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 1w1a_1_2 DATA FIRST_RESID 24 DATA SEQUENCE VPNEPINWGF KRSVNHQPPD AGKQLNSLIE KYDAFYLGNT KEKTIYLTFD DATA SEQUENCE NGYENGYTPK VLDVLKKHRV TGTFFVTGHF VKDQPQLIKR MSDEGHIIGN DATA SEQUENCE HSFHHPDLTT KTADQIQDEL DSVNEEVYKI TGKQDNLYLR PPRGVFSEYV DATA SEQUENCE LKETKRLGYQ TVFWSVAFVD WKINNQKGKK YAYDHMIKQA HPGAIYLLHT DATA SEQUENCE VSRDNAEALD DAITDLKKQG YTFKSIDDLM FEKEMR 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.150 176.094 0.094 0.000 1.182 24 V CA 0.000 62.371 62.300 0.119 0.000 1.235 24 V CB 0.000 31.919 31.823 0.160 0.000 1.184 25 P HA 0.226 nan 4.420 nan 0.000 0.267 25 P C 0.128 177.465 177.300 0.061 0.000 1.205 25 P CA 0.198 63.328 63.100 0.050 0.000 0.765 25 P CB 0.399 32.127 31.700 0.047 0.000 0.828 26 N N 1.939 120.647 118.700 0.012 0.000 2.535 26 N HA 0.025 4.765 4.740 -0.000 0.000 0.294 26 N C -0.715 174.785 175.510 -0.016 0.000 1.408 26 N CA -0.140 52.919 53.050 0.016 0.000 0.927 26 N CB 0.417 38.819 38.487 -0.141 0.000 1.276 26 N HN 0.441 nan 8.380 nan 0.000 0.505 27 E N 1.653 121.837 120.200 -0.027 0.000 2.223 27 E HA 0.192 4.542 4.350 -0.000 0.000 0.282 27 E C -2.398 174.144 176.600 -0.098 0.000 1.046 27 E CA -1.758 54.608 56.400 -0.057 0.000 0.857 27 E CB 0.755 30.422 29.700 -0.056 0.000 1.055 27 E HN 0.288 nan 8.360 nan 0.000 0.409 28 P HA -0.044 nan 4.420 nan 0.000 0.263 28 P C -0.710 176.458 177.300 -0.220 0.000 1.175 28 P CA 0.799 63.823 63.100 -0.126 0.000 0.761 28 P CB 0.401 32.055 31.700 -0.075 0.000 0.794 29 I N 2.809 123.150 120.570 -0.381 0.000 2.534 29 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 29 I C -0.169 175.694 176.117 -0.423 0.000 1.077 29 I CA -0.663 60.317 61.300 -0.532 0.000 1.051 29 I CB 2.106 39.504 38.000 -1.003 0.000 1.234 29 I HN 0.179 nan 8.210 nan 0.000 0.425 30 N N 5.753 124.347 118.700 -0.177 0.000 2.425 30 N HA 0.140 4.880 4.740 -0.000 0.000 0.268 30 N C -0.817 174.740 175.510 0.077 0.000 0.991 30 N CA -0.422 52.644 53.050 0.026 0.000 0.931 30 N CB 2.071 40.564 38.487 0.010 0.000 1.130 30 N HN 0.607 nan 8.380 nan 0.000 0.493 31 W N 3.363 124.722 121.300 0.100 0.000 2.264 31 W HA 0.274 4.934 4.660 -0.000 0.000 0.331 31 W C -0.241 176.206 176.519 -0.120 0.000 1.364 31 W CA 0.150 57.394 57.345 -0.168 0.000 1.253 31 W CB 0.589 29.692 29.460 -0.596 0.000 1.215 31 W HN 0.528 nan 8.180 nan 0.000 0.561 32 G N 4.745 112.902 108.800 -1.072 0.000 2.559 32 G HA2 0.716 4.676 3.960 -0.000 0.000 0.291 32 G HA3 0.716 4.676 3.960 -0.000 0.000 0.291 32 G C -1.969 172.432 174.900 -0.832 0.000 1.424 32 G CA -0.756 43.881 45.100 -0.772 0.000 0.786 32 G HN 0.823 nan 8.290 nan 0.000 0.485 33 F N -2.231 117.372 119.950 -0.578 0.000 2.829 33 F HA 0.672 5.199 4.527 -0.000 0.000 0.319 33 F C -0.947 174.718 175.800 -0.225 0.000 1.153 33 F CA -1.444 56.274 58.000 -0.469 0.000 0.912 33 F CB 1.424 40.097 39.000 -0.546 0.000 1.292 33 F HN 0.589 nan 8.300 nan 0.000 0.447 34 K N 2.297 122.684 120.400 -0.023 0.000 2.349 34 K HA 0.388 4.708 4.320 -0.000 0.000 0.288 34 K C 0.089 176.768 176.600 0.131 0.000 1.058 34 K CA -0.362 55.911 56.287 -0.024 0.000 0.953 34 K CB 0.615 33.110 32.500 -0.009 0.000 0.997 34 K HN 0.695 nan 8.250 nan 0.000 0.477 35 R N 1.563 122.094 120.500 0.052 0.000 2.802 35 R HA -0.074 4.266 4.340 -0.000 0.000 0.264 35 R C 0.191 176.570 176.300 0.130 0.000 0.996 35 R CA 0.197 56.398 56.100 0.168 0.000 1.123 35 R CB 0.262 30.613 30.300 0.085 0.000 0.996 35 R HN 0.579 nan 8.270 nan 0.000 0.444 36 S N 0.658 116.427 115.700 0.116 0.000 2.549 36 S HA 0.208 4.678 4.470 -0.000 0.000 0.283 36 S C -0.255 174.333 174.600 -0.021 0.000 1.320 36 S CA -0.683 57.505 58.200 -0.019 0.000 1.058 36 S CB 0.491 63.641 63.200 -0.082 0.000 0.882 36 S HN 0.292 nan 8.310 nan 0.000 0.498 37 V N 5.769 125.656 119.914 -0.044 0.000 2.823 37 V HA 0.498 4.618 4.120 -0.000 0.000 0.312 37 V C 0.268 176.316 176.094 -0.076 0.000 1.072 37 V CA -0.968 61.293 62.300 -0.065 0.000 0.937 37 V CB 1.757 33.559 31.823 -0.035 0.000 1.013 37 V HN 1.050 nan 8.190 nan 0.000 0.430 38 N N 2.985 121.606 118.700 -0.133 0.000 2.753 38 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 38 N C 0.382 175.908 175.510 0.028 0.000 1.097 38 N CA 1.309 54.318 53.050 -0.069 0.000 0.786 38 N CB -1.006 37.487 38.487 0.011 0.000 1.137 38 N HN 1.066 nan 8.380 nan 0.000 0.566 39 H N -2.499 116.625 119.070 0.091 0.000 2.936 39 H HA -0.141 4.415 4.556 -0.000 0.000 0.276 39 H C -0.029 175.399 175.328 0.167 0.000 1.216 39 H CA 1.209 57.352 56.048 0.158 0.000 1.132 39 H CB -1.255 28.603 29.762 0.160 0.000 1.303 39 H HN 0.415 nan 8.280 nan 0.000 0.370 40 Q N 0.355 120.241 119.800 0.143 0.000 2.235 40 Q HA 0.377 4.717 4.340 -0.000 0.000 0.256 40 Q C -2.192 173.782 176.000 -0.043 0.000 0.951 40 Q CA -1.969 53.889 55.803 0.092 0.000 0.890 40 Q CB 1.394 30.160 28.738 0.046 0.000 1.279 40 Q HN 0.087 nan 8.270 nan 0.000 0.444 41 P HA 0.075 nan 4.420 nan 0.000 0.265 41 P C -2.245 174.957 177.300 -0.163 0.000 1.193 41 P CA -0.565 62.438 63.100 -0.162 0.000 0.765 41 P CB -0.005 31.743 31.700 0.081 0.000 0.823 42 P HA 0.175 nan 4.420 nan 0.000 0.277 42 P C -0.860 176.501 177.300 0.101 0.000 1.276 42 P CA 0.130 63.214 63.100 -0.026 0.000 0.788 42 P CB 0.601 32.301 31.700 0.001 0.000 1.114 43 D N -1.029 119.443 120.400 0.121 0.000 2.964 43 D HA 0.325 4.965 4.640 -0.000 0.000 0.234 43 D C -0.309 176.027 176.300 0.059 0.000 1.223 43 D CA -0.568 53.531 54.000 0.164 0.000 0.889 43 D CB 2.010 42.871 40.800 0.101 0.000 1.609 43 D HN 0.268 nan 8.370 nan 0.000 0.523 44 A N 2.230 125.051 122.820 0.002 0.000 2.238 44 A HA 0.494 4.814 4.320 -0.000 0.000 0.208 44 A C 1.064 178.568 177.584 -0.133 0.000 1.177 44 A CA 0.871 52.745 52.037 -0.271 0.000 0.804 44 A CB -0.459 18.181 19.000 -0.599 0.000 0.823 44 A HN 1.015 nan 8.150 nan 0.000 0.482 45 G N -0.483 108.308 108.800 -0.015 0.000 2.879 45 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 45 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 45 G C 0.076 174.994 174.900 0.030 0.000 1.115 45 G CA -0.233 44.864 45.100 -0.005 0.000 0.770 45 G HN 0.035 nan 8.290 nan 0.000 0.601 46 K N 0.844 121.268 120.400 0.041 0.000 2.589 46 K HA -0.090 4.230 4.320 -0.000 0.000 0.195 46 K C 2.300 178.932 176.600 0.053 0.000 1.040 46 K CA 1.465 57.786 56.287 0.057 0.000 0.950 46 K CB 0.073 32.600 32.500 0.046 0.000 0.781 46 K HN 0.649 nan 8.250 nan 0.000 0.486 47 Q N 0.567 120.386 119.800 0.032 0.000 2.020 47 Q HA 0.028 4.368 4.340 -0.000 0.000 0.198 47 Q C 1.843 177.880 176.000 0.062 0.000 0.974 47 Q CA 1.304 57.124 55.803 0.029 0.000 0.829 47 Q CB 0.016 28.750 28.738 -0.005 0.000 0.894 47 Q HN 0.284 nan 8.270 nan 0.000 0.433 48 L N 0.103 121.361 121.223 0.058 0.000 2.209 48 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 48 L C 1.771 178.755 176.870 0.190 0.000 1.094 48 L CA 0.430 55.347 54.840 0.127 0.000 0.790 48 L CB -0.389 41.711 42.059 0.069 0.000 0.932 48 L HN 0.213 nan 8.230 nan 0.000 0.447 49 N N -0.039 118.763 118.700 0.170 0.000 2.149 49 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 49 N C 2.014 177.627 175.510 0.173 0.000 1.019 49 N CA 1.458 54.638 53.050 0.217 0.000 0.857 49 N CB -0.206 38.391 38.487 0.183 0.000 0.997 49 N HN 0.149 nan 8.380 nan 0.000 0.426 50 S N 0.720 116.501 115.700 0.135 0.000 2.335 50 S HA -0.054 4.416 4.470 -0.000 0.000 0.216 50 S C 1.881 176.565 174.600 0.141 0.000 1.032 50 S CA 0.533 58.800 58.200 0.111 0.000 1.000 50 S CB -0.513 62.739 63.200 0.086 0.000 0.928 50 S HN 0.244 nan 8.310 nan 0.000 0.434 51 L N 1.955 123.291 121.223 0.188 0.000 2.079 51 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 51 L C 1.948 179.028 176.870 0.350 0.000 1.081 51 L CA 1.356 56.367 54.840 0.285 0.000 0.752 51 L CB -0.510 41.731 42.059 0.303 0.000 0.896 51 L HN 0.358 nan 8.230 nan 0.000 0.433 52 I N -0.592 120.152 120.570 0.291 0.000 2.113 52 I HA -0.331 3.839 4.170 -0.000 0.000 0.238 52 I C 2.282 178.542 176.117 0.239 0.000 1.070 52 I CA 1.833 63.302 61.300 0.281 0.000 1.332 52 I CB -0.090 38.081 38.000 0.284 0.000 1.044 52 I HN 0.388 nan 8.210 nan 0.000 0.402 53 E N 0.361 120.670 120.200 0.182 0.000 2.204 53 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 53 E C 2.055 178.684 176.600 0.048 0.000 0.990 53 E CA 0.970 57.440 56.400 0.116 0.000 0.821 53 E CB -0.128 29.624 29.700 0.086 0.000 0.750 53 E HN 0.433 nan 8.360 nan 0.000 0.477 54 K N 0.356 120.763 