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 3g3c_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGD DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIELL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.613 177.584 0.048 0.000 1.274 2 A CA 0.000 52.068 52.037 0.052 0.000 0.836 2 A CB 0.000 19.047 19.000 0.078 0.000 0.831 3 V N 3.555 123.490 119.914 0.034 0.000 2.275 3 V HA 0.440 4.559 4.120 -0.003 0.000 0.272 3 V C -0.039 176.078 176.094 0.038 0.000 1.028 3 V CA -0.316 61.999 62.300 0.024 0.000 0.810 3 V CB 0.605 32.430 31.823 0.002 0.000 1.043 3 V HN 0.774 nan 8.190 nan 0.000 0.453 4 L N 4.129 125.384 121.223 0.053 0.000 2.399 4 L HA 0.601 4.939 4.340 -0.003 0.000 0.265 4 L C 0.046 176.957 176.870 0.067 0.000 1.089 4 L CA 0.127 55.010 54.840 0.071 0.000 0.802 4 L CB 1.437 43.559 42.059 0.104 0.000 1.180 4 L HN 0.572 nan 8.230 nan 0.000 0.454 5 K N 2.924 123.381 120.400 0.096 0.000 2.507 5 K HA 0.624 4.942 4.320 -0.003 0.000 0.252 5 K C -1.770 174.919 176.600 0.149 0.000 0.943 5 K CA -0.489 55.874 56.287 0.127 0.000 0.808 5 K CB 1.099 33.696 32.500 0.161 0.000 1.142 5 K HN 0.431 nan 8.250 nan 0.000 0.426 6 I N 5.100 125.737 120.570 0.113 0.000 2.465 6 I HA 0.374 4.542 4.170 -0.003 0.000 0.291 6 I C -0.538 175.740 176.117 0.269 0.000 1.014 6 I CA -0.728 60.699 61.300 0.212 0.000 1.093 6 I CB 1.607 39.762 38.000 0.258 0.000 1.267 6 I HN 0.411 nan 8.210 nan 0.000 0.431 7 I N 3.965 124.741 120.570 0.344 0.000 2.412 7 I HA 0.431 4.599 4.170 -0.003 0.000 0.296 7 I C 0.132 176.484 176.117 0.393 0.000 0.987 7 I CA -0.328 61.182 61.300 0.350 0.000 1.180 7 I CB 1.631 39.847 38.000 0.360 0.000 1.340 7 I HN 0.538 nan 8.210 nan 0.000 0.455 8 S N 6.090 121.978 115.700 0.313 0.000 2.503 8 S HA 0.725 5.193 4.470 -0.003 0.000 0.301 8 S C -1.881 172.874 174.600 0.260 0.000 1.087 8 S CA -0.332 57.975 58.200 0.179 0.000 1.042 8 S CB 1.312 64.427 63.200 -0.143 0.000 1.043 8 S HN 0.511 nan 8.310 nan 0.000 0.489 9 W N 5.187 126.489 121.300 0.004 0.000 3.544 9 W HA 0.357 5.016 4.660 -0.002 0.000 0.326 9 W C -1.474 174.969 176.519 -0.127 0.000 1.137 9 W CA -0.978 56.346 57.345 -0.034 0.000 1.252 9 W CB 0.869 30.328 29.460 -0.002 0.000 1.302 9 W HN 0.673 nan 8.180 nan 0.000 0.467 10 N N 4.259 122.932 118.700 -0.045 0.000 2.415 10 N HA 0.103 4.842 4.740 -0.003 0.000 0.250 10 N C 0.938 176.054 175.510 -0.657 0.000 1.127 10 N CA 0.341 53.106 53.050 -0.475 0.000 0.945 10 N CB 1.199 39.125 38.487 -0.935 0.000 1.196 10 N HN 0.409 nan 8.380 nan 0.000 0.499 11 V N 1.423 120.835 119.914 -0.837 0.000 3.129 11 V HA 0.013 4.131 4.120 -0.003 0.000 0.259 11 V C 0.916 176.691 176.094 -0.532 0.000 1.116 11 V CA 0.498 62.172 62.300 -1.044 0.000 1.127 11 V CB -1.133 30.078 31.823 -1.020 0.000 0.742 11 V HN 0.816 nan 8.190 nan 0.000 0.474 12 N N 1.327 119.803 118.700 -0.373 0.000 2.727 12 N HA -0.023 4.716 4.740 -0.003 0.000 0.251 12 N C 0.211 175.615 175.510 -0.178 0.000 1.040 12 N CA 1.421 54.356 53.050 -0.192 0.000 0.712 12 N CB -1.420 37.072 38.487 0.009 0.000 0.912 12 N HN 1.979 nan 8.380 nan 0.000 0.545 13 G N -0.372 108.281 108.800 -0.246 0.000 3.224 13 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.684 13 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.684 13 G C 0.430 175.180 174.900 -0.251 0.000 1.180 13 G CA -0.111 44.869 45.100 -0.201 0.000 1.099 13 G HN 0.601 nan 8.290 nan 0.000 0.476 14 L N 2.682 123.746 121.223 -0.265 0.000 2.056 14 L HA 0.133 4.471 4.340 -0.003 0.000 0.207 14 L C 2.767 179.516 176.870 -0.203 0.000 1.078 14 L CA 2.466 57.116 54.840 -0.317 0.000 0.749 14 L CB -0.480 41.420 42.059 -0.264 0.000 0.901 14 L HN 0.676 nan 8.230 nan 0.000 0.433 15 R N -0.771 119.647 120.500 -0.138 0.000 2.096 15 R HA -0.126 4.212 4.340 -0.003 0.000 0.235 15 R C 2.230 178.533 176.300 0.004 0.000 1.127 15 R CA 1.238 57.303 56.100 -0.059 0.000 0.968 15 R CB -0.548 29.709 30.300 -0.071 0.000 0.861 15 R HN 0.532 nan 8.270 nan 0.000 0.440 16 A N 0.800 123.590 122.820 -0.051 0.000 1.858 16 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 16 A C 2.349 179.924 177.584 -0.015 0.000 1.190 16 A CA 1.826 53.843 52.037 -0.033 0.000 0.617 16 A CB -0.783 18.182 19.000 -0.057 0.000 0.827 16 A HN 0.240 nan 8.150 nan 0.000 0.443 17 V N -2.531 117.338 119.914 -0.075 0.000 2.515 17 V HA -0.268 3.850 4.120 -0.003 0.000 0.250 17 V C 2.332 178.501 176.094 0.124 0.000 1.058 17 V CA 2.413 64.694 62.300 -0.032 0.000 1.064 17 V CB -1.455 30.227 31.823 -0.235 0.000 0.675 17 V HN 0.741 nan 8.190 nan 0.000 0.461 18 H N 1.624 120.708 119.070 0.023 0.000 2.319 18 H HA -0.156 4.398 4.556 -0.003 0.000 0.297 18 H C 2.438 177.838 175.328 0.120 0.000 1.097 18 H CA 2.483 58.613 56.048 0.137 0.000 1.285 18 H CB 0.029 29.835 29.762 0.073 0.000 1.368 18 H HN 0.381 nan 8.280 nan 0.000 0.495 19 R N 0.410 120.940 120.500 0.050 0.000 2.285 19 R HA -0.026 4.312 4.340 -0.003 0.000 0.213 19 R C 1.521 177.817 176.300 -0.007 0.000 1.068 19 R CA 0.712 56.809 56.100 -0.005 0.000 1.004 19 R CB 0.144 30.470 30.300 0.043 0.000 0.873 19 R HN 0.332 nan 8.270 nan 0.000 0.467 20 K N -0.136 120.282 120.400 0.030 0.000 2.437 20 K HA 0.128 4.446 4.320 -0.003 0.000 0.205 20 K C 0.280 176.929 176.600 0.083 0.000 1.026 20 K CA 0.377 56.696 56.287 0.053 0.000 1.153 20 K CB 1.243 33.787 32.500 0.073 0.000 0.863 20 K HN 0.251 nan 8.250 nan 0.000 0.502 21 G N 2.115 110.948 108.800 0.056 0.000 2.291 21 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.271 21 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.271 21 G C 0.223 175.251 174.900 0.212 0.000 1.099 21 G CA -0.008 45.141 45.100 0.083 0.000 0.919 21 G HN 0.448 nan 8.290 nan 0.000 0.496 22 F N 0.132 120.157 119.950 0.124 0.000 2.113 22 F HA 0.099 4.624 4.527 -0.002 0.000 0.297 22 F C 2.331 178.359 175.800 0.380 0.000 1.103 22 F CA 1.949 60.105 58.000 0.258 0.000 1.248 22 F CB -0.175 38.933 39.000 0.180 0.000 0.999 22 F HN 0.239 nan 8.300 nan 0.000 0.475 23 L N 0.292 121.604 121.223 0.148 0.000 2.127 23 L HA -0.238 4.100 4.340 -0.003 0.000 0.211 23 L C 2.578 179.474 176.870 0.043 0.000 1.089 23 L CA 1.609 56.489 54.840 0.066 0.000 0.757 23 L CB -0.678 41.516 42.059 0.225 0.000 0.899 23 L HN 0.181 nan 8.230 nan 0.000 0.434 24 K N -0.721 119.731 120.400 0.087 0.000 2.097 24 K HA -0.242 4.077 4.320 -0.003 0.000 0.205 24 K C 2.000 178.658 176.600 0.097 0.000 1.050 24 K CA 1.634 57.968 56.287 0.077 0.000 0.938 24 K CB -0.220 32.332 32.500 0.087 0.000 0.718 24 K HN 0.321 nan 8.250 nan 0.000 0.442 25 W N 0.439 121.719 121.300 -0.033 0.000 2.388 25 W HA -0.152 4.506 4.660 -0.002 0.000 0.294 25 W C 1.541 178.054 176.519 -0.010 0.000 1.212 25 W CA 0.979 58.315 57.345 -0.015 0.000 1.271 25 W CB -0.336 29.136 29.460 0.019 0.000 1.126 25 W HN 0.033 nan 8.180 nan 0.000 0.535 26 F N 0.293 120.036 119.950 -0.345 0.000 2.134 26 F HA -0.277 4.248 4.527 -0.003 0.000 0.299 26 F C 2.117 177.641 175.800 -0.460 0.000 1.097 26 F CA 1.337 58.962 58.000 -0.624 0.000 1.264 26 F CB -0.172 38.425 39.000 -0.672 0.000 1.001 26 F HN -0.138 nan 8.300 nan 0.000 0.479 27 M N 0.746 120.180 119.600 -0.278 0.000 2.213 27 M HA -0.197 4.282 4.480 -0.003 0.000 0.263 27 M C 1.813 177.982 176.300 -0.217 0.000 1.062 27 M CA 1.466 56.614 55.300 -0.255 0.000 1.105 27 M CB -0.725 31.789 32.600 -0.143 0.000 1.385 27 M HN 0.066 nan 8.290 nan 0.000 0.417 28 E N -0.081 119.986 120.200 -0.221 0.000 2.118 28 E HA -0.115 4.233 4.350 -0.003 0.000 0.195 28 E C 0.382 176.833 176.600 -0.247 0.000 0.992 28 E CA 0.941 57.224 56.400 -0.195 0.000 0.804 28 E CB 0.207 29.809 29.700 -0.163 0.000 0.741 28 E HN 0.376 nan 8.360 nan 0.000 0.458 29 E N -0.240 119.713 120.200 -0.413 0.000 2.280 29 E HA 0.083 4.431 4.350 -0.003 0.000 0.261 29 E C 0.042 176.536 176.600 -0.176 0.000 1.088 29 E CA -0.173 56.032 56.400 -0.325 0.000 0.915 29 E CB 1.222 30.591 29.700 -0.551 0.000 1.141 29 E HN -0.036 nan 8.360 nan 0.000 0.433 30 K N 0.866 121.229 120.400 -0.062 0.000 2.397 30 K HA 0.133 4.451 4.320 -0.003 0.000 0.202 30 K C -2.006 174.654 176.600 0.100 0.000 1.022 30 K CA -1.065 55.223 56.287 0.002 0.000 1.141 30 K CB -0.119 32.388 32.500 0.011 0.000 0.857 30 K HN 0.182 nan 8.250 nan 0.000 0.514 31 P HA 0.035 nan 4.420 nan 0.000 0.264 31 P C -0.716 176.804 177.300 0.367 0.000 1.193 31 P CA 0.370 63.625 63.100 0.259 0.000 0.763 31 P CB 1.088 32.969 31.700 0.303 0.000 0.810 32 D N 1.914 122.477 120.400 0.273 0.000 2.194 32 D HA 0.051 4.690 4.640 -0.003 0.000 0.204 32 D C 0.431 176.936 176.300 0.340 0.000 0.964 32 D CA 1.283 55.429 54.000 0.244 0.000 0.846 32 D CB -0.049 40.836 40.800 0.142 0.000 0.962 32 D HN 0.379 nan 8.370 nan 0.000 0.490 33 I N 0.564 121.339 120.570 0.341 0.000 2.619 33 I HA 0.247 4.416 4.170 -0.003 0.000 0.292 33 I C -1.212 175.143 176.117 0.397 0.000 1.100 33 I CA -0.636 60.892 61.300 0.379 0.000 1.043 33 I CB 2.935 41.085 38.000 0.250 0.000 1.239 33 I HN -0.191 nan 8.210 nan 0.000 0.420 34 L N 5.412 126.889 121.223 0.422 0.000 2.319 34 L HA 0.530 4.869 4.340 -0.003 