31.823 0.238 0.000 0.982 21 V HN 0.721 nan 8.190 nan 0.000 0.451 22 W N 3.925 125.320 121.300 0.159 0.000 2.587 22 W HA 0.511 5.205 4.660 0.056 0.000 0.324 22 W C -0.264 176.370 176.519 0.191 0.000 1.040 22 W CA -0.656 56.778 57.345 0.147 0.000 1.222 22 W CB 2.129 31.670 29.460 0.136 0.000 1.381 22 W HN 0.518 nan 8.180 nan 0.000 0.483 23 S N 4.081 119.499 115.700 -0.471 0.000 2.434 23 S HA 0.426 4.917 4.470 0.035 0.000 0.318 23 S C 0.781 174.908 174.600 -0.788 0.000 1.062 23 S CA 0.190 58.137 58.200 -0.421 0.000 1.116 23 S CB 1.093 64.102 63.200 -0.318 0.000 0.977 23 S HN 0.581 nan 8.310 nan 0.000 0.480 24 A N 4.003 126.664 122.820 -0.265 0.000 1.968 24 A HA -0.011 4.330 4.320 0.035 0.000 0.217 24 A C 1.915 179.480 177.584 -0.031 0.000 1.169 24 A CA 1.372 53.409 52.037 0.001 0.000 0.638 24 A CB -0.575 18.669 19.000 0.406 0.000 0.812 24 A HN 0.898 nan 8.150 nan 0.000 0.446 25 E N -0.091 120.085 120.200 -0.041 0.000 2.049 25 E HA -0.286 4.085 4.350 0.035 0.000 0.198 25 E C 1.821 178.367 176.600 -0.090 0.000 1.007 25 E CA 1.786 58.160 56.400 -0.043 0.000 0.809 25 E CB -0.153 29.521 29.700 -0.043 0.000 0.749 25 E HN 0.757 nan 8.360 nan 0.000 0.450 26 Q N -0.667 119.029 119.800 -0.172 0.000 2.319 26 Q HA 0.045 4.407 4.340 0.035 0.000 0.202 26 Q C -0.356 175.501 176.000 -0.239 0.000 0.896 26 Q CA -0.080 55.618 55.803 -0.175 0.000 0.942 26 Q CB 0.839 29.474 28.738 -0.172 0.000 1.083 26 Q HN 0.186 nan 8.270 nan 0.000 0.510 27 Q N 1.146 120.730 119.800 -0.360 0.000 2.452 27 Q HA -0.203 4.158 4.340 0.035 0.000 0.318 27 Q C -0.874 174.771 176.000 -0.591 0.000 1.386 27 Q CA 1.478 57.048 55.803 -0.389 0.000 0.872 27 Q CB -1.940 26.794 28.738 -0.006 0.000 1.151 27 Q HN 0.720 nan 8.270 nan 0.000 0.417 28 E N -2.981 116.570 120.200 -1.083 0.000 2.392 28 E HA 0.573 4.944 4.350 0.035 0.000 0.279 28 E C -0.706 175.569 176.600 -0.542 0.000 0.964 28 E CA -1.054 54.970 56.400 -0.627 0.000 0.777 28 E CB 1.362 30.916 29.700 -0.242 0.000 1.249 28 E HN -0.071 nan 8.360 nan 0.000 0.449 29 V N 3.148 123.080 119.914 0.030 0.000 2.521 29 V HA 0.039 4.180 4.120 0.035 0.000 0.286 29 V C 1.065 177.189 176.094 0.049 0.000 1.034 29 V CA 0.316 62.729 62.300 0.187 0.000 1.045 29 V CB 0.410 32.355 31.823 0.203 0.000 0.974 29 V HN 0.712 nan 8.190 nan 0.000 0.480 30 I N 3.248 123.858 120.570 0.067 0.000 2.556 30 I HA 0.325 4.516 4.170 0.035 0.000 0.251 30 I C 1.005 177.173 176.117 0.084 0.000 1.105 30 I CA 1.055 62.394 61.300 0.064 0.000 1.436 30 I CB 0.283 38.336 38.000 0.088 0.000 1.139 30 I HN 0.728 nan 8.210 nan 0.000 0.438 31 A N -0.417 122.447 122.820 0.073 0.000 2.609 31 A HA 0.750 5.091 4.320 0.035 0.000 0.291 31 A C -0.812 176.627 177.584 -0.241 0.000 1.096 31 A CA -0.053 51.983 52.037 -0.002 0.000 0.684 31 A CB 1.519 20.587 19.000 0.112 0.000 1.282 31 A HN 0.136 nan 8.150 nan 0.000 0.412 32 S N -0.774 114.547 115.700 -0.632 0.000 2.611 32 S HA 0.955 5.446 4.470 0.035 0.000 0.268 32 S C -0.167 173.558 174.600 -1.458 0.000 1.156 32 S CA 0.496 57.960 58.200 -1.226 0.000 0.817 32 S CB 0.972 63.827 63.200 -0.575 0.000 1.122 32 S HN 2.808 nan 8.310 nan 0.000 0.466 33 G N 0.140 107.937 108.800 -1.671 0.000 2.404 33 G HA2 0.466 4.447 3.960 0.035 0.000 0.253 33 G HA3 0.466 4.447 3.960 0.035 0.000 0.253 33 G C -2.167 172.321 174.900 -0.687 0.000 1.253 33 G CA -0.473 44.093 45.100 -0.890 0.000 0.917 33 G HN 0.878 nan 8.290 nan 0.000 0.480 34 Q N -0.511 119.262 119.800 -0.046 0.000 2.284 34 Q HA 0.545 4.906 4.340 0.035 0.000 0.269 34 Q C -0.865 175.306 176.000 0.285 0.000 1.026 34 Q CA -0.865 55.017 55.803 0.130 0.000 0.831 34 Q CB 2.768 31.516 28.738 0.018 0.000 1.322 34 Q HN 1.239 nan 8.270 nan 0.000 0.419 35 V N -0.088 119.998 119.914 0.287 0.000 2.630 35 V HA 0.938 5.079 4.120 0.035 0.000 0.305 35 V C -0.265 175.893 176.094 0.108 0.000 1.046 35 V CA -0.604 61.792 62.300 0.160 0.000 0.934 35 V CB 1.572 33.440 31.823 0.075 0.000 1.003 35 V HN 0.843 nan 8.190 nan 0.000 0.451 36 A N 3.744 126.611 122.820 0.079 0.000 2.922 36 A HA 0.765 5.106 4.320 0.035 0.000 0.298 36 A C 1.038 178.678 177.584 0.094 0.000 1.588 36 A CA 0.483 52.566 52.037 0.076 0.000 1.288 36 A CB -1.298 17.740 19.000 0.064 0.000 1.130 36 A HN 2.792 nan 8.150 nan 0.000 0.557 37 G N 0.317 109.191 108.800 0.123 0.000 2.712 37 G HA2 -0.187 3.794 3.960 0.035 0.000 0.683 37 G HA3 -0.187 3.794 3.960 0.035 0.000 0.683 37 G C 0.227 175.290 174.900 0.272 0.000 1.320 37 G CA -0.147 45.062 45.100 0.180 0.000 0.847 37 G HN 0.570 nan 8.290 nan 0.000 0.553 38 W N 0.169 121.478 121.300 0.016 0.000 2.321 38 W HA -0.002 4.675 4.660 0.028 0.000 0.306 38 W C 2.587 179.245 176.519 0.231 0.000 1.217 38 W CA 1.858 59.226 57.345 0.038 0.000 1.257 38 W CB -0.148 29.190 29.460 -0.204 0.000 1.145 38 W HN 0.659 nan 8.180 nan 0.000 0.509 39 E N -0.763 119.681 120.200 0.406 0.000 2.274 39 E HA -0.057 4.314 4.350 0.035 0.000 0.194 39 E C 2.015 178.797 176.600 0.303 0.000 0.996 39 E CA 1.184 57.802 56.400 0.363 0.000 0.840 39 E CB -0.620 29.247 29.700 0.279 0.000 0.772 39 E HN 0.210 nan 8.360 nan 0.000 0.491 40 A N 0.540 123.441 122.820 0.136 0.000 2.238 40 A HA 0.077 4.418 4.320 0.035 0.000 0.208 40 A C 1.990 179.410 177.584 -0.273 0.000 1.177 40 A CA -0.006 51.941 52.037 -0.151 0.000 0.804 40 A CB -0.423 18.549 19.000 -0.047 0.000 0.823 40 A HN 0.136 nan 8.150 nan 0.000 0.482 41 L N 0.058 121.235 121.223 -0.077 0.000 2.456 41 L HA -0.155 4.206 4.340 0.035 0.000 0.224 41 L C 2.589 179.462 176.870 0.005 0.000 1.148 41 L CA 1.026 55.814 54.840 -0.086 0.000 0.825 41 L CB -0.546 41.415 42.059 -0.164 0.000 0.937 41 L HN 0.750 nan 8.230 nan 0.000 0.450 42 H N -0.637 118.471 119.070 0.063 0.000 2.456 42 H HA -0.172 4.406 4.556 0.037 0.000 0.296 42 H C 1.352 176.687 175.328 0.012 0.000 1.079 42 H CA 1.264 57.338 56.048 0.044 0.000 1.322 42 H CB -0.231 29.543 29.762 0.020 0.000 1.388 42 H HN 0.470 nan 8.280 nan 0.000 0.538 43 E N 1.241 121.203 120.200 -0.397 0.000 2.265 43 E HA -0.059 4.312 4.350 0.035 0.000 0.196 43 E C 1.817 178.332 176.600 -0.141 0.000 0.996 43 E CA 1.294 57.571 56.400 -0.206 0.000 0.832 43 E CB 0.023 29.580 29.700 -0.238 0.000 0.756 43 E HN 0.786 nan 8.360 nan 0.000 0.491 44 I N -2.980 117.505 120.570 -0.141 0.000 3.936 44 I HA 0.236 4.427 4.170 0.035 0.000 0.330 44 I C 1.088 177.168 176.117 -0.062 0.000 1.509 44 I CA -0.220 60.997 61.300 -0.138 0.000 1.126 44 I CB 0.354 38.053 38.000 -0.501 0.000 1.115 44 I HN -0.151 nan 8.210 nan 0.000 0.424 45 E N 2.310 122.442 120.200 -0.113 0.000 2.049 45 E HA -0.237 4.134 4.350 0.035 0.000 0.198 45 E C 2.327 178.693 176.600 -0.391 0.000 1.007 45 E CA 2.342 58.528 56.400 -0.358 0.000 0.809 45 E CB -0.080 29.494 29.700 -0.209 0.000 0.749 45 E HN 0.759 nan 8.360 nan 0.000 0.450 46 S N 0.389 115.892 115.700 -0.328 0.000 2.407 46 S HA -0.253 4.238 4.470 0.035 0.000 0.235 46 S C 1.916 176.297 174.600 -0.364 0.000 1.036 46 S CA 1.341 59.323 58.200 -0.363 0.000 1.013 46 S CB -0.824 62.118 63.200 -0.429 0.000 0.820 46 S HN 0.345 nan 8.310 nan 0.000 0.476 47 Y N 1.684 121.850 120.300 -0.223 0.000 2.421 47 Y HA 0.208 4.781 4.550 0.038 0.000 0.292 47 Y C 2.776 178.588 175.900 -0.147 0.000 1.136 47 Y CA 0.420 58.424 58.100 -0.161 0.000 1.255 47 Y CB -0.370 37.969 38.460 -0.201 0.000 0.991 47 Y HN 0.442 nan 8.280 nan 0.000 0.552 48 A N -0.452 122.277 122.820 -0.151 0.000 2.206 48 A HA -0.025 4.316 4.320 0.035 0.000 0.211 48 A C 0.080 177.559 177.584 -0.175 0.000 1.158 48 A CA 0.207 52.117 52.037 -0.212 0.000 0.761 48 A CB -0.536 18.084 19.000 -0.633 0.000 0.801 48 A HN 0.180 nan 