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 3gz4_1_B DATA FIRST_RESID 3 DATA SEQUENCE PKQDLLNDRI ILVTGASDGI GREAAMTYAR YGATVILLGR NEEKLRQVAS DATA SEQUENCE HINEETGRQP QWFILDLLTC TSEDCQQLAQ RIAVNYPRLD GVLHNAGLLG DATA SEQUENCE DVCPMSEQDP QVWQDVMQVN VNATFMLTQA LLPLLLKSDA GSLVFTSSSV DATA SEQUENCE GRQGRANWGA YAASKFATEG MMQVLADEYQ QRLRVNCINP GGTRTAMRAS DATA SEQUENCE AFPTEDPQKL KTPADIMPLY LWLMGDDSRR KTGMTFDAQP 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.442 177.300 0.237 0.000 1.155 3 P CA 0.000 63.192 63.100 0.154 0.000 0.800 3 P CB 0.000 31.767 31.700 0.112 0.000 0.726 4 K N 1.271 121.784 120.400 0.188 0.000 2.202 4 K HA 0.166 4.480 4.320 -0.011 0.000 0.264 4 K C 1.092 177.811 176.600 0.198 0.000 1.010 4 K CA -0.410 55.967 56.287 0.150 0.000 0.940 4 K CB 0.687 33.240 32.500 0.088 0.000 0.983 4 K HN 0.327 nan 8.250 nan 0.000 0.475 5 Q N 1.445 121.263 119.800 0.029 0.000 2.439 5 Q HA -0.140 4.194 4.340 -0.011 0.000 0.211 5 Q C 0.043 176.008 176.000 -0.058 0.000 0.978 5 Q CA 1.233 56.931 55.803 -0.177 0.000 0.897 5 Q CB 0.086 28.697 28.738 -0.212 0.000 0.956 5 Q HN 0.604 nan 8.270 nan 0.000 0.483 6 D N -1.578 118.851 120.400 0.049 0.000 2.462 6 D HA -0.021 4.613 4.640 -0.011 0.000 0.221 6 D C 1.431 177.787 176.300 0.093 0.000 1.173 6 D CA -0.288 53.745 54.000 0.056 0.000 0.831 6 D CB -0.353 40.460 40.800 0.021 0.000 1.001 6 D HN -0.018 nan 8.370 nan 0.000 0.499 7 L N 0.036 121.359 121.223 0.166 0.000 2.085 7 L HA -0.162 4.172 4.340 -0.011 0.000 0.218 7 L C 1.271 178.174 176.870 0.056 0.000 1.080 7 L CA 1.844 56.755 54.840 0.118 0.000 0.776 7 L CB -0.097 42.051 42.059 0.150 0.000 0.891 7 L HN 0.216 nan 8.230 nan 0.000 0.437 8 L N -1.114 120.159 121.223 0.083 0.000 3.066 8 L HA 0.213 4.547 4.340 -0.011 0.000 0.265 8 L C 0.330 177.210 176.870 0.017 0.000 1.232 8 L CA -0.383 54.466 54.840 0.016 0.000 1.031 8 L CB -0.557 41.497 42.059 -0.008 0.000 1.379 8 L HN 0.143 nan 8.230 nan 0.000 0.563 9 N N 2.101 120.818 118.700 0.027 0.000 2.357 9 N HA -0.086 4.648 4.740 -0.011 0.000 0.257 9 N C -0.326 175.185 175.510 0.003 0.000 1.250 9 N CA 0.297 53.357 53.050 0.017 0.000 0.862 9 N CB 0.281 38.777 38.487 0.015 0.000 1.066 9 N HN 0.266 nan 8.380 nan 0.000 0.468 10 D N 0.793 121.197 120.400 0.007 0.000 2.708 10 D HA -0.189 4.445 4.640 -0.011 0.000 0.236 10 D C -0.525 175.769 176.300 -0.011 0.000 1.146 10 D CA 0.952 54.955 54.000 0.005 0.000 0.662 10 D CB -0.407 40.395 40.800 0.003 0.000 1.059 10 D HN 0.463 nan 8.370 nan 0.000 0.428 11 R N 0.207 120.692 120.500 -0.025 0.000 2.514 11 R HA 0.603 4.937 4.340 -0.011 0.000 0.301 11 R C 0.464 176.728 176.300 -0.060 0.000 0.962 11 R CA -0.774 55.292 56.100 -0.058 0.000 0.882 11 R CB 1.432 31.674 30.300 -0.097 0.000 1.143 11 R HN 0.122 nan 8.270 nan 0.000 0.452 12 I N 4.735 125.260 120.570 -0.075 0.000 2.307 12 I HA 0.380 4.543 4.170 -0.011 0.000 0.289 12 I C 0.115 176.140 176.117 -0.154 0.000 1.021 12 I CA -0.264 60.977 61.300 -0.099 0.000 1.224 12 I CB 0.786 38.740 38.000 -0.077 0.000 1.376 12 I HN 0.281 nan 8.210 nan 0.000 0.470 13 I N 7.423 127.900 120.570 -0.155 0.000 2.447 13 I HA 0.376 4.540 4.170 -0.011 0.000 0.287 13 I C -0.603 175.453 176.117 -0.102 0.000 1.023 13 I CA -0.596 60.607 61.300 -0.162 0.000 1.083 13 I CB 2.363 40.219 38.000 -0.240 0.000 1.245 13 I HN 0.455 nan 8.210 nan 0.000 0.434 14 L N 7.655 128.808 121.223 -0.117 0.000 2.322 14 L HA 0.726 5.060 4.340 -0.011 0.000 0.279 14 L C -1.181 175.670 176.870 -0.032 0.000 1.036 14 L CA -0.481 54.311 54.840 -0.080 0.000 0.807 14 L CB 1.712 43.693 42.059 -0.130 0.000 1.226 14 L HN 0.341 nan 8.230 nan 0.000 0.433 15 V N 2.709 122.639 119.914 0.026 0.000 2.623 15 V HA 0.413 4.526 4.120 -0.011 0.000 0.304 15 V C -0.056 176.070 176.094 0.053 0.000 1.054 15 V CA -0.514 61.817 62.300 0.052 0.000 0.882 15 V CB 2.191 34.074 31.823 0.099 0.000 1.002 15 V HN 0.881 nan 8.190 nan 0.000 0.424 16 T N 0.253 114.837 114.554 0.050 0.000 2.907 16 T HA 0.627 4.970 4.350 -0.011 0.000 0.284 16 T C 0.821 175.567 174.700 0.078 0.000 1.004 16 T CA 0.187 62.335 62.100 0.080 0.000 1.063 16 T CB 1.511 70.450 68.868 0.117 0.000 0.992 16 T HN 2.109 nan 8.240 nan 0.000 0.483 17 G N 0.761 109.605 108.800 0.074 0.000 2.314 17 G HA2 0.003 3.956 3.960 -0.011 0.000 0.292 17 G HA3 0.003 3.956 3.960 -0.011 0.000 0.292 17 G C 0.703 175.623 174.900 0.033 0.000 1.059 17 G CA -0.019 45.114 45.100 0.055 0.000 0.982 17 G HN 1.485 nan 8.290 nan 0.000 0.505 18 A N -0.245 122.596 122.820 0.036 0.000 2.178 18 A HA 0.439 4.753 4.320 -0.011 0.000 0.211 18 A C 2.425 180.011 177.584 0.002 0.000 1.157 18 A CA 1.687 53.737 52.037 0.023 0.000 0.780 18 A CB -0.241 18.789 19.000 0.051 0.000 0.828 18 A HN 1.614 nan 8.150 nan 0.000 0.476 19 S N -0.995 114.702 115.700 -0.006 0.000 2.453 19 S HA 0.045 4.508 4.470 -0.011 0.000 0.231 19 S C 0.411 174.991 174.600 -0.033 0.000 1.005 19 S CA 0.677 58.856 58.200 -0.035 0.000 0.949 19 S CB 0.035 63.208 63.200 -0.044 0.000 0.774 19 S HN 0.446 nan 8.310 nan 0.000 0.510 20 D N -1.399 118.989 120.400 -0.020 0.000 2.599 20 D HA 0.520 5.154 4.640 -0.011 0.000 0.252 20 D C 0.582 176.869 176.300 -0.021 0.000 1.232 20 D CA 0.645 54.631 54.000 -0.022 0.000 0.819 20 D CB 1.411 42.202 40.800 -0.016 0.000 1.401 20 D HN 0.295 nan 8.370 nan 0.000 0.429 21 G N 0.910 109.694 108.800 -0.026 0.000 2.596 21 G HA2 -0.345 3.609 3.960 -0.011 0.000 0.295 21 G HA3 -0.345 3.609 3.960 -0.011 0.000 0.295 21 G C 1.457 176.319 174.900 -0.064 0.000 1.240 21 G CA 0.523 45.605 45.100 -0.031 0.000 0.985 21 G HN 0.568 nan 8.290 nan 0.000 0.555 22 I N 1.594 122.119 120.570 -0.074 0.000 2.151 22 I HA -0.124 4.040 4.170 -0.011 0.000 0.243 22 I C 3.143 179.148 176.117 -0.187 0.000 1.080 22 I CA 2.298 63.500 61.300 -0.162 0.000 1.339 22 I CB -0.712 37.207 38.000 -0.135 0.000 1.039 22 I HN 0.677 nan 8.210 nan 0.000 0.409 23 G N 0.212 108.958 108.800 -0.091 0.000 2.442 23 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.219 23 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.219 23 G C 1.743 176.597 174.900 -0.077 0.000 1.141 23 G CA 0.924 45.985 45.100 -0.064 0.000 0.763 23 G HN 0.303 nan 8.290 nan 0.000 0.554 