0.000 0.281 34 L C -1.196 175.867 176.870 0.321 0.000 1.005 34 L CA -0.422 54.631 54.840 0.356 0.000 0.828 34 L CB 1.231 43.420 42.059 0.216 0.000 1.227 34 L HN 0.716 nan 8.230 nan 0.000 0.415 35 C N 5.811 125.284 119.300 0.290 0.000 2.285 35 C HA 0.523 4.981 4.460 -0.003 0.000 0.335 35 C C 0.256 175.342 174.990 0.160 0.000 1.267 35 C CA -0.592 58.548 59.018 0.203 0.000 1.762 35 C CB 0.443 28.297 27.740 0.189 0.000 2.365 35 C HN 0.574 nan 8.230 nan 0.000 0.527 36 L N 3.936 125.201 121.223 0.070 0.000 2.346 36 L HA 0.544 4.882 4.340 -0.003 0.000 0.276 36 L C -0.487 176.310 176.870 -0.122 0.000 1.006 36 L CA -0.421 54.404 54.840 -0.025 0.000 0.817 36 L CB 1.437 43.456 42.059 -0.065 0.000 1.272 36 L HN 0.583 nan 8.230 nan 0.000 0.421 37 Q N 0.970 120.638 119.800 -0.221 0.000 2.345 37 Q HA 0.383 4.722 4.340 -0.003 0.000 0.268 37 Q C -0.669 175.011 176.000 -0.533 0.000 1.054 37 Q CA -0.727 54.865 55.803 -0.352 0.000 0.835 37 Q CB 1.765 30.289 28.738 -0.357 0.000 1.339 37 Q HN 0.495 nan 8.270 nan 0.000 0.447 38 E N 0.900 120.700 120.200 -0.665 0.000 2.287 38 E HA -0.224 4.124 4.350 -0.003 0.000 0.229 38 E C 0.124 176.470 176.600 -0.422 0.000 1.194 38 E CA 0.325 56.316 56.400 -0.681 0.000 0.704 38 E CB -0.944 28.236 29.700 -0.867 0.000 1.216 38 E HN 0.739 nan 8.360 nan 0.000 0.381 39 I N -2.124 118.258 120.570 -0.313 0.000 2.546 39 I HA -0.020 4.149 4.170 -0.003 0.000 0.255 39 I C 0.963 176.961 176.117 -0.199 0.000 1.163 39 I CA 0.790 61.947 61.300 -0.238 0.000 1.457 39 I CB -0.118 37.803 38.000 -0.132 0.000 1.092 39 I HN 0.158 nan 8.210 nan 0.000 0.434 40 K N 1.372 121.662 120.400 -0.183 0.000 3.150 40 K HA -0.099 4.219 4.320 -0.003 0.000 0.267 40 K C -0.297 176.240 176.600 -0.105 0.000 1.028 40 K CA 0.342 56.550 56.287 -0.131 0.000 0.753 40 K CB -1.584 30.843 32.500 -0.122 0.000 1.288 40 K HN 0.757 nan 8.250 nan 0.000 0.473 41 A N -0.579 122.177 122.820 -0.107 0.000 2.608 41 A HA 0.798 5.116 4.320 -0.003 0.000 0.292 41 A C -1.376 176.135 177.584 -0.122 0.000 1.066 41 A CA -0.240 51.726 52.037 -0.119 0.000 0.676 41 A CB 1.478 20.380 19.000 -0.163 0.000 1.277 41 A HN 0.401 nan 8.150 nan 0.000 0.413 42 A N 1.740 124.482 122.820 -0.130 0.000 2.306 42 A HA 0.788 5.106 4.320 -0.003 0.000 0.314 42 A C -1.485 175.958 177.584 -0.234 0.000 1.164 42 A CA -1.727 50.229 52.037 -0.135 0.000 0.822 42 A CB 0.223 19.170 19.000 -0.089 0.000 1.130 42 A HN 0.500 nan 8.150 nan 0.000 0.496 43 P HA -0.306 nan 4.420 nan 0.000 0.219 43 P C 1.177 178.290 177.300 -0.312 0.000 1.158 43 P CA 2.119 64.951 63.100 -0.448 0.000 0.895 43 P CB 0.036 31.577 31.700 -0.265 0.000 0.792 44 E N 0.565 120.655 120.200 -0.183 0.000 2.204 44 E HA -0.220 4.129 4.350 -0.003 0.000 0.195 44 E C 1.769 178.292 176.600 -0.128 0.000 0.990 44 E CA 1.182 57.506 56.400 -0.127 0.000 0.821 44 E CB -1.017 28.636 29.700 -0.079 0.000 0.750 44 E HN 0.410 nan 8.360 nan 0.000 0.477 45 Q N 0.422 120.134 119.800 -0.147 0.000 2.436 45 Q HA 0.154 4.493 4.340 -0.003 0.000 0.209 45 Q C 0.530 176.436 176.000 -0.157 0.000 0.965 45 Q CA 0.191 55.916 55.803 -0.129 0.000 0.910 45 Q CB 0.105 28.772 28.738 -0.119 0.000 0.980 45 Q HN 0.275 nan 8.270 nan 0.000 0.491 46 L N 1.953 123.044 121.223 -0.220 0.000 2.326 46 L HA 0.288 4.626 4.340 -0.003 0.000 0.278 46 L C -2.112 174.642 176.870 -0.192 0.000 1.092 46 L CA -2.287 52.404 54.840 -0.249 0.000 0.810 46 L CB 0.350 42.186 42.059 -0.372 0.000 1.153 46 L HN -0.159 nan 8.230 nan 0.000 0.439 47 P HA 0.044 nan 4.420 nan 0.000 0.267 47 P C 0.201 177.455 177.300 -0.077 0.000 1.200 47 P CA -0.242 62.778 63.100 -0.134 0.000 0.772 47 P CB 0.456 32.024 31.700 -0.219 0.000 0.855 48 R N 2.800 123.306 120.500 0.011 0.000 2.127 48 R HA -0.137 4.202 4.340 -0.003 0.000 0.238 48 R C 1.353 177.750 176.300 0.162 0.000 1.134 48 R CA 1.222 57.387 56.100 0.108 0.000 0.975 48 R CB -0.591 29.793 30.300 0.140 0.000 0.865 48 R HN 0.472 nan 8.270 nan 0.000 0.447 49 K N 0.953 121.431 120.400 0.130 0.000 2.280 49 K HA -0.022 4.296 4.320 -0.003 0.000 0.202 49 K C 2.111 178.837 176.600 0.211 0.000 1.047 49 K CA 0.729 57.126 56.287 0.185 0.000 0.942 49 K CB -0.045 32.584 32.500 0.214 0.000 0.739 49 K HN 0.285 nan 8.250 nan 0.000 0.457 50 L N -0.211 121.084 121.223 0.121 0.000 2.221 50 L HA 0.006 4.344 4.340 -0.003 0.000 0.202 50 L C 2.541 179.573 176.870 0.270 0.000 1.074 50 L CA 0.498 55.456 54.840 0.196 0.000 0.795 50 L CB -0.126 41.938 42.059 0.009 0.000 0.960 50 L HN 0.063 nan 8.230 nan 0.000 0.458 51 R N -0.782 119.740 120.500 0.035 0.000 2.105 51 R HA -0.096 4.242 4.340 -0.003 0.000 0.239 51 R C 0.047 176.216 176.300 -0.218 0.000 1.135 51 R CA 0.931 56.931 56.100 -0.166 0.000 0.967 51 R CB -0.050 29.975 30.300 -0.457 0.000 0.861 51 R HN 0.367 nan 8.270 nan 0.000 0.442 52 H N -0.508 118.713 119.070 0.252 0.000 2.800 52 H HA 0.272 4.826 4.556 -0.003 0.000 0.322 52 H C -1.014 174.468 175.328 0.255 0.000 0.979 52 H CA -0.621 55.570 56.048 0.238 0.000 1.277 52 H CB 1.486 31.336 29.762 0.147 0.000 1.484 52 H HN -0.162 nan 8.280 nan 0.000 0.512 53 V N 2.583 122.742 119.914 0.409 0.000 2.435 53 V HA 0.051 4.169 4.120 -0.003 0.000 0.290 53 V C 0.740 177.013 176.094 0.298 0.000 1.030 53 V CA -0.881 61.609 62.300 0.316 0.000 0.881 53 V CB 2.177 34.158 31.823 0.264 0.000 0.983 53 V HN 0.725 nan 8.190 nan 0.000 0.445 54 E N 2.997 123.313 120.200 0.192 0.000 2.491 54 E HA 0.247 4.595 4.350 -0.003 0.000 0.250 54 E C 1.202 177.871 176.600 0.115 0.000 1.061 54 E CA 1.086 57.563 56.400 0.129 0.000 0.942 54 E CB -0.087 29.654 29.700 0.069 0.000 0.957 54 E HN 1.078 nan 8.360 nan 0.000 0.480 55 G N 3.695 112.535 108.800 0.067 0.000 2.213 55 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.226 55 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.226 55 G C -0.544 174.254 174.900 -0.170 0.000 0.992 55 G CA 0.057 45.101 45.100 -0.093 0.000 0.632 55 G HN 0.542 nan 8.290 nan 0.000 0.511 56 Y N 0.247 120.616 120.300 0.116 0.000 2.468 56 Y HA 0.745 5.293 4.550 -0.002 0.000 0.342 56 Y C 0.704 176.722 175.900 0.197 0.000 1.021 56 Y CA -0.972 57.250 58.100 0.204 0.000 1.079 56 Y CB 1.394 40.054 38.460 0.333 0.000 1.226 56 Y HN 0.092 nan 8.280 nan 0.000 0.460 57 R N 1.775 122.473 120.500 0.330 0.000 2.294 57 R HA 0.485 4.823 4.340 -0.003 0.000 0.319 57 R C -0.757 175.521 176.300 -0.037 0.000 0.984 57 R CA -0.376 55.788 56.100 0.105 0.000 0.861 57 R CB 0.909 31.261 30.300 0.088 0.000 1.104 57 R HN 0.831 nan 8.270 nan 0.000 0.451 58 S N 3.435 118.949 115.700 -0.309 0.000 2.509 58 S HA 0.618 5.086 4.470 -0.003 0.000 0.297 58 S C -0.742 173.275 174.600 -0.972 0.000 1.118 58 S CA -0.659 57.199 58.200 -0.569 0.000 1.074 58 S CB 1.105 64.082 63.200 -0.371 0.000 1.038 58 S HN 0.387 nan 8.310 nan 0.000 0.498 59 F N 1.290 120.835 119.950 -0.675 0.000 2.556 59 F HA 0.641 5.167 4.527 -0.003 0.000 0.314 59 F C -0.884 174.438 175.800 -0.798 0.000 1.106 59 F CA -0.936 56.772 58.000 -0.487 0.000 0.911 59 F CB 1.720 40.565 39.000 -0.259 0.000 1.190 59 F HN 0.549 nan 8.300 nan 0.000 0.448 60 F N 0.570 120.534 119.950 0.022 0.000 2.529 60 F HA 0.559 5.084 4.527 -0.003 0.000 0.320 60 F C -0.140 175.645 175.800 -0.024 0.000 1.118 60 F CA -0.827 57.143 58.000 -0.049 0.000 0.915 60 F CB 2.504 41.445 39.000 -0.098 0.000 1.161 60 F HN 0.234 nan 8.300 nan 0.000 0.445 61 T N 3.969 118.591 114.554 0.113 0.000 3.241 61 T HA 0.299 4.648 4.350 -0.003 0.000 0.387 61 T C -2.812 171.905 174.700 0.029 0.000 1.451 61 T CA -1.399 60.729 62.100 0.046 0.000 1.363 61 T CB 0.559 69.421 68.868 -0.011 0.000 1.074 61 T HN 0.146 nan 8.240 nan 0.000 0.598 62 P HA 0.486 nan 4.420 nan 0.000 0.281 62 P C -0.241 177.066 177.300 0.012 0.000 1.249 62 P CA -0.533 62.572 63.100 0.007 0.000 0.810 62 P CB 0.743 32.440 31.700 -0.005 0.000 1.008 63 A N 2.165 124.998 122.820 0.021 0.000 2.425 63 A HA 0.034 4.352 4.320 -0.003 0.000 0.242 63 A C 1.513 179.128 177.584 0.051 0.000 1.077 63 A CA -0.033 52.042 52.037 0.064 0.000 0.781 63 A CB -0.401 18.691 19.000 0.153 0.000 1.020 63 A HN 0.636 nan 8.150 nan 0.000 0.494 64 E N 0.511 120.739 120.200 0.046 0.000 2.058 64 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 64 E C 0.860 177.470 176.600 0.017 0.000 0.997 64 E CA 0.722 57.134 56.400 0.021 0.000 0.801 64 E CB -0.033 29.672 29.700 0.009 0.000 0.746 64 E HN 0.588 nan 8.360 nan 0.000 0.450 65 R N 2.370 122.887 120.500 0.028 0.000 2.458 65 R HA -0.001 4.338 4.340 -0.003 0.000 0.303 65 R C -0.217 176.111 176.300 0.047 0.000 1.013 65 R CA 0.244 56.346 56.100 0.004 0.000 1.026 65 R CB 0.366 30.630 30.300 -0.060 0.000 0.948 65 R HN -0.073 nan 8.270 nan 0.000 0.417 66 K N 2.070 122.477 120.400 0.012 0.000 2.350 66 K HA 0.064 4.382 4.320 -0.003 0.000 0.279 66 K C 0.522 177.142 176.600 0.033 0.000 1.027 66 K CA 1.046 57.341 56.287 0.013 0.000 0.969 66 K CB 0.652 33.145 32.500 -0.011 0.000 0.954 66 K HN 0.864 nan 8.250 nan 0.000 0.474 67 G N 2.593 111.408 108.800 0.025 0.000 2.160 67 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.251 67 