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 2jkz_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKQYISYNNV HQLCQVSAER IKNFKPDLII AIGGGGFIPA RILRTFLKEP DATA SEQUENCE GVPTIRIFAI ILSLYEDXXX XXXXXXXXXV KVSRTQWIDY EQCKLDLVGK DATA SEQUENCE NVLIVDEVDD TRTTLHYALS ELEKDAAEQA KAKGIDTEKS PEMKTNFGIF DATA SEQUENCE VLHDKQKPKK ADLPAEMLND KNRYFAAKTV PDKWYAYPWE STDIVFHTRM DATA SEQUENCE AIEQGNDIFI PEQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.214 176.300 -0.143 0.000 2.045 5 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 5 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 6 K N 1.232 121.510 120.400 -0.203 0.000 2.087 6 K HA 0.497 4.816 4.320 -0.000 0.000 0.255 6 K C -0.020 176.214 176.600 -0.610 0.000 0.988 6 K CA -0.838 55.206 56.287 -0.405 0.000 0.915 6 K CB 1.161 33.327 32.500 -0.557 0.000 1.043 6 K HN 0.190 nan 8.250 nan 0.000 0.457 7 Q N 2.188 121.544 119.800 -0.741 0.000 2.368 7 Q HA 0.221 4.561 4.340 -0.000 0.000 0.263 7 Q C -1.305 174.293 176.000 -0.670 0.000 1.009 7 Q CA -0.416 54.995 55.803 -0.653 0.000 0.818 7 Q CB 0.948 29.194 28.738 -0.821 0.000 1.239 7 Q HN 0.431 nan 8.270 nan 0.000 0.464 8 Y N 2.553 122.653 120.300 -0.332 0.000 2.365 8 Y HA 0.252 4.801 4.550 -0.000 0.000 0.340 8 Y C 0.590 176.320 175.900 -0.283 0.000 1.016 8 Y CA -0.343 57.467 58.100 -0.484 0.000 1.196 8 Y CB 0.825 38.871 38.460 -0.690 0.000 1.167 8 Y HN 0.359 nan 8.280 nan 0.000 0.509 9 I N 3.442 123.979 120.570 -0.055 0.000 2.354 9 I HA 0.230 4.399 4.170 -0.000 0.000 0.292 9 I C 0.277 176.465 176.117 0.119 0.000 0.989 9 I CA -0.665 60.663 61.300 0.047 0.000 1.188 9 I CB 1.442 39.432 38.000 -0.017 0.000 1.342 9 I HN 0.608 nan 8.210 nan 0.000 0.457 10 S N 5.092 120.858 115.700 0.111 0.000 2.632 10 S HA 0.321 4.791 4.470 -0.000 0.000 0.271 10 S C 0.993 175.652 174.600 0.099 0.000 1.260 10 S CA -0.241 58.020 58.200 0.103 0.000 1.010 10 S CB 1.129 64.406 63.200 0.129 0.000 0.965 10 S HN 0.436 nan 8.310 nan 0.000 0.534 11 Y N 1.946 122.326 120.300 0.134 0.000 2.097 11 Y HA -0.122 4.428 4.550 -0.000 0.000 0.282 11 Y C 2.479 178.499 175.900 0.200 0.000 1.152 11 Y CA 2.287 60.496 58.100 0.182 0.000 1.136 11 Y CB -1.067 37.486 38.460 0.155 0.000 0.975 11 Y HN 0.678 nan 8.280 nan 0.000 0.498 12 N N -0.008 118.879 118.700 0.311 0.000 2.258 12 N HA -0.211 4.529 4.740 -0.000 0.000 0.187 12 N C 1.690 177.331 175.510 0.218 0.000 1.012 12 N CA 1.213 54.389 53.050 0.210 0.000 0.870 12 N CB -0.397 38.157 38.487 0.111 0.000 0.977 12 N HN 0.400 nan 8.380 nan 0.000 0.434 13 N N 0.486 119.321 118.700 0.224 0.000 2.109 13 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 13 N C 1.459 177.152 175.510 0.304 0.000 1.034 13 N CA 1.057 54.258 53.050 0.253 0.000 0.846 13 N CB -0.094 38.551 38.487 0.263 0.000 1.010 13 N HN -0.008 nan 8.380 nan 0.000 0.425 14 V N 1.000 121.097 119.914 0.304 0.000 2.380 14 V HA -0.231 3.888 4.120 -0.000 0.000 0.251 14 V C 2.306 178.595 176.094 0.325 0.000 1.063 14 V CA 2.094 64.582 62.300 0.314 0.000 1.055 14 V CB -1.016 31.047 31.823 0.399 0.000 0.657 14 V HN 0.462 nan 8.190 nan 0.000 0.455 15 H N 0.087 119.312 119.070 0.259 0.000 2.326 15 H HA -0.128 4.427 4.556 -0.000 0.000 0.301 15 H C 2.446 177.908 175.328 0.223 0.000 1.081 15 H CA 1.955 58.156 56.048 0.256 0.000 1.334 15 H CB 0.075 29.964 29.762 0.213 0.000 1.385 15 H HN 0.447 nan 8.280 nan 0.000 0.504 16 Q N -0.127 119.799 119.800 0.209 0.000 2.172 16 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 16 Q C 2.453 178.543 176.000 0.150 0.000 0.964 16 Q CA 0.903 56.687 55.803 -0.031 0.000 0.855 16 Q CB 0.170 28.561 28.738 -0.578 0.000 0.918 16 Q HN 0.530 nan 8.270 nan 0.000 0.444 17 L N -0.100 121.317 121.223 0.323 0.000 2.017 17 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 17 L C 2.604 179.617 176.870 0.238 0.000 1.073 17 L CA 0.968 56.024 54.840 0.361 0.000 0.745 17 L CB -0.698 41.547 42.059 0.309 0.000 0.894 17 L HN 0.345 nan 8.230 nan 0.000 0.432 18 C N -0.585 118.841 119.300 0.210 0.000 2.432 18 C HA -0.214 4.246 4.460 -0.000 0.000 0.277 18 C C 2.893 177.826 174.990 -0.096 0.000 1.249 18 C CA 0.973 60.097 59.018 0.176 0.000 1.725 18 C CB -0.792 27.076 27.740 0.214 0.000 2.028 18 C HN 0.561 nan 8.230 nan 0.000 0.477 19 Q N 0.852 120.466 119.800 -0.309 0.000 2.029 19 Q HA -0.247 4.093 4.340 -0.000 0.000 0.209 19 Q C 2.275 177.969 176.000 -0.511 0.000 0.999 19 Q CA 3.288 58.516 55.803 -0.957 0.000 0.857 19 Q CB -0.175 28.051 28.738 -0.854 0.000 0.926 19 Q HN 0.663 nan 8.270 nan 0.000 0.415 20 V N -1.885 117.915 119.914 -0.191 0.000 2.343 20 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 20 V C 2.067 178.100 176.094 -0.102 0.000 1.051 20 V CA 2.157 64.412 62.300 -0.076 0.000 1.036 20 V CB -0.950 30.934 31.823 0.102 0.000 0.654 20 V HN 0.270 nan 8.190 nan 0.000 0.451 21 S N 1.061 116.699 115.700 -0.103 0.000 2.419 21 S HA -0.001 4.469 4.470 -0.000 0.000 0.233 21 S C 2.282 176.669 174.600 -0.356 0.000 1.016 21 S CA 1.410 59.492 58.200 -0.197 0.000 0.974 21 S CB -0.663 62.382 63.200 -0.258 0.000 0.786 21 S HN 0.979 nan 8.310 nan 0.000 0.492 22 A N 1.962 124.581 122.820 -0.334 0.000 1.917 22 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 22 A C 2.134 179.577 177.584 -0.234 0.000 1.182 22 A CA 1.497 53.354 52.037 -0.300 0.000 0.633 22 A CB -0.452 18.402 19.000 -0.244 0.000 0.819 22 A HN 0.327 nan 8.150 nan 0.000 0.448 23 E N 0.000 120.094 120.200 -0.177 0.000 2.007 23 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 23 E C 2.272 178.829 176.600 -0.072 0.000 0.999 23 E CA 1.257 57.595 56.400 -0.103 0.000 0.811 23 E CB -0.516 29.143 29.700 -0.069 0.000 0.762 23 E HN 0.650 nan 8.360 nan 0.000 0.450 24 R N 0.434 120.917 120.500 -0.028 0.000 2.119 24 R HA -0.120 4.220 4.340 -0.000 0.000 0.246 24 R C 2.587 178.924 176.300 0.062 0.000 1.146 24 R CA 1.287 57.463 56.100 0.127 0.000 0.962 24 R CB -0.689 29.788 30.300 0.295 0.000 0.863 24 R HN 0.238 nan 8.270 nan 0.000 0.442 25 I N 1.141 121.462 120.570 -0.414 0.000 2.361 25 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 25 I C 2.274 178.214 176.117 -0.294 0.000 1.133 25 I CA 1.205 62.012 61.300 -0.822 0.000 1.413 25 I CB -0.213 37.225 38.000 -0.936 0.000 1.073 25 I HN 0.164 nan 8.210 nan 0.000 0.424 26 K N 0.643 120.948 120.400 -0.159 0.000 2.360 26 K HA -0.171 4.148 4.320 -0.000 0.000 0.201 26 K C 1.662 178.264 176.600 0.002 0.000 1.046 26 K CA 0.870 57.119 56.287 -0.064 0.000 0.940 26 K CB -0.038 32.432 32.500 -0.050 0.000 0.748 26 K HN 0.399 nan 8.250 nan 0.000 0.465 27 N N 0.579 119.312 118.700 0.055 0.000 2.081 27 N HA -0.155 4.584 4.740 -0.000 0.000 0.191 27 N C 1.518 177.106 175.510 0.130 0.000 1.053 27 N CA 0.908 54.018 53.050 0.101 0.000 0.846 27 N CB -0.669 37.915 38.487 0.161 0.000 1.032 27 N HN 0.081 nan 8.380 nan 0.000 0.431 28 F N 2.133 122.120 119.950 0.063 0.000 2.244 28 F HA -0.263 4.263 4.527 -0.000 0.000 0.301 28 F C 0.769 176.565 175.800 -0.007 0.000 1.050 28 F CA 1.347 59.384 58.000 0.062 0.000 1.345 28 F CB -0.131 38.917 39.000 0.081 0.000 1.070 28 F HN 