24 R N 0.144 120.606 120.500 -0.064 0.000 2.070 24 R HA -0.107 4.227 4.340 -0.011 0.000 0.233 24 R C 2.450 178.704 176.300 -0.076 0.000 1.137 24 R CA 1.852 57.922 56.100 -0.049 0.000 0.945 24 R CB -0.283 29.995 30.300 -0.036 0.000 0.845 24 R HN 0.323 nan 8.270 nan 0.000 0.430 25 E N 0.337 120.465 120.200 -0.120 0.000 2.106 25 E HA -0.083 4.261 4.350 -0.011 0.000 0.192 25 E C 1.681 178.130 176.600 -0.251 0.000 0.984 25 E CA 1.557 57.867 56.400 -0.151 0.000 0.806 25 E CB -0.250 29.349 29.700 -0.168 0.000 0.750 25 E HN 0.445 nan 8.360 nan 0.000 0.458 26 A N 0.966 123.566 122.820 -0.367 0.000 1.883 26 A HA -0.147 4.167 4.320 -0.011 0.000 0.217 26 A C 2.464 179.709 177.584 -0.564 0.000 1.186 26 A CA 2.460 54.129 52.037 -0.613 0.000 0.624 26 A CB -1.168 17.497 19.000 -0.558 0.000 0.822 26 A HN 0.380 nan 8.150 nan 0.000 0.444 27 A N -0.409 122.275 122.820 -0.228 0.000 1.865 27 A HA -0.188 4.126 4.320 -0.011 0.000 0.217 27 A C 2.310 179.893 177.584 -0.002 0.000 1.191 27 A CA 2.059 54.071 52.037 -0.042 0.000 0.623 27 A CB -0.639 18.366 19.000 0.010 0.000 0.826 27 A HN 0.552 nan 8.150 nan 0.000 0.444 28 M N -0.795 118.790 119.600 -0.026 0.000 2.080 28 M HA -0.145 4.328 4.480 -0.011 0.000 0.260 28 M C 2.274 178.590 176.300 0.025 0.000 1.068 28 M CA 2.136 57.437 55.300 0.001 0.000 1.109 28 M CB -1.026 31.576 32.600 0.002 0.000 1.342 28 M HN 0.473 nan 8.290 nan 0.000 0.405 29 T N -0.299 114.255 114.554 -0.001 0.000 2.708 29 T HA -0.145 4.199 4.350 -0.011 0.000 0.266 29 T C 1.652 176.522 174.700 0.283 0.000 1.037 29 T CA 1.230 63.391 62.100 0.102 0.000 1.146 29 T CB -0.410 68.430 68.868 -0.047 0.000 0.865 29 T HN 0.216 nan 8.240 nan 0.000 0.435 30 Y N 1.721 122.088 120.300 0.111 0.000 2.181 30 Y HA 0.036 4.579 4.550 -0.011 0.000 0.288 30 Y C 2.824 178.798 175.900 0.122 0.000 1.146 30 Y CA 0.011 58.170 58.100 0.099 0.000 1.164 30 Y CB -1.381 37.103 38.460 0.040 0.000 0.982 30 Y HN 0.213 nan 8.280 nan 0.000 0.515 31 A N 0.225 123.196 122.820 0.253 0.000 1.940 31 A HA -0.224 4.090 4.320 -0.011 0.000 0.219 31 A C 2.356 180.005 177.584 0.108 0.000 1.176 31 A CA 1.781 53.904 52.037 0.144 0.000 0.631 31 A CB -0.562 18.491 19.000 0.089 0.000 0.814 31 A HN 0.424 nan 8.150 nan 0.000 0.446 32 R N -2.316 118.255 120.500 0.118 0.000 2.189 32 R HA -0.037 4.297 4.340 -0.011 0.000 0.218 32 R C 1.011 177.262 176.300 -0.081 0.000 1.074 32 R CA 1.065 57.168 56.100 0.005 0.000 0.991 32 R CB -0.239 30.045 30.300 -0.027 0.000 0.883 32 R HN 0.662 nan 8.270 nan 0.000 0.457 33 Y N -0.299 120.038 120.300 0.061 0.000 2.471 33 Y HA 0.157 4.701 4.550 -0.010 0.000 0.286 33 Y C 1.420 177.343 175.900 0.038 0.000 1.188 33 Y CA 0.641 58.776 58.100 0.058 0.000 1.286 33 Y CB 0.715 39.230 38.460 0.092 0.000 1.072 33 Y HN 0.268 nan 8.280 nan 0.000 0.517 34 G N -0.515 108.357 108.800 0.120 0.000 2.144 34 G HA2 -0.133 3.821 3.960 -0.011 0.000 0.218 34 G HA3 -0.133 3.821 3.960 -0.011 0.000 0.218 34 G C 0.223 175.161 174.900 0.064 0.000 0.988 34 G CA -0.205 44.935 45.100 0.066 0.000 0.659 34 G HN 0.566 nan 8.290 nan 0.000 0.522 35 A N -0.011 122.862 122.820 0.087 0.000 2.322 35 A HA 0.741 5.055 4.320 -0.011 0.000 0.269 35 A C 0.676 178.291 177.584 0.052 0.000 1.094 35 A CA 0.682 52.748 52.037 0.048 0.000 0.807 35 A CB 0.546 19.566 19.000 0.033 0.000 1.047 35 A HN 0.719 nan 8.150 nan 0.000 0.487 36 T N 2.225 116.798 114.554 0.032 0.000 2.739 36 T HA 0.424 4.768 4.350 -0.011 0.000 0.298 36 T C 0.239 174.946 174.700 0.012 0.000 0.929 36 T CA -0.059 62.070 62.100 0.049 0.000 1.014 36 T CB -0.415 68.503 68.868 0.083 0.000 0.914 36 T HN 0.925 nan 8.240 nan 0.000 0.509 37 V N 2.836 122.776 119.914 0.044 0.000 2.617 37 V HA 0.708 4.821 4.120 -0.011 0.000 0.298 37 V C -0.239 175.866 176.094 0.019 0.000 1.048 37 V CA -0.929 61.397 62.300 0.044 0.000 0.964 37 V CB 1.096 32.986 31.823 0.112 0.000 1.004 37 V HN 0.730 nan 8.190 nan 0.000 0.466 38 I N 4.497 125.063 120.570 -0.007 0.000 2.465 38 I HA 0.497 4.660 4.170 -0.011 0.000 0.291 38 I C -0.639 175.539 176.117 0.102 0.000 1.014 38 I CA -0.626 60.687 61.300 0.022 0.000 1.093 38 I CB 1.961 39.909 38.000 -0.087 0.000 1.267 38 I HN 0.545 nan 8.210 nan 0.000 0.431 39 L N 6.427 127.752 121.223 0.170 0.000 2.322 39 L HA 0.618 4.951 4.340 -0.011 0.000 0.281 39 L C -0.940 176.077 176.870 0.246 0.000 1.014 39 L CA -0.754 54.196 54.840 0.183 0.000 0.815 39 L CB 1.561 43.733 42.059 0.188 0.000 1.247 39 L HN 0.340 nan 8.230 nan 0.000 0.421 40 L N 1.779 123.114 121.223 0.186 0.000 2.354 40 L HA 0.992 5.325 4.340 -0.011 0.000 0.269 40 L C 0.218 177.173 176.870 0.142 0.000 1.005 40 L CA 0.139 55.099 54.840 0.200 0.000 0.819 40 L CB 2.065 44.218 42.059 0.158 0.000 1.311 40 L HN 0.772 nan 8.230 nan 0.000 0.423 41 G N 1.823 110.708 108.800 0.141 0.000 2.489 41 G HA2 0.376 4.330 3.960 -0.011 0.000 0.305 41 G HA3 0.376 4.330 3.960 -0.011 0.000 0.305 41 G C -0.573 174.377 174.900 0.083 0.000 1.311 41 G CA -0.188 44.960 45.100 0.080 0.000 0.813 41 G HN 0.608 nan 8.290 nan 0.000 0.480 42 R N -1.054 119.472 120.500 0.044 0.000 2.446 42 R HA 0.278 4.611 4.340 -0.011 0.000 0.254 42 R C -0.171 176.131 176.300 0.003 0.000 0.918 42 R CA -0.278 55.848 56.100 0.043 0.000 1.069 42 R CB 0.430 30.755 30.300 0.042 0.000 1.194 42 R HN 0.243 nan 8.270 nan 0.000 0.534 43 N N 2.105 120.776 118.700 -0.049 0.000 2.518 43 N HA 0.013 4.747 4.740 -0.011 0.000 0.254 43 N C 0.079 175.441 175.510 -0.248 0.000 0.979 43 N CA -0.174 52.812 53.050 -0.108 0.000 0.930 43 N CB 1.824 40.256 38.487 -0.092 0.000 1.152 43 N HN 0.327 nan 8.380 nan 0.000 0.505 44 E N 2.402 122.429 120.200 -0.288 0.000 2.085 44 E HA -0.247 4.096 4.350 -0.011 0.000 0.194 44 E C 0.570 176.833 176.600 -0.562 0.000 0.994 44 E CA 1.345 57.393 56.400 -0.586 0.000 0.801 44 E CB 0.264 29.802 29.700 -0.271 0.000 0.743 44 E HN 0.513 nan 8.360 nan 0.000 0.453 45 E N 0.853 120.877 120.200 -0.293 0.000 2.072 45 E HA -0.122 4.222 4.350 -0.011 0.000 0.191 45 E C 1.842 178.306 176.600 -0.227 0.000 0.985 45 E CA 1.287 57.557 56.400 -0.217 0.000 0.801 45 E CB 0.037 29.664 29.700 -0.122 0.000 0.750 45 E HN 0.182 nan 8.360 nan 0.000 0.452 46 K N -0.449 119.820 120.400 -0.218 