8.150 nan 0.000 0.473 49 D N 0.431 120.731 120.400 -0.168 0.000 2.390 49 D HA 0.380 5.041 4.640 0.035 0.000 0.249 49 D C 0.169 176.414 176.300 -0.093 0.000 1.144 49 D CA 0.500 54.417 54.000 -0.138 0.000 0.880 49 D CB 0.468 41.183 40.800 -0.142 0.000 1.182 49 D HN 0.193 nan 8.370 nan 0.000 0.451 50 Q N 0.570 120.316 119.800 -0.089 0.000 2.457 50 Q HA -0.262 4.099 4.340 0.035 0.000 0.283 50 Q C -0.796 175.152 176.000 -0.087 0.000 1.234 50 Q CA 0.993 56.749 55.803 -0.079 0.000 0.877 50 Q CB -0.983 27.714 28.738 -0.068 0.000 1.250 50 Q HN 0.440 nan 8.270 nan 0.000 0.481 51 R N -0.830 119.616 120.500 -0.089 0.000 2.548 51 R HA 0.467 4.828 4.340 0.035 0.000 0.280 51 R C -0.877 175.364 176.300 -0.099 0.000 1.061 51 R CA -0.748 55.287 56.100 -0.108 0.000 0.915 51 R CB 1.856 32.136 30.300 -0.033 0.000 1.210 51 R HN -0.001 nan 8.270 nan 0.000 0.442 52 S N 1.685 117.265 115.700 -0.201 0.000 2.516 52 S HA 0.110 4.601 4.470 0.035 0.000 0.282 52 S C 0.148 174.809 174.600 0.102 0.000 1.286 52 S CA -0.343 57.805 58.200 -0.086 0.000 1.066 52 S CB 0.659 63.744 63.200 -0.193 0.000 0.884 52 S HN 0.219 nan 8.310 nan 0.000 0.491 53 V N 5.105 125.100 119.914 0.136 0.000 2.407 53 V HA 0.377 4.518 4.120 0.035 0.000 0.278 53 V C -0.036 176.166 176.094 0.180 0.000 1.037 53 V CA -0.530 61.885 62.300 0.191 0.000 0.900 53 V CB 1.401 33.354 31.823 0.217 0.000 0.983 53 V HN 0.612 nan 8.190 nan 0.000 0.459 54 V N 5.794 125.819 119.914 0.185 0.000 2.407 54 V HA 0.400 4.541 4.120 0.035 0.000 0.291 54 V C -0.191 175.952 176.094 0.082 0.000 1.018 54 V CA -0.556 61.826 62.300 0.135 0.000 0.842 54 V CB 2.016 33.925 31.823 0.142 0.000 0.996 54 V HN 0.621 nan 8.190 nan 0.000 0.426 55 V N 6.656 126.598 119.914 0.046 0.000 2.439 55 V HA 0.437 4.578 4.120 0.035 0.000 0.282 55 V C -0.054 176.053 176.094 0.021 0.000 1.039 55 V CA -0.471 61.835 62.300 0.009 0.000 0.913 55 V CB 1.616 33.416 31.823 -0.038 0.000 0.983 55 V HN 0.634 nan 8.190 nan 0.000 0.460 56 L N 6.225 127.460 121.223 0.021 0.000 2.283 56 L HA 0.482 4.843 4.340 0.035 0.000 0.281 56 L C -0.309 176.587 176.870 0.044 0.000 1.033 56 L CA -0.282 54.577 54.840 0.032 0.000 0.848 56 L CB 0.810 42.883 42.059 0.022 0.000 1.226 56 L HN 0.407 nan 8.230 nan 0.000 0.429 57 L N 3.192 124.451 121.223 0.061 0.000 2.367 57 L HA 0.341 4.702 4.340 0.035 0.000 0.275 57 L C 1.009 177.942 176.870 0.106 0.000 1.129 57 L CA -0.316 54.592 54.840 0.113 0.000 0.839 57 L CB 1.332 43.478 42.059 0.146 0.000 1.133 57 L HN 0.704 nan 8.230 nan 0.000 0.453 58 A N 3.218 126.114 122.820 0.126 0.000 2.561 58 A HA 0.192 4.533 4.320 0.035 0.000 0.251 58 A C 1.211 178.828 177.584 0.054 0.000 1.062 58 A CA 0.518 52.601 52.037 0.076 0.000 0.761 58 A CB 0.300 19.343 19.000 0.072 0.000 0.986 58 A HN 0.972 nan 8.150 nan 0.000 0.510 59 A N 2.541 125.378 122.820 0.029 0.000 2.168 59 A HA 0.054 4.395 4.320 0.035 0.000 0.215 59 A C 2.166 179.744 177.584 -0.009 0.000 1.152 59 A CA 1.526 53.571 52.037 0.014 0.000 0.716 59 A CB -0.592 18.417 19.000 0.015 0.000 0.794 59 A HN 1.552 nan 8.150 nan 0.000 0.465 60 S N -0.451 115.238 115.700 -0.018 0.000 2.489 60 S HA -0.050 4.441 4.470 0.035 0.000 0.228 60 S C 0.674 175.218 174.600 -0.092 0.000 0.995 60 S CA 0.868 59.045 58.200 -0.038 0.000 0.934 60 S CB -0.117 63.059 63.200 -0.040 0.000 0.771 60 S HN 0.507 nan 8.310 nan 0.000 0.522 61 D N 1.038 121.369 120.400 -0.116 0.000 2.342 61 D HA 0.369 5.030 4.640 0.035 0.000 0.221 61 D C 0.049 176.244 176.300 -0.175 0.000 1.101 61 D CA 0.138 53.977 54.000 -0.269 0.000 0.837 61 D CB 0.391 40.941 40.800 -0.416 0.000 0.938 61 D HN 0.411 nan 8.370 nan 0.000 0.508 62 L N 0.338 121.516 121.223 -0.075 0.000 2.309 62 L HA 0.513 4.874 4.340 0.035 0.000 0.261 62 L C -0.163 176.682 176.870 -0.042 0.000 1.021 62 L CA -1.067 53.752 54.840 -0.035 0.000 0.823 62 L CB 2.553 44.616 42.059 0.007 0.000 1.366 62 L HN -0.306 nan 8.230 nan 0.000 0.423 63 I N 2.677 123.225 120.570 -0.037 0.000 2.312 63 I HA 0.347 4.538 4.170 0.035 0.000 0.290 63 I C -0.757 175.373 176.117 0.020 0.000 1.008 63 I CA -0.194 61.102 61.300 -0.006 0.000 1.226 63 I CB 1.093 39.096 38.000 0.005 0.000 1.371 63 I HN 0.273 nan 8.210 nan 0.000 0.468 64 L N 6.434 127.675 121.223 0.031 0.000 2.372 64 L HA 0.572 4.933 4.340 0.035 0.000 0.273 64 L C -0.173 176.745 176.870 0.080 0.000 0.989 64 L CA 0.074 54.941 54.840 0.045 0.000 0.841 64 L CB 1.967 44.048 42.059 0.037 0.000 1.225 64 L HN 0.650 nan 8.230 nan 0.000 0.414 65 T N 0.851 115.454 114.554 0.082 0.000 2.665 65 T HA 0.543 4.914 4.350 0.035 0.000 0.303 65 T C -1.267 173.474 174.700 0.069 0.000 1.334 65 T CA -0.321 61.837 62.100 0.096 0.000 1.011 65 T CB 1.886 70.809 68.868 0.092 0.000 1.573 65 T HN 0.367 nan 8.240 nan 0.000 0.492 66 S N 0.527 116.265 115.700 0.063 0.000 2.532 66 S HA 0.785 5.276 4.470 0.035 0.000 0.301 66 S C -0.576 174.039 174.600 0.025 0.000 1.083 66 S CA -0.641 57.581 58.200 0.036 0.000 1.025 66 S CB 1.464 64.681 63.200 0.028 0.000 1.056 66 S HN 0.886 nan 8.310 nan 0.000 0.494 67 V N -0.032 119.888 119.914 0.010 0.000 2.769 67 V HA 0.702 4.843 4.120 0.035 0.000 0.312 67 V C -0.509 175.584 176.094 -0.002 0.000 1.061 67 V CA -1.102 61.197 62.300 -0.001 0.000 0.931 67 V CB 1.611 33.421 31.823 -0.021 0.000 1.010 67 V HN 0.730 nan 8.190 nan 0.000 0.433 68 E N 2.394 122.593 120.200 -0.002 0.000 2.316 68 E HA 0.418 4.789 4.350 0.035 0.000 0.275 68 E C -0.581 176.017 176.600 -0.005 0.000 1.029 68 E CA -0.171 56.227 56.400 -0.002 0.000 0.871 68 E CB 0.801 30.501 29.700 -0.001 0.000 1.022 68 E HN 0.681 nan 8.360 nan 0.000 0.418 69 I N 7.186 127.755 120.570 -0.003 0.000 2.301 69 I HA 0.222 4.413 4.170 0.035 0.000 0.292 69 I C -1.885 174.231 176.117 -0.002 0.000 1.046 69 I CA -2.181 59.117 61.300 -0.003 0.000 1.282 69 I CB 0.884 38.884 38.000 -0.000 0.000 1.409 69 I HN 0.388 nan 8.210 nan 0.000 0.484 70 P HA 0.090 nan 4.420 nan 0.000 0.264 70 P C -2.402 174.896 177.300 -0.003 0.000 1.193 70 P CA -0.816 62.282 63.100 -0.004 0.000 0.763 70 P CB -0.255 31.442 31.700 -0.005 0.000 0.810 71 P HA 0.017 nan 4.420 nan 0.000 0.260 71 P C 1.084 178.382 177.300 -0.002 0.000 1.185 71 P CA 1.399 64.498 63.100 -0.002 0.000 0.763 71 P CB -0.049 31.649 31.700 -0.003 0.000 0.776 72 G N 3.212 112.012 108.800 -0.000 0.000 2.176 72 G HA2 -0.270 3.711 3.960 0.035 0.000 0.253 72 G HA3 -0.270 3.711 3.960 0.035 0.000 0.253 72 G C 0.747 175.648 174.900 0.002 0.000 0.979 72 G CA 0.154 45.255 45.100 0.001 0.000 0.641 72 G HN 0.745 nan 8.290 nan 0.000 0.530 73 A N 0.096 122.917 122.820 0.001 0.000 2.500 73 A HA 0.729 5.070 4.320 0.035 0.000 0.267 73 A C 1.907 179.495 177.584 0.006 0.000 1.290 73 A CA 1.731 53.770 52.037 0.003 0.000 0.928 73 A CB -0.140 18.860 19.000 0.001 0.000 1.066 73 A HN 1.107 nan 8.150 nan 0.000 0.516 74 S N 0.484 116.188 115.700 0.007 0.000 2.400 74 S HA -0.192 4.299 4.470 0.035 0.000 0.232 74 S C 2.036 176.643 174.600 0.012 0.000 1.025 74 S CA 1.799 60.005 58.200 0.009 0.000 0.993 74 S CB -0.230 62.975 63.200 0.009 0.000 0.808 74 S HN 0.680 nan 8.310 nan 0.000 0.478 75 R N 0.425 120.933 120.500 0.014 0.000 2.189 75 R HA 0.175 4.536 4.340 0.035 0.000 0.218 75 R C 1.585 177.897 176.300 0.020 0.000 1.074 75 R CA 0.793 56.904 56.100 0.017 0.000 0.991 75 R CB -0.047 30.263 30.300 0.017 0.000 0.883 75 R HN 0.342 nan 8.270 nan 0.000 0.457 76 Q N 0.291 120.102 119.800 0.019 0.000 2.201 76 Q HA 0.128 4.489 4.340 0.035 0.000 0.217 76 Q C 1.368 177.382 176.000 0.024 0.000 0.860 76 Q CA 0.082 55.900 55.803 0.024 0.000 0.984 76 Q CB 0.531 29.283 28.738 0.024 0.000 1.095 