120.400 0.012 0.000 2.152 54 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 54 K C 0.648 176.979 176.600 -0.448 0.000 1.048 54 K CA 1.312 57.467 56.287 -0.220 0.000 0.933 54 K CB 0.045 32.389 32.500 -0.261 0.000 0.721 54 K HN 0.177 nan 8.250 nan 0.000 0.447 55 Y N 0.460 120.810 120.300 0.083 0.000 2.660 55 Y HA 0.164 4.714 4.550 -0.000 0.000 0.254 55 Y C -0.357 175.583 175.900 0.068 0.000 1.176 55 Y CA -0.492 57.650 58.100 0.069 0.000 1.195 55 Y CB 0.730 39.233 38.460 0.071 0.000 1.190 55 Y HN 0.118 nan 8.280 nan 0.000 0.535 56 D N -0.596 119.895 120.400 0.152 0.000 3.059 56 D HA -0.197 4.443 4.640 -0.000 0.000 0.220 56 D C 0.525 176.956 176.300 0.218 0.000 1.169 56 D CA 0.967 55.062 54.000 0.157 0.000 0.902 56 D CB -1.081 39.795 40.800 0.127 0.000 1.116 56 D HN 0.385 nan 8.370 nan 0.000 0.417 57 A N 0.001 122.926 122.820 0.175 0.000 2.332 57 A HA 0.617 4.937 4.320 -0.000 0.000 0.258 57 A C 0.149 177.818 177.584 0.141 0.000 1.087 57 A CA -0.191 51.862 52.037 0.027 0.000 0.802 57 A CB 0.471 19.444 19.000 -0.044 0.000 1.042 57 A HN 0.302 nan 8.150 nan 0.000 0.489 58 F N -2.116 117.811 119.950 -0.039 0.000 2.662 58 F HA 0.612 5.139 4.527 -0.000 0.000 0.312 58 F C -0.353 175.434 175.800 -0.022 0.000 1.113 58 F CA -1.048 56.943 58.000 -0.014 0.000 0.951 58 F CB 1.134 40.073 39.000 -0.101 0.000 1.344 58 F HN 0.535 nan 8.300 nan 0.000 0.462 59 Y N -0.244 120.056 120.300 -0.001 0.000 2.610 59 Y HA 0.706 5.256 4.550 -0.000 0.000 0.254 59 Y C -1.190 174.753 175.900 0.071 0.000 1.110 59 Y CA -0.881 57.139 58.100 -0.132 0.000 1.238 59 Y CB 0.090 38.354 38.460 -0.327 0.000 1.322 59 Y HN 0.436 nan 8.280 nan 0.000 0.547 60 L N 0.451 121.584 121.223 -0.150 0.000 2.371 60 L HA 0.833 5.173 4.340 -0.000 0.000 0.262 60 L C 0.523 177.306 176.870 -0.145 0.000 1.006 60 L CA -0.949 53.807 54.840 -0.140 0.000 0.818 60 L CB 2.350 44.213 42.059 -0.326 0.000 1.354 60 L HN 0.268 nan 8.230 nan 0.000 0.415 61 G N -0.218 108.506 108.800 -0.127 0.000 3.075 61 G HA2 0.053 4.013 3.960 -0.000 0.000 0.156 61 G HA3 0.053 4.013 3.960 -0.000 0.000 0.156 61 G C -0.408 174.461 174.900 -0.051 0.000 1.403 61 G CA -0.301 44.615 45.100 -0.307 0.000 1.033 61 G HN 0.503 nan 8.290 nan 0.000 0.589 62 N N 0.978 119.746 118.700 0.113 0.000 2.448 62 N HA 0.106 4.846 4.740 -0.000 0.000 0.250 62 N C 1.450 177.006 175.510 0.076 0.000 1.136 62 N CA 0.379 53.468 53.050 0.064 0.000 0.953 62 N CB 0.706 39.237 38.487 0.074 0.000 1.251 62 N HN 0.361 nan 8.380 nan 0.000 0.502 63 T N 0.300 114.881 114.554 0.044 0.000 3.163 63 T HA 0.024 4.374 4.350 -0.000 0.000 0.260 63 T C 1.029 175.752 174.700 0.039 0.000 1.156 63 T CA 0.797 62.934 62.100 0.062 0.000 1.072 63 T CB -0.042 68.857 68.868 0.052 0.000 0.937 63 T HN 0.396 nan 8.240 nan 0.000 0.528 64 K N 1.182 121.593 120.400 0.017 0.000 2.404 64 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 64 K C 0.601 177.192 176.600 -0.014 0.000 1.023 64 K CA 0.208 56.496 56.287 0.001 0.000 1.094 64 K CB 0.280 32.776 32.500 -0.007 0.000 0.841 64 K HN 0.763 nan 8.250 nan 0.000 0.523 65 E N -0.096 120.095 120.200 -0.015 0.000 2.393 65 E HA 0.275 4.625 4.350 -0.000 0.000 0.273 65 E C -1.073 175.479 176.600 -0.078 0.000 0.918 65 E CA -1.030 55.339 56.400 -0.051 0.000 0.773 65 E CB 1.298 30.970 29.700 -0.046 0.000 1.275 65 E HN -0.248 nan 8.360 nan 0.000 0.451 66 K N 1.423 121.726 120.400 -0.162 0.000 2.243 66 K HA 0.165 4.485 4.320 -0.000 0.000 0.232 66 K C -0.952 175.564 176.600 -0.141 0.000 1.237 66 K CA 0.238 56.352 56.287 -0.289 0.000 1.161 66 K CB -0.060 32.082 32.500 -0.597 0.000 1.505 66 K HN 0.398 nan 8.250 nan 0.000 0.271 67 T N 1.712 116.209 114.554 -0.095 0.000 2.887 67 T HA 0.542 4.892 4.350 -0.000 0.000 0.288 67 T C -0.202 174.205 174.700 -0.490 0.000 1.021 67 T CA -0.581 61.334 62.100 -0.309 0.000 1.000 67 T CB 1.614 70.255 68.868 -0.378 0.000 1.034 67 T HN 0.191 nan 8.240 nan 0.000 0.467 68 I N 1.945 122.005 120.570 -0.850 0.000 2.647 68 I HA 0.436 4.606 4.170 -0.000 0.000 0.295 68 I C -1.475 174.129 176.117 -0.855 0.000 1.078 68 I CA -1.119 59.653 61.300 -0.880 0.000 1.048 68 I CB 2.203 39.475 38.000 -1.213 0.000 1.239 68 I HN 0.639 nan 8.210 nan 0.000 0.421 69 Y N 5.547 125.719 120.300 -0.214 0.000 2.328 69 Y HA 0.505 5.055 4.550 -0.000 0.000 0.333 69 Y C -0.379 175.470 175.900 -0.085 0.000 0.958 69 Y CA -0.730 57.319 58.100 -0.084 0.000 1.167 69 Y CB 1.235 39.680 38.460 -0.025 0.000 1.151 69 Y HN 0.230 nan 8.280 nan 0.000 0.470 70 L N 4.628 125.864 121.223 0.022 0.000 2.290 70 L HA 0.564 4.904 4.340 -0.000 0.000 0.284 70 L C 0.266 176.970 176.870 -0.276 0.000 1.078 70 L CA -0.374 54.373 54.840 -0.154 0.000 0.815 70 L CB 0.996 42.957 42.059 -0.163 0.000 1.162 70 L HN 0.713 nan 8.230 nan 0.000 0.435 71 T N -0.781 113.508 114.554 -0.442 0.000 2.907 71 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 71 T C -0.719 173.501 174.700 -0.801 0.000 1.043 71 T CA -0.675 61.198 62.100 -0.379 0.000 1.003 71 T CB 1.702 70.580 68.868 0.016 0.000 1.084 71 T HN 0.149 nan 8.240 nan 0.000 0.483 72 F N 0.026 119.795 119.950 -0.301 0.000 2.576 72 F HA 0.592 5.119 4.527 -0.000 0.000 0.313 72 F C -0.535 175.127 175.800 -0.231 0.000 1.078 72 F CA -1.015 56.788 58.000 -0.329 0.000 0.921 72 F CB 2.079 40.846 39.000 -0.389 0.000 1.232 72 F HN 0.473 nan 8.300 nan 0.000 0.459 73 D N 1.690 121.973 120.400 -0.195 0.000 2.344 73 D HA 0.295 4.935 4.640 -0.000 0.000 0.239 73 D C -0.926 175.294 176.300 -0.134 0.000 1.064 73 D CA -0.479 53.368 54.000 -0.255 0.000 0.829 73 D CB 1.169 41.711 40.800 -0.431 0.000 1.129 73 D HN 0.378 nan 8.370 nan 0.000 0.506 74 N N 1.180 119.771 118.700 -0.182 0.000 2.483 74 N HA 0.331 5.071 4.740 -0.000 0.000 0.267 74 N C 0.562 175.935 175.510 -0.229 0.000 0.998 74 N CA -0.385 52.406 53.050 -0.431 0.000 0.918 74 N CB 2.304 40.133 38.487 -1.096 0.000 1.215 74 N HN 0.480 nan 8.380 nan 0.000 0.500 75 G N 0.990 109.775 108.800 -0.024 0.000 2.724 75 G HA2 0.100 4.059 3.960 -0.000 0.000 0.205 75 G HA3 0.100 4.059 3.960 -0.000 0.000 0.205 75 G C -0.149 175.058 174.900 0.511 0.000 1.112 75 G CA 0.492 45.724 45.100 0.220 0.000 0.793 75 G HN 0.596 nan 8.290 nan 0.000 0.526 76 Y N -1.388 119.149 120.300 0.395 0.000 2.689 76 Y HA 0.769 5.319 4.550 -0.000 0.000 0.333 76 Y C -1.380 174.795 175.900 0.459 0.000 1.208 76 Y CA -2.136 56.251 58.100 0.478 0.000 1.055 76 Y CB 0.991 39.586 38.460 0.225 0.000 1.304 76 Y HN -0.073 nan 8.280 nan 0.000 0.455 77 E N 0.749 121.197 120.200 0.414 0.000 2.191 77 E HA 0.366 4.716 4.350 -0.000 0.000 0.274 77 E C -1.084 175.640 176.600 0.206 0.000 0.948 77 E CA -0.484 56.060 56.400 0.241 0.000 0.802 77 E CB 1.318 31.088 29.700 0.116 0.000 1.137 77 E HN 0.781 nan 8.360 nan 0.000 0.397 78 N N 2.624 121.372 118.700 0.081 0.000 2.194 78 N HA 0.168 4.908 4.740 -0.000 0.000 0.231 78 N C 0.181 175.516 175.510 -0.291 0.000 1.247 78 N CA 0.446 53.509 53.050 0.021 0.000 0.884 78 N CB 0.319 38.889 38.487 0.137 0.000 1.146 78 N HN 0.709 nan 8.380 nan 0.000 0.516 79 G N 0.726 109.367 108.800 -0.264 0.000 2.179 79 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 79 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 79 G C 0.023 174.653 174.900 -0.450 0.000 0.990 79 G CA 0.160 45.022 45.100 -0.396 0.000 0.646 79 G HN 0.394 nan 8.290 nan 0.000 0.517 80 Y N 0.169 120.501 120.300 0.053 0.000 2.430 80 Y HA 0.266 4.815 4.550 -0.000 0.000 0.248 80 Y C 2.658 178.573 175.900 0.024 0.000 1.108 80 Y CA 0.854 58.981 58.100 0.045 0.000 1.264 80 Y CB -0.292 38.205 38.460 0.063 0.000 1.172 80 Y HN 0.180 nan 8.280 nan 0.000 0.520 81 T N 1.672 116.300 114.554 0.123 0.000 2.699 81 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 81 T C -0.611 174.082 174.700 -0.010 0.000 1.036 81 T CA 1.759 63.883 62.100 0.041 0.000 1.147 81 T CB -1.099 67.797 68.868 0.047 0.000 0.862 81 T HN 0.194 nan 8.240 nan 0.000 0.446 82 P HA -0.057 nan 4.420 nan 0.000 0.215 82 P C 1.384 178.691 177.300 0.013 0.000 1.153 82 P CA 1.232 64.325 63.100 -0.013 0.000 0.853 82 P CB -0.004 31.691 31.700 -0.009 0.000 0.788 83 K N -0.768 119.668 120.400 0.059 0.000 2.097 83 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 83 K C 1.962 178.598 176.600 0.060 0.000 1.050 83 K CA 1.048 57.380 56.287 0.074 0.000 0.938 83 K CB -0.855 31.720 32.500 0.126 0.000 0.718 83 K HN -0.022 nan 8.250 nan 0.000 0.442 84 V N 1.903 121.848 119.914 0.051 0.000 2.343 84 