0.000 2.097 46 K HA -0.014 4.300 4.320 -0.011 0.000 0.205 46 K C 2.102 178.562 176.600 -0.233 0.000 1.050 46 K CA 0.885 57.063 56.287 -0.182 0.000 0.938 46 K CB -0.051 32.370 32.500 -0.132 0.000 0.718 46 K HN 0.167 nan 8.250 nan 0.000 0.442 47 L N 0.183 121.173 121.223 -0.389 0.000 2.179 47 L HA -0.095 4.239 4.340 -0.011 0.000 0.208 47 L C 2.337 178.899 176.870 -0.513 0.000 1.096 47 L CA 0.854 55.420 54.840 -0.457 0.000 0.779 47 L CB -0.181 41.498 42.059 -0.632 0.000 0.922 47 L HN 0.110 nan 8.230 nan 0.000 0.443 48 R N -0.296 119.829 120.500 -0.624 0.000 2.091 48 R HA -0.207 4.127 4.340 -0.011 0.000 0.238 48 R C 2.296 178.539 176.300 -0.094 0.000 1.136 48 R CA 1.561 57.493 56.100 -0.279 0.000 0.959 48 R CB -0.271 29.913 30.300 -0.193 0.000 0.856 48 R HN 0.474 nan 8.270 nan 0.000 0.437 49 Q N -0.118 119.613 119.800 -0.115 0.000 2.046 49 Q HA -0.109 4.225 4.340 -0.011 0.000 0.200 49 Q C 2.250 178.245 176.000 -0.009 0.000 0.975 49 Q CA 1.495 57.265 55.803 -0.055 0.000 0.836 49 Q CB 0.008 28.698 28.738 -0.080 0.000 0.896 49 Q HN 0.166 nan 8.270 nan 0.000 0.428 50 V N 1.218 121.115 119.914 -0.028 0.000 2.287 50 V HA -0.316 3.797 4.120 -0.011 0.000 0.248 50 V C 2.334 178.475 176.094 0.079 0.000 1.053 50 V CA 1.894 64.212 62.300 0.031 0.000 1.027 50 V CB -1.190 30.635 31.823 0.003 0.000 0.646 50 V HN 0.410 nan 8.190 nan 0.000 0.447 51 A N -0.502 122.361 122.820 0.071 0.000 1.873 51 A HA -0.298 4.015 4.320 -0.011 0.000 0.218 51 A C 2.566 180.214 177.584 0.108 0.000 1.193 51 A CA 2.551 54.665 52.037 0.129 0.000 0.629 51 A CB -1.050 18.096 19.000 0.243 0.000 0.826 51 A HN 0.475 nan 8.150 nan 0.000 0.447 52 S N -1.737 114.021 115.700 0.095 0.000 2.365 52 S HA -0.260 4.204 4.470 -0.011 0.000 0.225 52 S C 2.023 176.690 174.600 0.113 0.000 1.039 52 S CA 1.733 59.986 58.200 0.089 0.000 1.033 52 S CB -0.570 62.671 63.200 0.069 0.000 0.887 52 S HN 0.766 nan 8.310 nan 0.000 0.447 53 H N -0.070 119.006 119.070 0.009 0.000 2.363 53 H HA 0.030 4.579 4.556 -0.011 0.000 0.301 53 H C 2.185 177.519 175.328 0.010 0.000 1.074 53 H CA 1.584 57.634 56.048 0.004 0.000 1.354 53 H CB -0.139 29.620 29.762 -0.006 0.000 1.397 53 H HN 0.411 nan 8.280 nan 0.000 0.516 54 I N 0.985 121.558 120.570 0.005 0.000 2.208 54 I HA -0.309 3.854 4.170 -0.011 0.000 0.245 54 I C 2.495 178.594 176.117 -0.030 0.000 1.097 54 I CA 1.496 62.774 61.300 -0.036 0.000 1.363 54 I CB -0.337 37.679 38.000 0.027 0.000 1.051 54 I HN 0.319 nan 8.210 nan 0.000 0.413 55 N N 1.157 119.862 118.700 0.010 0.000 2.069 55 N HA -0.242 4.492 4.740 -0.011 0.000 0.191 55 N C 1.703 177.205 175.510 -0.013 0.000 1.031 55 N CA 1.864 54.920 53.050 0.010 0.000 0.852 55 N CB -0.051 38.456 38.487 0.033 0.000 1.018 55 N HN 0.370 nan 8.380 nan 0.000 0.423 56 E N -0.120 120.067 120.200 -0.021 0.000 2.106 56 E HA -0.148 4.196 4.350 -0.011 0.000 0.192 56 E C 1.846 178.400 176.600 -0.077 0.000 0.984 56 E CA 0.998 57.379 56.400 -0.032 0.000 0.806 56 E CB -0.125 29.573 29.700 -0.003 0.000 0.750 56 E HN 0.521 nan 8.360 nan 0.000 0.458 57 E N 0.058 120.170 120.200 -0.147 0.000 2.005 57 E HA -0.180 4.164 4.350 -0.011 0.000 0.198 57 E C 2.262 178.812 176.600 -0.083 0.000 1.010 57 E CA 2.008 58.316 56.400 -0.154 0.000 0.825 57 E CB -0.065 29.512 29.700 -0.205 0.000 0.769 57 E HN 0.360 nan 8.360 nan 0.000 0.456 58 T N -4.108 110.410 114.554 -0.061 0.000 3.014 58 T HA 0.322 4.665 4.350 -0.011 0.000 0.250 58 T C 1.443 176.130 174.700 -0.022 0.000 1.060 58 T CA 0.597 62.675 62.100 -0.037 0.000 1.040 58 T CB 1.053 69.910 68.868 -0.020 0.000 0.971 58 T HN 0.392 nan 8.240 nan 0.000 0.497 59 G N 1.664 110.454 108.800 -0.017 0.000 2.234 59 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.235 59 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.235 59 G C 0.128 175.029 174.900 0.003 0.000 0.997 59 G CA 0.029 45.124 45.100 -0.007 0.000 0.623 59 G HN 0.844 nan 8.290 nan 0.000 0.514 60 R N 0.672 121.177 120.500 0.009 0.000 2.393 60 R HA 0.599 4.933 4.340 -0.011 0.000 0.310 60 R C -0.311 176.007 176.300 0.030 0.000 0.968 60 R CA -0.618 55.494 56.100 0.021 0.000 0.867 60 R CB 0.878 31.195 30.300 0.028 0.000 1.124 60 R HN 0.148 nan 8.270 nan 0.000 0.450 61 Q N 6.062 125.881 119.800 0.033 0.000 2.406 61 Q HA 0.282 4.615 4.340 -0.011 0.000 0.242 61 Q C -2.134 173.899 176.000 0.054 0.000 1.036 61 Q CA -1.766 54.063 55.803 0.044 0.000 0.904 61 Q CB 1.123 29.881 28.738 0.033 0.000 1.244 61 Q HN 0.383 nan 8.270 nan 0.000 0.478 62 P HA 0.063 nan 4.420 nan 0.000 0.275 62 P C -0.789 176.554 177.300 0.073 0.000 1.228 62 P CA -0.234 62.918 63.100 0.087 0.000 0.786 62 P CB 0.935 32.694 31.700 0.098 0.000 0.927 63 Q N 1.377 121.199 119.800 0.037 0.000 2.340 63 Q HA 0.240 4.574 4.340 -0.011 0.000 0.249 63 Q C -0.452 175.503 176.000 -0.076 0.000 0.957 63 Q CA -0.092 55.623 55.803 -0.147 0.000 0.882 63 Q CB 0.862 29.484 28.738 -0.193 0.000 1.235 63 Q HN 0.566 nan 8.270 nan 0.000 0.439 64 W N 1.887 123.039 121.300 -0.247 0.000 2.736 64 W HA 0.619 5.272 4.660 -0.011 0.000 0.335 64 W C -1.848 174.445 176.519 -0.376 0.000 1.059 64 W CA -0.947 56.292 57.345 -0.177 0.000 1.226 64 W CB 0.380 29.795 29.460 -0.074 0.000 1.416 64 W HN 0.426 nan 8.180 nan 0.000 0.505 65 F N 2.549 122.670 119.950 0.285 0.000 2.546 65 F HA 0.489 5.009 4.527 -0.011 0.000 0.320 65 F C 0.283 176.263 175.800 0.302 0.000 1.076 65 F CA -1.272 56.846 58.000 0.197 0.000 0.928 65 F CB 1.712 40.763 39.000 0.084 0.000 1.189 65 F HN -0.023 nan 8.300 nan 0.000 0.465 66 I N 3.698 124.548 120.570 0.466 0.000 2.331 66 I HA 0.367 4.531 4.170 -0.011 0.000 0.292 66 I C -0.926 175.326 176.117 0.225 0.000 0.998 66 I CA -0.543 60.955 61.300 0.330 0.000 1.267 66 I CB 1.282 39.471 38.000 0.315 0.000 1.386 66 I HN 0.412 nan 8.210 nan 0.000 0.476 67 L N 6.777 128.102 121.223 0.170 0.000 2.568 67 L HA 0.372 4.705 4.340 -0.011 0.000 0.262 67 L C -0.790 176.137 176.870 0.095 0.000 0.980 67 L CA -0.324 54.587 54.840 0.118 0.000 0.882 67 L CB 1.336 43.457 42.059 0.104 0.000 1.198 67 L HN 0.424 nan 8.230 nan 0.000 0.425 68 D N 3.967 124.416 120.400 0.081 0.000 2.343 68 D HA 0.166 4.800 4.640 -0.011 0.000 0.255 68 D C 0.810 177.148 176.300 0.063 