76 Q HN 0.366 nan 8.270 nan 0.000 0.477 77 L N 0.071 121.303 121.223 0.015 0.000 2.056 77 L HA -0.159 4.202 4.340 0.035 0.000 0.207 77 L C 2.115 178.978 176.870 -0.011 0.000 1.078 77 L CA 1.511 56.352 54.840 0.002 0.000 0.749 77 L CB 0.093 42.153 42.059 0.000 0.000 0.901 77 L HN 0.314 nan 8.230 nan 0.000 0.433 78 E N -0.141 120.058 120.200 -0.001 0.000 2.077 78 E HA -0.235 4.136 4.350 0.035 0.000 0.193 78 E C 1.753 178.343 176.600 -0.017 0.000 0.989 78 E CA 1.138 57.532 56.400 -0.010 0.000 0.800 78 E CB 0.135 29.847 29.700 0.019 0.000 0.746 78 E HN 0.526 nan 8.360 nan 0.000 0.452 79 N N 0.152 118.865 118.700 0.023 0.000 2.205 79 N HA -0.164 4.597 4.740 0.035 0.000 0.186 79 N C 1.613 177.181 175.510 0.097 0.000 1.015 79 N CA 1.253 54.340 53.050 0.061 0.000 0.862 79 N CB -0.147 38.394 38.487 0.090 0.000 0.986 79 N HN 0.294 nan 8.380 nan 0.000 0.429 80 M N -0.230 119.416 119.600 0.077 0.000 2.514 80 M HA 0.126 4.627 4.480 0.035 0.000 0.258 80 M C 1.714 177.994 176.300 -0.033 0.000 1.119 80 M CA 0.227 55.615 55.300 0.147 0.000 1.111 80 M CB 0.107 32.757 32.600 0.085 0.000 1.390 80 M HN 0.013 nan 8.290 nan 0.000 0.475 81 L N 0.388 121.485 121.223 -0.209 0.000 2.013 81 L HA -0.195 4.166 4.340 0.035 0.000 0.212 81 L C -0.508 175.952 176.870 -0.684 0.000 1.073 81 L CA 1.745 56.310 54.840 -0.458 0.000 0.753 81 L CB -2.174 39.511 42.059 -0.623 0.000 0.890 81 L HN 0.162 nan 8.230 nan 0.000 0.432 82 P HA -0.216 nan 4.420 nan 0.000 0.214 82 P C 1.326 178.412 177.300 -0.357 0.000 1.163 82 P CA 1.703 64.472 63.100 -0.553 0.000 0.889 82 P CB -0.101 31.269 31.700 -0.550 0.000 0.790 83 Y N -1.151 119.083 120.300 -0.109 0.000 2.242 83 Y HA -0.098 4.474 4.550 0.037 0.000 0.291 83 Y C 2.380 178.239 175.900 -0.069 0.000 1.137 83 Y CA 0.523 58.586 58.100 -0.062 0.000 1.181 83 Y CB -1.177 37.255 38.460 -0.047 0.000 0.989 83 Y HN -0.152 nan 8.280 nan 0.000 0.527 84 L N -0.585 120.658 121.223 0.035 0.000 2.156 84 L HA -0.156 4.205 4.340 0.035 0.000 0.208 84 L C 1.731 178.582 176.870 -0.032 0.000 1.095 84 L CA 1.104 55.939 54.840 -0.007 0.000 0.770 84 L CB -0.268 41.767 42.059 -0.041 0.000 0.914 84 L HN 0.322 nan 8.230 nan 0.000 0.439 85 L N -1.466 119.707 121.223 -0.083 0.000 2.590 85 L HA 0.030 4.391 4.340 0.035 0.000 0.227 85 L C 2.187 179.076 176.870 0.031 0.000 1.099 85 L CA 0.025 54.847 54.840 -0.030 0.000 0.872 85 L CB -0.083 41.943 42.059 -0.054 0.000 1.088 85 L HN 0.191 nan 8.230 nan 0.000 0.479 86 E N 1.077 121.291 120.200 0.023 0.000 2.136 86 E HA -0.316 4.055 4.350 0.035 0.000 0.208 86 E C 1.086 177.718 176.600 0.052 0.000 1.035 86 E CA 2.111 58.543 56.400 0.053 0.000 0.838 86 E CB 0.156 29.889 29.700 0.054 0.000 0.748 86 E HN 0.421 nan 8.360 nan 0.000 0.459 87 D N -0.508 119.916 120.400 0.041 0.000 2.347 87 D HA -0.065 4.596 4.640 0.035 0.000 0.215 87 D C 1.025 177.343 176.300 0.029 0.000 0.976 87 D CA 0.652 54.671 54.000 0.032 0.000 0.884 87 D CB 0.057 40.873 40.800 0.026 0.000 0.915 87 D HN 0.394 nan 8.370 nan 0.000 0.526 88 E N 0.057 120.279 120.200 0.037 0.000 2.472 88 E HA 0.122 4.493 4.350 0.035 0.000 0.196 88 E C 0.963 177.586 176.600 0.039 0.000 1.033 88 E CA -0.065 56.356 56.400 0.035 0.000 0.886 88 E CB 0.882 30.607 29.700 0.042 0.000 0.944 88 E HN 0.383 nan 8.360 nan 0.000 0.492 89 I N -2.791 117.810 120.570 0.052 0.000 2.648 89 I HA 0.569 4.760 4.170 0.035 0.000 0.304 89 I C 0.197 176.329 176.117 0.026 0.000 1.009 89 I CA -0.936 60.391 61.300 0.045 0.000 1.114 89 I CB 1.864 39.912 38.000 0.079 0.000 1.293 89 I HN -0.274 nan 8.210 nan 0.000 0.449 90 A N 4.795 127.619 122.820 0.006 0.000 2.476 90 A HA 0.325 4.666 4.320 0.035 0.000 0.263 90 A C 0.304 177.886 177.584 -0.004 0.000 1.342 90 A CA -0.069 51.967 52.037 -0.003 0.000 0.926 90 A CB -0.669 18.322 19.000 -0.015 0.000 1.019 90 A HN 0.872 nan 8.150 nan 0.000 0.515 91 Q N -1.529 118.275 119.800 0.007 0.000 2.814 91 Q HA 0.309 4.670 4.340 0.035 0.000 0.322 91 Q C -1.670 174.346 176.000 0.026 0.000 0.888 91 Q CA -1.055 54.753 55.803 0.008 0.000 0.768 91 Q CB 0.411 29.146 28.738 -0.005 0.000 1.443 91 Q HN 0.061 nan 8.270 nan 0.000 0.497 92 D N 1.055 121.472 120.400 0.027 0.000 2.434 92 D HA -0.023 4.638 4.640 0.035 0.000 0.252 92 D C 0.755 177.087 176.300 0.053 0.000 1.185 92 D CA 0.273 54.296 54.000 0.039 0.000 0.886 92 D CB 1.845 42.666 40.800 0.036 0.000 1.148 92 D HN 0.442 nan 8.370 nan 0.000 0.483 93 V N 4.007 123.967 119.914 0.076 0.000 2.720 93 V HA -0.244 3.897 4.120 0.035 0.000 0.256 93 V C 1.785 177.956 176.094 0.130 0.000 1.082 93 V CA 1.761 64.142 62.300 0.136 0.000 1.101 93 V CB -0.093 31.817 31.823 0.145 0.000 0.693 93 V HN 0.454 nan 8.190 nan 0.000 0.479 94 E N 0.140 120.385 120.200 0.075 0.000 2.160 94 E HA -0.206 4.165 4.350 0.035 0.000 0.195 94 E C 1.684 178.328 176.600 0.073 0.000 0.991 94 E CA 1.599 58.039 56.400 0.067 0.000 0.810 94 E CB -0.200 29.531 29.700 0.051 0.000 0.742 94 E HN 0.619 nan 8.360 nan 0.000 0.466 95 D N -0.466 119.968 120.400 0.058 0.000 2.349 95 D HA 0.006 4.667 4.640 0.035 0.000 0.224 95 D C -0.342 175.978 176.300 0.033 0.000 1.029 95 D CA 0.223 54.254 54.000 0.053 0.000 0.879 95 D CB 0.384 41.209 40.800 0.043 0.000 0.906 95 D HN -0.022 nan 8.370 nan 0.000 0.528 96 V N 0.878 120.779 119.914 -0.022 0.000 2.481 96 V HA 0.097 4.239 4.120 0.035 0.000 0.286 96 V C -0.138 175.865 176.094 -0.151 0.000 1.042 96 V CA -0.798 61.380 62.300 -0.204 0.000 0.928 96 V CB 1.586 33.061 31.823 -0.579 0.000 0.986 96 V HN 0.087 nan 8.190 nan 0.000 0.462 97 H N 4.414 123.366 119.070 -0.196 0.000 2.723 97 H HA 0.502 5.076 4.556 0.031 0.000 0.294 97 H C -0.936 174.252 175.328 -0.234 0.000 1.079 97 H CA -0.249 55.757 56.048 -0.070 0.000 1.411 97 H CB 0.308 30.098 29.762 0.048 0.000 1.439 97 H HN 0.429 nan 8.280 nan 0.000 0.474 98 F N 3.146 122.902 119.950 -0.323 0.000 2.450 98 F HA 0.503 5.050 4.527 0.034 0.000 0.328 98 F C -0.155 175.417 175.800 -0.381 0.000 1.068 98 F CA -0.591 57.252 58.000 -0.262 0.000 1.007 98 F CB 1.503 40.423 39.000 -0.134 0.000 1.251 98 F HN 0.551 nan 8.300 nan 0.000 0.492 99 C N 2.246 121.564 119.300 0.031 0.000 3.018 99 C HA 0.490 4.971 4.460 0.035 0.000 0.413 99 C C -1.235 173.775 174.990 0.033 0.000 1.015 99 C CA -0.766 58.238 59.018 -0.023 0.000 1.233 99 C CB -0.112 27.590 27.740 -0.064 0.000 1.630 99 C HN 0.549 nan 8.230 nan 0.000 0.532 100 V N 8.137 128.072 119.914 0.036 0.000 2.427 100 V HA 0.168 4.309 4.120 0.035 0.000 0.268 100 V C 1.049 177.169 176.094 0.044 0.000 1.046 100 V CA 0.351 62.672 62.300 0.034 0.000 0.970 100 V CB 1.130 32.973 31.823 0.032 0.000 1.001 100 V HN 0.883 nan 8.190 nan 0.000 0.476 101 L N 3.419 124.655 121.223 0.021 0.000 2.162 101 L HA 0.151 4.512 4.340 0.035 0.000 0.205 101 L C 1.127 178.047 176.870 0.083 0.000 1.086 101 L CA 1.075 55.928 54.840 0.023 0.000 0.778 101 L CB 0.067 42.042 42.059 -0.140 0.000 0.928 101 L HN 0.720 nan 8.230 nan 0.000 0.446 102 S N -0.828 114.902 115.700 0.049 0.000 2.588 102 S HA 0.529 5.020 4.470 0.035 0.000 0.269 102 S C -1.419 173.204 174.600 0.039 0.000 1.157 102 S CA -0.765 57.473 58.200 0.062 0.000 0.824 102 S CB 1.871 65.107 63.200 0.060 0.000 1.126 102 S HN 0.079 nan 8.310 nan 0.000 0.464 103 K N 1.209 121.632 120.400 0.038 0.000 2.587 103 K HA 0.476 4.817 4.320 0.035 0.000 0.256 103 K C -0.329 176.285 176.600 0.023 0.000 0.974 103 K CA -0.399 55.904 56.287 0.027 0.000 0.855 103 K CB 1.217 33.734 32.500 0.029 0.000 1.292 103 K HN 0.855 nan 8.250 nan 0.000 0.444 104 G N 1.500 110.310 108.800 0.016 0.000 2.753 104 G HA2 0.236 4.217 3.960 0.035 0.000 0.285 104 