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 84 V C 2.146 178.228 176.094 -0.019 0.000 1.051 84 V CA 1.605 63.915 62.300 0.016 0.000 1.036 84 V CB -0.383 31.416 31.823 -0.040 0.000 0.654 84 V HN 0.286 nan 8.190 nan 0.000 0.451 85 L N -0.351 120.838 121.223 -0.056 0.000 2.141 85 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 85 L C 2.301 179.197 176.870 0.043 0.000 1.094 85 L CA 1.342 56.153 54.840 -0.049 0.000 0.763 85 L CB -0.645 41.355 42.059 -0.098 0.000 0.908 85 L HN 0.360 nan 8.230 nan 0.000 0.437 86 D N -0.458 119.962 120.400 0.033 0.000 2.149 86 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 86 D C 2.350 178.684 176.300 0.056 0.000 0.972 86 D CA 1.002 55.026 54.000 0.041 0.000 0.835 86 D CB -0.099 40.719 40.800 0.029 0.000 0.966 86 D HN 0.111 nan 8.370 nan 0.000 0.476 87 V N 1.388 121.348 119.914 0.077 0.000 2.295 87 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 87 V C 2.689 178.888 176.094 0.175 0.000 1.049 87 V CA 1.135 63.512 62.300 0.128 0.000 1.024 87 V CB -0.516 31.393 31.823 0.143 0.000 0.648 87 V HN 0.175 nan 8.190 nan 0.000 0.447 88 L N -0.079 121.232 121.223 0.147 0.000 2.012 88 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 88 L C 2.612 179.593 176.870 0.186 0.000 1.073 88 L CA 2.157 57.108 54.840 0.186 0.000 0.748 88 L CB -0.740 41.459 42.059 0.235 0.000 0.891 88 L HN 0.333 nan 8.230 nan 0.000 0.431 89 K N 1.018 121.513 120.400 0.158 0.000 2.009 89 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 89 K C 2.268 178.888 176.600 0.033 0.000 1.049 89 K CA 1.997 58.339 56.287 0.093 0.000 0.929 89 K CB -0.133 32.407 32.500 0.065 0.000 0.714 89 K HN 0.132 nan 8.250 nan 0.000 0.440 90 K N -0.121 120.275 120.400 -0.006 0.000 2.044 90 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 90 K C 1.501 177.983 176.600 -0.197 0.000 1.049 90 K CA 1.785 57.997 56.287 -0.125 0.000 0.927 90 K CB -0.197 32.183 32.500 -0.199 0.000 0.713 90 K HN 0.420 nan 8.250 nan 0.000 0.443 91 H N 0.267 119.330 119.070 -0.011 0.000 2.533 91 H HA 0.160 4.716 4.556 -0.000 0.000 0.271 91 H C -0.024 175.292 175.328 -0.020 0.000 1.000 91 H CA 0.196 56.222 56.048 -0.036 0.000 1.149 91 H CB 0.202 29.901 29.762 -0.105 0.000 1.375 91 H HN 0.219 nan 8.280 nan 0.000 0.582 92 R N 0.402 120.951 120.500 0.082 0.000 3.322 92 R HA -0.133 4.207 4.340 -0.000 0.000 0.253 92 R C -0.850 175.501 176.300 0.084 0.000 0.987 92 R CA 0.135 56.274 56.100 0.065 0.000 0.666 92 R CB -1.679 28.646 30.300 0.041 0.000 1.072 92 R HN -0.019 nan 8.270 nan 0.000 0.447 93 V N 0.208 120.190 119.914 0.113 0.000 2.581 93 V HA 0.310 4.430 4.120 -0.000 0.000 0.303 93 V C 0.685 176.908 176.094 0.216 0.000 1.041 93 V CA -0.467 61.904 62.300 0.119 0.000 0.907 93 V CB 2.309 34.138 31.823 0.010 0.000 0.994 93 V HN 0.132 nan 8.190 nan 0.000 0.442 94 T N 3.526 118.207 114.554 0.212 0.000 2.743 94 T HA 0.545 4.895 4.350 -0.000 0.000 0.292 94 T C 0.398 175.307 174.700 0.349 0.000 0.972 94 T CA -0.178 62.110 62.100 0.315 0.000 0.967 94 T CB 1.079 70.047 68.868 0.167 0.000 0.926 94 T HN 0.945 nan 8.240 nan 0.000 0.459 95 G N 1.749 110.859 108.800 0.516 0.000 2.462 95 G HA2 0.552 4.511 3.960 -0.000 0.000 0.319 95 G HA3 0.552 4.511 3.960 -0.000 0.000 0.319 95 G C -0.608 174.308 174.900 0.028 0.000 1.171 95 G CA -0.541 44.637 45.100 0.129 0.000 0.920 95 G HN 0.561 nan 8.290 nan 0.000 0.499 96 T N 1.238 115.683 114.554 -0.181 0.000 2.864 96 T HA 0.384 4.734 4.350 -0.000 0.000 0.310 96 T C -1.042 173.437 174.700 -0.369 0.000 1.040 96 T CA -0.076 61.902 62.100 -0.204 0.000 0.977 96 T CB 0.325 69.051 68.868 -0.237 0.000 0.976 96 T HN 0.260 nan 8.240 nan 0.000 0.459 97 F N 2.924 122.802 119.950 -0.120 0.000 2.391 97 F HA 0.500 5.027 4.527 -0.000 0.000 0.359 97 F C -0.013 175.630 175.800 -0.263 0.000 1.122 97 F CA -1.355 56.582 58.000 -0.105 0.000 1.120 97 F CB 0.439 39.357 39.000 -0.137 0.000 1.142 97 F HN 0.471 nan 8.300 nan 0.000 0.483 98 F N 3.836 123.792 119.950 0.009 0.000 2.390 98 F HA 0.456 4.983 4.527 -0.000 0.000 0.361 98 F C 0.265 176.038 175.800 -0.045 0.000 1.124 98 F CA -0.893 57.082 58.000 -0.042 0.000 1.149 98 F CB 0.765 39.629 39.000 -0.227 0.000 1.160 98 F HN 0.242 nan 8.300 nan 0.000 0.501 99 V N 0.576 120.598 119.914 0.179 0.000 2.769 99 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 99 V C 0.005 176.248 176.094 0.248 0.000 1.058 99 V CA -0.630 61.757 62.300 0.145 0.000 0.952 99 V CB 1.425 33.340 31.823 0.153 0.000 1.019 99 V HN 0.698 nan 8.190 nan 0.000 0.445 100 T N 0.643 115.336 114.554 0.231 0.000 2.923 100 T HA 0.599 4.949 4.350 -0.000 0.000 0.281 100 T C 1.311 175.979 174.700 -0.054 0.000 0.995 100 T CA 0.069 62.248 62.100 0.132 0.000 0.985 100 T CB 1.172 70.126 68.868 0.142 0.000 1.114 100 T HN 1.250 nan 8.240 nan 0.000 0.548 101 G N -0.548 107.993 108.800 -0.431 0.000 2.421 101 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 101 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 101 G C 1.459 175.957 174.900 -0.671 0.000 1.171 101 G CA 0.970 45.353 45.100 -1.194 0.000 0.775 101 G HN 0.999 nan 8.290 nan 0.000 0.543 102 H N -0.348 118.479 119.070 -0.404 0.000 2.353 102 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 102 H C 2.207 177.510 175.328 -0.043 0.000 1.090 102 H CA 1.511 57.466 56.048 -0.155 0.000 1.327 102 H CB -0.298 29.444 29.762 -0.034 0.000 1.383 102 H HN 0.325 nan 8.280 nan 0.000 0.508 103 F N 1.075 120.971 119.950 -0.089 0.000 2.102 103 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 103 F C 2.523 178.236 175.800 -0.146 0.000 1.105 103 F CA 1.431 59.388 58.000 -0.071 0.000 1.239 103 F CB -0.571 38.452 39.000 0.039 0.000 0.991 103 F HN -0.033 nan 8.300 nan 0.000 0.474 104 V N 0.628 120.535 119.914 -0.011 0.000 2.295 104 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 104 V C 2.318 178.304 176.094 -0.180 0.000 1.049 104 V CA 2.290 64.552 62.300 -0.065 0.000 1.024 104 V CB -0.719 31.119 31.823 0.025 0.000 0.648 104 V HN 0.273 nan 8.190 nan 0.000 0.447 105 K N -0.280 119.996 120.400 -0.206 0.000 2.148 105 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 105 K C 1.849 178.297 176.600 -0.254 0.000 1.050 105 K CA 1.781 57.961 56.287 -0.177 0.000 0.942 105 K CB -0.190 32.229 32.500 -0.135 0.000 0.724 105 K HN 0.520 nan 8.250 nan 0.000 0.446 106 D N -0.142 120.008 120.400 -0.416 0.000 2.305 106 D HA -0.058 4.581 4.640 -0.000 0.000 0.206 106 D C 0.336 176.408 176.300 -0.381 0.000 0.974 106 D CA 0.646 54.402 54.000 -0.408 0.000 0.871 106 D CB 0.529 40.987 40.800 -0.570 0.000 0.947 106 D HN -0.079 nan 8.370 nan 0.000 0.516 107 Q N -0.131 119.365 119.800 -0.506 0.000 2.831 107 Q HA 0.201 4.540 4.340 -0.000 0.000 0.366 107 Q C -2.077 173.726 176.000 -0.327 0.000 0.899 107 Q CA -1.466 54.045 55.803 -0.487 0.000 0.987 107 Q CB 1.494 29.716 28.738 -0.860 0.000 1.382 107 Q HN 0.245 nan 8.270 nan 0.000 0.403 108 P HA -0.197 nan 4.420 nan 0.000 0.216 108 P C 1.232 178.466 177.300 -0.110 0.000 1.153 108 P CA 1.552 64.575 63.100 -0.128 0.000 0.858 108 P CB 0.427 32.070 31.700 -0.095 0.000 0.789 109 Q N -0.969 118.762 119.800 -0.116 0.000 2.167 109 Q HA -0.079 4.260 4.340 -0.000 0.000 0.202 109 Q C 2.231 178.173 176.000 -0.097 0.000 0.970 109 Q CA 1.025 56.772 55.803 -0.094 0.000 0.855 109 Q CB -0.593 28.093 28.738 -0.086 0.000 0.911 109 Q HN 0.309 nan 8.270 nan 0.000 0.438 110 L N 0.145 121.294 121.223 -0.124 0.000 2.072 110 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 110 L C 2.256 179.070 176.870 -0.093 0.000 1.079 110 L CA 0.430 55.205 54.840 -0.109 0.000 0.752 110 L CB -0.312 41.693 42.059 -0.091 0.000 0.906 110 L HN 0.270 nan 8.230 nan 0.000 0.436 111 I N 0.528 121.060 120.570 -0.064 0.000 2.163 111 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 111 I C 2.594 178.686 176.117 -0.042 0.000 1.085 111 I CA 1.598 62.886 61.300 -0.020 0.000 1.347 111 I CB -0.839 37.161 38.000 -0.000 0.000 1.044 111 I HN 0.236 nan 8.210 nan 0.000 0.408 112 K N 1.021 121.389 120.400 -0.052 0.000 2.097 112 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 112 K C 2.237 178.809 176.600 -0.047 0.000 1.049 112 K CA 1.323 57.581 56.287 -0.048 0.000 0.933 112 K CB -0.139 32.329 32.500 -0.053 0.000 0.717 112 K HN 0.140 nan 8.250 nan 0.000 0.442 113 R N -0.366 120.098 120.500 -0.059 0.000 2.075 113 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 113 R C 2.400 178.685 176.300 -0.026 0.000 1.126 113 R CA 1.920 57.991 56.100 -0.049 0.000 