0.083 nan 8.300 nan 0.000 0.519 29 K N 0.778 121.207 120.400 0.048 0.000 4.040 29 K HA -0.183 4.137 4.320 -0.000 0.000 0.279 29 K C -2.460 174.102 176.600 -0.065 0.000 0.890 29 K CA 0.255 56.520 56.287 -0.036 0.000 0.782 29 K CB -1.088 31.357 32.500 -0.092 0.000 1.613 29 K HN 0.216 nan 8.250 nan 0.000 0.440 30 P HA 0.026 nan 4.420 nan 0.000 0.268 30 P C -0.504 176.830 177.300 0.056 0.000 1.205 30 P CA 0.146 63.371 63.100 0.208 0.000 0.771 30 P CB 0.777 32.633 31.700 0.261 0.000 0.858 31 D N 1.302 121.725 120.400 0.039 0.000 2.355 31 D HA 0.164 4.804 4.640 -0.000 0.000 0.206 31 D C 0.474 176.808 176.300 0.056 0.000 1.010 31 D CA 0.667 54.675 54.000 0.013 0.000 0.875 31 D CB 0.067 40.850 40.800 -0.028 0.000 0.966 31 D HN 0.400 nan 8.370 nan 0.000 0.512 32 L N -2.772 118.506 121.223 0.091 0.000 2.710 32 L HA 0.517 4.857 4.340 -0.000 0.000 0.260 32 L C -1.743 175.209 176.870 0.137 0.000 0.993 32 L CA -1.087 53.837 54.840 0.140 0.000 0.877 32 L CB 1.792 43.965 42.059 0.190 0.000 1.461 32 L HN -0.315 nan 8.230 nan 0.000 0.413 33 I N 2.195 122.849 120.570 0.140 0.000 2.433 33 I HA 0.511 4.680 4.170 -0.000 0.000 0.292 33 I C -0.691 175.498 176.117 0.120 0.000 1.001 33 I CA -0.552 60.795 61.300 0.079 0.000 1.119 33 I CB 2.242 40.228 38.000 -0.023 0.000 1.289 33 I HN 0.458 nan 8.210 nan 0.000 0.438 34 I N 5.268 125.886 120.570 0.079 0.000 2.382 34 I HA 0.488 4.658 4.170 -0.000 0.000 0.286 34 I C 0.027 176.132 176.117 -0.020 0.000 1.002 34 I CA -0.478 60.852 61.300 0.051 0.000 1.135 34 I CB 1.789 39.803 38.000 0.023 0.000 1.288 34 I HN 0.603 nan 8.210 nan 0.000 0.448 35 A N 7.835 130.623 122.820 -0.054 0.000 2.292 35 A HA 0.690 5.009 4.320 -0.000 0.000 0.319 35 A C -0.354 177.207 177.584 -0.038 0.000 1.206 35 A CA -0.493 51.501 52.037 -0.073 0.000 0.835 35 A CB 0.477 19.392 19.000 -0.142 0.000 1.164 35 A HN 0.704 nan 8.150 nan 0.000 0.505 36 I N 3.306 123.853 120.570 -0.038 0.000 2.322 36 I HA 0.431 4.600 4.170 -0.000 0.000 0.292 36 I C 1.232 177.347 176.117 -0.003 0.000 1.060 36 I CA 0.714 62.004 61.300 -0.016 0.000 1.309 36 I CB 0.103 38.099 38.000 -0.007 0.000 1.415 36 I HN 1.082 nan 8.210 nan 0.000 0.492 37 G N 4.671 113.482 108.800 0.019 0.000 2.749 37 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 37 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 37 G C 0.800 175.704 174.900 0.006 0.000 1.364 37 G CA -0.142 44.968 45.100 0.017 0.000 0.888 37 G HN 0.880 nan 8.290 nan 0.000 0.566 38 G N -0.511 108.266 108.800 -0.039 0.000 2.464 38 G HA2 0.321 4.280 3.960 -0.000 0.000 0.217 38 G HA3 0.321 4.280 3.960 -0.000 0.000 0.217 38 G C 1.868 176.642 174.900 -0.211 0.000 1.138 38 G CA 1.675 46.705 45.100 -0.116 0.000 0.793 38 G HN 1.782 nan 8.290 nan 0.000 0.539 39 G N 1.008 109.718 108.800 -0.151 0.000 2.446 39 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 39 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 39 G C 1.700 176.449 174.900 -0.253 0.000 1.168 39 G CA 1.341 46.331 45.100 -0.184 0.000 0.771 39 G HN 0.536 nan 8.290 nan 0.000 0.551 40 G N -0.509 108.198 108.800 -0.154 0.000 2.551 40 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 40 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 40 G C 1.480 176.298 174.900 -0.138 0.000 1.137 40 G CA 0.483 45.485 45.100 -0.163 0.000 0.798 40 G HN 0.313 nan 8.290 nan 0.000 0.536 41 F N 1.499 121.303 119.950 -0.243 0.000 2.084 41 F HA 0.050 4.577 4.527 -0.000 0.000 0.296 41 F C 2.472 178.121 175.800 -0.253 0.000 1.111 41 F CA 0.941 58.812 58.000 -0.215 0.000 1.224 41 F CB -0.249 38.633 39.000 -0.198 0.000 0.991 41 F HN 0.061 nan 8.300 nan 0.000 0.471 42 I N 1.328 121.876 120.570 -0.036 0.000 2.113 42 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 42 I C -0.450 175.597 176.117 -0.116 0.000 1.064 42 I CA 1.924 63.129 61.300 -0.158 0.000 1.320 42 I CB -1.865 35.750 38.000 -0.642 0.000 1.028 42 I HN 0.159 nan 8.210 nan 0.000 0.406 43 P HA -0.140 nan 4.420 nan 0.000 0.219 43 P C 1.402 178.690 177.300 -0.019 0.000 1.150 43 P CA 1.934 65.008 63.100 -0.043 0.000 0.814 43 P CB 0.005 31.641 31.700 -0.106 0.000 0.787 44 A N 0.813 123.565 122.820 -0.113 0.000 1.883 44 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 44 A C 2.540 180.008 177.584 -0.193 0.000 1.186 44 A CA 2.245 54.193 52.037 -0.148 0.000 0.624 44 A CB -1.271 17.551 19.000 -0.297 0.000 0.822 44 A HN 0.061 nan 8.150 nan 0.000 0.444 45 R N 0.288 120.638 120.500 -0.250 0.000 2.091 45 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 45 R C 1.776 178.016 176.300 -0.100 0.000 1.136 45 R CA 1.970 57.961 56.100 -0.182 0.000 0.959 45 R CB -0.815 29.470 30.300 -0.024 0.000 0.856 45 R HN 0.569 nan 8.270 nan 0.000 0.437 46 I N 0.181 120.719 120.570 -0.054 0.000 2.142 46 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 46 I C 2.209 178.271 176.117 -0.092 0.000 1.078 46 I CA 0.944 62.197 61.300 -0.079 0.000 1.343 46 I CB -0.450 37.540 38.000 -0.016 0.000 1.046 46 I HN 0.240 nan 8.210 nan 0.000 0.405 47 L N 1.467 122.701 121.223 0.018 0.000 2.089 47 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 47 L C 2.614 179.477 176.870 -0.011 0.000 1.079 47 L CA 2.023 56.899 54.840 0.060 0.000 0.758 47 L CB -0.963 41.134 42.059 0.063 0.000 0.891 47 L HN 0.318 nan 8.230 nan 0.000 0.433 48 R N -0.918 119.535 120.500 -0.079 0.000 2.070 48 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 48 R C 2.122 178.353 176.300 -0.115 0.000 1.137 48 R CA 2.145 58.187 56.100 -0.096 0.000 0.945 48 R CB -0.345 29.883 30.300 -0.120 0.000 0.845 48 R HN 0.319 nan 8.270 nan 0.000 0.430 49 T N 0.589 115.022 114.554 -0.202 0.000 2.721 49 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 49 T C 1.230 175.749 174.700 -0.301 0.000 1.038 49 T CA 1.698 63.618 62.100 -0.299 0.000 1.145 49 T CB -0.257 68.332 68.868 -0.464 0.000 0.858 49 T HN 0.192 nan 8.240 nan 0.000 0.459 50 F N 0.384 120.288 119.950 -0.076 0.000 2.416 50 F HA 0.283 4.810 4.527 -0.000 0.000 0.296 50 F C 1.829 177.582 175.800 -0.079 0.000 1.099 50 F CA 0.153 58.106 58.000 -0.077 0.000 1.427 50 F CB -0.418 38.520 39.000 -0.105 0.000 1.079 50 F HN 0.108 nan 8.300 nan 0.000 0.536 51 L N -0.260 121.003 121.223 0.066 0.000 2.599 51 L HA 0.009 4.348 4.340 -0.000 0.000 0.230 51 L C 0.702 177.569 176.870 -0.005 0.000 1.141 51 L CA 0.053 54.898 54.840 0.008 0.000 0.877 51 L CB -0.431 41.609 42.059 -0.032 0.000 1.009 51 L HN -0.158 nan 8.230 nan 0.000 0.447 52 K N 2.234 122.629 120.400 -0.009 0.000 2.383 52 K HA 0.098 4.418 4.320 -0.000 0.000 0.286 52 K C -0.371 176.226 176.600 -0.005 0.000 1.051 52 K CA 0.481 56.757 56.287 -0.018 0.000 0.974 52 K CB 0.307 32.785 32.500 -0.035 0.000 0.968 52 K HN 0.069 nan 8.250 nan 0.000 0.475 53 E N 6.299 126.494 120.200 -0.009 0.000 2.176 53 E HA 0.258 4.608 4.350 -0.000 0.000 0.267 53 E C -2.302 174.293 176.600 -0.008 0.000 0.893 53 E CA -2.359 54.038 56.400 -0.005 0.000 0.761 53 E CB 1.263 30.959 29.700 -0.006 0.000 1.133 53 E HN 0.574 nan 8.360 nan 0.000 0.409 54 P HA -0.228 nan 4.420 nan 0.000 0.260 54 P C 0.822 178.117 