G HA3 0.236 4.217 3.960 0.035 0.000 0.285 104 G C 0.685 175.591 174.900 0.010 0.000 1.344 104 G CA -0.488 44.619 45.100 0.013 0.000 1.050 104 G HN 0.653 nan 8.290 nan 0.000 0.532 105 R N -0.411 120.093 120.500 0.007 0.000 2.092 105 R HA 0.043 4.404 4.340 0.035 0.000 0.231 105 R C 1.325 177.627 176.300 0.004 0.000 1.119 105 R CA 1.627 57.730 56.100 0.006 0.000 0.970 105 R CB -0.351 29.952 30.300 0.004 0.000 0.864 105 R HN 0.654 nan 8.270 nan 0.000 0.440 106 E N 0.748 120.949 120.200 0.002 0.000 2.206 106 E HA 0.027 4.398 4.350 0.035 0.000 0.195 106 E C 0.417 177.017 176.600 0.000 0.000 0.935 106 E CA 0.996 57.397 56.400 0.000 0.000 0.875 106 E CB 0.604 30.303 29.700 -0.002 0.000 0.841 106 E HN 0.492 nan 8.360 nan 0.000 0.477 107 T N -1.709 112.846 114.554 0.001 0.000 2.888 107 T HA 0.790 5.161 4.350 0.035 0.000 0.288 107 T C -0.902 173.801 174.700 0.004 0.000 1.063 107 T CA -0.816 61.285 62.100 0.001 0.000 1.010 107 T CB 2.230 71.097 68.868 -0.000 0.000 1.214 107 T HN 0.034 nan 8.240 nan 0.000 0.533 108 A N 1.153 123.976 122.820 0.004 0.000 2.488 108 A HA 0.666 5.007 4.320 0.035 0.000 0.298 108 A C -1.567 176.021 177.584 0.007 0.000 1.044 108 A CA -0.855 51.186 52.037 0.007 0.000 0.693 108 A CB 1.409 20.412 19.000 0.004 0.000 1.272 108 A HN 0.794 nan 8.150 nan 0.000 0.402 109 D N 0.962 121.366 120.400 0.007 0.000 2.198 109 D HA 0.550 5.211 4.640 0.035 0.000 0.245 109 D C -0.616 175.685 176.300 0.001 0.000 1.079 109 D CA 0.127 54.128 54.000 0.001 0.000 0.854 109 D CB 1.866 42.656 40.800 -0.017 0.000 1.148 109 D HN 0.199 nan 8.370 nan 0.000 0.456 110 V N 2.192 122.116 119.914 0.017 0.000 2.760 110 V HA 0.372 4.513 4.120 0.035 0.000 0.309 110 V C -0.257 175.869 176.094 0.054 0.000 1.077 110 V CA -0.825 61.502 62.300 0.045 0.000 0.910 110 V CB 2.344 34.209 31.823 0.071 0.000 1.008 110 V HN 0.272 nan 8.190 nan 0.000 0.424 111 V N 2.845 122.787 119.914 0.046 0.000 2.513 111 V HA 0.921 5.062 4.120 0.035 0.000 0.299 111 V C 0.541 176.649 176.094 0.024 0.000 1.035 111 V CA -0.252 62.062 62.300 0.024 0.000 0.889 111 V CB 1.733 33.546 31.823 -0.016 0.000 0.988 111 V HN 1.005 nan 8.190 nan 0.000 0.440 112 G N 1.815 110.586 108.800 -0.048 0.000 2.571 112 G HA2 0.683 4.664 3.960 0.035 0.000 0.304 112 G HA3 0.683 4.664 3.960 0.035 0.000 0.304 112 G C -1.781 173.006 174.900 -0.190 0.000 1.314 112 G CA -0.666 44.260 45.100 -0.290 0.000 0.975 112 G HN 0.701 nan 8.290 nan 0.000 0.485 113 V N 1.138 120.947 119.914 -0.177 0.000 3.049 113 V HA 0.474 4.615 4.120 0.035 0.000 0.309 113 V C -0.916 175.171 176.094 -0.012 0.000 1.148 113 V CA -1.011 61.270 62.300 -0.032 0.000 0.990 113 V CB 2.124 34.001 31.823 0.090 0.000 1.039 113 V HN 0.862 nan 8.190 nan 0.000 0.430 114 D N 4.216 124.650 120.400 0.057 0.000 2.434 114 D HA 0.017 4.678 4.640 0.035 0.000 0.252 114 D C 1.024 177.440 176.300 0.194 0.000 1.185 114 D CA 0.257 54.317 54.000 0.100 0.000 0.886 114 D CB 1.012 41.873 40.800 0.101 0.000 1.148 114 D HN 0.673 nan 8.370 nan 0.000 0.483 115 R N 3.411 124.014 120.500 0.172 0.000 2.066 115 R HA -0.152 4.209 4.340 0.035 0.000 0.232 115 R C 1.952 178.419 176.300 0.278 0.000 1.131 115 R CA 0.903 57.156 56.100 0.256 0.000 0.955 115 R CB -0.091 30.374 30.300 0.274 0.000 0.851 115 R HN 0.429 nan 8.270 nan 0.000 0.432 116 L N -0.401 120.949 121.223 0.212 0.000 2.131 116 L HA -0.127 4.234 4.340 0.035 0.000 0.210 116 L C 2.022 179.021 176.870 0.215 0.000 1.092 116 L CA 1.613 56.565 54.840 0.186 0.000 0.759 116 L CB -0.663 41.481 42.059 0.143 0.000 0.903 116 L HN 0.372 nan 8.230 nan 0.000 0.435 117 W N -0.525 120.818 121.300 0.072 0.000 2.409 117 W HA -0.156 4.514 4.660 0.017 0.000 0.299 117 W C 2.285 178.858 176.519 0.091 0.000 1.203 117 W CA 0.977 58.367 57.345 0.074 0.000 1.298 117 W CB -0.154 29.328 29.460 0.037 0.000 1.127 117 W HN 0.128 nan 8.180 nan 0.000 0.528 118 L N 1.789 123.011 121.223 -0.002 0.000 2.083 118 L HA -0.134 4.227 4.340 0.035 0.000 0.209 118 L C 2.548 179.323 176.870 -0.159 0.000 1.083 118 L CA 2.316 56.986 54.840 -0.284 0.000 0.752 118 L CB -1.054 40.804 42.059 -0.335 0.000 0.899 118 L HN -0.026 nan 8.230 nan 0.000 0.433 119 R N 0.180 120.740 120.500 0.101 0.000 2.096 119 R HA -0.034 4.327 4.340 0.035 0.000 0.235 119 R C 2.090 178.408 176.300 0.030 0.000 1.127 119 R CA 1.608 57.811 56.100 0.171 0.000 0.968 119 R CB -0.903 29.508 30.300 0.184 0.000 0.861 119 R HN 0.486 nan 8.270 nan 0.000 0.440 120 A N -0.439 122.371 122.820 -0.018 0.000 1.898 120 A HA -0.130 4.211 4.320 0.035 0.000 0.216 120 A C 2.500 180.051 177.584 -0.055 0.000 1.181 120 A CA 1.492 53.537 52.037 0.013 0.000 0.620 120 A CB -1.010 18.031 19.000 0.068 0.000 0.819 120 A HN 0.524 nan 8.150 nan 0.000 0.442 121 C N -0.744 118.377 119.300 -0.299 0.000 2.432 121 C HA -0.065 4.416 4.460 0.035 0.000 0.277 121 C C 2.630 177.422 174.990 -0.330 0.000 1.249 121 C CA 1.060 59.797 59.018 -0.469 0.000 1.725 121 C CB -1.540 25.802 27.740 -0.663 0.000 2.028 121 C HN 0.623 nan 8.230 nan 0.000 0.477 122 L N 0.625 121.728 121.223 -0.201 0.000 2.093 122 L HA -0.121 4.240 4.340 0.035 0.000 0.208 122 L C 2.242 179.074 176.870 -0.063 0.000 1.085 122 L CA 1.383 56.158 54.840 -0.107 0.000 0.755 122 L CB -0.713 41.340 42.059 -0.011 0.000 0.904 122 L HN 0.305 nan 8.230 nan 0.000 0.435 123 D N -1.062 119.320 120.400 -0.030 0.000 2.084 123 D HA -0.222 4.439 4.640 0.035 0.000 0.194 123 D C 1.984 178.281 176.300 -0.004 0.000 0.990 123 D CA 1.362 55.363 54.000 0.002 0.000 0.826 123 D CB -0.264 40.559 40.800 0.037 0.000 0.971 123 D HN 0.305 nan 8.370 nan 0.000 0.453 124 H N 0.504 119.499 119.070 -0.125 0.000 2.289 124 H HA -0.082 4.494 4.556 0.034 0.000 0.296 124 H C 2.140 177.352 175.328 -0.193 0.000 1.091 124 H CA 1.535 57.484 56.048 -0.165 0.000 1.274 124 H CB -0.498 29.052 29.762 -0.353 0.000 1.364 124 H HN 0.048 nan 8.280 nan 0.000 0.490 125 L N 0.117 121.189 121.223 -0.252 0.000 2.043 125 L HA -0.223 4.138 4.340 0.035 0.000 0.212 125 L C 2.740 179.602 176.870 -0.013 0.000 1.075 125 L CA 1.847 56.538 54.840 -0.248 0.000 0.752 125 L CB -0.457 41.448 42.059 -0.258 0.000 0.891 125 L HN 0.318 nan 8.230 nan 0.000 0.432 126 K N 0.172 120.559 120.400 -0.023 0.000 2.097 126 K HA -0.147 4.194 4.320 0.035 0.000 0.205 126 K C 2.119 178.718 176.600 -0.002 0.000 1.050 126 K CA 1.201 57.496 56.287 0.013 0.000 0.938 126 K CB -0.044 32.456 32.500 0.000 0.000 0.718 126 K HN 0.282 nan 8.250 nan 0.000 0.442 127 A N 0.366 123.161 122.820 -0.042 0.000 2.019 127 A HA -0.136 4.205 4.320 0.035 0.000 0.219 127 A C 1.999 179.551 177.584 -0.053 0.000 1.164 127 A CA 1.324 53.330 52.037 -0.052 0.000 0.644 127 A CB -0.539 18.422 19.000 -0.065 0.000 0.805 127 A HN 0.504 nan 8.150 nan 0.000 0.449 128 C N -0.893 118.386 119.300 -0.036 0.000 2.613 128 C HA 0.461 4.942 4.460 0.035 0.000 0.273 128 C C 1.809 176.865 174.990 0.110 0.000 1.304 128 C CA -0.009 59.060 59.018 0.086 0.000 1.702 128 C CB -1.316 26.533 27.740 0.182 0.000 1.792 128 C HN 1.057 nan 8.230 nan 0.000 0.588 129 G N 0.718 109.543 108.800 0.041 0.000 2.198 129 G HA2 -0.256 3.725 3.960 0.035 0.000 0.257 129 G HA3 -0.256 3.725 3.960 0.035 0.000 0.257 129 G C -0.303 174.486 174.900 -0.186 0.000 1.042 129 G CA -0.377 44.671 45.100 -0.087 0.000 0.791 129 G HN 0.456 nan 8.290 nan 0.000 0.502 130 F N 0.742 120.642 119.950 -0.084 0.000 2.405 130 F HA 0.422 4.971 4.527 0.038 0.000 0.355 130 F C 0.554 176.323 175.800 -0.051 0.000 1.121 130 F CA -1.508 56.452 58.000 -0.067 0.000 1.112 130 F CB 1.507 40.458 39.000 -0.081 0.000 1.126 130 F HN 0.025 nan 8.300 nan 0.000 0.481 