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.251 67 G C -0.777 174.171 174.900 0.081 0.000 1.008 67 G CA 0.682 45.794 45.100 0.021 0.000 0.724 67 G HN 0.633 nan 8.290 nan 0.000 0.514 68 Y N 0.064 120.333 120.300 -0.051 0.000 2.499 68 Y HA 0.600 5.149 4.550 -0.003 0.000 0.347 68 Y C 0.821 176.702 175.900 -0.032 0.000 0.987 68 Y CA 0.417 58.493 58.100 -0.040 0.000 1.044 68 Y CB 1.779 40.217 38.460 -0.037 0.000 1.245 68 Y HN 1.069 nan 8.280 nan 0.000 0.461 69 S N 2.838 118.118 115.700 -0.700 0.000 3.711 69 S HA -0.049 4.419 4.470 -0.003 0.000 0.625 69 S C 0.120 174.559 174.600 -0.269 0.000 2.458 69 S CA 2.390 60.279 58.200 -0.517 0.000 4.059 69 S CB -1.844 61.031 63.200 -0.543 0.000 0.257 69 S HN 2.769 nan 8.310 nan 0.000 0.974 70 G N -0.649 108.058 108.800 -0.156 0.000 3.019 70 G HA2 0.338 4.296 3.960 -0.003 0.000 0.686 70 G HA3 0.338 4.296 3.960 -0.003 0.000 0.686 70 G C -0.364 174.456 174.900 -0.133 0.000 1.056 70 G CA -0.036 45.000 45.100 -0.106 0.000 0.774 70 G HN 2.015 nan 8.290 nan 0.000 0.583 71 V N -0.027 119.838 119.914 -0.083 0.000 2.960 71 V HA 1.072 5.190 4.120 -0.003 0.000 0.315 71 V C 0.501 176.553 176.094 -0.070 0.000 1.087 71 V CA -0.272 61.971 62.300 -0.095 0.000 0.982 71 V CB 1.731 33.503 31.823 -0.085 0.000 1.039 71 V HN 2.715 nan 8.190 nan 0.000 0.437 72 A N 3.644 126.400 122.820 -0.108 0.000 2.539 72 A HA 0.933 5.251 4.320 -0.003 0.000 0.296 72 A C -0.927 176.528 177.584 -0.216 0.000 1.073 72 A CA -0.686 51.203 52.037 -0.246 0.000 0.700 72 A CB 2.236 21.062 19.000 -0.289 0.000 1.296 72 A HN 1.289 nan 8.150 nan 0.000 0.405 73 M N 1.531 120.934 119.600 -0.329 0.000 2.267 73 M HA 0.590 5.068 4.480 -0.003 0.000 0.289 73 M C -2.259 173.946 176.300 -0.159 0.000 1.043 73 M CA -0.345 54.910 55.300 -0.077 0.000 0.928 73 M CB 1.554 34.209 32.600 0.091 0.000 1.613 73 M HN 0.737 nan 8.290 nan 0.000 0.450 74 Y N 1.730 122.121 120.300 0.151 0.000 2.360 74 Y HA 0.645 5.194 4.550 -0.003 0.000 0.337 74 Y C 0.220 176.406 175.900 0.478 0.000 1.039 74 Y CA -0.353 57.907 58.100 0.266 0.000 1.109 74 Y CB 2.203 40.768 38.460 0.176 0.000 1.201 74 Y HN 0.571 nan 8.280 nan 0.000 0.458 75 T N 2.195 117.188 114.554 0.733 0.000 2.952 75 T HA 0.297 4.645 4.350 -0.003 0.000 0.305 75 T C 0.326 175.305 174.700 0.466 0.000 1.064 75 T CA -0.735 61.745 62.100 0.633 0.000 1.008 75 T CB 1.228 70.444 68.868 0.579 0.000 1.078 75 T HN 0.784 nan 8.240 nan 0.000 0.459 76 K N 1.812 122.356 120.400 0.241 0.000 2.186 76 K HA 0.213 4.531 4.320 -0.003 0.000 0.202 76 K C 0.297 176.943 176.600 0.077 0.000 1.052 76 K CA 0.641 56.907 56.287 -0.036 0.000 0.965 76 K CB 0.381 32.772 32.500 -0.183 0.000 0.746 76 K HN 0.479 nan 8.250 nan 0.000 0.457 77 V N 3.481 123.499 119.914 0.174 0.000 2.398 77 V HA 0.248 4.366 4.120 -0.003 0.000 0.286 77 V C -2.413 173.878 176.094 0.328 0.000 1.026 77 V CA -2.482 59.940 62.300 0.204 0.000 0.868 77 V CB 1.055 32.990 31.823 0.186 0.000 0.982 77 V HN 0.056 nan 8.190 nan 0.000 0.443 78 P HA 0.334 nan 4.420 nan 0.000 0.275 78 P C -2.635 174.742 177.300 0.128 0.000 1.227 78 P CA -1.406 61.833 63.100 0.230 0.000 0.781 78 P CB 0.456 32.249 31.700 0.156 0.000 0.906 79 P HA 0.077 nan 4.420 nan 0.000 0.279 79 P C 1.035 178.146 177.300 -0.315 0.000 1.252 79 P CA -0.286 62.481 63.100 -0.555 0.000 0.811 79 P CB 0.897 32.002 31.700 -0.991 0.000 1.035 80 S N 1.342 116.845 115.700 -0.329 0.000 2.368 80 S HA -0.045 4.423 4.470 -0.003 0.000 0.225 80 S C 0.801 175.285 174.600 -0.192 0.000 1.030 80 S CA 1.500 59.581 58.200 -0.197 0.000 0.999 80 S CB -0.488 62.609 63.200 -0.171 0.000 0.844 80 S HN 0.796 nan 8.310 nan 0.000 0.459 81 S N -1.137 114.398 115.700 -0.276 0.000 2.611 81 S HA 0.659 5.128 4.470 -0.003 0.000 0.268 81 S C -1.452 172.947 174.600 -0.334 0.000 1.156 81 S CA -0.993 57.064 58.200 -0.239 0.000 0.817 81 S CB 1.408 64.507 63.200 -0.168 0.000 1.122 81 S HN 0.422 nan 8.310 nan 0.000 0.466 82 L N 0.964 122.012 121.223 -0.291 0.000 2.491 82 L HA 0.627 4.966 4.340 -0.003 0.000 0.267 82 L C -0.657 176.079 176.870 -0.224 0.000 0.971 82 L CA -0.451 54.188 54.840 -0.335 0.000 0.857 82 L CB 1.692 43.448 42.059 -0.505 0.000 1.226 82 L HN 0.909 nan 8.230 nan 0.000 0.408 83 R N 2.728 123.102 120.500 -0.209 0.000 2.404 83 R HA 0.350 4.688 4.340 -0.003 0.000 0.291 83 R C 0.072 176.271 176.300 -0.168 0.000 1.025 83 R CA -0.163 55.842 56.100 -0.158 0.000 0.991 83 R CB 1.113 31.329 30.300 -0.140 0.000 1.053 83 R HN 0.665 nan 8.270 nan 0.000 0.479 84 E N 1.596 121.714 120.200 -0.136 0.000 2.583 84 E HA 0.226 4.574 4.350 -0.003 0.000 0.213 84 E C -0.187 176.310 176.600 -0.171 0.000 0.989 84 E CA -0.231 56.086 56.400 -0.139 0.000 0.991 84 E CB 1.620 31.267 29.700 -0.088 0.000 1.040 84 E HN 0.796 nan 8.360 nan 0.000 0.481 85 G N -0.369 108.317 108.800 -0.190 0.000 2.623 85 G HA2 0.264 4.223 3.960 -0.003 0.000 0.290 85 G HA3 0.264 4.223 3.960 -0.003 0.000 0.290 85 G C -0.669 174.132 174.900 -0.166 0.000 1.437 85 G CA -0.740 44.209 45.100 -0.251 0.000 0.798 85 G HN -0.051 nan 8.290 nan 0.000 0.488 86 F N 0.575 120.503 119.950 -0.037 0.000 2.710 86 F HA 0.316 4.842 4.527 -0.003 0.000 0.298 86 F C 2.205 177.999 175.800 -0.009 0.000 1.137 86 F CA 0.654 58.629 58.000 -0.042 0.000 1.444 86 F CB 0.266 39.206 39.000 -0.099 0.000 1.111 86 F HN 1.079 nan 8.300 nan 0.000 0.580 87 G N 0.041 108.935 108.800 0.157 0.000 2.144 87 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.218 87 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.218 87 G C -0.318 174.649 174.900 0.111 0.000 0.988 87 G CA -0.016 45.146 45.100 0.103 0.000 0.659 87 G HN 0.136 nan 8.290 nan 0.000 0.522 88 V N 1.573 121.587 119.914 0.167 0.000 2.357 88 V HA 0.402 4.521 4.120 -0.003 0.000 0.284 88 V C 1.500 177.643 176.094 0.082 0.000 1.018 88 V CA -0.121 62.265 62.300 0.143 0.000 0.841 88 V CB 1.673 33.665 31.823 0.281 0.000 0.991 88 V HN 0.317 nan 8.190 nan 0.000 0.437 89 E N 5.594 125.804 120.200 0.017 0.000 2.048 89 E HA -0.272 4.076 4.350 -0.003 0.000 0.202 89 E C 2.127 178.723 176.600 -0.007 0.000 1.021 89 E CA 2.503 58.904 56.400 0.001 0.000 0.825 89 E CB 0.149 29.839 29.700 -0.016 0.000 0.756 89 E HN 0.813 nan 8.360 nan 0.000 0.454 90 R N -1.006 119.440 120.500 -0.089 0.000 2.152 90 R HA -0.071 4.267 4.340 -0.003 0.000 0.232 90 R C 2.452 178.786 176.300 0.056 0.000 1.117 90 R CA 1.606 57.653 56.100 -0.088 0.000 0.981 90 R CB -0.751 29.428 30.300 -0.203 0.000 0.870 90 R HN 0.187 nan 8.270 nan 0.000 0.451 91 F N 1.368 121.419 119.950 0.168 0.000 2.387 91 F HA 0.052 4.578 4.527 -0.003 0.000 0.294 91 F C 1.396 177.254 175.800 0.097 0.000 1.093 91 F CA 0.149 58.256 58.000 0.177 0.000 1.420 91 F CB 0.204 39.200 39.000 -0.007 0.000 1.086 91 F HN -0.025 nan 8.300 nan 0.000 0.531 92 D N -0.693 119.815 120.400 0.180 0.000 2.323 92 D HA -0.069 4.569 4.640 -0.003 0.000 0.209 92 D C 2.012 178.343 176.300 0.051 0.000 0.973 92 D CA 1.323 55.349 54.000 0.044 0.000 0.874 92 D CB -0.507 40.298 40.800 0.008 0.000 0.930 92 D HN 0.259 nan 8.370 nan 0.000 0.521 93 T N -2.570 112.037 114.554 0.088 0.000 3.086 93 T HA 0.156 4.504 4.350 -0.003 0.000 0.250 93 T C 1.225 175.975 174.700 0.084 0.000 1.074 93 T CA -0.097 62.041 62.100 0.062 0.000 0.988 93 T CB 0.148 69.040 68.868 0.040 0.000 0.988 93 T HN 0.017 nan 8.240 nan 0.000 0.530 94 E N 1.126 121.404 120.200 0.131 0.000 2.463 94 E HA 0.316 4.664 4.350 -0.003 0.000 0.193 94 E C 0.998 177.644 176.600 0.077 0.000 1.041 94 E CA -0.251 56.239 56.400 0.150 0.000 0.879 94 E CB 0.041 29.869 29.700 0.214 0.000 0.997 94 E HN 0.639 nan 8.360 nan 0.000 0.478 95 G N 2.503 111.328 108.800 0.041 0.000 2.350 95 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.298 95 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.298 95 G C 0.491 175.375 174.900 -0.026 0.000 1.037 95 G CA 0.381 45.479 45.100 -0.003 0.000 1.074 95 G HN 0.286 nan 8.290 nan 0.000 0.511 96 R N -1.165 119.316 120.500 -0.033 0.000 2.476 96 R HA 0.387 4.725 4.340 -0.003 0.000 0.276 96 R C 0.604 176.834 176.300 -0.116 0.000 0.941 96 R CA 0.128 56.183 56.100 -0.076 0.000 1.088 96 R CB 0.875 31.073 30.300 -0.170 0.000 1.216 96 R HN 0.479 nan 8.270 nan 0.000 0.533 97 I N 0.924 121.409 120.570 -0.143 0.000 2.466 97 I HA 0.259 4.427 4.170 -0.003 0.000 0.289 97 I C -0.858 175.151 176.117 -0.179 0.000 1.026 97 I CA -0.521 60.641 61.300 -0.230 0.000 1.078 97 I CB 2.212 39.923 38.000 -0.481 0.000 1.249 97 I HN -0.149 nan 8.210 nan 0.000 0.429 98 Q N 6.636 126.347 119.800 -0.148 0.000 2.275 98 Q HA 0.579 4.918 4.340 -0.003 0.000 0.266 98 Q C -1.350 174.548 176.000 -0.171 0.000 1.002 98 Q CA -0.467 55.249 55.803 -0.146 0.000 0.761 98 Q CB 2.993 31.672 28.738 -0.099 0.000 1.255 98 Q HN 0.560 nan 8.270 nan 0.000 0.446 99 I N 2.068 122.487 120.570 -0.252 0.000 2.382 99 I HA 0.574 4.742 4.170 -0.003 0.000 0.285 99 I C -0.414 175.533 176.117 -0.283 0.000 1.007 99 I CA -0.542 60.548 61.300 -0.349 0.000 1.142 99 I CB 1.654 39.352 38.000 -0.503 0.000 1.289 99 I HN 0.491 nan 8.210 nan 0.000 0.453 100 A N 4.604 