0.000 1.187 68 D CA 0.179 54.219 54.000 0.067 0.000 0.875 68 D CB 1.103 41.938 40.800 0.058 0.000 1.136 68 D HN 0.650 nan 8.370 nan 0.000 0.469 69 L N 3.695 124.956 121.223 0.064 0.000 2.558 69 L HA -0.013 4.321 4.340 -0.011 0.000 0.225 69 L C 1.847 178.752 176.870 0.059 0.000 1.128 69 L CA -0.056 54.821 54.840 0.062 0.000 0.868 69 L CB -0.050 42.050 42.059 0.067 0.000 1.006 69 L HN 0.434 nan 8.230 nan 0.000 0.454 70 L N -0.271 120.986 121.223 0.057 0.000 2.162 70 L HA -0.069 4.265 4.340 -0.011 0.000 0.205 70 L C 2.328 179.230 176.870 0.054 0.000 1.086 70 L CA 2.158 57.032 54.840 0.055 0.000 0.778 70 L CB -0.298 41.792 42.059 0.052 0.000 0.928 70 L HN 0.307 nan 8.230 nan 0.000 0.446 71 T N -4.136 110.449 114.554 0.051 0.000 2.969 71 T HA 0.088 4.432 4.350 -0.011 0.000 0.250 71 T C 1.010 175.738 174.700 0.047 0.000 1.021 71 T CA 0.183 62.312 62.100 0.048 0.000 1.003 71 T CB -1.381 67.515 68.868 0.045 0.000 1.040 71 T HN 0.420 nan 8.240 nan 0.000 0.492 72 C N 4.436 123.765 119.300 0.049 0.000 2.597 72 C HA 0.571 5.025 4.460 -0.011 0.000 0.412 72 C C 1.190 176.204 174.990 0.040 0.000 1.348 72 C CA -0.312 58.733 59.018 0.044 0.000 1.769 72 C CB -0.713 27.054 27.740 0.044 0.000 2.641 72 C HN 0.675 nan 8.230 nan 0.000 0.612 73 T N 0.645 115.219 114.554 0.033 0.000 2.893 73 T HA 0.371 4.715 4.350 -0.011 0.000 0.279 73 T C 1.042 175.750 174.700 0.014 0.000 0.991 73 T CA 0.209 62.327 62.100 0.030 0.000 0.950 73 T CB 1.080 69.965 68.868 0.029 0.000 1.223 73 T HN 0.914 nan 8.240 nan 0.000 0.585 74 S N -0.500 115.206 115.700 0.011 0.000 2.368 74 S HA -0.153 4.311 4.470 -0.011 0.000 0.225 74 S C 1.940 176.530 174.600 -0.016 0.000 1.030 74 S CA 1.928 60.118 58.200 -0.015 0.000 0.999 74 S CB -0.833 62.366 63.200 -0.002 0.000 0.844 74 S HN 0.872 nan 8.310 nan 0.000 0.459 75 E N 1.174 121.374 120.200 0.000 0.000 2.038 75 E HA -0.191 4.152 4.350 -0.011 0.000 0.195 75 E C 1.561 178.160 176.600 -0.003 0.000 1.000 75 E CA 2.024 58.424 56.400 -0.000 0.000 0.803 75 E CB -0.427 29.279 29.700 0.009 0.000 0.750 75 E HN 0.506 nan 8.360 nan 0.000 0.448 76 D N 0.210 120.613 120.400 0.005 0.000 2.104 76 D HA -0.183 4.450 4.640 -0.011 0.000 0.194 76 D C 2.187 178.483 176.300 -0.007 0.000 0.994 76 D CA 1.501 55.506 54.000 0.008 0.000 0.830 76 D CB -0.669 40.144 40.800 0.023 0.000 0.959 76 D HN 0.327 nan 8.370 nan 0.000 0.452 77 C N 0.947 120.237 119.300 -0.016 0.000 2.413 77 C HA -0.143 4.311 4.460 -0.011 0.000 0.277 77 C C 2.865 177.823 174.990 -0.054 0.000 1.228 77 C CA 0.627 59.624 59.018 -0.036 0.000 1.731 77 C CB -0.958 26.751 27.740 -0.051 0.000 2.042 77 C HN 0.411 nan 8.230 nan 0.000 0.468 78 Q N -0.079 119.692 119.800 -0.049 0.000 2.061 78 Q HA -0.276 4.057 4.340 -0.011 0.000 0.204 78 Q C 2.286 178.258 176.000 -0.047 0.000 0.984 78 Q CA 1.734 57.508 55.803 -0.048 0.000 0.846 78 Q CB -0.272 28.445 28.738 -0.036 0.000 0.902 78 Q HN 0.704 nan 8.270 nan 0.000 0.421 79 Q N 0.213 119.992 119.800 -0.034 0.000 2.112 79 Q HA -0.212 4.122 4.340 -0.011 0.000 0.206 79 Q C 2.123 178.085 176.000 -0.064 0.000 0.987 79 Q CA 1.343 57.126 55.803 -0.034 0.000 0.858 79 Q CB -0.187 28.544 28.738 -0.011 0.000 0.905 79 Q HN 0.285 nan 8.270 nan 0.000 0.420 80 L N 0.315 121.491 121.223 -0.079 0.000 2.046 80 L HA -0.170 4.164 4.340 -0.011 0.000 0.208 80 L C 2.143 178.879 176.870 -0.225 0.000 1.077 80 L CA 2.011 56.756 54.840 -0.159 0.000 0.747 80 L CB -0.709 41.273 42.059 -0.128 0.000 0.896 80 L HN 0.162 nan 8.230 nan 0.000 0.432 81 A N -0.913 121.817 122.820 -0.150 0.000 1.892 81 A HA -0.345 3.969 4.320 -0.011 0.000 0.218 81 A C 2.200 179.712 177.584 -0.120 0.000 1.188 81 A CA 2.224 54.180 52.037 -0.135 0.000 0.631 81 A CB -0.792 18.153 19.000 -0.090 0.000 0.822 81 A HN 0.677 nan 8.150 nan 0.000 0.447 82 Q N -0.805 118.940 119.800 -0.092 0.000 2.062 82 Q HA -0.245 4.089 4.340 -0.011 0.000 0.209 82 Q C 2.353 178.310 176.000 -0.072 0.000 0.996 82 Q CA 2.110 57.874 55.803 -0.064 0.000 0.859 82 Q CB -0.253 28.459 28.738 -0.043 0.000 0.920 82 Q HN 0.686 nan 8.270 nan 0.000 0.415 83 R N -0.024 120.408 120.500 -0.114 0.000 2.152 83 R HA -0.081 4.253 4.340 -0.011 0.000 0.232 83 R C 2.176 178.407 176.300 -0.116 0.000 1.117 83 R CA 1.062 57.108 56.100 -0.091 0.000 0.981 83 R CB -0.306 29.945 30.300 -0.082 0.000 0.870 83 R HN 0.349 nan 8.270 nan 0.000 0.451 84 I N 0.807 121.224 120.570 -0.255 0.000 2.333 84 I HA -0.139 4.024 4.170 -0.011 0.000 0.246 84 I C 2.620 178.809 176.117 0.120 0.000 1.106 84 I CA 0.913 62.170 61.300 -0.072 0.000 1.411 84 I CB -0.453 37.414 38.000 -0.222 0.000 1.082 84 I HN 0.112 nan 8.210 nan 0.000 0.420 85 A N 0.917 123.747 122.820 0.016 0.000 1.978 85 A HA -0.148 4.165 4.320 -0.011 0.000 0.220 85 A C 2.426 180.017 177.584 0.012 0.000 1.170 85 A CA 1.696 53.748 52.037 0.024 0.000 0.636 85 A CB -0.952 18.044 19.000 -0.008 0.000 0.810 85 A HN 0.259 nan 8.150 nan 0.000 0.448 86 V N 1.161 121.076 119.914 0.001 0.000 2.250 86 V HA -0.325 3.788 4.120 -0.011 0.000 0.250 86 V C 2.016 178.064 176.094 -0.076 0.000 1.060 86 V CA 2.318 64.605 62.300 -0.021 0.000 1.030 86 V CB -0.840 30.982 31.823 -0.002 0.000 0.643 86 V HN 0.655 nan 8.190 nan 0.000 0.445 87 N N -1.909 116.712 118.700 -0.133 0.000 2.388 87 N HA 0.086 4.819 4.740 -0.011 0.000 0.176 87 N C -0.216 174.897 175.510 -0.661 0.000 1.062 87 N CA 0.408 53.184 53.050 -0.456 0.000 0.895 87 N CB 0.515 38.581 38.487 -0.701 0.000 1.018 87 N HN 0.529 nan 8.380 nan 0.000 0.456 88 Y N 0.118 120.423 120.300 0.008 0.000 2.442 88 Y HA 0.356 4.899 4.550 -0.011 0.000 0.344 88 Y C -1.736 174.154 175.900 -0.018 0.000 0.976 88 Y CA -1.971 56.128 58.100 -0.003 0.000 1.040 88 Y CB 1.876 40.337 38.460 0.001 0.000 1.228 88 Y HN -0.173 nan 8.280 nan 0.000 0.451 89 P HA -0.030 nan 4.420 nan 0.000 0.229 89 P C -0.480 176.844 177.300 0.040 0.000 1.160 89 P CA 1.038 64.168 63.100 0.050 0.000 0.777 89 P CB 0.830 32.548 31.700 0.031 0.000 0.814 90 R N -2.089 118.444 120.500 0.055 0.000 2.774 90 R HA 0.568 4.902 4.340 -0.011 0.000 0.279 90 R C -1.834 174.454 176.300 -0.020 0.000 1.022 90 R CA -0.982 55.122 56.100 0.006 0.000 0.855 90 R CB 0.279 30.574 30.300 -0.008 0.000 1.279 90 R