131 D N 4.270 124.717 120.400 0.079 0.000 2.494 131 D HA 0.140 4.801 4.640 0.035 0.000 0.217 131 D C -0.648 175.696 176.300 0.073 0.000 1.153 131 D CA -0.023 54.006 54.000 0.048 0.000 0.954 131 D CB 0.700 41.502 40.800 0.003 0.000 1.034 131 D HN 0.148 nan 8.370 nan 0.000 0.518 132 V N 4.930 124.891 119.914 0.078 0.000 2.439 132 V HA 0.042 4.184 4.120 0.035 0.000 0.271 132 V C 1.636 177.770 176.094 0.068 0.000 1.040 132 V CA 0.170 62.514 62.300 0.074 0.000 1.002 132 V CB 1.281 33.128 31.823 0.040 0.000 1.000 132 V HN 0.396 nan 8.190 nan 0.000 0.477 133 K N 3.541 123.992 120.400 0.084 0.000 2.244 133 K HA 0.264 4.605 4.320 0.035 0.000 0.200 133 K C 0.890 177.545 176.600 0.091 0.000 1.052 133 K CA 0.530 56.869 56.287 0.087 0.000 0.980 133 K CB 0.384 32.945 32.500 0.103 0.000 0.838 133 K HN 0.489 nan 8.250 nan 0.000 0.481 134 R N 0.159 120.715 120.500 0.094 0.000 2.771 134 R HA 0.464 4.825 4.340 0.035 0.000 0.274 134 R C -1.628 174.709 176.300 0.062 0.000 0.987 134 R CA -0.730 55.420 56.100 0.085 0.000 0.908 134 R CB 2.499 32.856 30.300 0.096 0.000 1.213 134 R HN -0.193 nan 8.270 nan 0.000 0.468 135 V N 4.261 124.208 119.914 0.055 0.000 2.623 135 V HA 0.510 4.651 4.120 0.035 0.000 0.304 135 V C -0.700 175.431 176.094 0.061 0.000 1.054 135 V CA -0.817 61.502 62.300 0.033 0.000 0.882 135 V CB 1.855 33.669 31.823 -0.015 0.000 1.002 135 V HN 0.638 nan 8.190 nan 0.000 0.424 136 L N 2.807 124.070 121.223 0.067 0.000 2.415 136 L HA 0.873 5.234 4.340 0.035 0.000 0.256 136 L C -3.035 173.871 176.870 0.060 0.000 1.010 136 L CA -2.371 52.522 54.840 0.088 0.000 0.826 136 L CB 2.339 44.497 42.059 0.165 0.000 1.405 136 L HN 0.282 nan 8.230 nan 0.000 0.410 137 P HA 0.075 nan 4.420 nan 0.000 0.267 137 P C -0.335 176.986 177.300 0.035 0.000 1.205 137 P CA 0.032 63.147 63.100 0.025 0.000 0.765 137 P CB 0.519 32.212 31.700 -0.012 0.000 0.828 138 D N 3.019 123.441 120.400 0.037 0.000 2.149 138 D HA -0.176 4.485 4.640 0.035 0.000 0.198 138 D C 1.425 177.743 176.300 0.029 0.000 0.990 138 D CA 1.588 55.606 54.000 0.030 0.000 0.839 138 D CB -1.272 39.541 40.800 0.022 0.000 0.948 138 D HN 0.256 nan 8.370 nan 0.000 0.460 139 V N -1.197 118.737 119.914 0.033 0.000 2.594 139 V HA -0.082 4.059 4.120 0.035 0.000 0.253 139 V C 2.294 178.416 176.094 0.047 0.000 1.069 139 V CA 1.027 63.354 62.300 0.044 0.000 1.082 139 V CB -1.030 30.828 31.823 0.058 0.000 0.680 139 V HN 0.198 nan 8.190 nan 0.000 0.469 140 L N 0.292 121.538 121.223 0.039 0.000 2.627 140 L HA 0.423 4.784 4.340 0.035 0.000 0.232 140 L C 2.100 179.060 176.870 0.150 0.000 1.150 140 L CA 0.635 55.516 54.840 0.068 0.000 0.917 140 L CB -0.326 41.694 42.059 -0.066 0.000 1.104 140 L HN 0.415 nan 8.230 nan 0.000 0.445 141 A N -0.318 122.550 122.820 0.081 0.000 2.431 141 A HA 0.339 4.680 4.320 0.035 0.000 0.239 141 A C 0.808 178.395 177.584 0.005 0.000 1.230 141 A CA -0.326 51.736 52.037 0.042 0.000 0.928 141 A CB 0.169 19.176 19.000 0.011 0.000 1.006 141 A HN 0.223 nan 8.150 nan 0.000 0.520 142 I N 2.969 123.551 120.570 0.021 0.000 2.452 142 I HA 0.157 4.348 4.170 0.035 0.000 0.287 142 I C -2.108 174.011 176.117 0.003 0.000 1.079 142 I CA -1.879 59.425 61.300 0.007 0.000 1.387 142 I CB 1.041 39.056 38.000 0.026 0.000 1.404 142 I HN 0.102 nan 8.210 nan 0.000 0.522 143 P HA 0.100 nan 4.420 nan 0.000 0.267 143 P C -0.690 176.604 177.300 -0.011 0.000 1.209 143 P CA 0.048 63.135 63.100 -0.021 0.000 0.763 143 P CB 0.722 32.399 31.700 -0.039 0.000 0.816 144 R N 3.686 124.182 120.500 -0.006 0.000 2.740 144 R HA 0.581 4.942 4.340 0.035 0.000 0.282 144 R C -2.166 174.127 176.300 -0.011 0.000 0.969 144 R CA -1.910 54.183 56.100 -0.011 0.000 0.918 144 R CB 1.273 31.571 30.300 -0.004 0.000 1.175 144 R HN 0.345 nan 8.270 nan 0.000 0.464 145 P HA 0.091 nan 4.420 nan 0.000 0.277 145 P C -0.053 177.253 177.300 0.010 0.000 1.271 145 P CA -0.412 62.686 63.100 -0.004 0.000 0.795 145 P CB 0.550 32.246 31.700 -0.006 0.000 1.101 146 E N -0.805 119.413 120.200 0.030 0.000 2.085 146 E HA -0.221 4.150 4.350 0.035 0.000 0.194 146 E C 0.526 177.182 176.600 0.093 0.000 0.994 146 E CA 1.204 57.633 56.400 0.049 0.000 0.801 146 E CB -0.236 29.491 29.700 0.047 0.000 0.743 146 E HN 0.543 nan 8.360 nan 0.000 0.453 147 H N 0.186 119.246 119.070 -0.016 0.000 2.622 147 H HA 0.465 5.045 4.556 0.039 0.000 0.363 147 H C 0.314 175.625 175.328 -0.027 0.000 1.151 147 H CA 0.136 56.172 56.048 -0.020 0.000 1.184 147 H CB 1.719 31.474 29.762 -0.012 0.000 1.643 147 H HN 0.303 nan 8.280 nan 0.000 0.531 148 G N 2.157 110.526 108.800 -0.718 0.000 2.698 148 G HA2 -0.199 3.782 3.960 0.035 0.000 0.225 148 G HA3 -0.199 3.782 3.960 0.035 0.000 0.225 148 G C -1.207 173.520 174.900 -0.288 0.000 1.345 148 G CA -0.238 44.522 45.100 -0.567 0.000 0.871 148 G HN 0.633 nan 8.290 nan 0.000 0.540 149 L N 0.204 121.274 121.223 -0.256 0.000 2.379 149 L HA 0.764 5.125 4.340 0.035 0.000 0.269 149 L C 0.904 177.667 176.870 -0.179 0.000 1.084 149 L CA -0.268 54.449 54.840 -0.205 0.000 0.802 149 L CB 1.594 43.511 42.059 -0.237 0.000 1.175 149 L HN 1.307 nan 8.230 nan 0.000 0.448 150 A N 1.467 124.225 122.820 -0.104 0.000 2.365 150 A HA 0.954 5.295 4.320 0.035 0.000 0.318 150 A C -0.851 176.723 177.584 -0.017 0.000 1.091 150 A CA -0.369 51.628 52.037 -0.066 0.000 0.763 150 A CB 1.690 20.673 19.000 -0.029 0.000 1.248 150 A HN 0.812 nan 8.150 nan 0.000 0.442 151 A N 1.008 123.845 122.820 0.028 0.000 2.572 151 A HA 0.837 5.178 4.320 0.035 0.000 0.295 151 A C -1.226 176.549 177.584 0.318 0.000 1.072 151 A CA -0.402 51.736 52.037 0.168 0.000 0.691 151 A CB 1.208 20.270 19.000 0.103 0.000 1.291 151 A HN 2.241 nan 8.150 nan 0.000 0.404 152 L N -1.474 119.937 121.223 0.313 0.000 2.540 152 L HA 0.804 5.165 4.340 0.035 0.000 0.256 152 L C -0.763 175.866 176.870 -0.402 0.000 1.001 152 L CA -0.534 54.321 54.840 0.024 0.000 0.843 152 L CB 1.778 43.822 42.059 -0.026 0.000 1.436 152 L HN 0.815 nan 8.230 nan 0.000 0.410 153 Q N 1.277 120.528 119.800 -0.916 0.000 2.256 153 Q HA 0.750 5.111 4.340 0.035 0.000 0.257 153 Q C -1.814 173.874 176.000 -0.519 0.000 0.936 153 Q CA -0.746 54.412 55.803 -1.075 0.000 0.903 153 Q CB 1.909 29.731 28.738 -1.527 0.000 1.263 153 Q HN 0.780 nan 8.270 nan 0.000 0.440 154 L N 5.033 126.030 121.223 -0.376 0.000 2.406 154 L HA 0.609 4.970 4.340 0.035 0.000 0.270 154 L C 0.212 176.964 176.870 -0.197 0.000 0.982 154 L CA 1.125 55.827 54.840 -0.230 0.000 0.843 154 L CB 1.074 43.041 42.059 -0.153 0.000 1.225 154 L HN 0.902 nan 8.230 nan 0.000 0.412 155 G N 4.381 113.076 108.800 -0.176 0.000 2.583 155 G HA2 -0.379 3.602 3.960 0.035 0.000 0.292 155 G HA3 -0.379 3.602 3.960 0.035 0.000 0.292 155 G C 0.257 175.055 174.900 -0.171 0.000 1.203 155 G CA 0.561 45.576 45.100 -0.142 0.000 0.987 155 G HN 0.705 nan 8.290 nan 0.000 0.554 156 D N 2.039 122.353 120.400 -0.144 0.000 2.722 156 D HA 0.436 5.097 4.640 0.035 0.000 0.239 156 D C 0.231 176.435 176.300 -0.159 0.000 1.249 156 D CA 0.228 54.141 54.000 -0.145 0.000 0.830 156 D CB -0.140 40.585 40.800 -0.125 0.000 1.025 156 D HN 0.425 nan 8.370 nan 0.000 0.486 157 E N -0.430 119.665 120.200 -0.176 0.000 2.314 157 E HA 0.268 4.639 4.350 0.035 0.000 0.272 157 E C -1.159 175.347 176.600 -0.156 0.000 0.884 157 E CA -0.878 55.445 56.400 -0.128 0.000 0.753 157 E CB 1.431 31.068 29.700 -0.105 0.000 1.213 157 E HN 0.152 nan 8.360 nan 0.000 0.432 158 W N 3.681 124.950 121.300 -0.052 0.000 2.335 158 W HA 0.340 5.011 4.660 0.019 0.000 0.307 158 W C -0.532 175.975 176.519 -0.019 0.000 1.117 158 W CA -0.427 56.905 57.345 -0.021 