0.963 113 R CB -0.291 29.970 30.300 -0.066 0.000 0.858 113 R HN 0.283 nan 8.270 nan 0.000 0.435 114 M N -0.412 119.141 119.600 -0.077 0.000 2.082 114 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 114 M C 2.519 178.868 176.300 0.081 0.000 1.069 114 M CA 1.760 57.038 55.300 -0.038 0.000 1.102 114 M CB -0.360 32.112 32.600 -0.213 0.000 1.336 114 M HN 0.107 nan 8.290 nan 0.000 0.404 115 S N 0.068 115.781 115.700 0.021 0.000 2.345 115 S HA -0.157 4.313 4.470 -0.000 0.000 0.220 115 S C 1.445 176.039 174.600 -0.010 0.000 1.031 115 S CA 1.531 59.740 58.200 0.015 0.000 0.996 115 S CB -0.314 62.884 63.200 -0.003 0.000 0.882 115 S HN 0.376 nan 8.310 nan 0.000 0.445 116 D N 1.170 121.558 120.400 -0.021 0.000 2.144 116 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 116 D C 1.339 177.611 176.300 -0.045 0.000 0.984 116 D CA 1.018 54.999 54.000 -0.033 0.000 0.834 116 D CB -0.336 40.445 40.800 -0.032 0.000 0.955 116 D HN 0.593 nan 8.370 nan 0.000 0.465 117 E N -0.524 119.650 120.200 -0.043 0.000 2.359 117 E HA 0.278 4.628 4.350 -0.000 0.000 0.187 117 E C 0.921 177.329 176.600 -0.319 0.000 1.081 117 E CA 0.082 56.418 56.400 -0.107 0.000 0.929 117 E CB 0.152 29.850 29.700 -0.003 0.000 1.086 117 E HN 0.263 nan 8.360 nan 0.000 0.462 118 G N 1.190 109.859 108.800 -0.218 0.000 2.148 118 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 118 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 118 G C -0.060 174.698 174.900 -0.236 0.000 0.981 118 G CA 0.330 45.296 45.100 -0.225 0.000 0.670 118 G HN 0.456 nan 8.290 nan 0.000 0.528 119 H N -0.851 118.276 119.070 0.096 0.000 2.497 119 H HA 0.735 5.291 4.556 -0.000 0.000 0.348 119 H C 0.795 176.210 175.328 0.145 0.000 1.335 119 H CA -0.319 55.831 56.048 0.171 0.000 1.395 119 H CB 0.997 30.955 29.762 0.326 0.000 1.658 119 H HN 0.227 nan 8.280 nan 0.000 0.613 120 I N 1.399 122.158 120.570 0.316 0.000 2.441 120 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 120 I C -0.554 175.664 176.117 0.168 0.000 0.994 120 I CA -0.403 61.011 61.300 0.190 0.000 1.144 120 I CB 1.528 39.606 38.000 0.130 0.000 1.314 120 I HN 0.250 nan 8.210 nan 0.000 0.445 121 I N 4.888 125.531 120.570 0.122 0.000 2.330 121 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 121 I C 0.744 176.864 176.117 0.006 0.000 1.001 121 I CA -0.128 61.219 61.300 0.079 0.000 1.193 121 I CB 1.412 39.474 38.000 0.105 0.000 1.345 121 I HN 0.649 nan 8.210 nan 0.000 0.461 122 G N 4.458 113.122 108.800 -0.227 0.000 2.511 122 G HA2 0.221 4.181 3.960 -0.000 0.000 0.316 122 G HA3 0.221 4.181 3.960 -0.000 0.000 0.316 122 G C -0.684 174.298 174.900 0.136 0.000 1.210 122 G CA -0.491 44.449 45.100 -0.267 0.000 0.969 122 G HN 0.517 nan 8.290 nan 0.000 0.492 123 N N -0.713 118.225 118.700 0.397 0.000 2.419 123 N HA 0.198 4.938 4.740 -0.000 0.000 0.277 123 N C -0.795 174.968 175.510 0.423 0.000 1.006 123 N CA -0.428 52.833 53.050 0.352 0.000 0.923 123 N CB 1.468 40.107 38.487 0.253 0.000 1.140 123 N HN 0.500 nan 8.380 nan 0.000 0.488 124 H N 1.988 121.188 119.070 0.217 0.000 2.512 124 H HA 0.208 4.764 4.556 -0.000 0.000 0.276 124 H C -0.374 175.020 175.328 0.110 0.000 1.126 124 H CA 0.307 56.450 56.048 0.159 0.000 1.060 124 H CB -0.356 29.530 29.762 0.207 0.000 1.646 124 H HN 0.724 nan 8.280 nan 0.000 0.571 125 S N -2.012 113.756 115.700 0.114 0.000 3.377 125 S HA -0.248 4.222 4.470 -0.000 0.000 0.846 125 S C 0.697 175.357 174.600 0.100 0.000 1.142 125 S CA 0.329 58.570 58.200 0.068 0.000 1.051 125 S CB -1.565 61.632 63.200 -0.005 0.000 0.704 125 S HN 0.249 nan 8.310 nan 0.000 0.286 126 F N 2.104 122.038 119.950 -0.026 0.000 2.075 126 F HA 0.072 4.599 4.527 -0.000 0.000 0.297 126 F C 2.288 177.956 175.800 -0.220 0.000 1.113 126 F CA 2.261 60.172 58.000 -0.149 0.000 1.218 126 F CB -0.217 38.610 39.000 -0.288 0.000 0.984 126 F HN 0.853 nan 8.300 nan 0.000 0.472 127 H N -2.261 116.981 119.070 0.286 0.000 2.551 127 H HA 0.112 4.668 4.556 -0.000 0.000 0.271 127 H C 0.279 175.712 175.328 0.175 0.000 0.984 127 H CA 0.727 56.899 56.048 0.207 0.000 1.164 127 H CB -0.193 29.700 29.762 0.218 0.000 1.437 127 H HN 0.244 nan 8.280 nan 0.000 0.550 128 H N -0.113 118.987 119.070 0.051 0.000 2.791 128 H HA -0.106 4.450 4.556 -0.000 0.000 0.302 128 H C -2.413 172.911 175.328 -0.008 0.000 1.198 128 H CA 0.189 56.197 56.048 -0.066 0.000 1.145 128 H CB -0.684 29.022 29.762 -0.094 0.000 1.385 128 H HN 0.403 nan 8.280 nan 0.000 0.409 129 P HA 0.137 nan 4.420 nan 0.000 0.279 129 P C -0.128 177.129 177.300 -0.073 0.000 1.276 129 P CA -0.272 62.834 63.100 0.011 0.000 0.801 129 P CB 0.896 32.637 31.700 0.069 0.000 1.127 130 D N 0.522 120.905 120.400 -0.029 0.000 2.352 130 D HA 0.064 4.704 4.640 -0.000 0.000 0.245 130 D C 1.239 177.546 176.300 0.011 0.000 1.224 130 D CA -0.093 53.894 54.000 -0.021 0.000 0.879 130 D CB 0.011 40.812 40.800 0.001 0.000 1.057 130 D HN 0.185 nan 8.370 nan 0.000 0.491 131 L N 2.911 124.141 121.223 0.010 0.000 2.353 131 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 131 L C 2.267 179.203 176.870 0.111 0.000 1.133 131 L CA 1.355 56.220 54.840 0.041 0.000 0.798 131 L CB -0.531 41.532 42.059 0.006 0.000 0.922 131 L HN 0.507 nan 8.230 nan 0.000 0.445 132 T N -4.990 109.630 114.554 0.110 0.000 3.215 132 T HA -0.035 4.315 4.350 -0.000 0.000 0.254 132 T C 1.307 176.062 174.700 0.091 0.000 1.149 132 T CA 0.804 62.997 62.100 0.154 0.000 1.042 132 T CB -0.414 68.511 68.868 0.094 0.000 0.966 132 T HN 0.406 nan 8.240 nan 0.000 0.534 133 T N -2.059 112.538 114.554 0.072 0.000 3.084 133 T HA 0.388 4.738 4.350 -0.000 0.000 0.270 133 T C 0.241 174.971 174.700 0.050 0.000 1.008 133 T CA -0.724 61.397 62.100 0.034 0.000 0.900 133 T CB 0.252 69.131 68.868 0.019 0.000 1.084 133 T HN 0.056 nan 8.240 nan 0.000 0.538 134 K N 2.773 123.235 120.400 0.104 0.000 2.208 134 K HA 0.521 4.841 4.320 -0.000 0.000 0.247 134 K C 0.080 176.790 176.600 0.184 0.000 0.953 134 K CA -0.414 55.940 56.287 0.111 0.000 0.837 134 K CB 1.827 34.385 32.500 0.096 0.000 1.131 134 K HN 0.405 nan 8.250 nan 0.000 0.431 135 T N -2.115 112.520 114.554 0.135 0.000 2.909 135 T HA 0.355 4.705 4.350 -0.000 0.000 0.286 135 T C 1.461 176.265 174.700 0.173 0.000 1.002 135 T CA -0.215 61.985 62.100 0.166 0.000 1.074 135 T CB 1.482 70.399 68.868 0.083 0.000 0.984 135 T HN 0.490 nan 8.240 nan 0.000 0.495 136 A N 1.835 124.786 122.820 0.218 0.000 1.954 136 A HA -0.258 4.062 4.320 -0.000 0.000 0.222 136 A C 2.102 179.727 177.584 0.067 0.000 1.199 136 A CA 2.358 54.461 52.037 0.110 0.000 0.657 136 A CB -1.200 17.867 19.000 0.112 0.000 0.823 136 A HN 1.034 nan 8.150 nan 0.000 0.463 137 D N -0.977 119.465 120.400 0.070 0.000 2.084 137 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 137 D C 2.138 178.465 176.300 0.044 0.000 0.990 137 D CA 1.792 55.821 54.000 0.049 0.000 0.826 137 D CB -0.228 40.597 40.800 0.042 0.000 0.971 137 D HN 0.690 nan 8.370 nan 0.000 0.453 138 Q N 0.156 119.987 119.800 0.052 0.000 2.020 138 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 138 Q C 2.665 178.695 176.000 0.051 0.000 0.982 138 Q CA 1.011 56.844 55.803 0.050 0.000 0.838 138 Q CB -0.032 28.739 28.738 0.055 0.000 0.899 138 Q HN 0.391 nan 8.270 nan 0.000 0.423 139 I N 0.896 121.494 120.570 0.046 0.000 2.145 139 I HA -0.397 3.772 4.170 -0.000 0.000 0.244 139 I C 2.771 178.892 176.117 0.007 0.000 1.075 139 I CA 1.694 63.002 61.300 0.013 0.000 1.332 139 I CB -0.367 37.619 38.000 -0.024 0.000 1.033 139 I HN 0.380 nan 8.210 nan 0.000 0.410 140 Q N 0.687 120.501 119.800 0.024 0.000 2.096 140 Q HA -0.312 4.028 4.340 -0.000 0.000 0.204 140 Q C 1.808 177.836 176.000 0.047 0.000 0.982 140 Q CA 2.446 58.275 55.803 0.044 0.000 0.850 140 Q CB -0.089 28.678 28.738 0.048 0.000 0.901 140 Q HN 0.465 nan 8.270 nan 0.000 0.422 141 D N -0.259 120.163 120.400 0.037 0.000 2.117 141 D HA -0.177 4.462 4.640 -0.000 0.000 0.198 141 D C 1.738 178.059 176.300 0.036 0.000 0.982 141 D CA 1.156 55.170 54.000 0.024 0.000 0.828 141 D CB 0.020 40.827 40.800 0.012 0.000 0.967 141 D HN 0.230 nan 8.370 nan 0.000 0.464 142 E N -0.043 120.199 120.200 0.069 0.000 2.097 142 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 142 E C 2.332 178.997 176.600 0.109 0.000 1.000 142 E CA 0.787 57.259 56.400 0.120 0.000 0.804 142 E CB -0.222 29.545 29.700 0.111 0.000 0.740 142 E HN 0.465 nan 8.360 nan 0.000 0.454 143 L N 0.018 121.267 121.223 0.043 0.000 2.102 