177.300 -0.009 0.000 1.147 54 P CA 1.489 64.584 63.100 -0.007 0.000 0.758 54 P CB 0.481 32.178 31.700 -0.004 0.000 0.744 55 G N 2.359 111.153 108.800 -0.010 0.000 3.329 55 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 55 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 55 G C 0.055 174.948 174.900 -0.011 0.000 1.358 55 G CA 0.118 45.212 45.100 -0.010 0.000 0.856 55 G HN 0.610 nan 8.290 nan 0.000 0.551 56 V N 5.232 125.139 119.914 -0.012 0.000 2.557 56 V HA 0.322 4.442 4.120 -0.000 0.000 0.301 56 V C -0.682 175.404 176.094 -0.015 0.000 1.026 56 V CA -0.244 62.048 62.300 -0.013 0.000 1.137 56 V CB 0.452 32.267 31.823 -0.013 0.000 0.917 56 V HN 0.565 nan 8.190 nan 0.000 0.484 57 P HA 0.043 nan 4.420 nan 0.000 0.267 57 P C -0.029 177.259 177.300 -0.019 0.000 1.200 57 P CA -0.095 62.995 63.100 -0.015 0.000 0.772 57 P CB 0.188 31.881 31.700 -0.010 0.000 0.855 58 T N 3.601 118.139 114.554 -0.027 0.000 2.888 58 T HA 0.131 4.481 4.350 -0.000 0.000 0.301 58 T C 0.917 175.596 174.700 -0.035 0.000 1.001 58 T CA -0.328 61.750 62.100 -0.036 0.000 1.147 58 T CB 0.081 68.920 68.868 -0.048 0.000 0.931 58 T HN 0.393 nan 8.240 nan 0.000 0.541 59 I N 2.617 123.167 120.570 -0.034 0.000 2.872 59 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 59 I C 0.618 176.708 176.117 -0.045 0.000 1.216 59 I CA -0.255 61.032 61.300 -0.022 0.000 1.424 59 I CB 0.430 38.419 38.000 -0.018 0.000 1.351 59 I HN 0.570 nan 8.210 nan 0.000 0.592 60 R N 7.007 127.500 120.500 -0.013 0.000 2.459 60 R HA 0.577 4.917 4.340 -0.000 0.000 0.281 60 R C -0.854 175.364 176.300 -0.137 0.000 1.050 60 R CA -0.547 55.489 56.100 -0.106 0.000 1.055 60 R CB 1.195 31.455 30.300 -0.067 0.000 1.045 60 R HN 0.585 nan 8.270 nan 0.000 0.495 61 I N 3.315 123.674 120.570 -0.351 0.000 2.389 61 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 61 I C -0.999 174.837 176.117 -0.469 0.000 0.999 61 I CA -0.556 60.549 61.300 -0.326 0.000 1.129 61 I CB 1.156 38.873 38.000 -0.472 0.000 1.288 61 I HN 0.367 nan 8.210 nan 0.000 0.444 62 F N 4.970 124.843 119.950 -0.127 0.000 2.426 62 F HA 0.609 5.136 4.527 -0.000 0.000 0.348 62 F C 0.626 176.361 175.800 -0.107 0.000 1.124 62 F CA -0.608 57.332 58.000 -0.100 0.000 1.008 62 F CB 1.566 40.496 39.000 -0.117 0.000 1.139 62 F HN 0.392 nan 8.300 nan 0.000 0.452 63 A N 5.284 128.159 122.820 0.090 0.000 2.327 63 A HA 0.853 5.173 4.320 -0.000 0.000 0.283 63 A C -0.420 177.159 177.584 -0.008 0.000 1.127 63 A CA -0.489 51.603 52.037 0.093 0.000 0.810 63 A CB 0.389 19.520 19.000 0.218 0.000 1.066 63 A HN 0.835 nan 8.150 nan 0.000 0.492 64 I N -0.561 119.977 120.570 -0.054 0.000 2.802 64 I HA 0.653 4.822 4.170 -0.000 0.000 0.298 64 I C -1.524 174.600 176.117 0.012 0.000 1.176 64 I CA -1.004 60.226 61.300 -0.117 0.000 1.025 64 I CB 2.003 39.723 38.000 -0.466 0.000 1.243 64 I HN 0.300 nan 8.210 nan 0.000 0.424 65 I N 5.715 126.355 120.570 0.116 0.000 2.433 65 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 65 I C -0.751 175.505 176.117 0.232 0.000 1.001 65 I CA -0.715 60.667 61.300 0.136 0.000 1.119 65 I CB 1.786 39.852 38.000 0.109 0.000 1.289 65 I HN 0.616 nan 8.210 nan 0.000 0.438 66 L N 5.013 126.345 121.223 0.181 0.000 2.376 66 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 66 L C -0.526 176.368 176.870 0.041 0.000 0.987 66 L CA -0.072 54.879 54.840 0.185 0.000 0.828 66 L CB 1.691 43.901 42.059 0.252 0.000 1.249 66 L HN 0.550 nan 8.230 nan 0.000 0.409 67 S N 5.831 121.510 115.700 -0.034 0.000 2.437 67 S HA 0.606 5.075 4.470 -0.000 0.000 0.305 67 S C -0.519 173.839 174.600 -0.403 0.000 1.109 67 S CA -0.499 57.557 58.200 -0.241 0.000 1.099 67 S CB 1.203 64.261 63.200 -0.237 0.000 1.004 67 S HN 0.436 nan 8.310 nan 0.000 0.475 68 L N 4.161 125.093 121.223 -0.484 0.000 2.305 68 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 68 L C -1.252 175.320 176.870 -0.497 0.000 1.013 68 L CA -0.682 53.912 54.840 -0.410 0.000 0.819 68 L CB 0.747 42.660 42.059 -0.242 0.000 1.227 68 L HN 0.622 nan 8.230 nan 0.000 0.417 69 Y N 1.194 121.449 120.300 -0.075 0.000 2.587 69 Y HA 0.568 5.118 4.550 -0.000 0.000 0.337 69 Y C 0.293 176.163 175.900 -0.050 0.000 1.065 69 Y CA -0.669 57.404 58.100 -0.046 0.000 1.126 69 Y CB 1.984 40.421 38.460 -0.038 0.000 1.279 69 Y HN 0.531 nan 8.280 nan 0.000 0.489 70 E N -0.351 119.943 120.200 0.156 0.000 2.475 70 E HA 0.378 4.728 4.350 -0.000 0.000 0.221 70 E C -1.412 175.225 176.600 0.062 0.000 0.793 70 E CA -0.675 55.770 56.400 0.076 0.000 0.922 70 E CB 1.648 31.381 29.700 0.054 0.000 1.778 70 E HN 0.691 nan 8.360 nan 0.000 0.392 85 K N 2.881 123.227 120.400 -0.089 0.000 2.413 85 K HA 0.796 5.116 4.320 -0.000 0.000 0.257 85 K C -0.935 175.617 176.600 -0.081 0.000 0.946 85 K CA -0.493 55.775 56.287 -0.032 0.000 0.823 85 K CB 1.878 34.428 32.500 0.084 0.000 1.109 85 K HN 0.908 nan 8.250 nan 0.000 0.427 86 V N 0.761 120.608 119.914 -0.112 0.000 2.612 86 V HA 0.768 4.887 4.120 -0.000 0.000 0.301 86 V C -0.510 175.558 176.094 -0.042 0.000 1.046 86 V CA -0.581 61.639 62.300 -0.132 0.000 0.946 86 V CB 1.491 33.222 31.823 -0.153 0.000 1.003 86 V HN 0.739 nan 8.190 nan 0.000 0.459 87 S N 3.334 119.015 115.700 -0.032 0.000 2.776 87 S HA 0.467 4.937 4.470 -0.000 0.000 0.284 87 S C -0.222 174.359 174.600 -0.031 0.000 1.160 87 S CA -0.830 57.378 58.200 0.013 0.000 1.051 87 S CB 0.965 64.283 63.200 0.197 0.000 1.037 87 S HN 0.856 nan 8.310 nan 0.000 0.485 88 R N 3.804 124.223 120.500 -0.135 0.000 2.878 88 R HA 0.118 4.458 4.340 -0.000 0.000 0.239 88 R C 0.986 177.329 176.300 0.072 0.000 1.515 88 R CA -0.037 55.981 56.100 -0.137 0.000 1.210 88 R CB -0.479 29.526 30.300 -0.491 0.000 1.209 88 R HN 0.628 nan 8.270 nan 0.000 0.610 89 T N 0.997 115.632 114.554 0.136 0.000 2.759 89 T HA -0.173 4.176 4.350 -0.000 0.000 0.269 89 T C 0.643 175.435 174.700 0.154 0.000 1.042 89 T CA 1.397 63.576 62.100 0.131 0.000 1.140 89 T CB 0.097 69.037 68.868 0.121 0.000 0.864 89 T HN 0.495 nan 8.240 nan 0.000 0.455 90 Q N -0.827 119.114 119.800 0.235 0.000 2.275 90 Q HA 0.322 4.662 4.340 -0.000 0.000 0.258 90 Q C -1.773 174.438 176.000 0.352 0.000 0.960 90 Q CA -0.370 55.562 55.803 0.215 0.000 0.801 90 Q CB 2.463 31.276 28.738 0.125 0.000 1.302 90 Q HN 0.393 nan 8.270 nan 0.000 0.433 91 W N 3.817 125.114 121.300 -0.006 0.000 2.967 91 W HA 0.543 5.203 4.660 -0.000 0.000 0.342 91 W C -0.891 175.570 176.519 -0.097 0.000 1.162 91 W CA -0.952 56.370 57.345 -0.038 0.000 1.085 91 W CB 1.257 30.695 29.460 -0.037 0.000 1.460 91 W HN 0.510 nan 8.180 nan 0.000 0.584 92 I N 2.662 122.983 120.570 -0.415 0.000 2.379 92 I HA -0.035 4.135 4.170 -0.000 0.000 0.290 92 I C 0.560 176.377 176.117 -0.501 0.000 1.063 92 I CA 0.352 61.355 61.300 -0.494 0.000 1.351 92 I CB 0.404 37.876 38.000 -0.881 0.000 1.410 92 I HN 0.123 nan 8.210 nan 0.000 0.505 93 D N 7.213 127.489 120.400 -0.208 0.000 2.551 93 D HA -0.012 4.628 4.640 -0.000 0.000 0.223 93 D C 0.910 177.168 176.300 -0.070 0.000 1.144 93 D CA -0.224 53.724 54.000 -0.088 0.000 1.025 93 D CB 0.286 41.093 40.800 