0.000 1.228 158 W CB 0.739 30.207 29.460 0.014 0.000 1.240 158 W HN 0.225 nan 8.180 nan 0.000 0.468 159 L N 5.472 126.803 121.223 0.180 0.000 2.264 159 L HA 0.564 4.925 4.340 0.035 0.000 0.289 159 L C -0.283 176.696 176.870 0.183 0.000 1.044 159 L CA -1.055 53.862 54.840 0.129 0.000 0.807 159 L CB 0.395 42.483 42.059 0.048 0.000 1.192 159 L HN 0.013 nan 8.230 nan 0.000 0.425 160 V N 3.886 123.896 119.914 0.160 0.000 2.540 160 V HA 0.471 4.612 4.120 0.035 0.000 0.302 160 V C -0.089 176.132 176.094 0.211 0.000 1.035 160 V CA -0.668 61.739 62.300 0.179 0.000 0.873 160 V CB 2.210 34.164 31.823 0.217 0.000 0.992 160 V HN 0.708 nan 8.190 nan 0.000 0.428 161 R N 2.786 123.372 120.500 0.145 0.000 2.387 161 R HA 0.458 4.819 4.340 0.035 0.000 0.314 161 R C 0.565 176.900 176.300 0.058 0.000 0.958 161 R CA -0.520 55.651 56.100 0.118 0.000 0.846 161 R CB 1.405 31.742 30.300 0.063 0.000 1.147 161 R HN 0.793 nan 8.270 nan 0.000 0.447 162 K N 1.304 121.720 120.400 0.025 0.000 2.287 162 K HA 0.092 4.433 4.320 0.035 0.000 0.199 162 K C 0.036 176.559 176.600 -0.130 0.000 1.061 162 K CA 0.744 56.932 56.287 -0.165 0.000 0.976 162 K CB 0.380 32.631 32.500 -0.415 0.000 0.898 162 K HN 0.603 nan 8.250 nan 0.000 0.492 163 S N -2.388 113.276 115.700 -0.061 0.000 2.757 163 S HA 0.175 4.666 4.470 0.035 0.000 0.285 163 S C 0.738 175.346 174.600 0.013 0.000 1.196 163 S CA -0.401 57.780 58.200 -0.032 0.000 0.856 163 S CB 0.966 64.138 63.200 -0.045 0.000 1.212 163 S HN 0.028 nan 8.310 nan 0.000 0.516 164 T N 1.737 116.318 114.554 0.045 0.000 2.699 164 T HA -0.033 4.338 4.350 0.035 0.000 0.268 164 T C 1.378 176.117 174.700 0.065 0.000 1.036 164 T CA 2.243 64.416 62.100 0.123 0.000 1.147 164 T CB -0.882 68.087 68.868 0.168 0.000 0.862 164 T HN 1.023 nan 8.240 nan 0.000 0.446 165 T N -1.192 113.341 114.554 -0.034 0.000 3.288 165 T HA 0.408 4.779 4.350 0.035 0.000 0.293 165 T C -0.088 174.555 174.700 -0.096 0.000 1.008 165 T CA -0.549 61.442 62.100 -0.183 0.000 0.929 165 T CB 0.267 69.036 68.868 -0.164 0.000 1.152 165 T HN 0.217 nan 8.240 nan 0.000 0.517 166 Q N 0.343 120.126 119.800 -0.028 0.000 2.321 166 Q HA 0.689 5.050 4.340 0.035 0.000 0.270 166 Q C -0.528 175.554 176.000 0.137 0.000 1.032 166 Q CA -0.934 54.897 55.803 0.047 0.000 0.784 166 Q CB 2.332 31.073 28.738 0.005 0.000 1.264 166 Q HN 0.557 nan 8.270 nan 0.000 0.448 167 G N 1.384 110.334 108.800 0.251 0.000 2.600 167 G HA2 0.715 4.696 3.960 0.035 0.000 0.293 167 G HA3 0.715 4.696 3.960 0.035 0.000 0.293 167 G C -1.848 173.212 174.900 0.266 0.000 1.408 167 G CA -0.535 44.770 45.100 0.340 0.000 0.782 167 G HN 0.451 nan 8.290 nan 0.000 0.482 168 M N 0.087 119.748 119.600 0.101 0.000 2.413 168 M HA 0.659 5.160 4.480 0.035 0.000 0.287 168 M C -1.303 174.966 176.300 -0.052 0.000 1.186 168 M CA -0.733 54.482 55.300 -0.141 0.000 0.927 168 M CB 2.192 34.386 32.600 -0.677 0.000 1.715 168 M HN 1.034 nan 8.290 nan 0.000 0.478 169 A N 3.425 126.227 122.820 -0.031 0.000 2.317 169 A HA 0.853 5.194 4.320 0.035 0.000 0.327 169 A C -1.006 176.601 177.584 0.038 0.000 1.178 169 A CA -0.550 51.495 52.037 0.014 0.000 0.817 169 A CB 1.022 20.027 19.000 0.008 0.000 1.189 169 A HN 0.923 nan 8.150 nan 0.000 0.489 170 V N -0.557 119.406 119.914 0.081 0.000 3.130 170 V HA 0.554 4.695 4.120 0.035 0.000 0.310 170 V C -0.242 175.818 176.094 -0.057 0.000 1.158 170 V CA -1.068 61.325 62.300 0.156 0.000 1.029 170 V CB 1.641 33.651 31.823 0.311 0.000 1.057 170 V HN 0.864 nan 8.190 nan 0.000 0.436 171 D N 0.698 120.822 120.400 -0.461 0.000 2.423 171 D HA 0.268 4.929 4.640 0.035 0.000 0.238 171 D C 1.235 177.396 176.300 -0.232 0.000 1.142 171 D CA 0.677 54.286 54.000 -0.652 0.000 0.884 171 D CB 2.127 42.012 40.800 -1.525 0.000 1.199 171 D HN 0.924 nan 8.370 nan 0.000 0.438 172 A N 3.432 126.197 122.820 -0.092 0.000 2.019 172 A HA -0.201 4.140 4.320 0.035 0.000 0.219 172 A C 1.894 179.549 177.584 0.118 0.000 1.164 172 A CA 1.266 53.408 52.037 0.176 0.000 0.644 172 A CB -0.179 18.895 19.000 0.123 0.000 0.805 172 A HN 0.580 nan 8.150 nan 0.000 0.449 173 Q N -1.793 117.978 119.800 -0.048 0.000 2.451 173 Q HA -0.019 4.342 4.340 0.035 0.000 0.206 173 Q C 0.634 176.751 176.000 0.196 0.000 0.947 173 Q CA 0.591 56.408 55.803 0.025 0.000 0.937 173 Q CB -0.043 28.675 28.738 -0.032 0.000 1.025 173 Q HN 0.846 nan 8.270 nan 0.000 0.511 174 W N -0.970 120.355 121.300 0.042 0.000 3.316 174 W HA 0.220 4.896 4.660 0.027 0.000 0.327 174 W C 0.921 177.448 176.519 0.013 0.000 1.232 174 W CA -0.670 56.684 57.345 0.016 0.000 1.805 174 W CB -0.481 28.981 29.460 0.002 0.000 1.090 174 W HN 0.187 nan 8.180 nan 0.000 0.654 175 L N 1.460 122.805 121.223 0.203 0.000 2.093 175 L HA -0.185 4.176 4.340 0.035 0.000 0.208 175 L C 2.516 179.413 176.870 0.046 0.000 1.085 175 L CA 2.548 57.439 54.840 0.086 0.000 0.755 175 L CB -0.894 41.108 42.059 -0.094 0.000 0.904 175 L HN -0.061 nan 8.230 nan 0.000 0.435 176 S N -1.644 114.066 115.700 0.018 0.000 2.423 176 S HA -0.138 4.353 4.470 0.035 0.000 0.231 176 S C 1.953 176.536 174.600 -0.028 0.000 1.014 176 S CA 0.897 59.067 58.200 -0.050 0.000 0.965 176 S CB -0.721 62.451 63.200 -0.046 0.000 0.785 176 S HN 0.304 nan 8.310 nan 0.000 0.495 177 L N 0.720 121.961 121.223 0.030 0.000 2.093 177 L HA 0.181 4.542 4.340 0.035 0.000 0.208 177 L C 2.284 179.166 176.870 0.019 0.000 1.085 177 L CA 1.125 55.968 54.840 0.005 0.000 0.755 177 L CB -0.865 41.181 42.059 -0.021 0.000 0.904 177 L HN 0.366 nan 8.230 nan 0.000 0.435 178 L N -0.757 120.509 121.223 0.072 0.000 2.109 178 L HA -0.000 4.361 4.340 0.035 0.000 0.207 178 L C 2.413 179.402 176.870 0.198 0.000 1.086 178 L CA 1.870 56.790 54.840 0.132 0.000 0.760 178 L CB -0.864 41.298 42.059 0.172 0.000 0.910 178 L HN 0.175 nan 8.230 nan 0.000 0.437 179 A N -0.630 122.239 122.820 0.081 0.000 2.015 179 A HA 0.080 4.421 4.320 0.035 0.000 0.219 179 A C 2.183 179.722 177.584 -0.075 0.000 1.163 179 A CA 1.241 53.186 52.037 -0.153 0.000 0.646 179 A CB -0.841 17.705 19.000 -0.756 0.000 0.806 179 A HN 0.503 nan 8.150 nan 0.000 0.448 180 A N -0.133 122.670 122.820 -0.027 0.000 2.307 180 A HA 0.422 4.763 4.320 0.035 0.000 0.218 180 A C 1.200 178.825 177.584 0.070 0.000 1.228 180 A CA 0.681 52.724 52.037 0.011 0.000 0.857 180 A CB -0.504 18.482 19.000 -0.024 0.000 0.897 180 A HN 0.717 nan 8.150 nan 0.000 0.495 181 S N -1.252 114.514 115.700 0.112 0.000 2.681 181 S HA 0.414 4.905 4.470 0.035 0.000 0.299 181 S C 0.006 174.702 174.600 0.159 0.000 1.113 181 S CA -0.343 57.928 58.200 0.120 0.000 1.013 181 S CB 1.242 64.514 63.200 0.121 0.000 1.076 181 S HN 0.109 nan 8.310 nan 0.000 0.534 182 D N 0.263 120.737 120.400 0.123 0.000 2.264 182 D HA -0.016 4.645 4.640 0.035 0.000 0.208 182 D C 1.043 177.427 176.300 0.140 0.000 0.966 182 D CA 0.783 54.836 54.000 0.089 0.000 0.864 182 D CB -0.263 40.568 40.800 0.052 0.000 0.933 182 D HN 0.781 nan 8.370 nan 0.000 0.499 183 W N 0.500 121.817 121.300 0.028 0.000 2.421 183 W HA -0.110 4.554 4.660 0.008 0.000 0.270 183 W C 1.464 178.023 176.519 0.066 0.000 1.233 183 W CA 0.855 58.223 57.345 0.039 0.000 1.226 183 W CB 0.218 29.703 29.460 0.043 0.000 1.121 183 W HN -0.211 nan 8.180 nan 0.000 0.579 184 V N 0.888 120.977 119.914 0.292 0.000 3.650 184 V HA 0.024 4.166 4.120 0.035 0.000 0.271 184 V C 0.583 176.768 176.094 0.151 0.000 1.281 184 V CA 0.628 63.094 62.300 0.276 0.000 1.120 184 V CB -0.289 31.847 31.823 0.522 0.000 0.856 184 V HN 0.097 nan 8.190 nan 0.000 0.443 185 Q N 0.283 120.107 119.800 0.040 0.000 2.301 185 Q HA 0.466 4.827 4.340 0.035 0.000 0.267 185 