127.295 122.820 -0.214 0.000 2.304 100 A HA 0.453 4.771 4.320 -0.003 0.000 0.314 100 A C -0.771 176.551 177.584 -0.436 0.000 1.187 100 A CA -0.560 51.259 52.037 -0.363 0.000 0.810 100 A CB 0.797 19.595 19.000 -0.337 0.000 1.183 100 A HN 0.613 nan 8.150 nan 0.000 0.487 101 D N 2.045 122.131 120.400 -0.522 0.000 2.325 101 D HA 0.354 4.992 4.640 -0.003 0.000 0.251 101 D C -0.614 175.278 176.300 -0.679 0.000 1.196 101 D CA 0.187 53.932 54.000 -0.425 0.000 0.866 101 D CB 0.175 40.811 40.800 -0.272 0.000 1.101 101 D HN 0.379 nan 8.370 nan 0.000 0.476 102 F N 2.236 121.970 119.950 -0.361 0.000 2.791 102 F HA 0.120 4.645 4.527 -0.003 0.000 0.308 102 F C 1.119 176.711 175.800 -0.347 0.000 1.138 102 F CA -0.532 57.208 58.000 -0.433 0.000 1.294 102 F CB 0.404 38.911 39.000 -0.822 0.000 0.975 102 F HN 0.239 nan 8.300 nan 0.000 0.512 103 D N -0.305 120.023 120.400 -0.119 0.000 4.271 103 D HA -0.325 4.314 4.640 -0.003 0.000 0.214 103 D C 1.162 177.456 176.300 -0.011 0.000 1.148 103 D CA 2.334 56.306 54.000 -0.046 0.000 2.322 103 D CB -0.916 39.881 40.800 -0.005 0.000 1.183 103 D HN 0.189 nan 8.370 nan 0.000 0.405 104 D N 0.199 120.611 120.400 0.019 0.000 2.149 104 D HA 0.075 4.713 4.640 -0.003 0.000 0.198 104 D C 0.885 177.288 176.300 0.172 0.000 0.990 104 D CA 1.760 55.858 54.000 0.164 0.000 0.839 104 D CB -0.069 40.942 40.800 0.351 0.000 0.948 104 D HN 0.560 nan 8.370 nan 0.000 0.460 105 F N -2.269 117.696 119.950 0.025 0.000 2.641 105 F HA 0.468 4.994 4.527 -0.003 0.000 0.308 105 F C -1.430 174.452 175.800 0.136 0.000 1.105 105 F CA -1.490 56.478 58.000 -0.054 0.000 0.964 105 F CB 0.789 39.629 39.000 -0.266 0.000 1.294 105 F HN -0.372 nan 8.300 nan 0.000 0.442 106 L N 3.323 124.704 121.223 0.262 0.000 2.326 106 L HA 0.482 4.820 4.340 -0.003 0.000 0.278 106 L C -0.692 176.498 176.870 0.534 0.000 1.092 106 L CA -0.918 54.078 54.840 0.259 0.000 0.810 106 L CB 1.419 43.607 42.059 0.215 0.000 1.153 106 L HN 0.660 nan 8.230 nan 0.000 0.439 107 L N 4.165 125.690 121.223 0.504 0.000 2.280 107 L HA 0.374 4.712 4.340 -0.003 0.000 0.287 107 L C -1.055 176.050 176.870 0.392 0.000 1.023 107 L CA 0.003 55.207 54.840 0.607 0.000 0.819 107 L CB 0.517 43.014 42.059 0.732 0.000 1.212 107 L HN 0.237 nan 8.230 nan 0.000 0.420 108 Y N 4.059 124.572 120.300 0.354 0.000 2.383 108 Y HA 0.346 4.894 4.550 -0.003 0.000 0.344 108 Y C 0.377 176.410 175.900 0.223 0.000 0.986 108 Y CA -0.194 58.077 58.100 0.285 0.000 1.175 108 Y CB 0.683 39.373 38.460 0.383 0.000 1.152 108 Y HN 0.622 nan 8.280 nan 0.000 0.511 109 N N 4.804 123.634 118.700 0.215 0.000 2.546 109 N HA 0.339 5.077 4.740 -0.003 0.000 0.238 109 N C -1.682 173.830 175.510 0.004 0.000 0.984 109 N CA -0.276 52.844 53.050 0.116 0.000 0.935 109 N CB 0.241 38.776 38.487 0.081 0.000 1.122 109 N HN 0.360 nan 8.380 nan 0.000 0.510 110 I N 3.041 123.568 120.570 -0.072 0.000 2.465 110 I HA 0.223 4.391 4.170 -0.003 0.000 0.291 110 I C -0.864 175.066 176.117 -0.312 0.000 1.014 110 I CA -0.908 60.199 61.300 -0.322 0.000 1.093 110 I CB 1.003 38.534 38.000 -0.782 0.000 1.267 110 I HN 0.436 nan 8.210 nan 0.000 0.431 111 Y N 6.877 126.903 120.300 -0.457 0.000 2.595 111 Y HA 0.488 5.036 4.550 -0.003 0.000 0.336 111 Y C -0.818 174.713 175.900 -0.615 0.000 0.996 111 Y CA -1.449 56.400 58.100 -0.420 0.000 1.260 111 Y CB 0.311 38.565 38.460 -0.342 0.000 1.108 111 Y HN 0.315 nan 8.280 nan 0.000 0.509 112 F N 7.564 127.100 119.950 -0.690 0.000 2.471 112 F HA 0.303 4.828 4.527 -0.003 0.000 0.353 112 F C -1.625 173.504 175.800 -1.118 0.000 1.113 112 F CA -1.797 55.629 58.000 -0.956 0.000 1.262 112 F CB 0.200 38.802 39.000 -0.664 0.000 1.146 112 F HN 0.477 nan 8.300 nan 0.000 0.578 113 P HA -0.095 nan 4.420 nan 0.000 0.267 113 P C -0.782 176.256 177.300 -0.438 0.000 1.200 113 P CA -0.032 62.684 63.100 -0.641 0.000 0.772 113 P CB 0.399 31.881 31.700 -0.362 0.000 0.855 114 N N 1.506 120.015 118.700 -0.317 0.000 2.434 114 N HA 0.169 4.908 4.740 -0.003 0.000 0.272 114 N C 1.132 176.562 175.510 -0.132 0.000 1.040 114 N CA -0.351 52.580 53.050 -0.200 0.000 0.956 114 N CB 0.546 38.945 38.487 -0.147 0.000 1.108 114 N HN 0.434 nan 8.380 nan 0.000 0.481 115 G N 2.905 111.637 108.800 -0.113 0.000 2.744 115 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.211 115 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.211 115 G C 1.297 176.172 174.900 -0.042 0.000 1.146 115 G CA 0.133 45.194 45.100 -0.065 0.000 0.787 115 G HN 0.607 nan 8.290 nan 0.000 0.534 116 K N -0.259 120.105 120.400 -0.059 0.000 2.160 116 K HA -0.048 4.271 4.320 -0.003 0.000 0.206 116 K C 2.325 178.910 176.600 -0.025 0.000 1.047 116 K CA 1.014 57.275 56.287 -0.043 0.000 0.930 116 K CB -0.163 32.289 32.500 -0.080 0.000 0.720 116 K HN 0.268 nan 8.250 nan 0.000 0.450 117 M N 0.604 120.186 119.600 -0.031 0.000 2.077 117 M HA -0.113 4.365 4.480 -0.003 0.000 0.261 117 M C 0.599 176.888 176.300 -0.019 0.000 1.070 117 M CA 1.392 56.677 55.300 -0.024 0.000 1.125 117 M CB 0.146 32.728 32.600 -0.030 0.000 1.339 117 M HN 0.107 nan 8.290 nan 0.000 0.409 118 S N -1.875 113.813 115.700 -0.020 0.000 2.588 118 S HA 0.247 4.715 4.470 -0.003 0.000 0.269 118 S C 0.003 174.600 174.600 -0.005 0.000 1.157 118 S CA -0.924 57.268 58.200 -0.013 0.000 0.824 118 S CB 1.168 64.354 63.200 -0.023 0.000 1.126 118 S HN 0.346 nan 8.310 nan 0.000 0.464 119 E N 0.360 120.562 120.200 0.003 0.000 2.204 119 E HA -0.134 4.215 4.350 -0.003 0.000 0.195 119 E C 1.413 178.021 176.600 0.013 0.000 0.990 119 E CA 0.796 57.203 56.400 0.011 0.000 0.821 119 E CB -0.010 29.698 29.700 0.014 0.000 0.750 119 E HN 0.621 nan 8.360 nan 0.000 0.477 120 E N 0.792 120.993 120.200 0.003 0.000 2.072 120 E HA -0.156 4.193 4.350 -0.003 0.000 0.191 120 E C 1.996 178.606 176.600 0.016 0.000 0.985 120 E CA 0.803 57.205 56.400 0.003 0.000 0.801 120 E CB 0.196 29.884 29.700 -0.020 0.000 0.750 120 E HN 0.076 nan 8.360 nan 0.000 0.452 121 R N 0.299 120.798 120.500 -0.002 0.000 2.153 121 R HA -0.042 4.296 4.340 -0.003 0.000 0.218 121 R C 2.347 178.679 176.300 0.054 0.000 1.072 121 R CA 0.159 56.264 56.100 0.009 0.000 0.990 121 R CB -0.793 29.481 30.300 -0.043 0.000 0.889 121 R HN 0.178 nan 8.270 nan 0.000 0.452 122 L N 1.567 122.805 121.223 0.024 0.000 2.083 122 L HA -0.143 4.196 4.340 -0.003 0.000 0.209 122 L C 2.159 179.047 176.870 0.030 0.000 1.083 122 L CA 1.820 56.667 54.840 0.012 0.000 0.752 122 L CB -0.413 41.654 42.059 0.013 0.000 0.899 122 L HN -0.084 nan 8.230 nan 0.000 0.433 123 K N -1.434 119.002 120.400 0.061 0.000 2.032 123 K HA -0.284 4.035 4.320 -0.003 0.000 0.209 123 K C 2.171 178.844 176.600 0.122 0.000 1.048 123 K CA 1.993 58.327 56.287 0.079 0.000 0.927 123 K CB -0.704 31.845 32.500 0.082 0.000 0.712 123 K HN 0.425 nan 8.250 nan 0.000 0.441 124 Y N 1.278 121.597 120.300 0.031 0.000 2.165 124 Y HA -0.266 4.283 4.550 -0.002 0.000 0.286 124 Y C 2.138 178.093 175.900 0.091 0.000 1.155 124 Y CA 2.211 60.376 58.100 0.108 0.000 1.164 124 Y CB -0.148 38.348 38.460 0.060 0.000 0.978 124 Y HN 0.056 nan 8.280 nan 0.000 0.513 125 K N 0.095 120.488 120.400 -0.011 0.000 2.009 125 K HA -0.202 4.116 4.320 -0.003 0.000 0.210 125 K C 1.985 178.302 176.600 -0.472 0.000 1.049 125 K CA 2.092 58.188 56.287 -0.319 0.000 0.929 125 K CB -0.443 31.859 32.500 -0.330 0.000 0.714 125 K HN 0.429 nan 8.250 nan 0.000 0.440 126 L N 0.529 121.605 121.223 -0.245 0.000 2.141 126 L HA -0.141 4.197 4.340 -0.003 0.000 0.209 126 L C 2.126 178.938 176.870 -0.096 0.000 1.094 126 L CA 1.233 55.986 54.840 -0.146 0.000 0.763 126 L CB -0.262 41.794 42.059 -0.004 0.000 0.908 126 L HN 0.265 nan 8.230 nan 0.000 0.437 127 E N -0.652 119.523 120.200 -0.042 0.000 2.216 127 E HA -0.154 4.195 4.350 -0.003 0.000 0.192 127 E C 1.936 178.415 176.600 -0.202 0.000 0.988 127 E CA 0.598 57.025 56.400 0.045 0.000 0.834 127 E CB 0.014 29.860 29.700 0.244 0.000 0.772 127 E HN 0.331 nan 8.360 nan 0.000 0.479 128 F N 0.622 120.202 119.950 -0.618 0.000 2.075 128 F HA -0.244 4.282 4.527 -0.002 0.000 0.297 128 F C 1.861 177.353 175.800 -0.514 0.000 1.113 128 F CA 1.568 58.956 58.000 -1.020 0.000 1.218 128 F CB -0.256 38.251 39.000 -0.822 0.000 0.984 128 F HN 0.039 nan 8.300 nan 0.000 0.472 129 Y N 0.388 120.515 120.300 -0.288 0.000 2.102 129 Y HA -0.377 4.171 4.550 -0.002 0.000 0.280 129 Y C 2.453 178.243 175.900 -0.184 0.000 1.178 129 Y CA 0.975 58.739 58.100 -0.560 0.000 1.146 129 Y CB -0.417 37.148 38.460 -1.492 0.000 0.968 129 Y HN 0.097 nan 8.280 nan 0.000 0.504 130 D N -0.181 120.217 120.400 -0.004 0.000 2.097 130 D HA -0.171 4.467 4.640 -0.003 0.000 0.195 130 D C 2.235 178.451 176.300 -0.140 0.000 0.989 130 D CA 1.324 55.348 54.000 0.040 0.000 0.827 130 D CB -0.613 40.210 40.800 0.038 0.000 0.966 130 D HN 0.350 nan 8.370 nan 0.000 0.456 131 A N 0.617 123.234 122.820 -0.338 0.000 1.908 131 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 131 A C 2.116 179.153 177.584 -0.912 0.000 1.181 131 A CA 1.282 52.984 52.037 -0.557 0.000 0.627 131 A CB -1.025 17.532 19.000 -0.737 0.000 0.818 131 A HN 0.278 nan 8.150 nan 0.000 0.445 132 F N 0.320 119.689 119.950 -0.968 0.000 2.102 132 F HA -0.144 4.382 4.527 -0.003 0.000 0.298 132 F C 1.911 177.436 175.800 -0.459 0.000 1.105 132 F CA 1.683 59.173 58.000 -0.849 0.000 1.239 132 F CB -0.444 38.420 39.000 -0.226 0.000 0.991 132 F HN 0.164 nan 8.300 nan 0.000 0.474 133 L N 0.257 121.194 121.223 -0.476 0.000 1.989 133 L HA -0.254 4.084 4.340 -0.003 0.000 0.211 133 L C 2.537 179.175 176.870 -0.386 0.000 1.071 133 L CA 2.073 56.635 54.840 -0.464 0.000 0.749 133 L CB -0.690 41.317 42.059 -0.087 0.000 0.890 133 L HN 0.229 nan 8.230 nan 0.000 0.431 134 E N -0.454 119.577 120.200 -0.281 0.000 2.086 134 E HA -0.316 4.033 4.350 -0.003 0.000 0.200 134 E C 1.843 178.303 176.600 -0.234 0.000 1.012 134 E CA 1.763 58.038 56.400 -0.209 0.000 0.812 134 E CB -0.139 29.459 29.700 -0.170 0.000 0.743 134 E HN 0.491 nan 8.360 nan 0.000 0.453 135 D N 0.132 120.311 120.400 -0.369 0.000 2.084 135 D HA -0.141 4.497 4.640 -0.003 0.000 0.194 135 D C 2.092 178.310 176.300 -0.137 0.000 0.990 135 D CA 0.942 54.796 54.000 -0.243 0.000 0.826 135 D CB -0.015 40.566 40.800 -0.366 0.000 0.971 135 D HN 0.048 nan 8.370 nan 0.000 0.453 136 V N 1.268 120.950 119.914 -0.388 0.000 2.427 136 V HA -0.193 3.926 4.120 -0.003 0.000 0.248 136 V C 1.953 177.989 176.094 -0.097 0.000 1.051 136 V CA 1.634 63.709 62.300 -0.374 0.000 1.048 136 V CB -0.402 30.851 31.823 -0.950 0.000 0.666 136 V HN 0.165 nan 8.190 nan 0.000 0.456 137 N N 0.437 119.078 118.700 -0.100 0.000 2.106 137 N HA -0.171 4.567 4.740 -0.003 0.000 0.188 137 N C 1.959 177.477 175.510 0.013 0.000 1.029 137 N CA 1.836 54.897 53.050 0.019 0.000 0.848 137 N CB -0.612 37.870 38.487 -0.008 0.000 1.007 137 N HN 0.502 nan 8.380 nan 0.000 0.423 138 R N 1.192 121.684 120.500 -0.014 0.000 2.133 138 R HA -0.136 4.202 4.340 -0.003 0.000 0.247 138 R C 1.366 177.686 176.300 0.035 0.000 1.151 138 R CA 1.374 57.477 56.100 0.005 0.000 0.971 138 R CB 0.106 30.403 30.300 -0.006 0.000 0.866 138 R HN 0.224 nan 8.270 nan 0.000 0.447 139 E N -0.099 120.140 120.200 0.066 0.000 2.076 139 E HA -0.140 4.208 4.350 -0.003 0.000 0.190 139 E C 1.989 178.645 176.600 0.094 0.000 0.979 139 E CA 0.433 56.892 56.400 0.098 0.000 0.807 139 E CB -0.263 29.541 29.700 0.173 0.000 0.761 139 E HN 0.276 nan 8.360 nan 0.000 0.454 140 R N 1.236 121.797 120.500 0.100 0.000 2.115 140 R HA -0.121 4.217 4.340 -0.003 0.000 0.230 140 R C 1.301 177.627 176.300 0.043 0.000 1.111 140 R CA 1.012 57.164 56.100 0.087 0.000 0.976 140 R CB -0.051 30.315 30.300 0.109 0.000 0.870 140 R HN 0.098 nan 8.270 nan 0.000 0.445 141 D N 0.081 120.501 120.400 0.033 0.000 2.097 141 D HA -0.128 4.510 4.640 -0.003 0.000 0.195 141 D C 1.686 177.998 176.300 0.020 0.000 0.989 141 D CA 1.960 55.969 54.000 0.016 0.000 0.827 141 D CB -0.291 40.515 40.800 0.009 0.000 0.966 141 D HN 0.291 nan 8.370 nan 0.000 0.456 142 S N -0.834 114.883 115.700 0.028 0.000 2.595 142 S HA 0.131 4.600 4.470 -0.003 0.000 0.235 142 S C 1.681 176.300 174.600 0.032 0.000 0.974 142 S CA 0.993 59.209 58.200 0.027 0.000 0.942 142 S CB 0.063 63.280 63.200 0.028 0.000 0.766 142 S HN 0.396 nan 8.310 nan 0.000 0.536 143 G N 0.854 109.677 108.800 0.038 0.000 2.179 143 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.220 143 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.220 143 G C 0.096 175.031 174.900 0.058 0.000 0.990 143 G CA -0.347 44.778 45.100 0.042 0.000 0.646 143 G HN 0.557 nan 8.290 nan 0.000 0.517 144 R N 0.774 121.313 120.500 0.065 0.000 2.491 144 R HA 0.281 4.620 4.340 -0.003 0.000 0.283 144 R C 0.209 176.561 176.300 0.088 0.000 1.072 144 R CA -0.208 55.938 56.100 0.076 0.000 1.048 144 R CB 0.352 30.701 30.300 0.082 0.000 0.983 144 R HN 0.416 nan 8.270 nan 0.000 0.450 145 N N 0.837 119.572 118.700 0.058 0.000 2.525 145 N HA 0.198 4.936 4.740 -0.003 0.000 0.271 145 N C -0.544 174.990 175.510 0.040 0.000 1.194 145 N CA -0.430 52.610 53.050 -0.017 0.000 0.964 145 N CB 1.231 39.551 38.487 -0.277 0.000 1.126 145 N HN 0.260 nan 8.380 nan 0.000 0.452 146 V N -0.277 119.694 119.914 0.095 0.000 2.789 146 V HA 0.618 4.736 4.120 -0.003 0.000 0.311 146 V C -0.520 175.755 176.094 0.301 0.000 1.073 146 V CA -0.899 61.568 62.300 0.279 0.000 0.921 146 V CB 1.697 33.723 31.823 0.339 0.000 1.009 146 V HN 0.483 nan 8.190 nan 0.000 0.426 147 I N 4.578 125.405 120.570 0.428 0.000 2.389 147 I HA 0.527 4.695 4.170 -0.003 0.000 0.288 147 I C -1.136 175.351 176.117 0.617 0.000 0.999 147 I CA -0.446 61.138 61.300 0.472 0.000 1.129 147 I CB 1.910 40.106 38.000 0.327 0.000 1.288 147 I HN 0.528 nan 8.210 nan 0.000 0.444 148 I N 6.924 127.886 120.570 0.653 0.000 2.355 148 I HA 0.338 4.507 4.170 -0.003 0.000 0.288 148 I C 0.094 176.617 176.117 0.676 0.000 0.999 148 I CA -0.236 61.476 61.300 0.687 0.000 1.163 148 I CB 1.218 39.659 38.000 0.736 0.000 1.316 148 I HN 0.637 nan 8.210 nan 0.000 0.454 149 C N 3.462 123.035 119.300 0.456 0.000 2.848 149 C HA 1.072 5.531 4.460 -0.003 0.000 0.317 149 C C 0.308 175.403 174.990 0.176 0.000 1.260 149 C CA -0.069 59.033 59.018 0.140 0.000 1.656 149 C CB 1.041 28.511 27.740 -0.449 0.000 2.174 149 C HN 1.250 nan 8.230 nan 0.000 0.479 150 G N 1.201 110.089 108.800 0.146 0.000 2.334 150 G HA2 0.308 4.266 3.960 -0.003 0.000 0.315 150 G HA3 0.308 4.266 3.960 -0.003 0.000 0.315 150 G C -1.888 173.206 174.900 0.323 0.000 1.284 150 G CA -0.064 45.121 45.100 0.142 0.000 0.985 150 G HN 1.130 nan 8.290 nan 0.000 0.504 151 D N -0.357 120.190 120.400 0.244 0.000 2.347 151 D HA 0.593 5.231 4.640 -0.003 0.000 0.235 151 D C 0.761 177.315 176.300 0.423 0.000 1.149 151 D CA -0.581 53.617 54.000 0.330 0.000 0.850 151 D CB 0.297 41.197 40.800 0.167 0.000 1.061 151 D HN 0.194 nan 8.370 nan 0.000 0.487 152 F N 2.375 122.548 119.950 0.373 0.000 2.743 152 F HA 0.124 4.650 4.527 -0.003 0.000 0.297 152 F C 1.556 177.416 175.800 0.099 0.000 1.131 152 F CA -0.130 57.945 58.000 0.125 0.000 1.426 152 F CB -0.204 38.828 39.000 0.053 0.000 1.116 152 F HN 0.432 nan 8.300 nan 0.000 0.583 153 N N 0.581 119.462 118.700 0.302 0.000 2.741 153 N HA -0.181 4.557 4.740 -0.003 0.000 0.251 153 N C -0.815 174.809 175.510 0.189 0.000 1.112 153 N CA 1.366 54.489 53.050 0.121 0.000 0.750 153 N CB -1.349 37.112 38.487 -0.043 0.000 1.119 153 N HN 0.201 nan 8.380 nan 0.000 0.561 154 T N -0.674 114.103 114.554 0.372 0.000 3.172 154 T HA 0.614 4.962 4.350 -0.003 0.000 0.320 154 T C -0.302 174.737 174.700 0.565 0.000 1.085 154 T CA -0.142 62.217 62.100 0.430 0.000 1.052 154 T CB 1.968 71.053 68.868 0.361 0.000 1.107 154 T HN 0.318 nan 8.240 nan 0.000 0.458 155 A N 1.574 124.757 122.820 0.605 0.000 2.354 155 A HA 0.452 4.770 4.320 -0.003 0.000 0.269 155 A C 0.886 178.818 177.584 0.580 0.000 1.109 155 A CA -0.292 52.100 52.037 0.592 0.000 0.800 155 A CB 0.142 19.406 19.000 0.441 0.000 1.045 155 A HN 1.126 nan 8.150 nan 0.000 0.489 156 H N 1.886 121.208 119.070 0.419 0.000 2.320 156 H HA 0.165 4.719 4.556 -0.003 0.000 0.309 156 H C 0.522 175.964 175.328 0.191 0.000 1.057 156 H CA 0.743 56.939 56.048 0.246 0.000 1.374 156 H CB 0.258 30.154 29.762 0.223 0.000 1.421 156 H HN 0.692 nan 8.280 nan 0.000 0.532 157 R N 0.158 120.735 120.500 0.128 0.000 2.902 157 R HA 0.146 4.484 4.340 -0.003 0.000 0.258 157 R C 1.013 177.483 176.300 0.283 0.000 1.071 157 R CA -0.494 55.628 56.100 0.036 0.000 1.024 157 R CB 1.376 31.626 30.300 -0.083 0.000 1.184 157 R HN 0.302 nan 8.270 nan 0.000 0.492 158 E N 0.624 120.981 120.200 0.262 0.000 2.265 158 E HA -0.200 4.148 4.350 -0.003 0.000 0.196 158 E C 1.536 178.180 176.600 0.073 0.000 0.996 158 E CA 0.959 57.495 56.400 0.227 0.000 0.832 158 E CB -0.011 29.793 29.700 0.173 0.000 0.756 158 E HN 0.479 nan 8.360 nan 0.000 0.491 159 I N 1.162 121.794 120.570 0.103 0.000 2.546 159 I HA -0.180 3.988 4.170 -0.003 0.000 0.255 159 I C 0.932 177.150 176.117 0.169 0.000 1.163 159 I CA 1.046 62.412 61.300 0.109 0.000 1.457 159 I CB 0.206 38.265 38.000 0.098 0.000 1.092 159 I HN -0.073 nan 8.210 nan 0.000 0.434 160 D N 1.430 121.940 120.400 0.184 0.000 2.363 160 D HA 0.092 4.731 4.640 -0.003 0.000 0.226 160 D C 0.158 176.570 176.300 0.186 0.000 1.020 160 D CA 0.547 54.688 54.000 0.235 0.000 0.892 160 D CB 0.156 41.126 40.800 0.282 0.000 0.900 160 D HN 0.328 nan 8.370 nan 0.000 0.531 161 L N -4.884 116.324 121.223 -0.026 0.000 2.491 161 L HA 0.706 5.044 4.340 -0.003 0.000 0.254 161 L C 0.707 177.299 176.870 -0.462 0.000 1.048 161 L CA -1.147 53.370 54.840 -0.537 0.000 0.855 161 L CB 1.085 42.481 42.059 -1.104 0.000 1.466 161 L HN -0.334 nan 8.230 nan 0.000 0.409 162 A N -0.466 121.919 122.820 -0.726 0.000 1.898 162 A HA 0.254 4.573 4.320 -0.003 0.000 0.214 162 A C 0.941 178.363 177.584 -0.270 0.000 1.183 162 A CA 0.773 52.618 52.037 -0.320 0.000 0.622 162 A CB -0.205 18.633 19.000 -0.271 0.000 0.824 162 A HN 0.573 nan 8.150 nan 0.000 0.444 163 R N -0.038 120.224 120.500 -0.397 0.000 2.664 163 R HA 0.249 4.587 4.340 -0.003 0.000 0.281 163 R C -2.428 