HN -0.170 nan 8.270 nan 0.000 0.485 91 L N 0.814 121.996 121.223 -0.067 0.000 2.365 91 L HA 0.424 4.758 4.340 -0.011 0.000 0.273 91 L C -0.103 176.699 176.870 -0.112 0.000 1.000 91 L CA -0.734 54.039 54.840 -0.112 0.000 0.819 91 L CB 2.189 44.163 42.059 -0.143 0.000 1.284 91 L HN 0.756 nan 8.230 nan 0.000 0.418 92 D N 1.453 121.778 120.400 -0.126 0.000 2.324 92 D HA 0.147 4.780 4.640 -0.011 0.000 0.212 92 D C 0.587 176.787 176.300 -0.166 0.000 0.984 92 D CA 0.529 54.451 54.000 -0.131 0.000 0.885 92 D CB 1.290 42.016 40.800 -0.124 0.000 0.996 92 D HN 0.646 nan 8.370 nan 0.000 0.505 93 G N 0.204 108.890 108.800 -0.190 0.000 2.638 93 G HA2 0.506 4.459 3.960 -0.011 0.000 0.302 93 G HA3 0.506 4.459 3.960 -0.011 0.000 0.302 93 G C -1.385 173.386 174.900 -0.215 0.000 1.365 93 G CA -0.283 44.688 45.100 -0.216 0.000 0.987 93 G HN -0.076 nan 8.290 nan 0.000 0.495 94 V N 2.314 122.081 119.914 -0.244 0.000 2.482 94 V HA 0.428 4.541 4.120 -0.011 0.000 0.295 94 V C -0.854 175.038 176.094 -0.338 0.000 1.026 94 V CA -0.716 61.394 62.300 -0.316 0.000 0.856 94 V CB 1.570 33.137 31.823 -0.426 0.000 1.001 94 V HN 0.719 nan 8.190 nan 0.000 0.424 95 L N 5.466 126.557 121.223 -0.219 0.000 2.262 95 L HA 0.557 4.891 4.340 -0.011 0.000 0.288 95 L C -0.168 176.593 176.870 -0.182 0.000 1.035 95 L CA 0.069 54.837 54.840 -0.118 0.000 0.820 95 L CB 0.639 42.773 42.059 0.125 0.000 1.204 95 L HN 0.553 nan 8.230 nan 0.000 0.424 96 H N 4.402 123.390 119.070 -0.137 0.000 2.911 96 H HA 0.171 4.722 4.556 -0.008 0.000 0.273 96 H C 0.222 175.564 175.328 0.022 0.000 1.157 96 H CA 0.211 56.200 56.048 -0.098 0.000 1.402 96 H CB 0.649 30.266 29.762 -0.242 0.000 1.463 96 H HN 0.776 nan 8.280 nan 0.000 0.475 97 N N 2.150 120.950 118.700 0.167 0.000 2.445 97 N HA 0.065 4.799 4.740 -0.011 0.000 0.204 97 N C 0.446 176.041 175.510 0.142 0.000 1.098 97 N CA 0.118 53.262 53.050 0.157 0.000 0.859 97 N CB 0.494 39.058 38.487 0.129 0.000 1.249 97 N HN 0.450 nan 8.380 nan 0.000 0.462 98 A N -0.243 122.657 122.820 0.133 0.000 2.583 98 A HA 0.490 4.804 4.320 -0.011 0.000 0.231 98 A C 0.626 178.285 177.584 0.124 0.000 1.065 98 A CA 0.782 52.889 52.037 0.117 0.000 0.760 98 A CB -0.579 18.487 19.000 0.111 0.000 1.001 98 A HN 0.570 nan 8.150 nan 0.000 0.509 99 G N -0.687 108.184 108.800 0.119 0.000 2.443 99 G HA2 0.538 4.492 3.960 -0.011 0.000 0.303 99 G HA3 0.538 4.492 3.960 -0.011 0.000 0.303 99 G C -1.836 173.153 174.900 0.149 0.000 1.613 99 G CA -0.617 44.566 45.100 0.138 0.000 0.879 99 G HN 1.292 nan 8.290 nan 0.000 0.632 100 L N 2.223 123.540 121.223 0.156 0.000 2.333 100 L HA 0.649 4.983 4.340 -0.011 0.000 0.280 100 L C 1.063 178.062 176.870 0.214 0.000 1.004 100 L CA -0.922 54.002 54.840 0.140 0.000 0.820 100 L CB 1.663 43.779 42.059 0.094 0.000 1.247 100 L HN 0.649 nan 8.230 nan 0.000 0.416 101 L N 5.196 126.502 121.223 0.138 0.000 2.109 101 L HA 0.365 4.699 4.340 -0.011 0.000 0.207 101 L C 1.286 178.202 176.870 0.077 0.000 1.086 101 L CA 1.771 56.634 54.840 0.039 0.000 0.760 101 L CB -0.819 41.150 42.059 -0.151 0.000 0.910 101 L HN 0.941 nan 8.230 nan 0.000 0.437 102 G N -0.606 108.225 108.800 0.052 0.000 2.550 102 G HA2 -0.337 3.617 3.960 -0.011 0.000 0.277 102 G HA3 -0.337 3.617 3.960 -0.011 0.000 0.277 102 G C -0.557 174.351 174.900 0.013 0.000 1.190 102 G CA 0.226 45.352 45.100 0.044 0.000 0.971 102 G HN 0.415 nan 8.290 nan 0.000 0.559 103 D N 0.224 120.643 120.400 0.030 0.000 2.225 103 D HA 0.532 5.165 4.640 -0.011 0.000 0.248 103 D C 0.091 176.367 176.300 -0.041 0.000 1.096 103 D CA -0.035 53.967 54.000 0.004 0.000 0.863 103 D CB 1.675 42.504 40.800 0.049 0.000 1.156 103 D HN 0.421 nan 8.370 nan 0.000 0.450 104 V N 3.633 123.468 119.914 -0.132 0.000 2.275 104 V HA 0.424 4.538 4.120 -0.011 0.000 0.272 104 V C -0.081 175.874 176.094 -0.232 0.000 1.028 104 V CA -0.408 61.731 62.300 -0.269 0.000 0.810 104 V CB -0.129 31.417 31.823 -0.463 0.000 1.043 104 V HN 0.870 nan 8.190 nan 0.000 0.453 105 C N 3.224 122.426 119.300 -0.163 0.000 3.275 105 C HA 0.629 5.083 4.460 -0.011 0.000 0.340 105 C C -3.240 171.712 174.990 -0.063 0.000 1.366 105 C CA -1.823 57.125 59.018 -0.117 0.000 1.227 105 C CB 1.512 29.210 27.740 -0.070 0.000 1.512 105 C HN 0.495 nan 8.230 nan 0.000 0.461 106 P HA 0.053 nan 4.420 nan 0.000 0.266 106 P C 1.184 178.498 177.300 0.024 0.000 1.186 106 P CA 0.432 63.526 63.100 -0.011 0.000 0.767 106 P CB 0.370 32.059 31.700 -0.018 0.000 0.820 107 M N 1.897 121.524 119.600 0.044 0.000 2.195 107 M HA -0.154 4.320 4.480 -0.011 0.000 0.260 107 M C 1.806 178.119 176.300 0.021 0.000 1.066 107 M CA 2.200 57.538 55.300 0.064 0.000 1.089 107 M CB -1.744 30.891 32.600 0.059 0.000 1.377 107 M HN 0.421 nan 8.290 nan 0.000 0.411 108 S N -0.587 115.115 115.700 0.004 0.000 2.447 108 S HA -0.104 4.359 4.470 -0.011 0.000 0.233 108 S C 1.569 176.164 174.600 -0.008 0.000 1.006 108 S CA 1.000 59.193 58.200 -0.011 0.000 0.957 108 S CB -0.380 62.812 63.200 -0.013 0.000 0.773 108 S HN 0.595 nan 8.310 nan 0.000 0.507 109 E N 0.581 120.782 120.200 0.002 0.000 2.276 109 E HA 0.098 4.442 4.350 -0.011 0.000 0.193 109 E C 0.146 176.760 176.600 0.022 0.000 0.983 109 E CA -0.141 56.261 56.400 0.003 0.000 0.861 109 E CB 0.024 29.719 29.700 -0.008 0.000 0.817 109 E HN 0.462 nan 8.360 nan 0.000 0.485 110 Q N 2.143 121.975 119.800 0.053 0.000 2.398 110 Q HA -0.086 4.248 4.340 -0.011 0.000 0.329 110 Q C -0.146 175.912 176.000 0.097 0.000 1.079 110 Q CA 0.768 56.639 55.803 0.113 0.000 1.041 110 Q CB 0.194 29.069 28.738 0.228 0.000 1.084 110 Q HN 0.218 nan 8.270 nan 0.000 0.386 111 D N 4.137 124.602 120.400 0.108 0.000 2.308 111 D HA 0.096 4.730 4.640 -0.011 0.000 0.251 111 D C -1.807 174.575 176.300 0.135 0.000 1.127 111 D CA -1.783 52.269 54.000 0.088 0.000 0.876 111 D CB 1.317 42.159 40.800 0.070 0.000 1.176 111 D HN 0.194 nan 8.370 nan 0.000 0.446 112 P HA -0.025 nan 4.420 nan 0.000 0.231 112 P C 1.057 178.439 177.300 0.137 0.000 1.168 112 P CA 0.620 63.761 63.100 0.069 0.000 0.779 112 P CB 0.388 32.070 31.700 -0.030 0.000 0.844 113 Q N -0.270 119.597 119.800 0.112 0.000 2.163 113 Q HA -0.036 4.297 4.340 -0.011 0.000 0.198 113 Q C 1.855 