Q C -0.673 175.271 176.000 -0.094 0.000 1.035 185 Q CA -0.771 54.994 55.803 -0.064 0.000 0.856 185 Q CB 1.537 30.118 28.738 -0.261 0.000 1.337 185 Q HN 0.152 nan 8.270 nan 0.000 0.450 186 N N 1.172 119.823 118.700 -0.081 0.000 2.501 186 N HA 0.081 4.842 4.740 0.035 0.000 0.245 186 N C -1.152 174.317 175.510 -0.068 0.000 0.974 186 N CA -0.189 52.818 53.050 -0.071 0.000 0.941 186 N CB 0.500 38.966 38.487 -0.034 0.000 1.122 186 N HN 0.791 nan 8.380 nan 0.000 0.507 187 E N 2.621 122.779 120.200 -0.071 0.000 2.183 187 E HA -0.262 4.109 4.350 0.035 0.000 0.196 187 E C 0.842 177.394 176.600 -0.080 0.000 1.364 187 E CA 0.879 57.241 56.400 -0.063 0.000 0.700 187 E CB -1.398 28.275 29.700 -0.044 0.000 1.106 187 E HN 1.028 nan 8.360 nan 0.000 0.347 188 G N 0.300 109.026 108.800 -0.123 0.000 2.420 188 G HA2 -0.379 3.602 3.960 0.035 0.000 0.221 188 G HA3 -0.379 3.602 3.960 0.035 0.000 0.221 188 G C 0.193 174.944 174.900 -0.248 0.000 1.117 188 G CA 0.179 45.181 45.100 -0.164 0.000 0.657 188 G HN 0.456 nan 8.290 nan 0.000 0.512 189 E N 0.367 120.471 120.200 -0.160 0.000 2.331 189 E HA 0.504 4.875 4.350 0.035 0.000 0.272 189 E C -0.580 175.935 176.600 -0.142 0.000 1.036 189 E CA -0.770 55.562 56.400 -0.114 0.000 0.864 189 E CB 0.341 30.038 29.700 -0.005 0.000 1.035 189 E HN 0.377 nan 8.360 nan 0.000 0.408 190 Y N 2.853 123.184 120.300 0.053 0.000 2.319 190 Y HA 0.152 4.722 4.550 0.032 0.000 0.328 190 Y C 0.252 176.210 175.900 0.096 0.000 1.133 190 Y CA -0.470 57.675 58.100 0.075 0.000 1.265 190 Y CB 0.682 39.185 38.460 0.072 0.000 1.218 190 Y HN 0.344 nan 8.280 nan 0.000 0.508 191 L N 6.744 128.117 121.223 0.250 0.000 2.349 191 L HA 0.314 4.675 4.340 0.035 0.000 0.275 191 L C -2.049 174.921 176.870 0.165 0.000 1.115 191 L CA -2.098 52.802 54.840 0.100 0.000 0.820 191 L CB 0.475 42.510 42.059 -0.040 0.000 1.135 191 L HN 0.403 nan 8.230 nan 0.000 0.445 192 P HA 0.219 nan 4.420 nan 0.000 0.274 192 P C -1.130 176.072 177.300 -0.164 0.000 1.237 192 P CA -0.421 62.708 63.100 0.049 0.000 0.793 192 P CB 1.558 33.281 31.700 0.038 0.000 0.977 193 L N 0.886 121.920 121.223 -0.314 0.000 2.386 193 L HA 0.434 4.795 4.340 0.035 0.000 0.271 193 L C -0.481 176.214 176.870 -0.292 0.000 0.993 193 L CA -0.668 53.843 54.840 -0.549 0.000 0.819 193 L CB 2.167 43.371 42.059 -1.425 0.000 1.294 193 L HN 0.308 nan 8.230 nan 0.000 0.414 194 Q N 3.873 123.554 119.800 -0.197 0.000 2.347 194 Q HA 0.661 5.022 4.340 0.035 0.000 0.262 194 Q C -1.068 174.911 176.000 -0.036 0.000 0.980 194 Q CA -0.663 55.091 55.803 -0.082 0.000 0.867 194 Q CB 1.687 30.391 28.738 -0.055 0.000 1.242 194 Q HN 0.807 nan 8.270 nan 0.000 0.453 195 A N 4.753 127.608 122.820 0.058 0.000 2.301 195 A HA 0.385 4.726 4.320 0.035 0.000 0.298 195 A C 0.220 177.993 177.584 0.315 0.000 1.185 195 A CA -0.498 51.672 52.037 0.222 0.000 0.830 195 A CB 0.446 19.624 19.000 0.297 0.000 1.112 195 A HN 1.006 nan 8.150 nan 0.000 0.508 196 L N 1.734 123.125 121.223 0.280 0.000 2.554 196 L HA 0.132 4.493 4.340 0.035 0.000 0.225 196 L C 1.097 178.172 176.870 0.342 0.000 1.104 196 L CA 0.686 55.663 54.840 0.229 0.000 0.866 196 L CB -0.266 41.851 42.059 0.098 0.000 1.047 196 L HN 0.846 nan 8.230 nan 0.000 0.468 197 T N -3.305 111.424 114.554 0.293 0.000 2.932 197 T HA 0.541 4.912 4.350 0.035 0.000 0.289 197 T C -2.821 171.815 174.700 -0.107 0.000 1.039 197 T CA -2.406 59.740 62.100 0.078 0.000 1.024 197 T CB 1.915 70.685 68.868 -0.163 0.000 1.090 197 T HN -0.307 nan 8.240 nan 0.000 0.496 198 P HA 0.266 nan 4.420 nan 0.000 0.268 198 P C -0.409 176.896 177.300 0.010 0.000 1.204 198 P CA -0.381 62.280 63.100 -0.732 0.000 0.768 198 P CB 0.300 31.626 31.700 -0.623 0.000 0.842 199 L N 5.206 126.480 121.223 0.086 0.000 2.436 199 L HA 0.351 4.712 4.340 0.035 0.000 0.265 199 L C -1.274 175.673 176.870 0.128 0.000 1.168 199 L CA -1.649 53.289 54.840 0.164 0.000 0.815 199 L CB -0.067 42.034 42.059 0.070 0.000 1.109 199 L HN 0.352 nan 8.230 nan 0.000 0.462 200 P HA 0.076 nan 4.420 nan 0.000 0.279 200 P C -0.893 176.427 177.300 0.033 0.000 1.282 200 P CA -0.674 62.480 63.100 0.090 0.000 0.788 200 P CB 0.478 32.248 31.700 0.118 0.000 1.139 201 E N 0.142 120.355 120.200 0.021 0.000 2.328 201 E HA 0.186 4.557 4.350 0.035 0.000 0.265 201 E C -0.777 175.807 176.600 -0.026 0.000 1.057 201 E CA 0.027 56.426 56.400 -0.001 0.000 0.916 201 E CB -0.242 29.457 29.700 -0.001 0.000 0.993 201 E HN 0.266 nan 8.360 nan 0.000 0.446 202 L N 3.163 124.355 121.223 -0.051 0.000 2.370 202 L HA 0.353 4.714 4.340 0.035 0.000 0.266 202 L C -0.363 176.433 176.870 -0.123 0.000 1.002 202 L CA -0.938 53.838 54.840 -0.107 0.000 0.818 202 L CB 2.195 44.157 42.059 -0.161 0.000 1.325 202 L HN 0.463 nan 8.230 nan 0.000 0.418 203 S N 2.965 118.578 115.700 -0.145 0.000 2.438 203 S HA 0.789 5.280 4.470 0.035 0.000 0.316 203 S C -0.703 173.760 174.600 -0.227 0.000 1.084 203 S CA -0.714 57.397 58.200 -0.149 0.000 1.107 203 S CB 0.664 63.798 63.200 -0.109 0.000 0.981 203 S HN 0.453 nan 8.310 nan 0.000 0.466 204 L N 2.225 123.292 121.223 -0.260 0.000 2.303 204 L HA 0.830 5.191 4.340 0.035 0.000 0.266 204 L C 0.671 177.334 176.870 -0.346 0.000 1.011 204 L CA -1.376 53.231 54.840 -0.389 0.000 0.818 204 L CB 1.535 43.311 42.059 -0.472 0.000 1.326 204 L HN 0.807 nan 8.230 nan 0.000 0.435 205 A N 0.065 122.585 122.820 -0.500 0.000 2.386 205 A HA 0.091 4.432 4.320 0.035 0.000 0.246 205 A C 1.168 178.568 177.584 -0.306 0.000 1.089 205 A CA 0.073 51.837 52.037 -0.454 0.000 0.790 205 A CB 0.210 18.675 19.000 -0.892 0.000 1.042 205 A HN 0.952 nan 8.150 nan 0.000 0.497 206 E N -0.307 119.794 120.200 -0.165 0.000 2.108 206 E HA -0.245 4.126 4.350 0.035 0.000 0.203 206 E C 1.297 177.854 176.600 -0.072 0.000 1.022 206 E CA 2.000 58.351 56.400 -0.083 0.000 0.823 206 E CB 0.002 29.688 29.700 -0.023 0.000 0.744 206 E HN 0.740 nan 8.360 nan 0.000 0.456 207 T N -0.990 113.525 114.554 -0.065 0.000 3.215 207 T HA 0.088 4.459 4.350 0.035 0.000 0.271 207 T C -0.206 174.491 174.700 -0.004 0.000 1.012 207 T CA -0.449 61.661 62.100 0.016 0.000 0.899 207 T CB 0.186 69.125 68.868 0.119 0.000 1.089 207 T HN 0.100 nan 8.240 nan 0.000 0.552 208 Q N 1.766 121.445 119.800 -0.202 0.000 2.503 208 Q HA 0.208 4.570 4.340 0.035 0.000 0.227 208 Q C -0.650 175.354 176.000 0.006 0.000 1.109 208 Q CA -0.437 55.240 55.803 -0.211 0.000 0.922 208 Q CB 0.375 28.693 28.738 -0.701 0.000 1.249 208 Q HN 0.226 nan 8.270 nan 0.000 0.530 209 E N 3.879 124.196 120.200 0.195 0.000 1.932 209 E HA 0.055 4.426 4.350 0.035 0.000 0.259 209 E C -1.357 175.444 176.600 0.334 0.000 1.099 209 E CA -0.075 56.445 56.400 0.201 0.000 0.970 209 E CB 0.046 29.825 29.700 0.131 0.000 1.143 209 E HN 0.469 nan 8.360 nan 0.000 0.441 210 W N 3.401 124.679 121.300 -0.036 0.000 2.314 210 W HA 0.291 4.981 4.660 0.049 0.000 0.310 210 W C 0.750 177.264 176.519 -0.008 0.000 1.075 210 W CA -0.842 56.483 57.345 -0.033 0.000 1.253 210 W CB 0.711 30.130 29.460 -0.069 0.000 1.238 210 W HN 0.223 nan 8.180 nan 0.000 0.440 211 R N 2.280 122.872 120.500 0.153 0.000 2.740 211 R HA 0.546 4.907 4.340 0.035 0.000 0.273 211 R C -1.601 174.792 176.300 0.155 0.000 0.998 211 R CA -1.148 55.037 56.100 0.142 0.000 0.900 211 R CB 1.768 32.125 30.300 0.095 0.000 1.223 211 R HN 0.467 nan 8.270 nan 0.000 0.466 212 Y N 1.276 121.611 120.300 0.058 0.000 2.319 212 Y HA 0.272 4.840 4.550 0.030 0.000 0.328 212 Y C -0.595 175.331 175.900 0.043 0.000 1.133 212 Y CA -0.303 57.835 58.100 0.064 0.000 1.265 212 Y CB 1.423 39.932 38.460 0.082 0.000 1.218 212 Y HN 0.811 nan 8.280 