0.013 0.000 1.085 93 D HN 0.428 nan 8.370 nan 0.000 0.506 94 Y N 1.142 121.479 120.300 0.061 0.000 2.173 94 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 94 Y C 2.296 178.217 175.900 0.035 0.000 1.192 94 Y CA 0.894 59.005 58.100 0.018 0.000 1.176 94 Y CB -0.248 38.221 38.460 0.013 0.000 0.969 94 Y HN 0.336 nan 8.280 nan 0.000 0.519 95 E N 0.172 120.487 120.200 0.192 0.000 1.995 95 E HA -0.278 4.072 4.350 -0.000 0.000 0.207 95 E C 2.245 178.903 176.600 0.096 0.000 1.016 95 E CA 1.428 57.903 56.400 0.126 0.000 0.865 95 E CB -0.714 29.046 29.700 0.101 0.000 0.797 95 E HN 0.441 nan 8.360 nan 0.000 0.491 96 Q N 0.446 120.293 119.800 0.079 0.000 2.234 96 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 96 Q C 2.106 178.153 176.000 0.079 0.000 0.980 96 Q CA 1.179 57.022 55.803 0.067 0.000 0.869 96 Q CB -0.255 28.515 28.738 0.054 0.000 0.912 96 Q HN 0.330 nan 8.270 nan 0.000 0.436 97 C N 0.804 120.165 119.300 0.102 0.000 2.495 97 C HA 0.129 4.589 4.460 -0.000 0.000 0.275 97 C C 0.637 175.711 174.990 0.140 0.000 1.392 97 C CA 0.017 59.121 59.018 0.142 0.000 1.766 97 C CB -0.489 27.380 27.740 0.215 0.000 1.933 97 C HN 0.514 nan 8.230 nan 0.000 0.519 98 K N -0.532 119.938 120.400 0.117 0.000 3.393 98 K HA -0.218 4.102 4.320 -0.000 0.000 0.272 98 K C -0.811 175.849 176.600 0.099 0.000 1.004 98 K CA 0.027 56.372 56.287 0.096 0.000 0.764 98 K CB -1.370 31.175 32.500 0.074 0.000 1.373 98 K HN 0.367 nan 8.250 nan 0.000 0.458 99 L N 1.142 122.433 121.223 0.112 0.000 2.313 99 L HA 0.419 4.759 4.340 -0.000 0.000 0.283 99 L C -0.708 176.178 176.870 0.026 0.000 1.013 99 L CA -0.159 54.719 54.840 0.063 0.000 0.816 99 L CB 1.638 43.686 42.059 -0.018 0.000 1.236 99 L HN 0.151 nan 8.230 nan 0.000 0.419 100 D N 3.441 123.824 120.400 -0.029 0.000 2.453 100 D HA 0.289 4.929 4.640 -0.000 0.000 0.238 100 D C 0.520 176.755 176.300 -0.108 0.000 1.088 100 D CA -0.355 53.600 54.000 -0.075 0.000 0.854 100 D CB 1.064 41.835 40.800 -0.048 0.000 1.076 100 D HN 0.450 nan 8.370 nan 0.000 0.533 101 L N 3.077 124.200 121.223 -0.166 0.000 2.465 101 L HA 0.103 4.443 4.340 -0.000 0.000 0.224 101 L C 0.455 177.235 176.870 -0.150 0.000 1.145 101 L CA 0.506 55.248 54.840 -0.162 0.000 0.834 101 L CB -0.347 41.609 42.059 -0.171 0.000 0.944 101 L HN 0.372 nan 8.230 nan 0.000 0.451 102 V N 0.983 120.824 119.914 -0.122 0.000 2.493 102 V HA 0.299 4.419 4.120 -0.000 0.000 0.292 102 V C 1.513 177.548 176.094 -0.098 0.000 1.016 102 V CA 0.560 62.800 62.300 -0.100 0.000 1.097 102 V CB -0.168 31.610 31.823 -0.076 0.000 0.947 102 V HN 0.637 nan 8.190 nan 0.000 0.479 103 G N 3.735 112.472 108.800 -0.106 0.000 2.179 103 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 103 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 103 G C 0.175 175.000 174.900 -0.126 0.000 1.010 103 G CA 0.214 45.251 45.100 -0.105 0.000 0.736 103 G HN 0.562 nan 8.290 nan 0.000 0.513 104 K N -0.195 120.112 120.400 -0.155 0.000 2.238 104 K HA 0.404 4.724 4.320 -0.000 0.000 0.239 104 K C -0.114 176.352 176.600 -0.223 0.000 0.987 104 K CA -0.912 55.279 56.287 -0.160 0.000 0.857 104 K CB 1.030 33.452 32.500 -0.130 0.000 1.154 104 K HN 0.258 nan 8.250 nan 0.000 0.439 105 N N 0.550 119.123 118.700 -0.212 0.000 2.511 105 N HA 0.225 4.965 4.740 -0.000 0.000 0.249 105 N C -0.980 174.566 175.510 0.060 0.000 0.971 105 N CA -0.448 52.443 53.050 -0.266 0.000 0.938 105 N CB 1.401 39.489 38.487 -0.666 0.000 1.131 105 N HN 0.093 nan 8.380 nan 0.000 0.505 106 V N 2.844 122.802 119.914 0.073 0.000 2.439 106 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 106 V C -0.091 176.207 176.094 0.340 0.000 1.039 106 V CA -0.716 61.684 62.300 0.167 0.000 0.913 106 V CB 1.325 33.163 31.823 0.025 0.000 0.983 106 V HN 0.446 nan 8.190 nan 0.000 0.460 107 L N 6.687 128.031 121.223 0.201 0.000 2.298 107 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 107 L C -0.375 176.530 176.870 0.059 0.000 1.013 107 L CA 0.106 54.942 54.840 -0.006 0.000 0.824 107 L CB 0.929 42.911 42.059 -0.128 0.000 1.221 107 L HN 0.524 nan 8.230 nan 0.000 0.418 108 I N 5.882 126.496 120.570 0.074 0.000 2.371 108 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 108 I C -0.467 175.662 176.117 0.020 0.000 1.028 108 I CA -0.537 60.797 61.300 0.056 0.000 1.345 108 I CB 1.281 39.317 38.000 0.060 0.000 1.407 108 I HN 0.310 nan 8.210 nan 0.000 0.501 109 V N 5.222 125.127 119.914 -0.016 0.000 2.680 109 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 109 V C -0.746 175.276 176.094 -0.120 0.000 1.052 109 V CA -0.448 61.810 62.300 -0.070 0.000 0.908 109 V CB 2.192 33.982 31.823 -0.056 0.000 1.001 109 V HN 0.744 nan 8.190 nan 0.000 0.431 110 D N 0.699 120.979 120.400 -0.200 0.000 2.706 110 D HA 0.206 4.846 4.640 -0.000 0.000 0.227 110 D C 0.740 176.870 176.300 -0.283 0.000 1.233 110 D CA -0.356 53.536 54.000 -0.181 0.000 0.768 110 D CB 1.669 42.410 40.800 -0.097 0.000 1.490 110 D HN 0.583 nan 8.370 nan 0.000 0.458 111 E N 1.674 121.705 120.200 -0.280 0.000 2.031 111 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 111 E C 0.187 176.576 176.600 -0.352 0.000 0.994 111 E CA 1.044 57.210 56.400 -0.391 0.000 0.800 111 E CB 0.083 29.472 29.700 -0.517 0.000 0.752 111 E HN 0.133 nan 8.360 nan 0.000 0.447 112 V N 1.089 120.874 119.914 -0.215 0.000 2.925 112 V HA 0.275 4.395 4.120 -0.000 0.000 0.311 112 V C -1.793 174.279 176.094 -0.036 0.000 1.104 112 V CA -0.828 61.411 62.300 -0.102 0.000 0.954 112 V CB 2.067 33.880 31.823 -0.017 0.000 1.022 112 V HN 0.223 nan 8.190 nan 0.000 0.427 113 D N 3.762 124.165 120.400 0.005 0.000 2.412 113 D HA 0.276 4.916 4.640 -0.000 0.000 0.224 113 D C 0.033 176.364 176.300 0.052 0.000 1.093 113 D CA 0.137 54.170 54.000 0.056 0.000 0.850 113 D CB 1.955 42.833 40.800 0.130 0.000 1.046 113 D HN 0.757 nan 8.370 nan 0.000 0.507 114 D N 1.653 122.087 120.400 0.055 0.000 2.628 114 D HA -0.070 4.570 4.640 -0.000 0.000 0.258 114 D C 1.614 177.953 176.300 0.065 0.000 1.165 114 D CA 1.262 55.302 54.000 0.066 0.000 0.991 114 D CB 0.489 41.339 40.800 0.084 0.000 1.104 114 D HN 0.401 nan 8.370 nan 0.000 0.438 115 T N -2.723 111.871 114.554 0.067 0.000 3.054 115 T HA 0.277 4.627 4.350 -0.000 0.000 0.255 115 T C 1.211 175.934 174.700 0.038 0.000 1.035 115 T CA 0.425 62.556 62.100 0.052 0.000 0.941 115 T CB 0.316 69.219 68.868 0.060 0.000 1.026 115 T HN 0.309 nan 8.240 nan 0.000 0.533 116 R N -0.321 120.210 120.500 0.052 0.000 3.862 116 R HA -0.257 4.083 4.340 -0.000 0.000 0.470 116 R C 1.301 177.646 176.300 0.075 0.000 0.879 116 R CA 1.785 57.917 56.100 0.053 0.000 1.508 116 R CB -2.455 27.852 30.300 0.013 0.000 2.170 116 R HN 0.459 nan 8.270 nan 0.000 0.496 117 T N -0.457 114.146 114.554 0.082 0.000 2.592 117 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 117 T C 1.504 176.358 174.700 0.256 0.000 1.060 117 T CA 2.372 64.562 62.100 0.150 0.000 1.167 117 T CB -0.513 68.457 68.868 0.169 0.000 0.863 117 T HN 0.505 nan 8.240 nan 0.000 0.431 118 T N 2.140 116.811 114.554 0.195 0.000 2.607 118 T HA -0.095 4.254 4.350 -0.000 