177.937 176.000 0.137 0.000 0.954 113 Q CA 0.948 56.817 55.803 0.110 0.000 0.851 113 Q CB -0.164 28.616 28.738 0.071 0.000 0.928 113 Q HN 0.013 nan 8.270 nan 0.000 0.459 114 V N 0.553 120.550 119.914 0.140 0.000 2.427 114 V HA -0.233 3.881 4.120 -0.011 0.000 0.248 114 V C 1.904 178.103 176.094 0.176 0.000 1.051 114 V CA 1.551 63.929 62.300 0.130 0.000 1.048 114 V CB -0.740 31.146 31.823 0.106 0.000 0.666 114 V HN 0.614 nan 8.190 nan 0.000 0.456 115 W N 1.045 122.369 121.300 0.041 0.000 2.358 115 W HA -0.171 4.493 4.660 0.006 0.000 0.303 115 W C 2.116 178.662 176.519 0.045 0.000 1.208 115 W CA 1.749 59.122 57.345 0.047 0.000 1.274 115 W CB -0.333 29.147 29.460 0.035 0.000 1.138 115 W HN 0.308 nan 8.180 nan 0.000 0.515 116 Q N -0.210 119.835 119.800 0.407 0.000 2.435 116 Q HA -0.119 4.214 4.340 -0.011 0.000 0.207 116 Q C 1.492 177.577 176.000 0.141 0.000 0.956 116 Q CA 1.071 57.040 55.803 0.276 0.000 0.917 116 Q CB 0.001 28.864 28.738 0.208 0.000 0.997 116 Q HN 0.189 nan 8.270 nan 0.000 0.497 117 D N -0.207 120.261 120.400 0.114 0.000 2.137 117 D HA -0.093 4.540 4.640 -0.011 0.000 0.202 117 D C 1.979 178.307 176.300 0.046 0.000 0.970 117 D CA 0.716 54.761 54.000 0.075 0.000 0.837 117 D CB -0.033 40.811 40.800 0.072 0.000 0.981 117 D HN 0.007 nan 8.370 nan 0.000 0.475 118 V N 1.502 121.422 119.914 0.011 0.000 2.255 118 V HA -0.243 3.870 4.120 -0.011 0.000 0.247 118 V C 2.418 178.474 176.094 -0.062 0.000 1.051 118 V CA 1.324 63.600 62.300 -0.039 0.000 1.018 118 V CB -0.364 31.379 31.823 -0.134 0.000 0.641 118 V HN 0.215 nan 8.190 nan 0.000 0.445 119 M N -0.810 118.736 119.600 -0.089 0.000 2.319 119 M HA -0.106 4.367 4.480 -0.011 0.000 0.265 119 M C 2.169 178.479 176.300 0.018 0.000 1.068 119 M CA 1.324 56.595 55.300 -0.048 0.000 1.118 119 M CB -1.151 31.447 32.600 -0.003 0.000 1.395 119 M HN 0.364 nan 8.290 nan 0.000 0.435 120 Q N 0.846 120.671 119.800 0.043 0.000 2.050 120 Q HA -0.083 4.251 4.340 -0.011 0.000 0.202 120 Q C 1.993 178.027 176.000 0.057 0.000 0.980 120 Q CA 1.803 57.642 55.803 0.061 0.000 0.840 120 Q CB -0.281 28.498 28.738 0.067 0.000 0.898 120 Q HN 0.378 nan 8.270 nan 0.000 0.424 121 V N 0.658 120.600 119.914 0.048 0.000 2.446 121 V HA -0.086 4.027 4.120 -0.011 0.000 0.244 121 V C 1.470 177.593 176.094 0.048 0.000 1.039 121 V CA 1.663 63.995 62.300 0.054 0.000 1.045 121 V CB -0.554 31.305 31.823 0.059 0.000 0.681 121 V HN 0.316 nan 8.190 nan 0.000 0.459 122 N N -0.141 118.576 118.700 0.028 0.000 2.376 122 N HA -0.002 4.731 4.740 -0.011 0.000 0.177 122 N C 1.326 176.839 175.510 0.006 0.000 1.024 122 N CA 0.948 54.005 53.050 0.012 0.000 0.893 122 N CB 0.324 38.789 38.487 -0.037 0.000 0.980 122 N HN 0.403 nan 8.380 nan 0.000 0.439 123 V N 0.089 120.010 119.914 0.012 0.000 3.097 123 V HA 0.118 4.232 4.120 -0.011 0.000 0.223 123 V C 1.449 177.600 176.094 0.094 0.000 1.199 123 V CA 0.295 62.606 62.300 0.019 0.000 1.260 123 V CB -0.426 31.388 31.823 -0.015 0.000 1.155 123 V HN 0.032 nan 8.190 nan 0.000 0.509 124 N N 1.937 120.700 118.700 0.105 0.000 2.039 124 N HA -0.109 4.625 4.740 -0.011 0.000 0.193 124 N C 1.836 177.471 175.510 0.207 0.000 1.044 124 N CA 2.019 55.186 53.050 0.195 0.000 0.847 124 N CB -0.812 37.764 38.487 0.148 0.000 1.030 124 N HN 0.467 nan 8.380 nan 0.000 0.422 125 A N 0.255 123.143 122.820 0.113 0.000 1.972 125 A HA -0.102 4.212 4.320 -0.011 0.000 0.219 125 A C 2.280 179.883 177.584 0.032 0.000 1.169 125 A CA 1.898 53.976 52.037 0.069 0.000 0.635 125 A CB -0.969 18.067 19.000 0.059 0.000 0.810 125 A HN 0.364 nan 8.150 nan 0.000 0.446 126 T N -0.781 113.792 114.554 0.030 0.000 2.857 126 T HA -0.053 4.291 4.350 -0.011 0.000 0.266 126 T C 1.566 176.256 174.700 -0.017 0.000 1.048 126 T CA 1.289 63.343 62.100 -0.077 0.000 1.139 126 T CB -0.355 68.473 68.868 -0.066 0.000 0.874 126 T HN 0.569 nan 8.240 nan 0.000 0.455 127 F N 2.258 122.197 119.950 -0.018 0.000 2.069 127 F HA -0.066 4.454 4.527 -0.012 0.000 0.298 127 F C 2.100 177.921 175.800 0.035 0.000 1.113 127 F CA 1.357 59.368 58.000 0.019 0.000 1.214 127 F CB -0.614 38.391 39.000 0.008 0.000 0.978 127 F HN 0.036 nan 8.300 nan 0.000 0.474 128 M N -0.108 119.201 119.600 -0.486 0.000 2.086 128 M HA -0.149 4.324 4.480 -0.011 0.000 0.261 128 M C 2.307 178.393 176.300 -0.357 0.000 1.067 128 M CA 1.946 56.867 55.300 -0.633 0.000 1.116 128 M CB -0.820 31.646 32.600 -0.223 0.000 1.348 128 M HN 0.429 nan 8.290 nan 0.000 0.407 129 L N 0.328 121.455 121.223 -0.160 0.000 2.083 129 L HA -0.127 4.206 4.340 -0.011 0.000 0.209 129 L C 2.238 179.099 176.870 -0.015 0.000 1.083 129 L CA 1.825 56.632 54.840 -0.055 0.000 0.752 129 L CB -0.760 41.322 42.059 0.039 0.000 0.899 129 L HN 0.222 nan 8.230 nan 0.000 0.433 130 T N -0.745 113.815 114.554 0.011 0.000 2.684 130 T HA -0.308 4.036 4.350 -0.011 0.000 0.267 130 T C 1.729 176.412 174.700 -0.028 0.000 1.036 130 T CA 1.786 63.944 62.100 0.096 0.000 1.148 130 T CB -0.378 68.619 68.868 0.215 0.000 0.863 130 T HN 0.571 nan 8.240 nan 0.000 0.436 131 Q N 1.035 120.743 119.800 -0.153 0.000 2.152 131 Q HA -0.145 4.188 4.340 -0.011 0.000 0.206 131 Q C 2.316 178.255 176.000 -0.102 0.000 0.985 131 Q CA 1.654 57.364 55.803 -0.155 0.000 0.863 131 Q CB -0.336 28.186 28.738 -0.360 0.000 0.904 131 Q HN 0.567 nan 8.270 nan 0.000 0.422 132 A N 0.059 122.810 122.820 -0.115 0.000 2.067 132 A HA 0.020 4.334 4.320 -0.011 0.000 0.217 132 A C 1.773 179.314 177.584 -0.073 0.000 1.156 132 A CA 0.663 52.649 52.037 -0.084 0.000 0.683 132 A CB -0.095 18.853 19.000 -0.087 0.000 0.808 132 A HN 0.448 nan 8.150 nan 0.000 0.455 133 L N -1.014 120.166 121.223 -0.073 0.000 2.590 133 L HA 0.172 4.505 4.340 -0.011 0.000 0.227 133 L C 1.963 178.777 176.870 -0.095 0.000 1.099 133 L CA -0.044 54.744 54.840 -0.087 0.000 0.872 133 L CB -0.129 41.871 42.059 -0.098 0.000 1.088 133 L HN 0.293 nan 8.230 nan 0.000 0.479 134 L N 0.591 121.760 121.223 -0.088 0.000 2.042 134 L HA -0.161 4.173 4.340 -0.011 0.000 0.210 134 L C -0.255 176.565 176.870 -0.083 0.000 1.076 134 L CA 1.627 56.395 54.840 -0.120 0.000 0.749 134 L CB -1.415 40.584 42.059 -0.100 0.000 0.893 134 L HN 0.221 nan 8.230 nan 0.000 0.432 135 P HA -0.172 