143 L HA -0.083 4.257 4.340 -0.000 0.000 0.202 143 L C 2.394 179.356 176.870 0.154 0.000 1.076 143 L CA 1.114 55.970 54.840 0.026 0.000 0.761 143 L CB -0.480 41.461 42.059 -0.197 0.000 0.921 143 L HN 0.032 nan 8.230 nan 0.000 0.444 144 D N 0.535 121.021 120.400 0.143 0.000 2.149 144 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 144 D C 2.230 178.596 176.300 0.110 0.000 0.990 144 D CA 1.586 55.666 54.000 0.133 0.000 0.839 144 D CB 0.144 40.992 40.800 0.080 0.000 0.948 144 D HN 0.288 nan 8.370 nan 0.000 0.460 145 S N -0.707 115.036 115.700 0.072 0.000 2.383 145 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 145 S C 2.199 176.954 174.600 0.257 0.000 1.030 145 S CA 1.273 59.488 58.200 0.024 0.000 1.002 145 S CB -0.837 62.181 63.200 -0.304 0.000 0.829 145 S HN 0.178 nan 8.310 nan 0.000 0.467 146 V N 3.451 123.573 119.914 0.347 0.000 2.270 146 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 146 V C 2.546 178.783 176.094 0.239 0.000 1.043 146 V CA 2.038 64.536 62.300 0.331 0.000 1.014 146 V CB -1.003 30.974 31.823 0.257 0.000 0.645 146 V HN 0.494 nan 8.190 nan 0.000 0.447 147 N N 0.147 118.975 118.700 0.213 0.000 2.149 147 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 147 N C 1.856 177.473 175.510 0.179 0.000 1.019 147 N CA 1.677 54.839 53.050 0.187 0.000 0.857 147 N CB -0.374 38.211 38.487 0.163 0.000 0.997 147 N HN 0.638 nan 8.380 nan 0.000 0.426 148 E N 1.305 121.593 120.200 0.147 0.000 2.049 148 E HA -0.230 4.119 4.350 -0.000 0.000 0.198 148 E C 1.751 178.454 176.600 0.173 0.000 1.007 148 E CA 1.473 57.946 56.400 0.123 0.000 0.809 148 E CB -0.190 29.554 29.700 0.074 0.000 0.749 148 E HN 0.209 nan 8.360 nan 0.000 0.450 149 E N -0.546 119.764 120.200 0.185 0.000 2.106 149 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 149 E C 1.977 178.663 176.600 0.145 0.000 0.984 149 E CA 1.122 57.626 56.400 0.173 0.000 0.806 149 E CB -0.185 29.647 29.700 0.220 0.000 0.750 149 E HN 0.224 nan 8.360 nan 0.000 0.458 150 V N 0.186 120.195 119.914 0.159 0.000 2.307 150 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 150 V C 2.047 178.214 176.094 0.121 0.000 1.045 150 V CA 1.972 64.348 62.300 0.126 0.000 1.024 150 V CB -0.699 31.208 31.823 0.139 0.000 0.651 150 V HN 0.383 nan 8.190 nan 0.000 0.449 151 Y N 1.104 121.434 120.300 0.051 0.000 2.224 151 Y HA -0.237 4.313 4.550 -0.000 0.000 0.289 151 Y C 2.636 178.552 175.900 0.027 0.000 1.146 151 Y CA 2.140 60.261 58.100 0.035 0.000 1.182 151 Y CB -0.159 38.321 38.460 0.034 0.000 0.983 151 Y HN 0.104 nan 8.280 nan 0.000 0.524 152 K N 0.288 120.803 120.400 0.192 0.000 2.103 152 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 152 K C 1.838 178.436 176.600 -0.004 0.000 1.048 152 K CA 2.075 58.425 56.287 0.106 0.000 0.930 152 K CB -0.348 32.216 32.500 0.106 0.000 0.716 152 K HN 0.464 nan 8.250 nan 0.000 0.444 153 I N 0.059 120.622 120.570 -0.010 0.000 2.339 153 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 153 I C 2.311 178.377 176.117 -0.085 0.000 1.096 153 I CA 1.486 62.763 61.300 -0.040 0.000 1.408 153 I CB -0.187 37.800 38.000 -0.022 0.000 1.092 153 I HN 0.268 nan 8.210 nan 0.000 0.423 154 T N -2.722 111.763 114.554 -0.115 0.000 3.014 154 T HA 0.277 4.627 4.350 -0.000 0.000 0.250 154 T C 1.660 176.201 174.700 -0.266 0.000 1.060 154 T CA 0.505 62.519 62.100 -0.145 0.000 1.040 154 T CB 0.594 69.413 68.868 -0.082 0.000 0.971 154 T HN 0.473 nan 8.240 nan 0.000 0.497 155 G N 1.597 110.073 108.800 -0.541 0.000 2.168 155 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.263 155 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.263 155 G C -0.032 174.462 174.900 -0.677 0.000 0.977 155 G CA 0.727 45.309 45.100 -0.862 0.000 0.659 155 G HN 0.740 nan 8.290 nan 0.000 0.533 156 K N -0.990 119.197 120.400 -0.355 0.000 2.378 156 K HA 0.765 5.085 4.320 -0.000 0.000 0.244 156 K C -0.402 176.283 176.600 0.142 0.000 1.039 156 K CA -0.875 55.392 56.287 -0.033 0.000 0.863 156 K CB 1.870 34.355 32.500 -0.026 0.000 1.326 156 K HN 0.148 nan 8.250 nan 0.000 0.460 157 Q N 1.349 121.236 119.800 0.145 0.000 2.313 157 Q HA 0.149 4.489 4.340 -0.000 0.000 0.255 157 Q C -1.560 174.483 176.000 0.072 0.000 0.944 157 Q CA -0.467 55.418 55.803 0.136 0.000 0.881 157 Q CB 1.570 30.401 28.738 0.156 0.000 1.375 157 Q HN 0.543 nan 8.270 nan 0.000 0.422 158 D N 1.578 122.018 120.400 0.066 0.000 2.398 158 D HA 0.142 4.781 4.640 -0.000 0.000 0.247 158 D C -0.113 176.171 176.300 -0.028 0.000 1.227 158 D CA -0.089 53.942 54.000 0.052 0.000 0.980 158 D CB 0.700 41.564 40.800 0.107 0.000 1.106 158 D HN 0.512 nan 8.370 nan 0.000 0.493 159 N N 0.315 118.972 118.700 -0.071 0.000 2.441 159 N HA 0.011 4.751 4.740 -0.000 0.000 0.251 159 N C -0.334 174.875 175.510 -0.502 0.000 1.242 159 N CA -0.251 52.626 53.050 -0.287 0.000 0.898 159 N CB 0.351 38.643 38.487 -0.324 0.000 1.100 159 N HN 0.158 nan 8.380 nan 0.000 0.443 160 L N 3.494 124.399 121.223 -0.531 0.000 2.485 160 L HA 0.117 4.457 4.340 -0.000 0.000 0.279 160 L C -0.500 176.140 176.870 -0.384 0.000 1.124 160 L CA 0.457 55.007 54.840 -0.484 0.000 0.888 160 L CB -1.316 40.242 42.059 -0.836 0.000 1.217 160 L HN 0.303 nan 8.230 nan 0.000 0.464 161 Y N 3.862 124.316 120.300 0.256 0.000 2.409 161 Y HA 0.681 5.231 4.550 -0.000 0.000 0.343 161 Y C -0.171 176.016 175.900 0.480 0.000 0.973 161 Y CA -1.169 57.124 58.100 0.322 0.000 1.064 161 Y CB 2.015 40.627 38.460 0.253 0.000 1.207 161 Y HN 0.392 nan 8.280 nan 0.000 0.452 162 L N 3.666 125.166 121.223 0.461 0.000 2.386 162 L HA 0.717 5.057 4.340 -0.000 0.000 0.271 162 L C -1.106 175.651 176.870 -0.189 0.000 0.993 162 L CA -0.809 54.136 54.840 0.174 0.000 0.819 162 L CB 1.907 43.915 42.059 -0.085 0.000 1.294 162 L HN 0.707 nan 8.230 nan 0.000 0.414 163 R N 5.268 125.601 120.500 -0.277 0.000 2.371 163 R HA 0.576 4.916 4.340 -0.000 0.000 0.312 163 R C -2.610 173.651 176.300 -0.066 0.000 0.980 163 R CA -1.867 53.922 56.100 -0.520 0.000 0.867 163 R CB 1.499 31.131 30.300 -1.112 0.000 1.163 163 R HN 0.445 nan 8.270 nan 0.000 0.492 164 P HA 0.035 nan 4.420 nan 0.000 0.264 164 P C -2.497 174.837 177.300 0.057 0.000 1.183 164 P CA -0.753 62.354 63.100 0.011 0.000 0.763 164 P CB 0.309 32.073 31.700 0.107 0.000 0.807 165 P HA 0.087 nan 4.420 nan 0.000 0.269 165 P C 0.440 177.629 177.300 -0.185 0.000 1.209 165 P CA 0.182 62.953 63.100 -0.549 0.000 0.776 165 P CB 0.317 31.415 31.700 -1.003 0.000 0.876 166 R N 2.116 122.577 120.500 -0.065 0.000 4.018 166 R HA -0.267 4.072 4.340 -0.000 0.000 0.353 166 R C 1.183 177.614 176.300 0.218 0.000 1.214 166 R CA 0.932 57.082 56.100 0.083 0.000 1.059 166 R CB -2.283 28.037 30.300 0.033 0.000 1.512 166 R HN 0.963 nan 8.270 nan 0.000 0.566 167 G N -0.772 108.231 108.800 0.339 0.000 2.166 167 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 167 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 167 G C 0.150 175.372 174.900 0.537 0.000 0.986 167 G CA 0.375 45.832 45.100 0.594 0.000 0.683 167 G HN 0.268 nan 8.290 nan 0.000 0.527 168 V N 1.089 121.207 119.914 0.341 0.000 2.465 168 V HA 0.788 4.908 4.120 -0.000 0.000 0.279 168 V C 0.307 176.608 176.094 0.346 0.000 1.045 168 V CA 0.123 62.577 62.300 0.256 0.000 0.938 168 V CB 0.608 32.490 31.823 0.099 0.000 0.986 168 V HN 0.735 nan 8.190 nan 0.000 0.467 169 F N 1.887 121.901 119.950 0.107 0.000 2.869 169 F HA 0.964 5.491 4.527 -0.000 0.000 0.325 169 F C -0.289 175.553 175.800 0.069 0.000 1.184 169 F CA -0.942 57.113 58.000 0.091 0.000 0.951 169 F CB 1.528 40.621 39.000 0.156 0.000 1.421 169 F HN 0.494 nan 8.300 nan 0.000 0.501 170 S N -1.491 114.272 115.700 0.104 0.000 2.625 170 S HA 0.323 4.793 4.470 -0.000 0.000 0.271 170 S C 0.139 174.803 174.600 0.106 0.000 1.161 170 S CA -0.206 57.993 58.200 -0.001 0.000 0.820 170 S CB 1.681 64.924 63.200 0.071 0.000 1.137 170 S HN 0.971 nan 8.310 nan 0.000 0.470 171 E N -0.118 120.114 120.200 0.053 0.000 2.118 171 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 171 E C 1.661 178.185 176.600 -0.126 0.000 0.992 171 E CA 1.644 58.017 56.400 -0.045 0.000 0.804 171 E CB -0.346 29.397 29.700 0.073 0.000 0.741 171 E HN 0.684 nan 8.360 nan 0.000 0.458 172 Y N 0.593 120.842 120.300 -0.085 0.000 2.097 172 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 172 Y C 1.998 177.854 175.900 -0.074 0.000 1.152 172 Y CA 1.793 59.855 58.100 -0.062 0.000 1.136 172 Y CB -0.688 37.757 38.460 -0.025 0.000 