0.000 0.267 118 T C 1.959 176.764 174.700 0.175 0.000 1.049 118 T CA 1.328 63.542 62.100 0.190 0.000 1.162 118 T CB -0.577 68.361 68.868 0.117 0.000 0.863 118 T HN 0.134 nan 8.240 nan 0.000 0.424 119 L N 0.140 121.436 121.223 0.121 0.000 2.131 119 L HA -0.037 4.302 4.340 -0.000 0.000 0.210 119 L C 2.248 179.144 176.870 0.043 0.000 1.092 119 L CA 1.520 56.410 54.840 0.083 0.000 0.759 119 L CB -0.917 41.195 42.059 0.088 0.000 0.903 119 L HN 0.374 nan 8.230 nan 0.000 0.435 120 H N -1.072 117.959 119.070 -0.065 0.000 2.265 120 H HA -0.261 4.295 4.556 -0.000 0.000 0.295 120 H C 2.077 177.248 175.328 -0.262 0.000 1.084 120 H CA 2.300 58.212 56.048 -0.226 0.000 1.261 120 H CB -0.234 29.282 29.762 -0.410 0.000 1.360 120 H HN 0.298 nan 8.280 nan 0.000 0.487 121 Y N -0.256 120.082 120.300 0.063 0.000 2.263 121 Y HA 0.018 4.568 4.550 -0.000 0.000 0.292 121 Y C 2.775 178.682 175.900 0.012 0.000 1.130 121 Y CA 0.863 58.973 58.100 0.017 0.000 1.179 121 Y CB -0.790 37.726 38.460 0.093 0.000 0.998 121 Y HN 0.398 nan 8.280 nan 0.000 0.532 122 A N 0.101 123.028 122.820 0.177 0.000 1.883 122 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 122 A C 2.204 179.795 177.584 0.011 0.000 1.186 122 A CA 1.893 54.019 52.037 0.149 0.000 0.624 122 A CB -1.122 17.937 19.000 0.098 0.000 0.822 122 A HN 0.411 nan 8.150 nan 0.000 0.444 123 L N 0.044 121.197 121.223 -0.117 0.000 1.976 123 L HA -0.112 4.227 4.340 -0.000 0.000 0.209 123 L C 2.605 179.294 176.870 -0.303 0.000 1.071 123 L CA 2.763 57.420 54.840 -0.305 0.000 0.746 123 L CB -1.141 40.754 42.059 -0.274 0.000 0.890 123 L HN 0.422 nan 8.230 nan 0.000 0.432 124 S N -0.553 115.001 115.700 -0.245 0.000 2.404 124 S HA -0.306 4.164 4.470 -0.000 0.000 0.230 124 S C 1.966 176.536 174.600 -0.051 0.000 1.046 124 S CA 1.919 60.013 58.200 -0.177 0.000 1.135 124 S CB -0.609 62.480 63.200 -0.186 0.000 1.056 124 S HN 0.623 nan 8.310 nan 0.000 0.426 125 E N 1.071 121.301 120.200 0.051 0.000 2.097 125 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 125 E C 2.217 178.944 176.600 0.211 0.000 1.000 125 E CA 1.264 57.736 56.400 0.120 0.000 0.804 125 E CB -0.633 29.155 29.700 0.148 0.000 0.740 125 E HN 0.604 nan 8.360 nan 0.000 0.454 126 L N 0.668 122.001 121.223 0.183 0.000 2.141 126 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 126 L C 2.343 179.266 176.870 0.088 0.000 1.094 126 L CA 0.957 55.896 54.840 0.166 0.000 0.763 126 L CB -0.312 41.711 42.059 -0.060 0.000 0.908 126 L HN 0.125 nan 8.230 nan 0.000 0.437 127 E N 0.190 120.339 120.200 -0.085 0.000 2.106 127 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 127 E C 2.129 178.791 176.600 0.103 0.000 0.984 127 E CA 0.869 57.301 56.400 0.054 0.000 0.806 127 E CB 0.097 29.778 29.700 -0.031 0.000 0.750 127 E HN 0.448 nan 8.360 nan 0.000 0.458 128 K N 0.877 121.319 120.400 0.070 0.000 2.032 128 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 128 K C 1.803 178.450 176.600 0.078 0.000 1.048 128 K CA 1.441 57.766 56.287 0.064 0.000 0.927 128 K CB -0.098 32.432 32.500 0.049 0.000 0.712 128 K HN 0.091 nan 8.250 nan 0.000 0.441 129 D N 0.709 121.185 120.400 0.127 0.000 2.149 129 D HA -0.172 4.467 4.640 -0.000 0.000 0.198 129 D C 1.856 178.139 176.300 -0.028 0.000 0.990 129 D CA 1.393 55.447 54.000 0.089 0.000 0.839 129 D CB -0.101 40.837 40.800 0.230 0.000 0.948 129 D HN 0.247 nan 8.370 nan 0.000 0.460 130 A N 1.442 124.295 122.820 0.055 0.000 1.841 130 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 130 A C 2.394 179.981 177.584 0.004 0.000 1.195 130 A CA 2.275 54.326 52.037 0.024 0.000 0.611 130 A CB -0.949 18.139 19.000 0.147 0.000 0.835 130 A HN 0.226 nan 8.150 nan 0.000 0.443 131 A N -0.359 122.485 122.820 0.040 0.000 1.859 131 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 131 A C 2.087 179.673 177.584 0.003 0.000 1.209 131 A CA 2.128 54.179 52.037 0.023 0.000 0.639 131 A CB -0.826 18.195 19.000 0.034 0.000 0.835 131 A HN 0.596 nan 8.150 nan 0.000 0.450 132 E N -0.620 119.583 120.200 0.005 0.000 2.209 132 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 132 E C 2.055 178.642 176.600 -0.020 0.000 0.993 132 E CA 1.555 57.954 56.400 -0.001 0.000 0.819 132 E CB -0.156 29.550 29.700 0.010 0.000 0.745 132 E HN 0.796 nan 8.360 nan 0.000 0.477 133 Q N -0.913 118.857 119.800 -0.050 0.000 2.432 133 Q HA 0.020 4.360 4.340 -0.000 0.000 0.205 133 Q C 1.623 177.586 176.000 -0.060 0.000 0.945 133 Q CA 0.634 56.389 55.803 -0.080 0.000 0.924 133 Q CB 0.209 28.842 28.738 -0.175 0.000 1.016 133 Q HN 0.273 nan 8.270 nan 0.000 0.503 134 A N 1.310 124.105 122.820 -0.042 0.000 1.871 134 A HA -0.098 4.222 4.320 -0.000 0.000 0.211 134 A C 1.942 179.514 177.584 -0.021 0.000 1.207 134 A CA 1.105 53.123 52.037 -0.033 0.000 0.620 134 A CB -0.331 18.655 19.000 -0.024 0.000 0.860 134 A HN 0.348 nan 8.150 nan 0.000 0.450 135 K N 0.333 120.725 120.400 -0.013 0.000 1.985 135 K HA -0.015 4.304 4.320 -0.000 0.000 0.210 135 K C 1.831 178.426 176.600 -0.008 0.000 1.047 135 K CA 1.725 58.007 56.287 -0.008 0.000 0.932 135 K CB -0.550 31.949 32.500 -0.002 0.000 0.716 135 K HN 0.228 nan 8.250 nan 0.000 0.439 136 A N 0.890 123.705 122.820 -0.008 0.000 2.272 136 A HA -0.133 4.187 4.320 -0.000 0.000 0.213 136 A C 1.898 179.477 177.584 -0.008 0.000 1.183 136 A CA 1.504 53.538 52.037 -0.005 0.000 0.719 136 A CB -0.519 18.480 19.000 -0.002 0.000 0.771 136 A HN 0.544 nan 8.150 nan 0.000 0.484 137 K N -0.973 119.419 120.400 -0.014 0.000 2.367 137 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 137 K C 0.819 177.411 176.600 -0.012 0.000 1.027 137 K CA 0.716 56.994 56.287 -0.015 0.000 1.075 137 K CB -0.110 32.375 32.500 -0.024 0.000 0.845 137 K HN 0.688 nan 8.250 nan 0.000 0.529 138 G N 1.789 110.583 108.800 -0.010 0.000 2.248 138 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.252 138 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.252 138 G C -0.261 174.633 174.900 -0.010 0.000 1.085 138 G CA 0.307 45.402 45.100 -0.008 0.000 0.845 138 G HN 0.272 nan 8.290 nan 0.000 0.494 139 I N -0.813 119.751 120.570 -0.012 0.000 3.074 139 I HA 0.578 4.748 4.170 -0.000 0.000 0.310 139 I C -1.082 175.028 176.117 -0.010 0.000 1.153 139 I CA -1.038 60.254 61.300 -0.013 0.000 0.993 139 I CB 2.506 40.495 38.000 -0.018 0.000 1.237 139 I HN 0.098 nan 8.210 nan 0.000 0.443 140 D N 1.377 121.772 120.400 -0.010 0.000 2.855 140 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 140 D C 0.625 176.920 176.300 -0.008 0.000 1.277 140 D CA -0.201 53.795 54.000 -0.007 0.000 0.918 140 D CB 2.200 42.998 40.800 -0.004 0.000 1.462 140 D HN 0.754 nan 8.370 nan 0.000 0.559 141 T N 0.900 115.451 114.554 -0.006 0.000 3.025 141 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 141 T C 1.114 175.812 174.700 -0.004 0.000 1.126 141 T CA 0.830 62.927 62.100 -0.006 0.000 1.105 141 T CB 0.232 69.100 68.868 -0.001 0.000 0.884 141 T HN 0.295 nan 8.240 nan 0.000 0.522 142 E N 1.938 122.137 120.200 -0.002 0.000 2.011 142 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 142 E C 2.140 