nan 4.420 nan 0.000 0.216 135 P C 1.792 179.068 177.300 -0.039 0.000 1.150 135 P CA 1.368 64.453 63.100 -0.025 0.000 0.837 135 P CB 0.084 31.774 31.700 -0.016 0.000 0.786 136 L N -1.828 119.362 121.223 -0.055 0.000 2.156 136 L HA -0.087 4.246 4.340 -0.011 0.000 0.208 136 L C 2.382 179.210 176.870 -0.071 0.000 1.095 136 L CA 0.972 55.779 54.840 -0.055 0.000 0.770 136 L CB -0.806 41.217 42.059 -0.060 0.000 0.914 136 L HN -0.066 nan 8.230 nan 0.000 0.439 137 L N -0.641 120.522 121.223 -0.099 0.000 2.201 137 L HA -0.178 4.156 4.340 -0.011 0.000 0.212 137 L C 2.305 179.117 176.870 -0.097 0.000 1.105 137 L CA 0.957 55.726 54.840 -0.119 0.000 0.775 137 L CB -0.224 41.734 42.059 -0.167 0.000 0.913 137 L HN 0.291 nan 8.230 nan 0.000 0.440 138 L N -0.715 120.462 121.223 -0.076 0.000 2.240 138 L HA -0.134 4.199 4.340 -0.011 0.000 0.211 138 L C 2.155 179.013 176.870 -0.021 0.000 1.106 138 L CA 0.897 55.716 54.840 -0.035 0.000 0.793 138 L CB -0.279 41.783 42.059 0.005 0.000 0.927 138 L HN 0.124 nan 8.230 nan 0.000 0.446 139 K N -0.321 120.064 120.400 -0.025 0.000 2.555 139 K HA -0.010 4.304 4.320 -0.011 0.000 0.193 139 K C 0.919 177.505 176.600 -0.023 0.000 1.032 139 K CA -0.016 56.260 56.287 -0.017 0.000 1.004 139 K CB 0.099 32.591 32.500 -0.013 0.000 0.804 139 K HN 0.154 nan 8.250 nan 0.000 0.496 140 S N 0.929 116.608 115.700 -0.036 0.000 2.646 140 S HA 0.024 4.488 4.470 -0.011 0.000 0.276 140 S C 0.982 175.560 174.600 -0.038 0.000 1.222 140 S CA -0.824 57.351 58.200 -0.042 0.000 1.014 140 S CB 1.136 64.299 63.200 -0.063 0.000 0.991 140 S HN 0.252 nan 8.310 nan 0.000 0.533 141 D N 1.802 122.179 120.400 -0.039 0.000 2.178 141 D HA 0.018 4.651 4.640 -0.011 0.000 0.202 141 D C 0.502 176.778 176.300 -0.041 0.000 0.974 141 D CA 0.883 54.863 54.000 -0.035 0.000 0.841 141 D CB -0.138 40.642 40.800 -0.034 0.000 0.953 141 D HN 0.588 nan 8.370 nan 0.000 0.478 142 A N 0.713 123.498 122.820 -0.058 0.000 2.684 142 A HA 0.559 4.873 4.320 -0.011 0.000 0.289 142 A C 0.083 177.613 177.584 -0.089 0.000 1.139 142 A CA -0.356 51.640 52.037 -0.068 0.000 0.793 142 A CB 1.119 20.073 19.000 -0.077 0.000 1.334 142 A HN 0.206 nan 8.150 nan 0.000 0.408 143 G N 0.481 109.229 108.800 -0.085 0.000 2.415 143 G HA2 0.491 4.445 3.960 -0.011 0.000 0.269 143 G HA3 0.491 4.445 3.960 -0.011 0.000 0.269 143 G C -0.121 174.706 174.900 -0.122 0.000 1.209 143 G CA -0.058 44.976 45.100 -0.111 0.000 0.835 143 G HN 0.826 nan 8.290 nan 0.000 0.534 144 S N 0.675 116.287 115.700 -0.147 0.000 2.707 144 S HA 0.449 4.912 4.470 -0.011 0.000 0.312 144 S C -0.889 173.613 174.600 -0.163 0.000 1.116 144 S CA -0.604 57.508 58.200 -0.147 0.000 1.078 144 S CB 0.814 63.911 63.200 -0.172 0.000 0.997 144 S HN 0.596 nan 8.310 nan 0.000 0.477 145 L N 6.683 127.822 121.223 -0.140 0.000 2.307 145 L HA 0.819 5.153 4.340 -0.011 0.000 0.284 145 L C -1.299 175.484 176.870 -0.145 0.000 1.023 145 L CA -0.258 54.468 54.840 -0.191 0.000 0.810 145 L CB 1.583 43.552 42.059 -0.150 0.000 1.231 145 L HN 0.419 nan 8.230 nan 0.000 0.423 146 V N 5.077 124.844 119.914 -0.245 0.000 2.638 146 V HA 0.492 4.606 4.120 -0.011 0.000 0.306 146 V C -0.612 175.351 176.094 -0.219 0.000 1.052 146 V CA -0.526 61.708 62.300 -0.111 0.000 0.885 146 V CB 1.537 33.326 31.823 -0.056 0.000 0.999 146 V HN 0.548 nan 8.190 nan 0.000 0.424 147 F N 1.078 121.093 119.950 0.109 0.000 2.432 147 F HA 0.622 5.143 4.527 -0.011 0.000 0.329 147 F C 0.861 176.708 175.800 0.079 0.000 1.076 147 F CA -0.482 57.590 58.000 0.119 0.000 1.018 147 F CB 1.975 41.020 39.000 0.076 0.000 1.201 147 F HN 0.374 nan 8.300 nan 0.000 0.489 148 T N 1.183 115.897 114.554 0.268 0.000 2.749 148 T HA 0.377 4.720 4.350 -0.011 0.000 0.287 148 T C 0.016 174.783 174.700 0.112 0.000 0.970 148 T CA -0.512 61.694 62.100 0.177 0.000 0.980 148 T CB 1.534 70.515 68.868 0.188 0.000 0.924 148 T HN 0.585 nan 8.240 nan 0.000 0.456 149 S N 2.152 117.885 115.700 0.054 0.000 2.589 149 S HA 0.881 5.344 4.470 -0.011 0.000 0.272 149 S C -0.097 174.474 174.600 -0.049 0.000 1.096 149 S CA -0.506 57.669 58.200 -0.041 0.000 0.985 149 S CB 1.268 64.423 63.200 -0.076 0.000 1.278 149 S HN 0.728 nan 8.310 nan 0.000 0.528 150 S N -1.325 114.315 115.700 -0.100 0.000 2.636 150 S HA 0.353 4.817 4.470 -0.011 0.000 0.266 150 S C 0.297 174.822 174.600 -0.125 0.000 1.147 150 S CA 0.154 58.313 58.200 -0.069 0.000 0.815 150 S CB 0.583 63.765 63.200 -0.029 0.000 1.119 150 S HN 0.718 nan 8.310 nan 0.000 0.470 151 S N 0.826 116.453 115.700 -0.122 0.000 2.489 151 S HA -0.044 4.420 4.470 -0.011 0.000 0.228 151 S C 1.730 176.239 174.600 -0.151 0.000 0.995 151 S CA 1.113 59.235 58.200 -0.130 0.000 0.934 151 S CB -0.734 62.411 63.200 -0.092 0.000 0.771 151 S HN 1.176 nan 8.310 nan 0.000 0.522 152 V N -0.443 119.349 119.914 -0.204 0.000 3.573 152 V HA 0.347 4.461 4.120 -0.011 0.000 0.270 152 V C 1.900 177.984 176.094 -0.016 0.000 1.221 152 V CA 0.910 63.135 62.300 -0.124 0.000 1.163 152 V CB -1.255 30.409 31.823 -0.266 0.000 0.847 152 V HN 0.439 nan 8.190 nan 0.000 0.468 153 G N 0.403 109.083 108.800 -0.200 0.000 2.712 153 G HA2 -0.001 3.953 3.960 -0.011 0.000 0.212 153 G HA3 -0.001 3.953 3.960 -0.011 0.000 0.212 153 G C 1.642 176.021 174.900 -0.868 0.000 1.142 153 G CA 0.278 45.137 45.100 -0.401 0.000 0.789 153 G HN 0.512 nan 8.290 nan 0.000 0.535 154 R N -1.705 118.464 120.500 -0.551 0.000 2.257 154 R HA 0.295 4.628 4.340 -0.011 0.000 0.195 154 R C 0.333 176.505 176.300 -0.214 0.000 0.921 154 R CA 0.224 56.023 56.100 -0.503 0.000 1.069 154 R CB 0.440 30.589 30.300 -0.252 0.000 1.115 154 R HN 0.267 nan 8.270 nan 0.000 0.571 155 Q N -0.135 119.678 119.800 0.022 0.000 2.374 155 Q HA 0.368 4.702 4.340 -0.011 0.000 0.250 155 Q C -1.011 175.131 176.000 0.237 0.000 0.918 155 Q CA -0.345 55.578 55.803 0.200 0.000 0.778 155 Q CB 1.585 30.376 28.738 0.089 0.000 1.328 155 Q HN 0.224 nan 8.270 nan 0.000 0.445 156 G N 4.215 113.211 108.800 0.326 0.000 2.299 156 G HA2 0.335 4.288 3.960 -0.011 0.000 0.256 156 G HA3 0.335 4.288 3.960 -0.011 0.000 0.256 156 G C -0.392 174.621 174.900 0.189 0.000 1.259 156 G CA -0.303 44.931 45.100 0.223 0.000 0.943 156 G HN 0.369 nan 