173.617 176.300 -0.425 0.000 1.383 163 R CA -2.143 53.781 56.100 -0.293 0.000 1.563 163 R CB 0.320 30.520 30.300 -0.167 0.000 1.131 163 R HN 0.373 nan 8.270 nan 0.000 0.599 164 P HA -0.055 nan 4.420 nan 0.000 0.217 164 P C 0.783 177.965 177.300 -0.196 0.000 1.154 164 P CA 0.874 63.641 63.100 -0.555 0.000 0.841 164 P CB 0.581 32.090 31.700 -0.319 0.000 0.788 165 K N 0.084 120.437 120.400 -0.079 0.000 2.097 165 K HA -0.125 4.194 4.320 -0.003 0.000 0.205 165 K C 2.104 178.712 176.600 0.014 0.000 1.050 165 K CA 1.359 57.650 56.287 0.008 0.000 0.938 165 K CB -0.315 32.189 32.500 0.007 0.000 0.718 165 K HN 0.065 nan 8.250 nan 0.000 0.442 166 E N 0.294 120.480 120.200 -0.023 0.000 2.150 166 E HA -0.078 4.270 4.350 -0.003 0.000 0.193 166 E C 1.059 177.684 176.600 0.042 0.000 0.985 166 E CA 0.882 57.288 56.400 0.009 0.000 0.814 166 E CB 0.060 29.760 29.700 0.001 0.000 0.752 166 E HN 0.222 nan 8.360 nan 0.000 0.466 167 N N -0.317 118.386 118.700 0.005 0.000 2.236 167 N HA 0.012 4.751 4.740 -0.003 0.000 0.196 167 N C 0.915 176.564 175.510 0.231 0.000 1.114 167 N CA 0.497 53.601 53.050 0.090 0.000 0.859 167 N CB 0.530 38.986 38.487 -0.053 0.000 0.982 167 N HN 0.108 nan 8.380 nan 0.000 0.493 168 S N 0.495 116.345 115.700 0.250 0.000 2.440 168 S HA -0.112 4.357 4.470 -0.003 0.000 0.238 168 S C 1.580 176.299 174.600 0.200 0.000 1.010 168 S CA 0.953 59.342 58.200 0.315 0.000 0.972 168 S CB -0.103 63.227 63.200 0.216 0.000 0.774 168 S HN 0.191 nan 8.310 nan 0.000 0.501 169 N N 0.753 119.552 118.700 0.164 0.000 2.356 169 N HA 0.134 4.872 4.740 -0.003 0.000 0.178 169 N C -0.235 175.360 175.510 0.142 0.000 1.075 169 N CA -0.012 53.114 53.050 0.127 0.000 0.889 169 N CB 0.144 38.688 38.487 0.095 0.000 0.999 169 N HN 0.256 nan 8.380 nan 0.000 0.464 170 V N 1.093 121.122 119.914 0.192 0.000 2.614 170 V HA 0.136 4.254 4.120 -0.003 0.000 0.291 170 V C 0.651 176.887 176.094 0.236 0.000 1.049 170 V CA -0.596 61.829 62.300 0.208 0.000 1.038 170 V CB 1.134 33.121 31.823 0.274 0.000 0.980 170 V HN 0.167 nan 8.190 nan 0.000 0.481 171 S N 3.354 119.146 115.700 0.153 0.000 2.549 171 S HA 0.434 4.902 4.470 -0.003 0.000 0.286 171 S C 1.167 175.869 174.600 0.169 0.000 1.314 171 S CA 0.689 58.967 58.200 0.131 0.000 1.062 171 S CB 0.156 63.387 63.200 0.051 0.000 0.865 171 S HN 1.676 nan 8.310 nan 0.000 0.498 172 G N 3.341 112.283 108.800 0.237 0.000 2.231 172 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.206 172 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.206 172 G C 0.170 175.459 174.900 0.648 0.000 0.996 172 G CA 0.198 45.523 45.100 0.374 0.000 0.645 172 G HN 0.849 nan 8.290 nan 0.000 0.498 173 F N 1.143 121.277 119.950 0.306 0.000 2.944 173 F HA 0.498 5.023 4.527 -0.003 0.000 0.332 173 F C 0.612 176.490 175.800 0.130 0.000 1.215 173 F CA -0.714 57.396 58.000 0.184 0.000 1.079 173 F CB 0.345 39.385 39.000 0.068 0.000 1.272 173 F HN 0.005 nan 8.300 nan 0.000 0.509 174 L N 2.741 124.050 121.223 0.143 0.000 2.514 174 L HA 0.021 4.360 4.340 -0.003 0.000 0.280 174 L C -1.077 175.770 176.870 -0.039 0.000 1.223 174 L CA -0.221 54.655 54.840 0.061 0.000 0.864 174 L CB 0.506 42.617 42.059 0.087 0.000 1.118 174 L HN -0.001 nan 8.230 nan 0.000 0.494 175 P HA -0.135 nan 4.420 nan 0.000 0.218 175 P C 1.719 179.017 177.300 -0.004 0.000 1.148 175 P CA 0.793 63.854 63.100 -0.064 0.000 0.822 175 P CB 0.331 32.012 31.700 -0.031 0.000 0.784 176 V N -0.297 119.639 119.914 0.037 0.000 2.548 176 V HA -0.193 3.925 4.120 -0.003 0.000 0.249 176 V C 2.184 178.353 176.094 0.126 0.000 1.055 176 V CA 1.686 64.032 62.300 0.077 0.000 1.065 176 V CB -1.054 30.814 31.823 0.076 0.000 0.681 176 V HN 0.192 nan 8.190 nan 0.000 0.462 177 E N 0.210 120.483 120.200 0.121 0.000 2.028 177 E HA -0.142 4.206 4.350 -0.003 0.000 0.190 177 E C 2.456 179.161 176.600 0.176 0.000 0.984 177 E CA 0.930 57.442 56.400 0.186 0.000 0.800 177 E CB -0.173 29.641 29.700 0.189 0.000 0.758 177 E HN 0.512 nan 8.360 nan 0.000 0.448 178 R N 0.762 121.312 120.500 0.083 0.000 2.120 178 R HA -0.080 4.259 4.340 -0.003 0.000 0.234 178 R C 2.310 178.680 176.300 0.117 0.000 1.123 178 R CA 1.055 57.206 56.100 0.084 0.000 0.975 178 R CB -0.316 29.906 30.300 -0.129 0.000 0.866 178 R HN 0.106 nan 8.270 nan 0.000 0.446 179 A N 0.314 123.182 122.820 0.080 0.000 1.972 179 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 179 A C 1.861 179.495 177.584 0.084 0.000 1.169 179 A CA 1.075 53.154 52.037 0.070 0.000 0.635 179 A CB -0.680 18.357 19.000 0.062 0.000 0.810 179 A HN 0.621 nan 8.150 nan 0.000 0.446 180 W N 0.561 121.823 121.300 -0.063 0.000 2.409 180 W HA -0.086 4.573 4.660 -0.002 0.000 0.299 180 W C 1.703 178.112 176.519 -0.182 0.000 1.203 180 W CA 1.708 58.969 57.345 -0.140 0.000 1.298 180 W CB -0.162 29.153 29.460 -0.242 0.000 1.127 180 W HN 0.272 nan 8.180 nan 0.000 0.528 181 I N 0.809 121.351 120.570 -0.048 0.000 2.264 181 I HA -0.327 3.842 4.170 -0.003 0.000 0.248 181 I C 2.092 177.992 176.117 -0.362 0.000 1.111 181 I CA 1.638 62.747 61.300 -0.319 0.000 1.382 181 I CB -0.750 37.087 38.000 -0.271 0.000 1.060 181 I HN -0.050 nan 8.210 nan 0.000 0.418 182 D N 1.228 121.577 120.400 -0.086 0.000 2.103 182 D HA -0.258 4.380 4.640 -0.003 0.000 0.190 182 D C 2.070 178.269 176.300 -0.167 0.000 0.997 182 D CA 1.514 55.509 54.000 -0.008 0.000 0.833 182 D CB -0.331 40.503 40.800 0.057 0.000 0.961 182 D HN 0.297 nan 8.370 nan 0.000 0.447 183 K N -0.284 119.974 120.400 -0.236 0.000 2.063 183 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 183 K C 2.223 178.600 176.600 -0.371 0.000 1.048 183 K CA 0.948 57.065 56.287 -0.284 0.000 0.928 183 K CB -0.347 31.973 32.500 -0.300 0.000 0.713 183 K HN 0.030 nan 8.250 nan 0.000 0.442 184 F N 1.920 121.342 119.950 -0.881 0.000 2.069 184 F HA -0.169 4.356 4.527 -0.003 0.000 0.298 184 F C 1.818 177.373 175.800 -0.408 0.000 1.113 184 F CA 1.431 58.879 58.000 -0.921 0.000 1.214 184 F CB -0.495 37.551 39.000 -1.591 0.000 0.978 184 F HN -0.005 nan 8.300 nan 0.000 0.474 185 I N 0.229 120.470 120.570 -0.547 0.000 2.286 185 I HA -0.263 3.905 4.170 -0.003 0.000 0.248 185 I C 2.216 178.197 176.117 -0.227 0.000 1.115 185 I CA 1.491 62.556 61.300 -0.391 0.000 1.392 185 I CB -0.579 37.283 38.000 -0.230 0.000 1.065 185 I HN 0.181 nan 8.210 nan 0.000 0.418 186 E N 0.611 120.699 120.200 -0.187 0.000 2.333 186 E HA -0.171 4.177 4.350 -0.003 0.000 0.198 186 E C 1.324 177.845 176.600 -0.132 0.000 1.007 186 E CA 0.646 56.965 56.400 -0.134 0.000 0.845 186 E CB -0.172 29.462 29.700 -0.111 0.000 0.766 186 E HN 0.539 nan 8.360 nan 0.000 0.507 187 N N -0.311 118.315 118.700 -0.123 0.000 2.398 187 N HA 0.002 4.741 4.740 -0.003 0.000 0.188 187 N C 0.329 175.669 175.510 -0.284 0.000 1.122 187 N CA 0.481 53.479 53.050 -0.087 0.000 0.866 187 N CB 0.912 39.447 38.487 0.080 0.000 0.970 187 N HN 0.154 nan 8.380 nan 0.000 0.462 188 G N 0.858 109.442 108.800 -0.360 0.000 2.309 188 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.183 188 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.183 188 G C -0.981 173.442 174.900 -0.796 0.000 1.063 188 G CA -0.562 44.230 45.100 -0.514 0.000 0.768 188 G HN 0.280 nan 8.290 nan 0.000 0.490 189 Y N -1.568 118.569 120.300 -0.273 0.000 2.512 189 Y HA 0.665 5.213 4.550 -0.003 0.000 0.348 189 Y C 0.213 176.029 175.900 -0.140 0.000 0.990 189 Y CA -1.339 56.605 58.100 -0.260 0.000 1.033 189 Y CB 2.450 40.515 38.460 -0.659 0.000 1.259 189 Y HN 0.155 nan 8.280 nan 0.000 0.461 190 V N 1.597 121.630 119.914 0.197 0.000 2.448 190 V HA 0.188 4.306 4.120 -0.003 0.000 0.295 190 V C -0.656 175.471 176.094 0.055 0.000 1.025 190 V CA -0.961 61.404 62.300 0.109 0.000 0.859 190 V CB 1.739 33.586 31.823 0.040 0.000 0.988 190 V HN 0.720 nan 8.190 nan 0.000 0.431 191 D N 3.617 123.951 120.400 -0.109 0.000 2.398 191 D HA 0.006 4.644 4.640 -0.003 0.000 0.250 191 D C 1.660 177.905 176.300 -0.092 0.000 1.287 191 D CA 0.625 54.389 54.000 -0.394 0.000 0.992 191 D CB 1.204 41.896 40.800 -0.180 0.000 1.071 191 D HN 0.812 nan 8.370 nan 0.000 0.514 192 T N 1.383 115.926 114.554 -0.018 0.000 2.778 192 T HA -0.265 4.083 4.350 -0.003 0.000 0.269 192 T C 1.876 176.741 174.700 0.275 0.000 1.050 192 T CA 0.732 62.925 62.100 0.156 0.000 1.137 192 T CB -0.589 68.426 68.868 0.245 0.000 0.860 192 T HN 0.368 nan 8.240 nan 0.000 0.468 193 F N 2.518 122.552 119.950 0.141 0.000 2.134 193 F HA 0.077 4.603 4.527 -0.002 0.000 0.299 193 F C 2.354 178.250 175.800 0.159 0.000 1.097 193 F CA 0.988 59.105 58.000 0.195 0.000 1.264 193 F CB -0.138 38.933 39.000 0.119 0.000 1.001 193 F HN -0.041 nan 8.300 nan 0.000 0.479 194 R N 0.101 120.651 120.500 0.084 0.000 2.316 194 R HA -0.023 4.315 4.340 -0.003 0.000 0.202 194 R C 1.986 178.187 176.300 -0.165 0.000 1.029 194 R CA 0.702 56.780 56.100 -0.038 0.000 1.018 194 R CB -0.972 29.378 30.300 0.083 0.000 0.888 194 R HN 0.436 nan 8.270 nan 0.000 0.471 195 M N -1.075 118.366 119.600 -0.266 0.000 2.296 195 M HA -0.059 4.419 4.480 -0.003 0.000 0.265 195 M C 0.584 