0.975 172 Y HN -0.086 nan 8.280 nan 0.000 0.498 173 V N 0.898 120.649 119.914 -0.271 0.000 2.287 173 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 173 V C 2.630 178.563 176.094 -0.269 0.000 1.053 173 V CA 2.156 64.254 62.300 -0.337 0.000 1.027 173 V CB -0.889 30.920 31.823 -0.024 0.000 0.646 173 V HN 0.505 nan 8.190 nan 0.000 0.447 174 L N -0.286 120.810 121.223 -0.211 0.000 1.970 174 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 174 L C 2.630 179.292 176.870 -0.346 0.000 1.071 174 L CA 2.309 56.983 54.840 -0.276 0.000 0.751 174 L CB -0.686 41.152 42.059 -0.368 0.000 0.889 174 L HN 0.322 nan 8.230 nan 0.000 0.432 175 K N 0.135 120.184 120.400 -0.586 0.000 2.020 175 K HA -0.296 4.024 4.320 -0.000 0.000 0.212 175 K C 2.094 178.639 176.600 -0.093 0.000 1.050 175 K CA 2.117 58.263 56.287 -0.235 0.000 0.929 175 K CB -0.046 32.383 32.500 -0.118 0.000 0.714 175 K HN 0.068 nan 8.250 nan 0.000 0.443 176 E N 0.064 120.129 120.200 -0.225 0.000 2.077 176 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 176 E C 1.800 178.334 176.600 -0.109 0.000 0.989 176 E CA 2.173 58.450 56.400 -0.204 0.000 0.800 176 E CB -0.304 29.115 29.700 -0.470 0.000 0.746 176 E HN 0.564 nan 8.360 nan 0.000 0.452 177 T N -1.641 112.840 114.554 -0.122 0.000 2.904 177 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 177 T C 1.923 176.685 174.700 0.102 0.000 1.059 177 T CA 1.266 63.355 62.100 -0.019 0.000 1.137 177 T CB -0.225 68.586 68.868 -0.094 0.000 0.879 177 T HN 0.126 nan 8.240 nan 0.000 0.467 178 K N 0.963 121.399 120.400 0.059 0.000 2.148 178 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 178 K C 2.663 179.314 176.600 0.085 0.000 1.050 178 K CA 0.666 57.012 56.287 0.099 0.000 0.942 178 K CB -0.137 32.451 32.500 0.147 0.000 0.724 178 K HN 0.266 nan 8.250 nan 0.000 0.446 179 R N 0.379 120.920 120.500 0.069 0.000 2.148 179 R HA 0.020 4.360 4.340 -0.000 0.000 0.227 179 R C 1.861 178.194 176.300 0.054 0.000 1.103 179 R CA 0.715 56.849 56.100 0.056 0.000 0.983 179 R CB 0.021 30.348 30.300 0.046 0.000 0.874 179 R HN 0.236 nan 8.270 nan 0.000 0.451 180 L N -0.815 120.462 121.223 0.089 0.000 2.599 180 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 180 L C 1.082 177.978 176.870 0.044 0.000 1.141 180 L CA 0.656 55.568 54.840 0.120 0.000 0.877 180 L CB 0.422 42.629 42.059 0.247 0.000 1.009 180 L HN 0.552 nan 8.230 nan 0.000 0.447 181 G N -1.500 107.305 108.800 0.009 0.000 2.176 181 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.232 181 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.232 181 G C -0.058 174.714 174.900 -0.213 0.000 0.986 181 G CA -0.549 44.477 45.100 -0.122 0.000 0.643 181 G HN 0.216 nan 8.290 nan 0.000 0.522 182 Y N 0.252 120.534 120.300 -0.031 0.000 2.299 182 Y HA 0.594 5.144 4.550 -0.000 0.000 0.326 182 Y C 0.727 176.613 175.900 -0.025 0.000 1.164 182 Y CA -0.410 57.667 58.100 -0.038 0.000 1.234 182 Y CB 1.324 39.767 38.460 -0.028 0.000 1.219 182 Y HN 0.124 nan 8.280 nan 0.000 0.497 183 Q N 1.941 121.832 119.800 0.152 0.000 2.360 183 Q HA 0.281 4.621 4.340 -0.000 0.000 0.254 183 Q C -0.946 175.110 176.000 0.092 0.000 0.975 183 Q CA -0.346 55.556 55.803 0.165 0.000 0.912 183 Q CB 0.752 29.672 28.738 0.304 0.000 1.212 183 Q HN 0.640 nan 8.270 nan 0.000 0.452 184 T N 3.825 118.300 114.554 -0.131 0.000 2.761 184 T HA 0.383 4.733 4.350 -0.000 0.000 0.296 184 T C -0.590 173.596 174.700 -0.857 0.000 0.934 184 T CA -0.337 61.489 62.100 -0.458 0.000 1.091 184 T CB 0.442 68.974 68.868 -0.561 0.000 0.896 184 T HN 0.371 nan 8.240 nan 0.000 0.515 185 V N 5.496 124.864 119.914 -0.909 0.000 2.384 185 V HA 0.514 4.634 4.120 -0.000 0.000 0.287 185 V C -0.414 175.040 176.094 -1.066 0.000 1.020 185 V CA -0.711 60.949 62.300 -1.066 0.000 0.850 185 V CB 0.733 32.217 31.823 -0.565 0.000 0.987 185 V HN 0.701 nan 8.190 nan 0.000 0.436 186 F N 2.879 122.375 119.950 -0.758 0.000 2.561 186 F HA 0.826 5.353 4.527 -0.000 0.000 0.312 186 F C 0.207 175.844 175.800 -0.272 0.000 1.105 186 F CA -0.661 56.828 58.000 -0.853 0.000 1.092 186 F CB 0.622 38.391 39.000 -2.053 0.000 1.893 186 F HN 0.615 nan 8.300 nan 0.000 0.555 187 W N -2.036 119.208 121.300 -0.093 0.000 2.988 187 W HA 0.536 5.196 4.660 -0.000 0.000 0.355 187 W C -0.560 176.080 176.519 0.200 0.000 1.233 187 W CA -0.496 56.916 57.345 0.113 0.000 1.176 187 W CB 0.852 30.396 29.460 0.139 0.000 1.477 187 W HN 0.300 nan 8.180 nan 0.000 0.582 188 S N -0.792 115.111 115.700 0.337 0.000 2.787 188 S HA 0.460 4.930 4.470 -0.000 0.000 0.255 188 S C -0.868 173.944 174.600 0.354 0.000 1.051 188 S CA -0.146 58.062 58.200 0.013 0.000 1.124 188 S CB 0.331 63.708 63.200 0.295 0.000 1.104 188 S HN 0.464 nan 8.310 nan 0.000 0.623 189 V N 1.602 121.827 119.914 0.517 0.000 2.612 189 V HA 0.888 5.008 4.120 -0.000 0.000 0.301 189 V C -0.375 175.910 176.094 0.319 0.000 1.059 189 V CA 0.023 62.520 62.300 0.328 0.000 0.886 189 V CB 1.039 32.678 31.823 -0.307 0.000 1.007 189 V HN 0.676 nan 8.190 nan 0.000 0.426 190 A N 4.660 127.710 122.820 0.384 0.000 2.610 190 A HA 1.070 5.390 4.320 -0.000 0.000 0.291 190 A C -1.493 176.237 177.584 0.244 0.000 1.086 190 A CA -0.542 51.595 52.037 0.167 0.000 0.677 190 A CB 2.075 21.153 19.000 0.130 0.000 1.278 190 A HN 1.559 nan 8.150 nan 0.000 0.414 191 F N -2.145 117.788 119.950 -0.029 0.000 2.877 191 F HA 0.627 5.154 4.527 -0.000 0.000 0.319 191 F C -0.907 174.937 175.800 0.073 0.000 1.174 191 F CA -1.273 56.635 58.000 -0.154 0.000 0.903 191 F CB 0.837 39.419 39.000 -0.696 0.000 1.357 191 F HN 0.293 nan 8.300 nan 0.000 0.472 192 V N 2.229 122.239 119.914 0.159 0.000 2.326 192 V HA 0.200 4.320 4.120 -0.000 0.000 0.249 192 V C -0.419 175.585 176.094 -0.149 0.000 1.114 192 V CA 0.139 62.324 62.300 -0.190 0.000 1.028 192 V CB -0.561 31.080 31.823 -0.303 0.000 1.170 192 V HN 0.776 nan 8.190 nan 0.000 0.494 193 D N 3.392 123.660 120.400 -0.220 0.000 2.650 193 D HA 0.022 4.662 4.640 -0.000 0.000 0.265 193 D C 0.504 176.792 176.300 -0.020 0.000 1.339 193 D CA -0.365 53.620 54.000 -0.025 0.000 0.816 193 D CB 0.084 40.892 40.800 0.013 0.000 1.091 193 D HN 0.686 nan 8.370 nan 0.000 0.483 194 W N -0.174 121.032 121.300 -0.157 0.000 2.304 194 W HA 0.419 5.079 4.660 -0.000 0.000 0.326 194 W C -0.355 176.114 176.519 -0.083 0.000 0.920 194 W CA -0.694 56.501 57.345 -0.250 0.000 1.518 194 W CB -0.007 29.054 29.460 -0.666 0.000 1.112 194 W HN -0.221 nan 8.180 nan 0.000 0.528 195 K N 2.277 122.445 120.400 -0.386 0.000 2.231 195 K HA 0.129 4.449 4.320 -0.000 0.000 0.275 195 K C 1.227 177.780 176.600 -0.078 0.000 1.105 195 K CA -0.450 55.668 56.287 -0.281 0.000 0.931 195 K CB 1.123 33.311 32.500 -0.520 0.000 1.296 195 K HN -0.164 nan 8.250 nan 0.000 0.446 196 I N 2.143 122.743 120.570 0.051 0.000 2.361 196 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 196 I C 1.712 177.846 176.117 0.029 0.000 1.133 196 I CA 1.680 63.027 61.300 0.078 0.000 1.413 196 I CB -0.963 37.112 38.000 0.126 0.000 1.073 196 I HN 0.670 nan 8.210 nan 0.000 0.424 197 N N 0.461 119.161 118.700 0.001 0.000 2.467 197 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 197 N C 0.690 176.176 175.510 -0.039 0.000 1.106 197 N CA 0.284 53.327 53.050 -0.012 0.000 0.892 197 N CB -0.068 38.412 38.487 -0.011 0.000 0.969 197 N HN 0.200 nan 8.380 nan 0.000 0.454 198 N N 0.882 119.539 118.700 -0.072 0.000 2.711 198 N HA 0.058 4.798 4.740 -0.000 0.000 0.263 198 N C -1.674 173.761 175.510 -0.125 0.000 1.667 198 N CA -0.424 52.564 53.050 -0.103 0.000 0.785 198 N CB 0.704 39.107 38.487 -0.140 0.000 1.231 198 N HN 0.134 nan 8.380 nan 0.000 0.503 199 Q N 1.645 121.404 119.800 -0.069 0.000 2.402 199 Q HA 0.150 4.490 4.340 -0.000 0.000 0.238 199 Q C 0.704 176.666 176.000 -0.063 0.000 1.126 199 Q CA -0.001 55.772 55.803 -0.050 0.000 0.904 199 Q CB 0.888 29.634 28.738 0.013 0.000 1.357 199 Q HN 0.339 nan 8.270 nan 0.000 0.491 200 K N 1.462 121.786 120.400 -0.127 0.000 2.360 200 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 200 K C 0.833 177.432 176.600 -0.002 0.000 1.046 200 K CA 0.595 56.801 56.287 -0.133 0.000 0.945 200 K CB -0.033 32.224 32.500 -0.405 0.000 0.750 200 K HN 0.849 nan 8.250 nan 0.000 0.464 201 G N 0.916 109.744 108.800 0.046 0.000 2.592 201 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.684 201 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.684 201 G C 0.115 175.091 174.900 0.126 0.000 1.291 201 G CA -0.114 45.027 45.100 0.068 0.000 0.891 201 G HN 0.058 nan 8.290 nan 0.000 0.544 202 K N 0.310 120.761 120.400 0.086 0.000 2.001 202 K HA -0.157 4.163 4.320 -0.000 0.000 0.214 202 K C 2.538 179.226 176.600 0.147 0.000 1.050 202 K CA 2.075 58.422 56.287 0.100 0.000 0.934 202 K CB -0.332 32.194 32.500 0.043 0.000 0.718 202 K HN 0.515 nan 8.250 nan 0.000 0.443 203 K N -0.285 120.183 120.400 0.114 0.000 2.044 203 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 203 K C 2.242 178.943 176.600 0.168 0.000 1.049 203 K CA 1.865 58.229 56.287 0.128 0.000 0.927 203 K CB -0.418 32.128 32.500 0.078 0.000 0.713 203 K HN 0.244 nan 8.250 nan 0.000 0.443 204 Y N 0.765 121.103 120.300 0.064 0.000 2.114 204 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 204 Y C 2.010 177.949 175.900 0.064 0.000 1.165 204 Y CA 1.966 60.100 58.100 0.056 0.000 1.148 204 Y CB -0.469 38.045 38.460 0.090 0.000 0.972 204 Y HN 0.207 nan 8.280 nan 0.000 0.504 205 A N -0.771 122.145 122.820 0.160 0.000 1.872 205 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 205 A C 2.149 179.665 177.584 -0.113 0.000 1.187 205 A CA 1.387 53.459 52.037 0.058 0.000 0.614 205 A CB -1.609 17.623 19.000 0.387 0.000 0.826 205 A HN 0.706 nan 8.150 nan 0.000 0.442 206 Y N 1.433 121.701 120.300 -0.053 0.000 2.097 206 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 206 Y C 1.931 177.757 175.900 -0.123 0.000 1.152 206 Y CA 2.306 60.379 58.100 -0.047 0.000 1.136 206 Y CB -0.313 38.142 38.460 -0.008 0.000 0.975 206 Y HN 0.353 nan 8.280 nan 0.000 0.498 207 D N -0.710 119.635 120.400 -0.092 0.000 2.116 207 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 207 D C 2.163 178.207 176.300 -0.427 0.000 0.998 207 D CA 1.873 55.727 54.000 -0.244 0.000 0.836 207 D CB -0.636 40.051 40.800 -0.189 0.000 0.951 207 D HN 0.532 nan 8.370 nan 0.000 0.449 208 H N -0.090 118.631 119.070 -0.581 0.000 2.352 208 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 208 H C 2.299 177.304 175.328 -0.538 0.000 1.097 208 H CA 0.949 56.573 56.048 -0.707 0.000 1.311 208 H CB -0.165 28.761 29.762 -1.393 0.000 1.377 208 H HN 0.233 nan 8.280 nan 0.000 0.504 209 M N -0.416 118.954 119.600 -0.385 0.000 2.213 209 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 209 M C 2.040 178.294 176.300 -0.078 0.000 1.062 209 M CA 0.950 56.179 55.300 -0.118 0.000 1.105 209 M CB 0.047 32.674 32.600 0.044 0.000 1.385 209 M HN 0.133 nan 8.290 nan 0.000 0.417 210 I N 0.226 120.637 120.570 -0.264 0.000 2.333 210 I HA -0.158 4.012 4.170 -0.000 0.000 0.246 210 I C 2.185 178.324 176.117 0.036 0.000 1.106 210 I CA 1.443 62.632 61.300 -0.186 0.000 1.411 210 I CB -0.987 36.797 38.000 -0.361 0.000 1.082 210 I HN 0.272 nan 8.210 nan 0.000 0.420 211 K N 0.473 120.853 120.400 -0.034 0.000 2.062 211 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 211 K C 1.894 178.504 176.600 0.016 0.000 1.051 211 K CA 0.971 57.261 56.287 0.004 0.000 0.941 211 K CB 0.008 32.432 32.500 -0.127 0.000 0.719 211 K HN 0.365 nan 8.250 nan 0.000 0.440 212 Q N 0.189 120.014 119.800 0.042 0.000 2.444 212 Q HA 0.120 4.460 4.340 -0.000 0.000 0.206 212 Q C -0.037 176.150 176.000 0.311 0.000 0.948 212 Q CA -0.262 55.617 55.803 0.127 0.000 0.946 212 Q CB 0.426 29.214 28.738 0.083 0.000 1.027 212 Q HN 0.185 nan 8.270 nan 0.000 0.513 213 A N 2.836 125.841 122.820 0.308 0.000 2.548 213 A HA 0.070 4.390 4.320 -0.000 0.000 0.247 213 A C -0.126 177.721 177.584 0.438 0.000 1.067 213 A CA 0.298 52.485 52.037 0.251 0.000 0.757 213 A CB -0.184 18.815 19.000 -0.002 0.000 0.996 213 A HN 0.391 nan 8.150 nan 0.000 0.504 214 H N -0.085 119.133 119.070 0.246 0.000 3.042 214 H HA 0.520 5.076 4.556 -0.000 0.000 0.346 214 H C -3.462 172.042 175.328 0.292 0.000 1.294 214 H CA -2.396 53.831 56.048 0.299 0.000 1.141 214 H CB 0.533 30.429 29.762 0.224 0.000 1.872 214 H HN 0.283 nan 8.280 nan 0.000 0.541 215 P HA 0.095 nan 4.420 nan 0.000 0.265 215 P C 0.995 178.384 177.300 0.147 0.000 1.193 215 P CA 2.442 65.654 63.100 0.186 0.000 0.765 215 P CB 0.291 32.062 31.700 0.118 0.000 0.823 216 G N 2.090 110.949 108.800 0.100 0.000 2.168 216 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.263 216 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.263 216 G C 0.474 175.502 174.900 0.215 0.000 0.977 216 G CA 0.005 45.235 45.100 0.216 0.000 0.659 216 G HN 0.845 nan 8.290 nan 0.000 0.533 217 A N -0.196 122.590 122.820 -0.058 0.000 2.511 217 A HA 0.580 4.900 4.320 -0.000 0.000 0.242 217 A C 0.505 178.235 177.584 0.244 0.000 1.069 217 A CA 0.407 52.359 52.037 -0.141 0.000 0.763 217 A CB 0.218 18.878 19.000 -0.566 0.000 1.001 217 A HN 0.827 nan 8.150 nan 0.000 0.498 218 I N 3.312 124.088 120.570 0.343 0.000 2.359 218 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 218 I C -1.004 175.380 176.117 0.445 0.000 1.018 218 I CA -0.430 61.094 61.300 0.373 0.000 1.173 218 I CB 0.674 38.838 38.000 0.274 0.000 1.326 218 I HN 0.553 nan 8.210 nan 0.000 0.462 219 Y N 6.243 126.588 120.300 0.074 0.000 2.319 219 Y HA 0.327 4.877 4.550 -0.000 0.000 0.328 219 Y C 0.090 175.918 175.900 -0.121 0.000 1.133 219 Y CA -0.705 57.405 58.100 0.017 0.000 1.265 219 Y CB 1.020 39.447 38.460 -0.055 0.000 1.218 219 Y HN 0.405 nan 8.280 nan 0.000 0.508 220 L N 5.937 127.115 121.223 -0.076 0.000 2.295 220 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 220 L C -1.569 174.999 176.870 -0.503 0.000 1.018 220 L CA -0.262 54.347 54.840 -0.386 0.000 0.841 220 L CB 0.235 41.878 42.059 -0.693 0.000 1.218 220 L HN 0.545 nan 8.230 nan 0.000 0.424 221 L N 3.415 124.289 121.223 -0.582 0.000 2.319 221 L HA 0.596 4.936 4.340 -0.000 0.000 0.267 221 L C -0.942 175.668 176.870 -0.434 0.000 1.011 221 L CA -0.962 53.606 54.840 -0.452 0.000 0.818 221 L CB 2.127 44.028 42.059 -0.265 0.000 1.316 221 L HN 0.570 nan 8.230 nan 0.000 0.432 222 H N -1.442 117.626 119.070 -0.003 0.000 2.710 222 H HA 0.438 4.994 4.556 -0.000 0.000 0.361 222 H C -0.062 175.358 175.328 0.153 0.000 1.175 222 H CA -0.392 55.694 56.048 0.063 0.000 1.206 222 H CB 1.931 31.719 29.762 0.044 0.000 1.750 222 H HN 0.607 nan 8.280 nan 0.000 0.553 223 T N -1.609 113.090 114.554 0.241 0.000 3.288 223 T HA 0.119 4.469 4.350 -0.000 0.000 0.293 223 T C 0.891 175.753 174.700 0.271 0.000 1.008 223 T CA 0.235 62.468 62.100 0.223 0.000 0.929 223 T CB -0.643 68.315 68.868 0.150 0.000 1.152 223 T HN 0.379 nan 8.240 nan 0.000 0.517 224 V N -2.662 117.390 119.914 0.231 0.000 3.307 224 V HA 0.407 4.527 4.120 -0.000 0.000 0.253 224 V C 1.031 177.354 176.094 0.383 0.000 1.149 224 V CA -0.173 62.284 62.300 0.261 0.000 1.112 224 V CB -0.168 31.693 31.823 0.062 0.000 0.777 224 V HN 0.355 nan 8.190 nan 0.000 0.464 225 S N 1.125 116.966 115.700 0.235 0.000 2.584 225 S HA 0.414 4.883 4.470 -0.000 0.000 0.273 225 S C 0.292 174.817 174.600 -0.125 0.000 1.311 225 S CA -0.582 57.694 58.200 0.126 0.000 1.034 225 S CB 0.662 63.917 63.200 0.093 0.000 0.939 225 S HN 0.687 nan 8.310 nan 0.000 0.513 226 R N 2.343 122.786 120.500 -0.096 0.000 2.523 226 R HA -0.074 4.266 4.340 -0.000 0.000 0.281 226 R C -0.326 175.804 176.300 -0.283 0.000 0.969 226 R CA 0.827 56.763 56.100 -0.273 0.000 1.093 226 R CB -0.186 30.099 30.300 -0.024 0.000 0.917 226 R HN 0.745 nan 8.270 nan 0.000 0.408 227 D N 1.234 121.387 120.400 -0.412 0.000 3.077 227 D HA -0.284 4.356 4.640 -0.000 0.000 0.217 227 D C 0.888 177.124 176.300 -0.107 0.000 1.162 227 D CA 1.520 55.403 54.000 -0.194 0.000 0.943 227 D CB -1.085 39.681 40.800 -0.057 0.000 1.122 227 D HN 0.889 nan 8.370 nan 0.000 0.413 228 N N 0.421 119.028 118.700 -0.154 0.000 2.149 228 N HA -0.193 4.546 4.740 -0.000 0.000 0.188 228 N C 1.807 177.363 175.510 0.077 0.000 1.019 228 N CA 1.736 54.805 53.050 0.031 0.000 0.857 228 N CB -0.348 38.185 38.487 0.077 0.000 0.997 228 N HN 0.347 nan 8.380 nan 0.000 0.426 229 A N 1.206 124.042 122.820 0.026 0.000 1.877 229 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 229 A C 2.151 179.787 177.584 0.086 0.000 1.186 229 A CA 1.581 53.667 52.037 0.082 0.000 0.620 229 A CB -0.569 18.481 19.000 0.083 0.000 0.822 229 A HN 0.341 nan 8.150 nan 0.000 0.443 230 E N 0.209 120.442 120.200 0.055 0.000 2.058 230 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 230 E C 2.265 178.924 176.600 0.098 0.000 0.997 230 E CA 1.444 57.882 56.400 0.063 0.000 0.801 230 E CB -0.562 29.157 29.700 0.031 0.000 0.746 230 E HN 0.568 nan 8.360 nan 0.000 0.450 231 A