178.738 176.600 -0.004 0.000 0.980 142 E CA 1.036 57.435 56.400 -0.001 0.000 0.814 142 E CB -0.456 29.244 29.700 0.000 0.000 0.775 142 E HN 0.568 nan 8.360 nan 0.000 0.454 143 K N 1.106 121.503 120.400 -0.005 0.000 2.097 143 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 143 K C 0.315 176.910 176.600 -0.008 0.000 1.050 143 K CA 1.130 57.414 56.287 -0.006 0.000 0.938 143 K CB 0.175 32.672 32.500 -0.006 0.000 0.718 143 K HN 0.065 nan 8.250 nan 0.000 0.442 144 S N 0.522 116.216 115.700 -0.010 0.000 2.328 144 S HA 0.323 4.793 4.470 -0.000 0.000 0.204 144 S C -2.473 172.118 174.600 -0.016 0.000 1.475 144 S CA -1.380 56.812 58.200 -0.014 0.000 1.148 144 S CB 1.561 64.752 63.200 -0.015 0.000 1.077 144 S HN 0.022 nan 8.310 nan 0.000 0.479 145 P HA -0.029 nan 4.420 nan 0.000 0.241 145 P C 1.246 178.530 177.300 -0.026 0.000 1.191 145 P CA 0.438 63.528 63.100 -0.017 0.000 0.771 145 P CB 0.101 31.793 31.700 -0.012 0.000 0.929 146 E N -0.755 119.428 120.200 -0.029 0.000 2.463 146 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 146 E C 0.927 177.499 176.600 -0.046 0.000 1.083 146 E CA 0.570 56.947 56.400 -0.038 0.000 0.872 146 E CB -0.315 29.365 29.700 -0.035 0.000 0.966 146 E HN 0.212 nan 8.360 nan 0.000 0.491 147 M N 0.921 120.495 119.600 -0.043 0.000 2.470 147 M HA 0.124 4.604 4.480 -0.000 0.000 0.262 147 M C 0.648 176.914 176.300 -0.057 0.000 1.211 147 M CA 0.228 55.498 55.300 -0.050 0.000 1.125 147 M CB 0.098 32.675 32.600 -0.039 0.000 1.480 147 M HN 0.024 nan 8.290 nan 0.000 0.541 148 K N 1.545 121.918 120.400 -0.046 0.000 2.508 148 K HA 0.065 4.385 4.320 -0.000 0.000 0.273 148 K C -0.458 176.092 176.600 -0.082 0.000 0.964 148 K CA 0.595 56.856 56.287 -0.042 0.000 0.948 148 K CB -0.168 32.322 32.500 -0.018 0.000 0.917 148 K HN -0.096 nan 8.250 nan 0.000 0.512 149 T N 1.962 116.455 114.554 -0.101 0.000 2.799 149 T HA 0.182 4.531 4.350 -0.000 0.000 0.286 149 T C -0.448 174.096 174.700 -0.259 0.000 0.973 149 T CA -0.866 61.091 62.100 -0.237 0.000 1.035 149 T CB 0.461 69.113 68.868 -0.360 0.000 0.932 149 T HN 0.445 nan 8.240 nan 0.000 0.469 150 N N 2.766 121.302 118.700 -0.273 0.000 2.426 150 N HA 0.331 5.071 4.740 -0.000 0.000 0.257 150 N C -1.009 174.486 175.510 -0.025 0.000 1.002 150 N CA -0.195 52.789 53.050 -0.109 0.000 0.942 150 N CB 0.773 39.185 38.487 -0.125 0.000 1.112 150 N HN 0.460 nan 8.380 nan 0.000 0.499 151 F N 0.370 120.483 119.950 0.272 0.000 2.404 151 F HA 0.522 5.048 4.527 -0.000 0.000 0.339 151 F C 1.354 177.320 175.800 0.276 0.000 1.105 151 F CA -0.451 57.721 58.000 0.288 0.000 1.087 151 F CB 1.620 40.706 39.000 0.143 0.000 1.143 151 F HN 0.304 nan 8.300 nan 0.000 0.491 152 G N 3.158 112.084 108.800 0.211 0.000 2.533 152 G HA2 0.756 4.716 3.960 -0.000 0.000 0.304 152 G HA3 0.756 4.716 3.960 -0.000 0.000 0.304 152 G C -1.534 173.334 174.900 -0.052 0.000 1.263 152 G CA -0.652 44.288 45.100 -0.266 0.000 0.964 152 G HN 0.550 nan 8.290 nan 0.000 0.479 153 I N 0.312 120.918 120.570 0.061 0.000 2.608 153 I HA 0.540 4.710 4.170 -0.000 0.000 0.295 153 I C -1.536 174.657 176.117 0.126 0.000 1.049 153 I CA -0.803 60.560 61.300 0.104 0.000 1.063 153 I CB 2.534 40.666 38.000 0.221 0.000 1.248 153 I HN 0.395 nan 8.210 nan 0.000 0.424 154 F N 7.211 127.089 119.950 -0.121 0.000 2.573 154 F HA 0.677 5.204 4.527 -0.000 0.000 0.316 154 F C -1.262 174.450 175.800 -0.147 0.000 1.148 154 F CA -0.951 56.959 58.000 -0.150 0.000 0.940 154 F CB 1.425 40.319 39.000 -0.177 0.000 1.214 154 F HN 0.108 nan 8.300 nan 0.000 0.448 155 V N 5.375 124.913 119.914 -0.627 0.000 2.841 155 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 155 V C 0.223 175.919 176.094 -0.663 0.000 1.090 155 V CA -0.882 61.016 62.300 -0.670 0.000 0.930 155 V CB 1.605 33.255 31.823 -0.288 0.000 1.014 155 V HN 0.907 nan 8.190 nan 0.000 0.425 156 L N 1.237 122.084 121.223 -0.626 0.000 2.017 156 L HA 0.124 4.463 4.340 -0.000 0.000 0.208 156 L C 0.947 177.706 176.870 -0.184 0.000 1.073 156 L CA 1.590 56.181 54.840 -0.415 0.000 0.745 156 L CB -0.340 41.398 42.059 -0.534 0.000 0.894 156 L HN 0.766 nan 8.230 nan 0.000 0.432 157 H N -1.558 117.410 119.070 -0.170 0.000 2.572 157 H HA 0.315 4.871 4.556 -0.000 0.000 0.359 157 H C -1.123 174.119 175.328 -0.144 0.000 1.134 157 H CA -0.938 54.998 56.048 -0.187 0.000 1.187 157 H CB 2.115 31.677 29.762 -0.334 0.000 1.597 157 H HN -0.132 nan 8.280 nan 0.000 0.524 158 D N 2.237 122.657 120.400 0.033 0.000 2.421 158 D HA 0.139 4.778 4.640 -0.000 0.000 0.254 158 D C -0.931 175.378 176.300 0.016 0.000 1.238 158 D CA -0.754 53.281 54.000 0.058 0.000 0.919 158 D CB 0.648 41.536 40.800 0.146 0.000 1.152 158 D HN 0.306 nan 8.370 nan 0.000 0.552 159 K N 2.359 122.761 120.400 0.003 0.000 2.401 159 K HA 0.123 4.443 4.320 -0.000 0.000 0.278 159 K C 0.240 176.857 176.600 0.030 0.000 1.018 159 K CA -0.163 56.130 56.287 0.011 0.000 0.981 159 K CB 0.679 33.207 32.500 0.047 0.000 0.933 159 K HN 0.488 nan 8.250 nan 0.000 0.477 160 Q N 3.810 123.625 119.800 0.026 0.000 2.390 160 Q HA 0.284 4.623 4.340 -0.000 0.000 0.249 160 Q C -0.859 175.157 176.000 0.027 0.000 0.996 160 Q CA -0.652 55.165 55.803 0.023 0.000 0.899 160 Q CB 0.803 29.550 28.738 0.015 0.000 1.216 160 Q HN 0.521 nan 8.270 nan 0.000 0.465 161 K N 0.863 121.278 120.400 0.024 0.000 2.615 161 K HA 0.543 4.863 4.320 -0.000 0.000 0.291 161 K C -3.090 173.519 176.600 0.015 0.000 1.017 161 K CA -1.813 54.489 56.287 0.025 0.000 0.882 161 K CB 0.796 33.320 32.500 0.040 0.000 1.522 161 K HN 0.343 nan 8.250 nan 0.000 0.412 162 P HA 0.122 nan 4.420 nan 0.000 0.276 162 P C -0.894 176.409 177.300 0.004 0.000 1.243 162 P CA -0.226 62.876 63.100 0.003 0.000 0.768 162 P CB 0.666 32.368 31.700 0.003 0.000 0.856 163 K N 2.711 123.106 120.400 -0.008 0.000 2.120 163 K HA 0.165 4.485 4.320 -0.000 0.000 0.245 163 K C 1.119 177.707 176.600 -0.020 0.000 1.024 163 K CA -0.229 56.051 56.287 -0.011 0.000 0.906 163 K CB 0.908 33.391 32.500 -0.029 0.000 1.051 163 K HN 0.425 nan 8.250 nan 0.000 0.491 164 K N -0.258 120.128 120.400 -0.023 0.000 2.391 164 K HA 0.192 4.512 4.320 -0.000 0.000 0.197 164 K C 0.565 177.107 176.600 -0.096 0.000 1.087 164 K CA 0.012 56.278 56.287 -0.035 0.000 1.012 164 K CB 1.047 33.546 32.500 -0.002 0.000 0.925 164 K HN 0.580 nan 8.250 nan 0.000 0.547 165 A N 1.945 124.684 122.820 -0.135 0.000 2.726 165 A HA 0.589 4.909 4.320 -0.000 0.000 0.248 165 A C -1.641 175.827 177.584 -0.195 0.000 1.249 165 A CA -0.483 51.364 52.037 -0.315 0.000 0.846 165 A CB 0.953 19.706 19.000 -0.412 0.000 1.391 165 A HN 0.199 nan 8.150 nan 0.000 0.497 166 D N -1.910 118.409 120.400 -0.135 0.000 2.734 166 D HA 0.455 5.095 4.640 -0.000 0.000 0.224 166 D C -1.298 175.086 176.300 0.139 0.000 1.222 166 D CA -0.400 53.603 54.000 0.004 0.000 0.761 166 D CB 0.002 40.778 40.800 -0.040 0.000 1.569 166 D HN 0.444 nan 8.370 nan 0.000 0.477 167 L N 0.233 121.465 121.223 0.014 0.000 2.358 167 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 167 L C -1.832 175.021 176.870 -0.030 0.000 1.032 167 L CA -2.106 