176.441 176.300 -0.738 0.000 1.064 195 M CA 1.644 56.595 55.300 -0.581 0.000 1.109 195 M CB 0.035 32.081 32.600 -0.923 0.000 1.396 195 M HN -0.007 nan 8.290 nan 0.000 0.430 196 F N -1.985 117.854 119.950 -0.184 0.000 2.784 196 F HA 0.291 4.816 4.527 -0.003 0.000 0.323 196 F C 0.504 176.147 175.800 -0.261 0.000 1.085 196 F CA -0.465 57.422 58.000 -0.188 0.000 1.196 196 F CB 0.385 39.294 39.000 -0.152 0.000 1.053 196 F HN -0.036 nan 8.300 nan 0.000 0.578 197 N N -0.177 118.365 118.700 -0.263 0.000 2.500 197 N HA 0.203 4.942 4.740 -0.003 0.000 0.291 197 N C -0.325 175.063 175.510 -0.204 0.000 1.092 197 N CA 0.114 52.972 53.050 -0.319 0.000 0.890 197 N CB 1.849 39.925 38.487 -0.685 0.000 1.466 197 N HN -0.195 nan 8.380 nan 0.000 0.507 198 S N 0.638 116.287 115.700 -0.084 0.000 2.523 198 S HA 0.148 4.616 4.470 -0.003 0.000 0.217 198 S C -0.174 174.433 174.600 0.012 0.000 0.996 198 S CA -0.313 57.871 58.200 -0.026 0.000 0.921 198 S CB 0.328 63.512 63.200 -0.026 0.000 0.829 198 S HN 0.539 nan 8.310 nan 0.000 0.495 199 D N 3.461 123.869 120.400 0.015 0.000 2.382 199 D HA 0.266 4.904 4.640 -0.003 0.000 0.245 199 D C -2.249 174.074 176.300 0.038 0.000 1.120 199 D CA -1.247 52.769 54.000 0.026 0.000 0.890 199 D CB 0.462 41.277 40.800 0.024 0.000 1.201 199 D HN 0.108 nan 8.370 nan 0.000 0.433 200 P HA 0.193 nan 4.420 nan 0.000 0.293 200 P C 0.874 178.098 177.300 -0.127 0.000 1.298 200 P CA -0.184 62.912 63.100 -0.007 0.000 0.757 200 P CB 0.394 32.112 31.700 0.029 0.000 1.262 201 G N -2.409 106.212 108.800 -0.300 0.000 2.196 201 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.268 201 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.268 201 G C -0.026 174.273 174.900 -1.002 0.000 0.975 201 G CA -0.029 44.699 45.100 -0.621 0.000 0.648 201 G HN 0.552 nan 8.290 nan 0.000 0.538 202 Q N 0.190 119.536 119.800 -0.758 0.000 2.406 202 Q HA 0.556 4.894 4.340 -0.003 0.000 0.242 202 Q C -0.400 175.278 176.000 -0.538 0.000 1.036 202 Q CA 0.114 55.671 55.803 -0.410 0.000 0.904 202 Q CB 0.377 29.150 28.738 0.059 0.000 1.244 202 Q HN 0.645 nan 8.270 nan 0.000 0.478 203 Y N -0.783 119.476 120.300 -0.068 0.000 2.633 203 Y HA 0.362 4.911 4.550 -0.002 0.000 0.339 203 Y C 1.346 176.967 175.900 -0.465 0.000 1.045 203 Y CA -0.948 56.983 58.100 -0.281 0.000 1.098 203 Y CB 1.749 39.986 38.460 -0.370 0.000 1.296 203 Y HN 0.475 nan 8.280 nan 0.000 0.494 204 T N -4.413 109.883 114.554 -0.430 0.000 2.969 204 T HA 0.100 4.448 4.350 -0.003 0.000 0.258 204 T C -0.668 173.696 174.700 -0.559 0.000 0.962 204 T CA -0.153 61.700 62.100 -0.411 0.000 0.903 204 T CB 0.237 69.016 68.868 -0.147 0.000 1.177 204 T HN 0.589 nan 8.240 nan 0.000 0.511 205 W N 0.971 121.711 121.300 -0.934 0.000 2.819 205 W HA 0.649 5.307 4.660 -0.004 0.000 0.337 205 W C -2.225 173.764 176.519 -0.884 0.000 1.077 205 W CA -1.381 55.471 57.345 -0.822 0.000 1.226 205 W CB 1.322 30.345 29.460 -0.728 0.000 1.419 205 W HN 0.078 nan 8.180 nan 0.000 0.502 206 W N 4.125 124.662 121.300 -1.272 0.000 3.022 206 W HA 0.355 5.013 4.660 -0.003 0.000 0.335 206 W C -0.301 175.081 176.519 -1.896 0.000 1.133 206 W CA -1.218 55.387 57.345 -1.233 0.000 1.219 206 W CB 1.935 31.049 29.460 -0.577 0.000 1.409 206 W HN 0.222 nan 8.180 nan 0.000 0.507 207 S N 1.191 116.126 115.700 -1.274 0.000 2.549 207 S HA 0.087 4.556 4.470 -0.003 0.000 0.283 207 S C 0.803 175.208 174.600 -0.326 0.000 1.320 207 S CA 0.037 57.772 58.200 -0.774 0.000 1.058 207 S CB 0.396 63.430 63.200 -0.276 0.000 0.882 207 S HN 0.417 nan 8.310 nan 0.000 0.498 208 Y N 3.435 123.636 120.300 -0.164 0.000 2.220 208 Y HA -0.083 4.466 4.550 -0.003 0.000 0.291 208 Y C 2.550 178.423 175.900 -0.045 0.000 1.129 208 Y CA 0.914 58.968 58.100 -0.078 0.000 1.161 208 Y CB -0.009 38.438 38.460 -0.022 0.000 0.997 208 Y HN 0.647 nan 8.280 nan 0.000 0.522 209 R N -0.490 120.099 120.500 0.149 0.000 2.133 209 R HA -0.177 4.162 4.340 -0.003 0.000 0.247 209 R C 1.692 178.027 176.300 0.058 0.000 1.151 209 R CA 1.961 58.117 56.100 0.092 0.000 0.971 209 R CB -0.573 29.779 30.300 0.086 0.000 0.866 209 R HN 0.357 nan 8.270 nan 0.000 0.447 210 T N -3.565 111.015 114.554 0.043 0.000 3.084 210 T HA 0.284 4.632 4.350 -0.003 0.000 0.270 210 T C 0.141 174.852 174.700 0.018 0.000 1.008 210 T CA -0.543 61.575 62.100 0.029 0.000 0.900 210 T CB 0.324 69.210 68.868 0.031 0.000 1.084 210 T HN 0.128 nan 8.240 nan 0.000 0.538 211 R N 0.372 120.886 120.500 0.023 0.000 3.525 211 R HA -0.198 4.140 4.340 -0.003 0.000 0.276 211 R C 1.428 177.713 176.300 -0.025 0.000 1.116 211 R CA 0.386 56.489 56.100 0.006 0.000 0.745 211 R CB -2.155 28.145 30.300 -0.000 0.000 1.185 211 R HN 0.582 nan 8.270 nan 0.000 0.454 212 A N 0.556 123.358 122.820 -0.030 0.000 1.940 212 A HA -0.196 4.122 4.320 -0.003 0.000 0.219 212 A C 2.004 179.564 177.584 -0.040 0.000 1.176 212 A CA 1.672 53.704 52.037 -0.009 0.000 0.631 212 A CB -0.394 18.605 19.000 -0.003 0.000 0.814 212 A HN 0.482 nan 8.150 nan 0.000 0.446 213 R N -0.068 120.318 120.500 -0.190 0.000 2.159 213 R HA -0.171 4.167 4.340 -0.003 0.000 0.237 213 R C 1.900 177.954 176.300 -0.411 0.000 1.131 213 R CA 1.690 57.428 56.100 -0.603 0.000 0.982 213 R CB -0.214 29.641 30.300 -0.742 0.000 0.868 213 R HN 0.730 nan 8.270 nan 0.000 0.453 214 E N -0.432 119.643 120.200 -0.208 0.000 2.106 214 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 214 E C 2.100 178.653 176.600 -0.078 0.000 0.984 214 E CA 0.897 57.216 56.400 -0.134 0.000 0.806 214 E CB -0.014 29.637 29.700 -0.081 0.000 0.750 214 E HN 0.318 nan 8.360 nan 0.000 0.458 215 R N 0.488 120.965 120.500 -0.038 0.000 2.115 215 R HA -0.052 4.286 4.340 -0.003 0.000 0.226 215 R C 0.727 177.063 176.300 0.060 0.000 1.100 215 R CA 0.978 57.087 56.100 0.015 0.000 0.980 215 R CB -0.218 30.105 30.300 0.037 0.000 0.875 215 R HN 0.214 nan 8.270 nan 0.000 0.445 216 N N -0.840 117.903 118.700 0.073 0.000 2.815 216 N HA -0.141 4.597 4.740 -0.003 0.000 0.249 216 N C -1.430 174.330 175.510 0.416 0.000 1.114 216 N CA -0.119 53.098 53.050 0.278 0.000 0.717 216 N CB -0.671 37.954 38.487 0.229 0.000 1.074 216 N HN -0.103 nan 8.380 nan 0.000 0.555 217 V N 1.026 121.110 119.914 0.284 0.000 2.427 217 V HA 0.717 4.835 4.120 -0.003 0.000 0.268 217 V C 1.276 177.465 176.094 0.158 0.000 1.046 217 V CA 0.750 63.143 62.300 0.155 0.000 0.970 217 V CB 0.823 32.697 31.823 0.086 0.000 1.001 217 V HN 0.460 nan 8.190 nan 0.000 0.476 218 G N 4.051 112.648 108.800 -0.337 0.000 2.600 218 G HA2 0.615 4.573 3.960 -0.003 0.000 0.293 218 G HA3 0.615 4.573 3.960 -0.003 0.000 0.293 218 G C -2.419 171.996 174.900 -0.808 0.000 1.408 218 G CA -0.668 44.120 45.100 -0.520 0.000 0.782 218 G HN 0.448 nan 8.290 nan 0.000 0.482 219 W N -0.364 120.573 121.300 -0.604 0.000 2.844 219 W HA 0.729 5.387 4.660 -0.002 0.000 0.340 219 W C 0.200 176.635 176.519 -0.139 0.000 1.093 219 W CA -1.117 56.062 57.345 -0.276 0.000 1.212 219 W CB 1.894 31.354 29.460 -0.001 0.000 1.422 219 W HN 0.480 nan 8.180 nan 0.000 0.515 220 R N 2.814 123.431 120.500 0.194 0.000 2.230 220 R HA 0.412 4.750 4.340 -0.003 0.000 0.337 220 R C 0.076 176.367 176.300 -0.015 0.000 1.063 220 R CA -0.015 56.084 56.100 -0.002 0.000 0.935 220 R CB 0.002 30.254 30.300 -0.079 0.000 1.121 220 R HN 0.750 nan 8.270 nan 0.000 0.486 221 L N 2.067 123.294 121.223 0.006 0.000 2.672 221 L HA 0.313 4.651 4.340 -0.003 0.000 0.236 221 L C -0.436 176.550 176.870 0.194 0.000 1.092 221 L CA -0.000 54.952 54.840 0.186 0.000 0.887 221 L CB 0.518 42.692 42.059 0.192 0.000 1.168 221 L HN 0.501 nan 8.230 nan 0.000 0.502 222 D N -0.518 119.849 120.400 -0.056 0.000 2.217 222 D HA 0.513 5.151 4.640 -0.003 0.000 0.243 222 D C -1.152 175.024 176.300 -0.207 0.000 1.054 222 D CA -0.008 54.031 54.000 0.065 0.000 0.838 222 D CB 1.251 42.103 40.800 0.086 0.000 1.162 222 D HN -0.135 nan 8.370 nan 0.000 0.472 223 Y N 0.578 120.991 120.300 0.188 0.000 2.553 223 Y HA 0.519 5.067 4.550 -0.003 0.000 0.347 223 Y C -0.894 175.041 175.900 0.059 0.000 1.019 223 Y CA -1.130 56.986 58.100 0.027 0.000 1.032 223 Y CB 1.437 39.780 38.460 -0.194 0.000 1.284 223 Y HN 0.299 nan 8.280 nan 0.000 0.466 224 F N 2.177 122.250 119.950 0.206 0.000 2.444 224 F HA 0.579 5.105 4.527 -0.002 0.000 0.342 224 F C -0.988 174.856 175.800 0.072 0.000 1.121 224 F CA -0.632 57.517 58.000 0.248 0.000 0.997 224 F CB 0.856 39.969 39.000 0.188 0.000 1.130 224 F HN 0.261 nan 8.300 nan 0.000 0.454 225 F N 3.091 123.372 119.950 0.552 0.000 2.532 225 F HA 0.699 5.224 4.527 -0.003 0.000 0.321 225 F C -0.406 175.650 175.800 0.426 0.000 1.089 225 F CA -1.058 57.187 58.000 0.408 0.000 0.926 225 F CB 2.018 41.260 39.000 0.402 0.000 1.168 225 F HN 0.193 nan 8.300 nan 0.000 0.459 226 V N 0.326 120.558 119.914 0.532 0.000 2.914 226 V HA 0.575 4.693 4.120 -0.003 0.000 0.314 226 V C -0.801 175.555 176.094 0.436 0.000 1.084 226 V CA -1.183 61.405 62.300 0.480 0.000 0.963 226 V CB 1.796 33.886 31.823 0.445 0.000 1.025 226 V HN 0.772 nan 8.190 nan 0.000 0.432 227 N N 2.234 121.173 118.700 