N 0.761 123.653 122.820 0.120 0.000 1.892 231 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 231 A C 2.202 179.924 177.584 0.230 0.000 1.188 231 A CA 1.672 53.831 52.037 0.205 0.000 0.631 231 A CB -0.816 18.318 19.000 0.224 0.000 0.822 231 A HN 0.288 nan 8.150 nan 0.000 0.447 232 L N 0.137 121.470 121.223 0.182 0.000 2.046 232 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 232 L C 1.979 178.887 176.870 0.064 0.000 1.077 232 L CA 2.742 57.668 54.840 0.143 0.000 0.747 232 L CB -0.694 41.467 42.059 0.170 0.000 0.896 232 L HN 0.473 nan 8.230 nan 0.000 0.432 233 D N -0.366 120.094 120.400 0.101 0.000 2.087 233 D HA -0.232 4.408 4.640 -0.000 0.000 0.192 233 D C 1.713 178.069 176.300 0.095 0.000 0.993 233 D CA 1.761 55.837 54.000 0.126 0.000 0.828 233 D CB -0.109 40.792 40.800 0.168 0.000 0.968 233 D HN 0.421 nan 8.370 nan 0.000 0.448 234 D N -0.064 120.424 120.400 0.146 0.000 2.144 234 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 234 D C 1.948 178.428 176.300 0.299 0.000 0.984 234 D CA 1.342 55.459 54.000 0.194 0.000 0.834 234 D CB -0.445 40.424 40.800 0.116 0.000 0.955 234 D HN 0.312 nan 8.370 nan 0.000 0.465 235 A N 0.774 123.758 122.820 0.273 0.000 1.933 235 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 235 A C 2.366 179.946 177.584 -0.006 0.000 1.175 235 A CA 0.868 52.956 52.037 0.086 0.000 0.628 235 A CB -0.613 18.400 19.000 0.023 0.000 0.814 235 A HN 0.191 nan 8.150 nan 0.000 0.444 236 I N -0.775 119.678 120.570 -0.195 0.000 2.286 236 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 236 I C 2.552 178.506 176.117 -0.272 0.000 1.104 236 I CA 1.552 62.564 61.300 -0.480 0.000 1.397 236 I CB -0.710 36.653 38.000 -1.062 0.000 1.072 236 I HN 0.236 nan 8.210 nan 0.000 0.417 237 T N 0.486 114.929 114.554 -0.186 0.000 2.652 237 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 237 T C 1.450 176.209 174.700 0.098 0.000 1.039 237 T CA 1.855 63.990 62.100 0.059 0.000 1.153 237 T CB -0.301 68.661 68.868 0.156 0.000 0.863 237 T HN 0.303 nan 8.240 nan 0.000 0.428 238 D N 0.790 121.265 120.400 0.125 0.000 2.162 238 D HA 0.080 4.720 4.640 -0.000 0.000 0.203 238 D C 2.142 178.523 176.300 0.135 0.000 0.967 238 D CA 0.466 54.552 54.000 0.144 0.000 0.840 238 D CB -0.437 40.489 40.800 0.211 0.000 0.972 238 D HN 0.283 nan 8.370 nan 0.000 0.482 239 L N 0.517 121.824 121.223 0.140 0.000 2.083 239 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 239 L C 2.294 179.331 176.870 0.277 0.000 1.083 239 L CA 1.115 56.066 54.840 0.186 0.000 0.752 239 L CB -0.196 41.942 42.059 0.132 0.000 0.899 239 L HN -0.028 nan 8.230 nan 0.000 0.433 240 K N -0.095 120.465 120.400 0.268 0.000 2.057 240 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 240 K C 2.132 178.814 176.600 0.136 0.000 1.049 240 K CA 1.202 57.625 56.287 0.227 0.000 0.931 240 K CB 0.000 32.617 32.500 0.195 0.000 0.714 240 K HN 0.006 nan 8.250 nan 0.000 0.440 241 K N 1.188 121.658 120.400 0.117 0.000 2.152 241 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 241 K C 1.769 178.402 176.600 0.056 0.000 1.048 241 K CA 1.339 57.673 56.287 0.078 0.000 0.933 241 K CB -0.092 32.455 32.500 0.077 0.000 0.721 241 K HN 0.241 nan 8.250 nan 0.000 0.447 242 Q N -1.019 118.830 119.800 0.081 0.000 2.482 242 Q HA 0.093 4.433 4.340 -0.000 0.000 0.209 242 Q C 0.530 176.492 176.000 -0.064 0.000 0.961 242 Q CA 0.662 56.485 55.803 0.034 0.000 0.945 242 Q CB 0.370 29.171 28.738 0.105 0.000 1.012 242 Q HN 0.486 nan 8.270 nan 0.000 0.515 243 G N -0.081 108.697 108.800 -0.037 0.000 2.144 243 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 243 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 243 G C -0.461 174.321 174.900 -0.196 0.000 0.988 243 G CA -0.526 44.501 45.100 -0.122 0.000 0.659 243 G HN 0.255 nan 8.290 nan 0.000 0.522 244 Y N 0.929 121.161 120.300 -0.113 0.000 2.301 244 Y HA 0.611 5.161 4.550 -0.000 0.000 0.325 244 Y C 1.066 176.835 175.900 -0.219 0.000 1.203 244 Y CA 0.322 58.279 58.100 -0.239 0.000 1.255 244 Y CB 1.654 39.883 38.460 -0.385 0.000 1.232 244 Y HN 0.039 nan 8.280 nan 0.000 0.501 245 T N 4.303 118.780 114.554 -0.127 0.000 2.829 245 T HA 0.454 4.804 4.350 -0.000 0.000 0.280 245 T C -1.193 173.328 174.700 -0.298 0.000 0.999 245 T CA -0.606 61.441 62.100 -0.088 0.000 0.983 245 T CB 0.245 69.073 68.868 -0.067 0.000 0.968 245 T HN 0.192 nan 8.240 nan 0.000 0.446 246 F N 3.143 123.017 119.950 -0.127 0.000 2.405 246 F HA 0.510 5.037 4.527 -0.000 0.000 0.355 246 F C 0.876 176.583 175.800 -0.156 0.000 1.121 246 F CA -0.675 57.208 58.000 -0.194 0.000 1.112 246 F CB 0.995 39.906 39.000 -0.149 0.000 1.126 246 F HN 0.212 nan 8.300 nan 0.000 0.481 247 K N 1.052 121.370 120.400 -0.137 0.000 2.352 247 K HA 0.657 4.977 4.320 -0.000 0.000 0.240 247 K C -0.291 176.387 176.600 0.129 0.000 1.017 247 K CA -1.034 55.242 56.287 -0.020 0.000 0.851 247 K CB 2.040 34.510 32.500 -0.051 0.000 1.261 247 K HN 0.610 nan 8.250 nan 0.000 0.451 248 S N -0.115 115.701 115.700 0.194 0.000 2.713 248 S HA 0.269 4.739 4.470 -0.000 0.000 0.277 248 S C 1.175 175.904 174.600 0.215 0.000 1.168 248 S CA -0.680 57.637 58.200 0.195 0.000 0.994 248 S CB 0.445 63.722 63.200 0.129 0.000 1.054 248 S HN 0.469 nan 8.310 nan 0.000 0.555 249 I N 0.985 121.586 120.570 0.053 0.000 2.546 249 I HA -0.058 4.112 4.170 -0.000 0.000 0.255 249 I C 1.683 177.754 176.117 -0.076 0.000 1.163 249 I CA 1.030 62.259 61.300 -0.117 0.000 1.457 249 I CB -1.420 36.356 38.000 -0.374 0.000 1.092 249 I HN 0.673 nan 8.210 nan 0.000 0.434 250 D N 1.045 121.474 120.400 0.048 0.000 2.117 250 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 250 D C 1.693 178.090 176.300 0.162 0.000 0.982 250 D CA 1.096 55.203 54.000 0.179 0.000 0.828 250 D CB -0.039 40.865 40.800 0.173 0.000 0.967 250 D HN 0.258 nan 8.370 nan 0.000 0.464 251 D N 0.727 121.210 120.400 0.139 0.000 2.104 251 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 251 D C 2.272 178.663 176.300 0.153 0.000 0.994 251 D CA 0.298 54.395 54.000 0.163 0.000 0.830 251 D CB -0.448 40.454 40.800 0.170 0.000 0.959 251 D HN 0.202 nan 8.370 nan 0.000 0.452 252 L N 0.078 121.349 121.223 0.080 0.000 2.012 252 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 252 L C 2.303 179.070 176.870 -0.172 0.000 1.073 252 L CA 1.133 55.887 54.840 -0.144 0.000 0.748 252 L CB -0.072 41.644 42.059 -0.571 0.000 0.891 252 L HN -0.008 nan 8.230 nan 0.000 0.431 253 M N -1.472 118.082 119.600 -0.077 0.000 2.132 253 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 253 M C 2.260 178.582 176.300 0.037 0.000 1.065 253 M CA 1.687 56.974 55.300 -0.023 0.000 1.122 253 M CB -1.064 31.640 32.600 0.173 0.000 1.365 253 M HN 0.289 nan 8.290 nan 0.000 0.411 254 F N 1.511 121.457 119.950 -0.007 0.000 2.206 254 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 254 F C 2.214 178.004 175.800 -0.018 0.000 1.090 254 F CA 1.357 59.356 58.000 -0.001 0.000 1.323 254 F CB -0.061 38.950 39.000 0.019 0.000 1.028 254 F HN 0.223 nan 8.300 nan 0.000 0.492 255 E N 0.402 120.661 120.200 0.098 0.000 2.110 255 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 255 E C 1.980 178.526 176.600 -0.090 0.000 0.988 255 E CA 1.557 57.970 56.400 0.022 0.000 0.804 255 E CB -0.258 29.483 29.700 0.068 0.000 0.745 255 E HN 0.545 nan 8.360 nan 0.000 0.458 256 K N 0.862 121.186 120.400 -0.128 0.000 2.305 256 K HA -0.053 4.267 4.320 -0.000 0.000 0.199 256 K C 1.874 178.371 176.600 -0.171 0.000 1.047 256 K CA 0.924 57.121 56.287 -0.150 0.000 0.976 256 K CB 0.194 32.581 32.500 -0.188 0.000 0.765 256 K HN -0.134 nan 8.250 nan 0.000 0.474 257 E N 1.170 121.235 120.200 -0.226 0.000 2.347 257 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 257 E C 1.804 178.215 176.600 -0.315 0.000 1.008 257 E CA 0.829 57.071 56.400 -0.264 0.000 0.852 257 E CB -0.060 29.441 29.700 -0.332 0.000 0.783 257 E HN 0.402 nan 8.360 nan 0.000 0.505 258 M N -0.713 118.688 119.600 -0.332 0.000 2.123 258 M HA 0.049 4.529 4.480 -0.000 0.000 0.263 258 M C 1.065 177.276 176.300 -0.148 0.000 1.069 258 M CA 1.844 56.985 55.300 -0.266 0.000 1.133 258 M CB 0.187 32.672 32.600 -0.191 0.000 1.356 258 M HN 0.094 nan 8.290 nan 0.000 0.415 259 R N 0.000 120.429 120.500 -0.118 0.000 2.786 259 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 259 R CA 0.000 nan 56.100 nan 0.000 0.921 259 R CB 0.000 nan 30.300 nan 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535