nan 0.000 0.508 213 E N 8.548 128.446 120.200 -0.504 0.000 2.267 213 E HA 0.400 4.771 4.350 0.035 0.000 0.248 213 E C -2.899 173.260 176.600 -0.735 0.000 0.899 213 E CA -3.112 52.964 56.400 -0.539 0.000 0.764 213 E CB 1.121 30.703 29.700 -0.198 0.000 1.227 213 E HN 0.306 nan 8.360 nan 0.000 0.421 214 P HA -0.021 nan 4.420 nan 0.000 0.255 214 P C -0.298 176.908 177.300 -0.157 0.000 1.161 214 P CA 0.554 63.416 63.100 -0.396 0.000 0.768 214 P CB 0.717 32.281 31.700 -0.226 0.000 0.746 215 S N 1.498 117.173 115.700 -0.042 0.000 2.817 215 S HA 0.433 4.924 4.470 0.035 0.000 0.262 215 S C 0.681 175.278 174.600 -0.005 0.000 1.051 215 S CA 0.345 58.530 58.200 -0.026 0.000 1.185 215 S CB 0.274 63.462 63.200 -0.019 0.000 1.152 215 S HN 0.808 nan 8.310 nan 0.000 0.653 216 G N 1.689 110.498 108.800 0.015 0.000 2.587 216 G HA2 -0.160 3.821 3.960 0.035 0.000 0.212 216 G HA3 -0.160 3.821 3.960 0.035 0.000 0.212 216 G C -0.875 174.019 174.900 -0.009 0.000 1.327 216 G CA -0.666 44.437 45.100 0.005 0.000 0.898 216 G HN 0.372 nan 8.290 nan 0.000 0.551 217 L N 0.968 122.176 121.223 -0.025 0.000 2.500 217 L HA 0.372 4.733 4.340 0.035 0.000 0.272 217 L C 1.984 178.812 176.870 -0.070 0.000 1.149 217 L CA 0.795 55.606 54.840 -0.049 0.000 0.897 217 L CB 0.939 42.968 42.059 -0.050 0.000 1.178 217 L HN 0.721 nan 8.230 nan 0.000 0.473 218 V N 5.681 125.550 119.914 -0.076 0.000 2.282 218 V HA -0.353 3.788 4.120 0.035 0.000 0.249 218 V C 2.249 178.282 176.094 -0.102 0.000 1.057 218 V CA 1.956 64.204 62.300 -0.086 0.000 1.032 218 V CB -0.521 31.243 31.823 -0.099 0.000 0.645 218 V HN 0.807 nan 8.190 nan 0.000 0.447 219 M N -0.918 118.613 119.600 -0.114 0.000 2.296 219 M HA -0.178 4.323 4.480 0.035 0.000 0.265 219 M C 2.157 178.370 176.300 -0.144 0.000 1.064 219 M CA 1.510 56.737 55.300 -0.121 0.000 1.109 219 M CB -1.070 31.450 32.600 -0.134 0.000 1.396 219 M HN 0.510 nan 8.290 nan 0.000 0.430 220 Q N 0.341 120.051 119.800 -0.148 0.000 2.046 220 Q HA -0.126 4.235 4.340 0.035 0.000 0.200 220 Q C 2.089 177.914 176.000 -0.292 0.000 0.975 220 Q CA 1.108 56.775 55.803 -0.226 0.000 0.836 220 Q CB 0.037 28.697 28.738 -0.130 0.000 0.896 220 Q HN 0.462 nan 8.270 nan 0.000 0.428 221 L N 0.337 121.449 121.223 -0.185 0.000 2.042 221 L HA -0.249 4.112 4.340 0.035 0.000 0.210 221 L C 2.365 179.132 176.870 -0.171 0.000 1.076 221 L CA 0.638 55.382 54.840 -0.160 0.000 0.749 221 L CB -0.505 41.498 42.059 -0.094 0.000 0.893 221 L HN 0.285 nan 8.230 nan 0.000 0.432 222 L N -0.505 120.627 121.223 -0.151 0.000 2.017 222 L HA -0.189 4.172 4.340 0.035 0.000 0.208 222 L C 2.661 179.422 176.870 -0.182 0.000 1.073 222 L CA 2.091 56.854 54.840 -0.128 0.000 0.745 222 L CB -1.306 40.697 42.059 -0.093 0.000 0.894 222 L HN 0.242 nan 8.230 nan 0.000 0.432 223 T N -1.396 113.002 114.554 -0.261 0.000 2.737 223 T HA -0.210 4.161 4.350 0.035 0.000 0.265 223 T C 1.846 176.236 174.700 -0.516 0.000 1.038 223 T CA 1.246 63.130 62.100 -0.359 0.000 1.144 223 T CB -0.215 68.407 68.868 -0.410 0.000 0.866 223 T HN 0.374 nan 8.240 nan 0.000 0.434 224 Q N 0.423 119.835 119.800 -0.646 0.000 2.096 224 Q HA -0.184 4.177 4.340 0.035 0.000 0.204 224 Q C 2.445 178.253 176.000 -0.320 0.000 0.982 224 Q CA 1.571 57.023 55.803 -0.584 0.000 0.850 224 Q CB -0.163 28.264 28.738 -0.518 0.000 0.901 224 Q HN 0.472 nan 8.270 nan 0.000 0.422 225 E N 0.653 120.709 120.200 -0.241 0.000 2.046 225 E HA -0.123 4.248 4.350 0.035 0.000 0.190 225 E C 1.845 178.362 176.600 -0.137 0.000 0.982 225 E CA 1.208 57.519 56.400 -0.149 0.000 0.800 225 E CB -0.257 29.386 29.700 -0.096 0.000 0.756 225 E HN 0.314 nan 8.360 nan 0.000 0.449 226 A N 0.894 123.629 122.820 -0.141 0.000 1.903 226 A HA -0.218 4.123 4.320 0.035 0.000 0.219 226 A C 2.233 179.715 177.584 -0.170 0.000 1.191 226 A CA 1.844 53.814 52.037 -0.112 0.000 0.638 226 A CB -1.021 17.919 19.000 -0.099 0.000 0.823 226 A HN 0.378 nan 8.150 nan 0.000 0.451 227 L N -0.791 120.280 121.223 -0.252 0.000 2.456 227 L HA -0.096 4.265 4.340 0.035 0.000 0.224 227 L C 2.410 179.166 176.870 -0.190 0.000 1.148 227 L CA 1.168 55.838 54.840 -0.283 0.000 0.825 227 L CB -0.728 41.078 42.059 -0.420 0.000 0.937 227 L HN 0.344 nan 8.230 nan 0.000 0.450 228 T N -0.740 113.711 114.554 -0.171 0.000 2.904 228 T HA -0.053 4.318 4.350 0.035 0.000 0.267 228 T C 1.166 175.752 174.700 -0.191 0.000 1.059 228 T CA 1.007 63.020 62.100 -0.144 0.000 1.137 228 T CB 0.025 68.821 68.868 -0.120 0.000 0.879 228 T HN 0.513 nan 8.240 nan 0.000 0.467 229 S N -0.025 115.516 115.700 -0.266 0.000 2.747 229 S HA 0.509 5.000 4.470 0.035 0.000 0.300 229 S C 0.181 174.554 174.600 -0.379 0.000 1.121 229 S CA -0.918 56.995 58.200 -0.479 0.000 0.995 229 S CB 1.808 64.469 63.200 -0.899 0.000 1.113 229 S HN 0.097 nan 8.310 nan 0.000 0.547 230 K N -0.399 119.723 120.400 -0.462 0.000 2.414 230 K HA 0.284 4.625 4.320 0.035 0.000 0.204 230 K C -1.005 175.548 176.600 -0.078 0.000 1.026 230 K CA -0.223 55.944 56.287 -0.200 0.000 1.108 230 K CB 0.012 32.443 32.500 -0.116 0.000 0.855 230 K HN 0.488 nan 8.250 nan 0.000 0.517 231 F N 2.017 121.978 119.950 0.019 0.000 2.590 231 F HA 0.011 4.554 4.527 0.026 0.000 0.389 231 F C 0.638 176.457 175.800 0.031 0.000 1.049 231 F CA -0.241 57.774 58.000 0.025 0.000 1.199 231 F CB -0.163 38.849 39.000 0.019 0.000 1.058 231 F HN -0.033 nan 8.300 nan 0.000 0.556 232 N N 3.379 122.217 118.700 0.231 0.000 2.549 232 N HA 0.234 4.995 4.740 0.035 0.000 0.290 232 N C 0.205 175.795 175.510 0.133 0.000 1.122 232 N CA -0.462 52.679 53.050 0.151 0.000 0.885 232 N CB 1.098 39.658 38.487 0.122 0.000 1.455 232 N HN 0.314 nan 8.380 nan 0.000 0.521 233 L N 2.531 123.815 121.223 0.101 0.000 2.191 233 L HA 0.089 4.450 4.340 0.035 0.000 0.212 233 L C 0.886 177.834 176.870 0.129 0.000 1.103 233 L CA 1.080 55.977 54.840 0.095 0.000 0.769 233 L CB -0.301 41.773 42.059 0.024 0.000 0.908 233 L HN 0.613 nan 8.230 nan 0.000 0.438 234 L N 1.032 122.315 121.223 0.100 0.000 2.505 234 L HA 0.073 4.434 4.340 0.035 0.000 0.275 234 L C 0.254 177.243 176.870 0.198 0.000 1.264 234 L CA -0.097 54.829 54.840 0.143 0.000 1.148 234 L CB -1.444 40.684 42.059 0.114 0.000 1.377 234 L HN 0.295 nan 8.230 nan 0.000 0.442 235 T N -2.057 112.673 114.554 0.292 0.000 2.841 235 T HA 0.805 5.176 4.350 0.035 0.000 0.296 235 T C 0.480 175.404 174.700 0.373 0.000 1.166 235 T CA -0.164 62.105 62.100 0.281 0.000 1.007 235 T CB 2.209 71.224 68.868 0.245 0.000 1.253 235 T HN 0.533 nan 8.240 nan 0.000 0.511 236 G N 1.702 110.666 108.800 0.273 0.000 2.543 236 G HA2 -0.342 3.639 3.960 0.035 0.000 0.286 236 G HA3 -0.342 3.639 3.960 0.035 0.000 0.286 236 G C 1.206 176.180 174.900 0.123 0.000 1.153 236 G CA 1.438 46.690 45.100 0.255 0.000 0.968 236 G HN 2.134 nan 8.290 nan 0.000 0.544 237 S N 0.101 115.821 115.700 0.033 0.000 2.607 237 S HA 0.370 4.861 4.470 0.035 0.000 0.224 237 S C 1.641 175.983 174.600 -0.430 0.000 0.969 237 S CA 1.561 59.631 58.200 -0.217 0.000 0.927 237 S CB -0.177 62.827 63.200 -0.327 0.000 0.772 237 S HN 0.569 nan 8.310 nan 0.000 0.533 238 F N 1.146 121.040 119.950 -0.094 0.000 2.678 238 F HA 0.470 5.025 4.527 0.047 0.000 0.305 238 F C 1.173 176.960 175.800 -0.020 0.000 1.090 238 F CA -0.738 57.206 58.000 -0.093 0.000 1.272 238 F CB 0.146 39.036 39.000 -0.183 0.000 1.060 238 F HN 0.072 nan 8.300 nan 0.000 0.576 239 K N 0.000 120.486 120.400 0.143 0.000 2.780 239 K HA 0.000 4.341 4.320 0.035 0.000 0.191 239 K CA 0.000 56.350 56.287 0.106 0.000 0.838 239 K CB 0.000 32.557 32.500 0.096 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543