0.398 0.000 2.492 227 N HA 0.018 4.757 4.740 -0.003 0.000 0.262 227 N C 0.845 176.406 175.510 0.086 0.000 1.202 227 N CA 0.392 53.514 53.050 0.121 0.000 0.926 227 N CB 1.154 39.677 38.487 0.059 0.000 1.078 227 N HN 0.989 nan 8.380 nan 0.000 0.454 228 E N 1.474 121.639 120.200 -0.059 0.000 2.209 228 E HA -0.271 4.077 4.350 -0.003 0.000 0.196 228 E C 0.322 176.930 176.600 0.014 0.000 0.993 228 E CA 1.368 57.752 56.400 -0.027 0.000 0.819 228 E CB -0.203 29.444 29.700 -0.088 0.000 0.745 228 E HN 0.679 nan 8.360 nan 0.000 0.477 229 E N 0.383 120.602 120.200 0.032 0.000 2.153 229 E HA -0.126 4.222 4.350 -0.003 0.000 0.194 229 E C 1.342 178.037 176.600 0.160 0.000 0.988 229 E CA 1.112 57.556 56.400 0.073 0.000 0.811 229 E CB -0.263 29.479 29.700 0.070 0.000 0.746 229 E HN 0.354 nan 8.360 nan 0.000 0.466 230 F N 0.945 120.917 119.950 0.036 0.000 2.765 230 F HA 0.199 4.724 4.527 -0.003 0.000 0.302 230 F C 1.742 177.570 175.800 0.048 0.000 1.111 230 F CA 0.210 58.246 58.000 0.060 0.000 1.359 230 F CB 0.235 39.294 39.000 0.099 0.000 1.097 230 F HN -0.194 nan 8.300 nan 0.000 0.577 231 K N 0.357 120.779 120.400 0.037 0.000 2.160 231 K HA -0.164 4.154 4.320 -0.003 0.000 0.206 231 K C 2.147 178.681 176.600 -0.110 0.000 1.047 231 K CA 1.596 57.868 56.287 -0.025 0.000 0.930 231 K CB -0.743 31.750 32.500 -0.011 0.000 0.720 231 K HN 0.393 nan 8.250 nan 0.000 0.450 232 G N 0.862 109.581 108.800 -0.135 0.000 2.470 232 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.220 232 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.220 232 G C 1.120 175.914 174.900 -0.177 0.000 1.121 232 G CA 0.471 45.496 45.100 -0.125 0.000 0.766 232 G HN 0.327 nan 8.290 nan 0.000 0.553 233 K N -0.245 119.937 120.400 -0.364 0.000 2.404 233 K HA 0.198 4.517 4.320 -0.003 0.000 0.194 233 K C 0.249 176.674 176.600 -0.292 0.000 1.023 233 K CA -0.244 55.795 56.287 -0.415 0.000 1.094 233 K CB 1.004 33.045 32.500 -0.765 0.000 0.841 233 K HN 0.168 nan 8.250 nan 0.000 0.523 234 V N 2.253 122.061 119.914 -0.177 0.000 2.389 234 V HA 0.068 4.186 4.120 -0.003 0.000 0.264 234 V C 0.919 177.070 176.094 0.096 0.000 1.049 234 V CA 0.065 62.355 62.300 -0.017 0.000 0.932 234 V CB 1.008 32.881 31.823 0.083 0.000 1.011 234 V HN 0.145 nan 8.190 nan 0.000 0.475 235 K N 5.894 126.286 120.400 -0.013 0.000 2.128 235 K HA 0.224 4.543 4.320 -0.003 0.000 0.202 235 K C 0.715 177.112 176.600 -0.339 0.000 1.050 235 K CA 0.527 56.769 56.287 -0.077 0.000 0.966 235 K CB 0.324 32.771 32.500 -0.088 0.000 0.759 235 K HN 0.661 nan 8.250 nan 0.000 0.454 236 R N -0.490 119.831 120.500 -0.299 0.000 2.725 236 R HA 0.271 4.609 4.340 -0.003 0.000 0.277 236 R C -1.393 174.865 176.300 -0.069 0.000 0.987 236 R CA -0.536 55.322 56.100 -0.404 0.000 0.901 236 R CB 2.204 32.371 30.300 -0.223 0.000 1.207 236 R HN -0.088 nan 8.270 nan 0.000 0.463 237 S N 2.478 118.190 115.700 0.019 0.000 2.446 237 S HA 0.385 4.853 4.470 -0.003 0.000 0.230 237 S C -1.650 173.280 174.600 0.551 0.000 1.051 237 S CA -0.801 57.590 58.200 0.318 0.000 1.113 237 S CB 0.227 63.650 63.200 0.371 0.000 1.184 237 S HN 0.585 nan 8.310 nan 0.000 0.435 238 W N 4.064 125.499 121.300 0.225 0.000 3.055 238 W HA 0.865 5.523 4.660 -0.003 0.000 0.340 238 W C -1.712 174.968 176.519 0.268 0.000 1.180 238 W CA -1.306 56.226 57.345 0.312 0.000 1.077 238 W CB 0.686 30.229 29.460 0.138 0.000 1.479 238 W HN 0.333 nan 8.180 nan 0.000 0.593 239 I N 2.630 123.352 120.570 0.253 0.000 2.382 239 I HA 0.158 4.326 4.170 -0.003 0.000 0.285 239 I C -0.624 175.563 176.117 0.117 0.000 1.007 239 I CA -1.036 60.270 61.300 0.009 0.000 1.142 239 I CB 1.352 39.339 38.000 -0.022 0.000 1.289 239 I HN 0.260 nan 8.210 nan 0.000 0.453 240 L N 6.123 127.335 121.223 -0.018 0.000 2.388 240 L HA 0.034 4.372 4.340 -0.003 0.000 0.252 240 L C 1.512 178.412 176.870 0.051 0.000 1.357 240 L CA 0.391 55.293 54.840 0.103 0.000 1.214 240 L CB -0.568 41.533 42.059 0.071 0.000 1.392 240 L HN 0.669 nan 8.230 nan 0.000 0.432 241 S N -2.092 113.681 115.700 0.122 0.000 2.631 241 S HA -0.013 4.455 4.470 -0.003 0.000 0.217 241 S C 1.058 175.676 174.600 0.030 0.000 0.958 241 S CA 0.123 58.408 58.200 0.142 0.000 0.920 241 S CB -0.215 63.128 63.200 0.239 0.000 0.776 241 S HN 0.671 nan 8.310 nan 0.000 0.517 242 D N 0.742 121.154 120.400 0.021 0.000 2.379 242 D HA 0.065 4.704 4.640 -0.003 0.000 0.208 242 D C 0.098 176.372 176.300 -0.043 0.000 1.065 242 D CA -0.126 53.865 54.000 -0.014 0.000 0.848 242 D CB -0.095 40.720 40.800 0.026 0.000 0.949 242 D HN 0.288 nan 8.370 nan 0.000 0.509 243 V N 2.585 122.442 119.914 -0.096 0.000 2.427 243 V HA 0.182 4.301 4.120 -0.003 0.000 0.268 243 V C 0.608 176.575 176.094 -0.212 0.000 1.046 243 V CA -0.231 61.931 62.300 -0.231 0.000 0.970 243 V CB 0.853 32.356 31.823 -0.534 0.000 1.001 243 V HN 0.103 nan 8.190 nan 0.000 0.476 244 M N 2.803 122.350 119.600 -0.088 0.000 2.527 244 M HA 0.690 5.168 4.480 -0.003 0.000 0.283 244 M C 1.272 177.685 176.300 0.188 0.000 1.188 244 M CA 0.000 55.322 55.300 0.037 0.000 0.941 244 M CB 0.738 33.352 32.600 0.022 0.000 1.498 244 M HN 0.798 nan 8.290 nan 0.000 0.510 245 G N -0.160 108.778 108.800 0.229 0.000 2.296 245 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.188 245 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.188 245 G C 0.101 175.140 174.900 0.231 0.000 1.000 245 G CA 0.256 45.497 45.100 0.235 0.000 0.672 245 G HN 0.876 nan 8.290 nan 0.000 0.483 246 S N -0.297 115.600 115.700 0.328 0.000 2.651 246 S HA 0.520 4.988 4.470 -0.003 0.000 0.279 246 S C 0.650 175.378 174.600 0.212 0.000 1.148 246 S CA 0.662 59.028 58.200 0.276 0.000 0.837 246 S CB 1.469 64.773 63.200 0.174 0.000 1.138 246 S HN 0.349 nan 8.310 nan 0.000 0.478 247 D N 0.439 120.841 120.400 0.004 0.000 2.312 247 D HA -0.033 4.605 4.640 -0.003 0.000 0.211 247 D C 0.333 176.608 176.300 -0.041 0.000 0.964 247 D CA 1.029 54.785 54.000 -0.405 0.000 0.877 247 D CB -0.437 39.961 40.800 -0.669 0.000 0.924 247 D HN 0.579 nan 8.370 nan 0.000 0.515 248 H N -0.265 118.985 119.070 0.300 0.000 2.525 248 H HA 0.412 4.966 4.556 -0.003 0.000 0.340 248 H C 0.299 175.958 175.328 0.552 0.000 1.168 248 H CA -0.856 55.441 56.048 0.415 0.000 1.247 248 H CB 1.878 31.870 29.762 0.383 0.000 1.568 248 H HN 0.199 nan 8.280 nan 0.000 0.536 249 C N 1.296 120.900 119.300 0.506 0.000 2.399 249 C HA 0.569 5.027 4.460 -0.003 0.000 0.348 249 C C -2.438 172.441 174.990 -0.185 0.000 1.183 249 C CA -2.378 56.722 59.018 0.136 0.000 2.023 249 C CB 1.903 29.787 27.740 0.240 0.000 2.361 249 C HN 0.519 nan 8.230 nan 0.000 0.521 250 P HA 0.441 nan 4.420 nan 0.000 0.274 250 P C -0.707 176.477 177.300 -0.193 0.000 1.231 250 P CA 0.101 62.905 63.100 -0.494 0.000 0.790 250 P CB 0.661 31.959 31.700 -0.669 0.000 0.951 251 I N -1.965 118.556 120.570 -0.082 0.000 2.740 251 I HA 0.871 5.040 4.170 -0.003 0.000 0.303 251 I C -0.162 175.909 176.117 -0.077 0.000 1.044 251 I CA -1.067 60.163 61.300 -0.117 0.000 1.064 251 I CB 2.463 40.450 38.000 -0.021 0.000 1.249 251 I HN 0.291 nan 8.210 nan 0.000 0.433 252 G N 4.240 112.716 108.800 -0.541 0.000 2.524 252 G HA2 0.710 4.668 3.960 -0.003 0.000 0.310 252 G HA3 0.710 4.668 3.960 -0.003 0.000 0.310 252 G C -1.919 172.501 174.900 -0.800 0.000 1.279 252 G CA -0.684 43.856 45.100 -0.934 0.000 0.974 252 G HN 0.619 nan 8.290 nan 0.000 0.484 253 L N 0.404 121.249 121.223 -0.630 0.000 2.408 253 L HA 0.620 4.958 4.340 -0.003 0.000 0.268 253 L C -0.526 176.284 176.870 -0.100 0.000 0.986 253 L CA -0.513 54.001 54.840 -0.543 0.000 0.820 253 L CB 2.287 43.511 42.059 -1.392 0.000 1.303 253 L HN 0.572 nan 8.230 nan 0.000 0.411 254 E N 5.035 125.265 120.200 0.051 0.000 2.176 254 E HA 0.559 4.908 4.350 -0.003 0.000 0.267 254 E C -1.230 175.347 176.600 -0.037 0.000 0.893 254 E CA -0.612 55.812 56.400 0.040 0.000 0.761 254 E CB 2.190 31.923 29.700 0.054 0.000 1.133 254 E HN 0.574 nan 8.360 nan 0.000 0.409 255 I N -0.291 120.256 120.570 -0.038 0.000 2.509 255 I HA 0.513 4.682 4.170 -0.003 0.000 0.293 255 I C -0.450 175.654 176.117 -0.022 0.000 1.020 255 I CA -1.102 60.166 61.300 -0.054 0.000 1.088 255 I CB 1.833 39.799 38.000 -0.057 0.000 1.267 255 I HN 0.286 nan 8.210 nan 0.000 0.430 256 E N 5.439 125.610 120.200 -0.049 0.000 2.167 256 E HA 0.570 4.918 4.350 -0.003 0.000 0.284 256 E C -1.628 174.975 176.600 0.006 0.000 1.016 256 E CA -0.302 56.086 56.400 -0.020 0.000 0.817 256 E CB 1.264 30.942 29.700 -0.038 0.000 1.080 256 E HN 0.648 nan 8.360 nan 0.000 0.397 257 L N 4.388 125.647 121.223 0.061 0.000 2.230 257 L HA 0.566 4.904 4.340 -0.003 0.000 0.255 257 L C -0.768 176.164 176.870 0.104 0.000 1.039 257 L CA -1.013 53.900 54.840 0.122 0.000 0.846 257 L CB 1.108 43.289 42.059 0.204 0.000 1.419 257 L HN 0.778 nan 8.230 nan 0.000 0.435 258 L N 0.000 121.300 121.223 0.128 0.000 2.949 258 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 258 L CA 0.000 54.900 54.840 0.099 0.000 0.813 258 L CB 0.000 42.116 42.059 0.095 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502