52.723 54.840 -0.019 0.000 0.805 167 L CB 0.989 43.013 42.059 -0.058 0.000 1.253 167 L HN 0.357 nan 8.230 nan 0.000 0.452 168 P HA -0.065 nan 4.420 nan 0.000 0.264 168 P C 0.126 177.415 177.300 -0.018 0.000 1.183 168 P CA 0.042 63.137 63.100 -0.009 0.000 0.763 168 P CB 0.906 32.612 31.700 0.011 0.000 0.807 169 A N 4.274 127.083 122.820 -0.018 0.000 1.933 169 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 169 A C 1.979 179.553 177.584 -0.017 0.000 1.175 169 A CA 1.612 53.633 52.037 -0.027 0.000 0.628 169 A CB -0.857 18.131 19.000 -0.021 0.000 0.814 169 A HN 0.704 nan 8.150 nan 0.000 0.444 170 E N -0.215 119.986 120.200 0.002 0.000 2.265 170 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 170 E C 1.850 178.465 176.600 0.025 0.000 0.996 170 E CA 1.454 57.863 56.400 0.014 0.000 0.832 170 E CB -0.453 29.262 29.700 0.026 0.000 0.756 170 E HN 0.728 nan 8.360 nan 0.000 0.491 171 M N 0.217 119.835 119.600 0.030 0.000 2.429 171 M HA 0.044 4.523 4.480 -0.000 0.000 0.265 171 M C 1.798 178.110 176.300 0.019 0.000 1.120 171 M CA 0.436 55.769 55.300 0.056 0.000 1.173 171 M CB 0.181 32.835 32.600 0.090 0.000 1.343 171 M HN 0.184 nan 8.290 nan 0.000 0.464 172 L N 1.064 122.254 121.223 -0.054 0.000 2.650 172 L HA 0.093 4.433 4.340 -0.000 0.000 0.235 172 L C 0.916 177.727 176.870 -0.099 0.000 1.149 172 L CA 1.174 55.916 54.840 -0.164 0.000 0.887 172 L CB -0.802 41.104 42.059 -0.255 0.000 1.021 172 L HN 0.317 nan 8.230 nan 0.000 0.441 173 N N -1.322 117.351 118.700 -0.045 0.000 2.606 173 N HA -0.005 4.734 4.740 -0.000 0.000 0.208 173 N C -0.138 175.358 175.510 -0.023 0.000 1.046 173 N CA 0.056 53.086 53.050 -0.032 0.000 0.891 173 N CB 0.224 38.697 38.487 -0.023 0.000 1.344 173 N HN 0.233 nan 8.380 nan 0.000 0.437 174 D N 1.268 121.660 120.400 -0.013 0.000 2.349 174 D HA 0.005 4.645 4.640 -0.000 0.000 0.266 174 D C 0.123 176.381 176.300 -0.070 0.000 1.293 174 D CA 0.164 54.155 54.000 -0.016 0.000 0.926 174 D CB 0.429 41.240 40.800 0.019 0.000 1.090 174 D HN -0.104 nan 8.370 nan 0.000 0.502 175 K N 3.045 123.390 120.400 -0.092 0.000 2.687 175 K HA -0.020 4.300 4.320 -0.000 0.000 0.197 175 K C 0.011 176.409 176.600 -0.336 0.000 1.018 175 K CA 0.206 56.380 56.287 -0.189 0.000 1.035 175 K CB -0.204 32.233 32.500 -0.104 0.000 0.834 175 K HN 0.410 nan 8.250 nan 0.000 0.496 176 N N 0.089 118.643 118.700 -0.243 0.000 2.451 176 N HA 0.156 4.896 4.740 -0.000 0.000 0.271 176 N C 0.383 175.944 175.510 0.085 0.000 1.410 176 N CA 0.004 53.014 53.050 -0.066 0.000 0.884 176 N CB 0.863 39.440 38.487 0.151 0.000 1.332 176 N HN 0.136 nan 8.380 nan 0.000 0.498 177 R N -1.118 119.231 120.500 -0.251 0.000 2.729 177 R HA 0.114 4.453 4.340 -0.000 0.000 0.215 177 R C -0.663 175.631 176.300 -0.010 0.000 0.970 177 R CA -0.100 56.044 56.100 0.074 0.000 1.196 177 R CB 1.136 31.530 30.300 0.157 0.000 1.670 177 R HN 0.041 nan 8.270 nan 0.000 0.575 178 Y N 1.185 121.244 120.300 -0.401 0.000 2.447 178 Y HA 0.445 4.995 4.550 -0.000 0.000 0.325 178 Y C -1.570 174.136 175.900 -0.323 0.000 0.976 178 Y CA -1.482 56.500 58.100 -0.197 0.000 1.280 178 Y CB 0.559 38.954 38.460 -0.109 0.000 1.104 178 Y HN -0.199 nan 8.280 nan 0.000 0.486 179 F N 4.852 124.563 119.950 -0.399 0.000 2.411 179 F HA 0.731 5.258 4.527 -0.000 0.000 0.352 179 F C 0.078 175.748 175.800 -0.217 0.000 1.123 179 F CA -0.920 56.936 58.000 -0.239 0.000 1.044 179 F CB 1.607 40.522 39.000 -0.142 0.000 1.135 179 F HN 0.600 nan 8.300 nan 0.000 0.461 180 A N 2.457 125.262 122.820 -0.026 0.000 2.363 180 A HA 0.728 5.048 4.320 -0.000 0.000 0.296 180 A C 0.740 178.406 177.584 0.137 0.000 1.237 180 A CA -0.116 51.926 52.037 0.008 0.000 0.773 180 A CB 0.550 19.516 19.000 -0.057 0.000 1.153 180 A HN 0.945 nan 8.150 nan 0.000 0.473 181 A N 2.663 125.635 122.820 0.253 0.000 1.941 181 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 181 A C 1.303 178.960 177.584 0.123 0.000 1.407 181 A CA 2.134 54.309 52.037 0.229 0.000 0.766 181 A CB -0.444 18.704 19.000 0.247 0.000 0.838 181 A HN 0.764 nan 8.150 nan 0.000 0.482 182 K N -0.315 120.162 120.400 0.130 0.000 2.221 182 K HA 0.413 4.733 4.320 -0.000 0.000 0.258 182 K C -1.357 175.260 176.600 0.028 0.000 0.944 182 K CA -0.192 56.126 56.287 0.050 0.000 0.823 182 K CB 1.249 33.764 32.500 0.026 0.000 1.113 182 K HN 0.305 nan 8.250 nan 0.000 0.431 183 T N 3.971 118.521 114.554 -0.007 0.000 2.875 183 T HA 0.178 4.527 4.350 -0.000 0.000 0.307 183 T C 0.113 174.780 174.700 -0.055 0.000 1.013 183 T CA -0.661 61.434 62.100 -0.008 0.000 0.970 183 T CB 0.128 69.006 68.868 0.017 0.000 0.986 183 T HN 0.459 nan 8.240 nan 0.000 0.536 184 V N 2.448 122.291 119.914 -0.118 0.000 3.109 184 V HA 0.788 4.908 4.120 -0.000 0.000 0.317 184 V C -2.465 173.614 176.094 -0.025 0.000 1.074 184 V CA -2.651 59.572 62.300 -0.130 0.000 1.033 184 V CB 1.197 32.804 31.823 -0.360 0.000 1.111 184 V HN 0.437 nan 8.190 nan 0.000 0.458 185 P HA 0.161 nan 4.420 nan 0.000 0.276 185 P C -0.831 176.543 177.300 0.124 0.000 1.252 185 P CA -0.195 62.943 63.100 0.063 0.000 0.802 185 P CB 0.651 32.377 31.700 0.042 0.000 1.035 186 D N 1.818 122.270 120.400 0.088 0.000 2.385 186 D HA 0.091 4.731 4.640 -0.000 0.000 0.260 186 D C -0.211 176.145 176.300 0.094 0.000 1.326 186 D CA 0.690 54.754 54.000 0.107 0.000 1.023 186 D CB -0.259 40.585 40.800 0.073 0.000 1.083 186 D HN 0.225 nan 8.370 nan 0.000 0.517 187 K N 2.158 122.635 120.400 0.129 0.000 2.367 187 K HA 0.306 4.626 4.320 -0.000 0.000 0.272 187 K C -0.897 175.687 176.600 -0.027 0.000 1.046 187 K CA -1.010 55.254 56.287 -0.038 0.000 0.895 187 K CB 1.890 34.222 32.500 -0.280 0.000 1.512 187 K HN 0.257 nan 8.250 nan 0.000 0.433 188 W N 2.527 123.621 121.300 -0.344 0.000 2.376 188 W HA 0.361 5.020 4.660 -0.000 0.000 0.312 188 W C -1.546 174.660 176.519 -0.521 0.000 1.060 188 W CA -0.331 56.866 57.345 -0.247 0.000 1.221 188 W CB 0.530 29.893 29.460 -0.161 0.000 1.281 188 W HN 0.465 nan 8.180 nan 0.000 0.456 189 Y N 3.848 123.667 120.300 -0.802 0.000 2.328 189 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 189 Y C 0.597 175.944 175.900 -0.921 0.000 1.008 189 Y CA -0.750 56.889 58.100 -0.768 0.000 1.129 189 Y CB 1.245 39.298 38.460 -0.678 0.000 1.185 189 Y HN 0.441 nan 8.280 nan 0.000 0.476 190 A N 4.288 126.776 122.820 -0.554 0.000 2.253 190 A HA 0.560 4.880 4.320 -0.000 0.000 0.316 190 A C -1.428 175.944 177.584 -0.354 0.000 1.327 190 A CA -0.566 51.313 52.037 -0.264 0.000 0.917 190 A CB -0.360 18.634 19.000 -0.010 0.000 1.162 190 A HN 0.682 nan 8.150 nan 0.000 0.535 191 Y N 4.179 124.323 120.300 -0.260 0.000 2.304 191 Y HA 0.279 4.828 4.550 -0.000 0.000 0.328 191 Y C -0.996 174.280 175.900 -1.041 0.000 1.123 191 Y CA -1.717 55.924 58.100 -0.765 0.000 1.218 191 Y CB 0.556 38.247 38.460 -1.281 0.000 1.207 191 Y HN 0.584 nan 8.280 nan 0.000 0.495 192 P HA -0.285 nan 4.420 nan 0.000 0.222 192 P C 0.799 177.589 177.300 -0.850 0.000 1.157 192 P CA 2.498 64.865 63.100 -1.222 0.000 0.905 192 P CB -0.233 30.416 31.700 -1.751 0.000 0.792 193 W N 0.339 121.466 121.300 -0.290 0.000 3.216 193 W HA 0.186 4.845 4.660 -0.001 0.000 0.247 193 W C 1.249 177.792 176.519 0.040 0.000 1.326 193 W CA -0.016 57.349 57.345 0.034 0.000 1.564 193 W CB -1.401 28.149 29.460 0.150 0.000 1.113 193 W HN 0.087 nan 8.180 nan 0.000 0.722 194 E N 0.183 120.299 120.200 -0.141 0.000 2.372 194 E HA 0.021 4.371 4.350 -0.000 0.000 0.201 194 E C 0.773 177.397 176.600 0.041 0.000 0.938 194 E CA 0.018 56.443 56.400 0.042 0.000 0.944 194 E CB 0.099 29.829 29.700 0.050 0.000 0.937 194 E HN 0.055 nan 8.360 nan 0.000 0.495 195 S N 0.907 116.556 115.700 -0.085 0.000 2.562 195 S HA 0.018 4.487 4.470 -0.000 0.000 0.281 195 S C 1.020 175.656 174.600 0.059 0.000 1.333 195 S CA 0.050 58.252 58.200 0.003 0.000 1.052 195 S CB 0.741 63.840 63.200 -0.167 0.000 0.884 195 S HN 0.267 nan 8.310 nan 0.000 0.506 196 T N 0.359 114.978 114.554 0.107 0.000 3.145 196 T HA 0.285 4.634 4.350 -0.000 0.000 0.255 196 T C -0.126 174.632 174.700 0.096 0.000 1.039 196 T CA -0.334 61.822 62.100 0.093 0.000 0.928 196 T CB -0.050 68.867 68.868 0.082 0.000 1.029 196 T HN 0.545 nan 8.240 nan 0.000 0.554 197 D N 0.307 120.785 120.400 0.129 0.000 2.752 197 D HA 0.150 4.790 4.640 -0.000 0.000 0.242 197 D C 0.586 176.994 176.300 0.181 0.000 1.295 197 D CA -0.455 53.633 54.000 0.146 0.000 0.846 197 D CB 0.641 41.535 40.800 0.157 0.000 1.454 197 D HN 0.059 nan 8.370 nan 0.000 0.535 198 I N 2.070 122.713 120.570 0.121 0.000 2.248 198 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 198 I C 1.936 178.130 176.117 0.127 0.000 1.107 198 I CA 1.603 62.964 61.300 0.103 0.000 1.373 198 I CB 0.166 38.242 38.000 0.126 0.000 1.055 198 I HN 0.280 nan 8.210 nan 0.000 0.418 199 V N 0.488 120.476 119.914 0.124 0.000 2.255 199 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 199 V C 2.312 178.468 176.094 0.103 0.000 1.051 199 V CA 2.406 64.768 62.300 0.104 0.000 1.018 199 V CB -1.354 30.527 31.823 0.096 0.000 0.641 199 V HN 0.547 nan 8.190 nan 0.000 0.445 200 F N 0.801 120.745 119.950 -0.010 0.000 2.051 200 F HA -0.196 4.330 4.527 -0.000 0.000 0.296 200 F C 2.590 178.303 175.800 -0.144 0.000 1.122 200 F CA 2.274 60.227 58.000 -0.079 0.000 1.201 200 F CB -0.999 37.950 39.000 -0.086 0.000 0.978 200 F HN 0.221 nan 8.300 nan 0.000 0.472 201 H N 0.024 118.841 119.070 -0.422 0.000 2.325 201 H HA -0.187 4.369 4.556 -0.000 0.000 0.293 201 H C 1.977 177.055 175.328 -0.417 0.000 1.106 201 H CA 2.412 58.133 56.048 -0.545 0.000 1.247 201 H CB -0.501 29.178 29.762 -0.139 0.000 1.359 201 H HN 0.335 nan 8.280 nan 0.000 0.488 202 T N 0.863 115.398 114.554 -0.032 0.000 2.674 202 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 202 T C 2.195 176.822 174.700 -0.122 0.000 1.039 202 T CA 1.253 63.343 62.100 -0.016 0.000 1.150 202 T CB -0.175 68.720 68.868 0.045 0.000 0.864 202 T HN 0.335 nan 8.240 nan 0.000 0.427 203 R N 0.231 120.640 120.500 -0.152 0.000 2.113 203 R HA -0.140 4.200 4.340 -0.000 0.000 0.244 203 R C 2.472 178.631 176.300 -0.236 0.000 1.142 203 R CA 1.607 57.619 56.100 -0.147 0.000 0.953 203 R CB -0.301 29.935 30.300 -0.107 0.000 0.860 203 R HN 0.282 nan 8.270 nan 0.000 0.438 204 M N -0.066 119.241 119.600 -0.489 0.000 2.082 204 M HA -0.171 4.309 4.480 -0.000 0.000 0.258 204 M C 2.496 178.649 176.300 -0.245 0.000 1.071 204 M CA 1.955 56.941 55.300 -0.524 0.000 1.103 204 M CB -1.407 30.460 32.600 -1.222 0.000 1.307 204 M HN 0.280 nan 8.290 nan 0.000 0.409 205 A N 0.623 123.310 122.820 -0.221 0.000 1.903 205 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 205 A C 2.202 179.771 177.584 -0.026 0.000 1.191 205 A CA 2.120 54.118 52.037 -0.064 0.000 0.638 205 A CB -1.134 17.851 19.000 -0.025 0.000 0.823 205 A HN 0.558 nan 8.150 nan 0.000 0.451 206 I N -0.784 119.765 120.570 -0.034 0.000 2.286 206 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 206 I C 2.300 178.411 176.117 -0.009 0.000 1.115 206 I CA 1.647 62.945 61.300 -0.004 0.000 1.392 206 I CB -0.542 37.455 38.000 -0.006 0.000 1.065 206 I HN 0.383 nan 8.210 nan 0.000 0.418 207 E N 0.531 120.710 120.200 -0.036 0.000 2.347 207 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 207 E C 1.614 178.205 176.600 -0.014 0.000 1.008 207 E CA 0.623 57.008 56.400 -0.027 0.000 0.852 207 E CB 0.081 29.755 29.700 -0.044 0.000 0.783 207 E HN 0.604 nan 8.360 nan 0.000 0.505 208 Q N -0.774 119.020 119.800 -0.011 0.000 2.247 208 Q HA 0.166 4.506 4.340 -0.000 0.000 0.204 208 Q C 0.426 176.431 176.000 0.008 0.000 0.872 208 Q CA 0.241 56.041 55.803 -0.005 0.000 0.951 208 Q CB 1.349 30.081 28.738 -0.011 0.000 1.099 208 Q HN 0.237 nan 8.270 nan 0.000 0.501 209 G N 2.408 111.221 108.800 0.022 0.000 2.324 209 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 209 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 209 G C -0.114 174.827 174.900 0.068 0.000 1.079 209 G CA 0.052 45.179 45.100 0.045 0.000 1.026 209 G HN 0.315 nan 8.290 nan 0.000 0.506 210 N N -0.071 118.675 118.700 0.076 0.000 2.365 210 N HA 0.200 4.939 4.740 -0.000 0.000 0.257 210 N C 0.183 175.781 175.510 0.146 0.000 1.287 210 N CA 0.153 53.270 53.050 0.111 0.000 0.882 210 N CB 0.964 39.495 38.487 0.073 0.000 1.250 210 N HN 0.658 nan 8.380 nan 0.000 0.507 211 D N -0.107 120.381 120.400 0.147 0.000 2.624 211 D HA 0.380 5.019 4.640 -0.000 0.000 0.257 211 D C 0.525 176.932 176.300 0.178 0.000 1.167 211 D CA -0.715 53.367 54.000 0.137 0.000 1.086 211 D CB 1.379 42.231 40.800 0.086 0.000 1.210 211 D HN 0.035 nan 8.370 nan 0.000 0.631 212 I N -0.744 119.876 120.570 0.084 0.000 3.141 212 I HA 0.054 4.224 4.170 -0.000 0.000 0.295 212 I C -0.022 176.140 176.117 0.074 0.000 1.252 212 I CA 0.109 61.387 61.300 -0.036 0.000 1.406 212 I CB 0.064 38.020 38.000 -0.073 0.000 1.333 212 I HN 0.454 nan 8.210 nan 0.000 0.594 213 F N 2.663 122.649 119.950 0.060 0.000 2.880 213 F HA 0.621 5.148 4.527 -0.000 0.000 0.328 213 F C -0.361 175.462 175.800 0.037 0.000 1.146 213 F CA -0.710 57.317 58.000 0.045 0.000 1.135 213 F CB -0.385 38.642 39.000 0.044 0.000 1.151 213 F HN 0.181 nan 8.300 nan 0.000 0.523 214 I N 3.489 123.974 120.570 -0.143 0.000 2.607 214 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 214 I C -2.455 173.624 176.117 -0.063 0.000 1.129 214 I CA -1.903 59.352 61.300 -0.076 0.000 1.042 214 I CB 2.795 40.705 38.000 -0.150 0.000 1.242 214 I HN -0.183 nan 8.210 nan 0.000 0.421 215 P HA 0.366 nan 4.420 nan 0.000 0.284 215 P C -0.315 176.983 177.300 -0.003 0.000 1.292 215 P CA -0.435 62.662 63.100 -0.005 0.000 0.800 215 P CB 1.129 32.835 31.700 0.010 0.000 1.188 216 E N -0.411 119.790 120.200 0.002 0.000 2.973 216 E HA 0.008 4.358 4.350 -0.000 0.000 0.279 216 E C 0.297 176.902 176.600 0.009 0.000 1.473 216 E CA 0.263 56.666 56.400 0.006 0.000 1.251 216 E CB 0.167 29.870 29.700 0.005 0.000 1.063 216 E HN 0.417 nan 8.360 nan 0.000 0.685 217 Q N 0.000 119.807 119.800 0.012 0.000 2.315 217 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 217 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 217 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481