8.290 nan 0.000 0.479 157 R N 1.293 121.942 120.500 0.249 0.000 2.674 157 R HA 0.622 4.956 4.340 -0.011 0.000 0.266 157 R C 0.549 177.065 176.300 0.360 0.000 1.016 157 R CA -0.948 55.335 56.100 0.305 0.000 1.062 157 R CB 1.122 31.644 30.300 0.370 0.000 1.142 157 R HN 0.623 nan 8.270 nan 0.000 0.517 158 A N 1.117 124.074 122.820 0.229 0.000 2.531 158 A HA 0.125 4.438 4.320 -0.011 0.000 0.236 158 A C 0.225 177.840 177.584 0.052 0.000 1.062 158 A CA 0.717 52.830 52.037 0.127 0.000 0.760 158 A CB -0.467 18.571 19.000 0.064 0.000 0.995 158 A HN 0.913 nan 8.150 nan 0.000 0.501 159 N N -0.497 118.201 118.700 -0.004 0.000 2.980 159 N HA -0.239 4.495 4.740 -0.011 0.000 0.219 159 N C 0.253 175.639 175.510 -0.206 0.000 0.883 159 N CA 1.690 54.648 53.050 -0.153 0.000 1.018 159 N CB -1.314 36.995 38.487 -0.298 0.000 1.041 159 N HN 0.776 nan 8.380 nan 0.000 0.592 160 W N 1.694 123.019 121.300 0.043 0.000 2.770 160 W HA 0.268 4.920 4.660 -0.014 0.000 0.256 160 W C 2.090 178.658 176.519 0.083 0.000 1.291 160 W CA 0.787 58.171 57.345 0.065 0.000 1.396 160 W CB -0.205 29.327 29.460 0.119 0.000 1.114 160 W HN 0.371 nan 8.180 nan 0.000 0.637 161 G N 1.689 110.652 108.800 0.273 0.000 2.690 161 G HA2 -0.494 3.459 3.960 -0.011 0.000 0.334 161 G HA3 -0.494 3.459 3.960 -0.011 0.000 0.334 161 G C 1.315 176.197 174.900 -0.029 0.000 1.250 161 G CA 1.907 47.141 45.100 0.223 0.000 0.994 161 G HN 0.494 nan 8.290 nan 0.000 0.549 162 A N -1.651 121.005 122.820 -0.274 0.000 1.930 162 A HA 0.207 4.521 4.320 -0.011 0.000 0.217 162 A C 2.162 179.520 177.584 -0.376 0.000 1.175 162 A CA 2.287 53.778 52.037 -0.910 0.000 0.627 162 A CB -0.533 17.985 19.000 -0.803 0.000 0.815 162 A HN 1.165 nan 8.150 nan 0.000 0.443 163 Y N 0.815 121.018 120.300 -0.161 0.000 2.030 163 Y HA -0.221 4.321 4.550 -0.014 0.000 0.274 163 Y C 2.757 178.639 175.900 -0.031 0.000 1.153 163 Y CA 1.621 59.699 58.100 -0.036 0.000 1.115 163 Y CB -0.826 37.715 38.460 0.134 0.000 0.969 163 Y HN 0.312 nan 8.280 nan 0.000 0.488 164 A N 0.422 123.320 122.820 0.130 0.000 1.892 164 A HA -0.230 4.083 4.320 -0.011 0.000 0.218 164 A C 2.440 180.069 177.584 0.075 0.000 1.188 164 A CA 2.546 54.638 52.037 0.091 0.000 0.631 164 A CB -1.668 17.463 19.000 0.218 0.000 0.822 164 A HN 0.667 nan 8.150 nan 0.000 0.447 165 A N -0.132 122.660 122.820 -0.047 0.000 1.972 165 A HA -0.080 4.233 4.320 -0.011 0.000 0.219 165 A C 2.448 180.012 177.584 -0.035 0.000 1.169 165 A CA 2.353 54.355 52.037 -0.059 0.000 0.635 165 A CB -0.781 18.146 19.000 -0.121 0.000 0.810 165 A HN 1.109 nan 8.150 nan 0.000 0.446 166 S N -1.680 113.936 115.700 -0.140 0.000 2.501 166 S HA 0.051 4.515 4.470 -0.011 0.000 0.220 166 S C 1.624 176.131 174.600 -0.154 0.000 0.997 166 S CA 0.706 58.814 58.200 -0.153 0.000 0.919 166 S CB 0.036 63.110 63.200 -0.211 0.000 0.778 166 S HN 0.340 nan 8.310 nan 0.000 0.523 167 K N 0.588 120.881 120.400 -0.178 0.000 2.262 167 K HA 0.332 4.645 4.320 -0.011 0.000 0.200 167 K C 1.295 177.809 176.600 -0.143 0.000 1.049 167 K CA 0.272 56.430 56.287 -0.214 0.000 0.979 167 K CB -0.749 31.553 32.500 -0.329 0.000 0.773 167 K HN 0.422 nan 8.250 nan 0.000 0.474 168 F N 1.751 121.607 119.950 -0.156 0.000 2.075 168 F HA -0.208 4.313 4.527 -0.009 0.000 0.297 168 F C 2.345 178.072 175.800 -0.121 0.000 1.113 168 F CA 1.645 59.576 58.000 -0.114 0.000 1.218 168 F CB -0.541 38.412 39.000 -0.079 0.000 0.984 168 F HN 0.013 nan 8.300 nan 0.000 0.472 169 A N -0.843 122.019 122.820 0.071 0.000 1.902 169 A HA -0.197 4.116 4.320 -0.011 0.000 0.217 169 A C 2.197 179.703 177.584 -0.130 0.000 1.181 169 A CA 2.274 54.293 52.037 -0.029 0.000 0.623 169 A CB -1.360 17.617 19.000 -0.038 0.000 0.818 169 A HN 0.366 nan 8.150 nan 0.000 0.443 170 T N 0.078 114.535 114.554 -0.161 0.000 2.759 170 T HA -0.138 4.206 4.350 -0.011 0.000 0.269 170 T C 1.751 176.255 174.700 -0.326 0.000 1.042 170 T CA 1.597 63.537 62.100 -0.266 0.000 1.140 170 T CB -0.217 68.550 68.868 -0.169 0.000 0.864 170 T HN 0.557 nan 8.240 nan 0.000 0.455 171 E N 0.348 120.412 120.200 -0.227 0.000 2.112 171 E HA 0.003 4.347 4.350 -0.011 0.000 0.190 171 E C 2.576 179.072 176.600 -0.174 0.000 0.979 171 E CA 0.933 57.208 56.400 -0.208 0.000 0.814 171 E CB -0.385 29.166 29.700 -0.248 0.000 0.762 171 E HN 0.561 nan 8.360 nan 0.000 0.460 172 G N 1.406 110.122 108.800 -0.141 0.000 2.396 172 G HA2 -0.223 3.731 3.960 -0.011 0.000 0.214 172 G HA3 -0.223 3.731 3.960 -0.011 0.000 0.214 172 G C 1.618 176.441 174.900 -0.128 0.000 1.166 172 G CA 0.593 45.633 45.100 -0.099 0.000 0.793 172 G HN 0.123 nan 8.290 nan 0.000 0.533 173 M N 0.093 119.578 119.600 -0.193 0.000 2.106 173 M HA -0.085 4.389 4.480 -0.011 0.000 0.259 173 M C 2.456 178.589 176.300 -0.278 0.000 1.068 173 M CA 1.759 56.916 55.300 -0.240 0.000 1.100 173 M CB -0.138 32.260 32.600 -0.337 0.000 1.351 173 M HN 0.297 nan 8.290 nan 0.000 0.404 174 M N 0.327 119.688 119.600 -0.399 0.000 2.117 174 M HA -0.247 4.226 4.480 -0.011 0.000 0.262 174 M C 1.680 177.960 176.300 -0.033 0.000 1.065 174 M CA 1.987 57.159 55.300 -0.213 0.000 1.114 174 M CB -0.753 31.761 32.600 -0.143 0.000 1.361 174 M HN 0.456 nan 8.290 nan 0.000 0.408 175 Q N -0.786 118.977 119.800 -0.060 0.000 2.187 175 Q HA -0.060 4.274 4.340 -0.011 0.000 0.199 175 Q C 2.127 178.129 176.000 0.003 0.000 0.957 175 Q CA 1.210 57.000 55.803 -0.021 0.000 0.857 175 Q CB -0.120 28.593 28.738 -0.041 0.000 0.929 175 Q HN 0.396 nan 8.270 nan 0.000 0.453 176 V N 1.501 121.412 119.914 -0.005 0.000 2.237 176 V HA -0.283 3.831 4.120 -0.011 0.000 0.245 176 V C 2.249 178.384 176.094 0.068 0.000 1.046 176 V CA 1.685 63.995 62.300 0.017 0.000 1.007 176 V CB -0.554 31.271 31.823 0.004 0.000 0.638 176 V HN 0.319 nan 8.190 nan 0.000 0.445 177 L N 0.011 121.307 121.223 0.122 0.000 2.013 177 L HA -0.243 4.090 4.340 -0.011 0.000 0.212 177 L C 2.665 179.711 176.870 0.294 0.000 1.073 177 L CA 1.885 56.883 54.840 0.262 0.000 0.753 177 L CB -0.736 41.496 42.059 0.287 0.000 0.890 177 L HN 0.389 nan 8.230 nan 0.000 0.432 178 A N -0.659 122.273 122.820 0.186 0.000 1.972 178 A HA -0.277 4.036 4.320 -0.011 0.000 0.219 178 A C 1.959 179.611 177.584 0.114 0.000 1.169 178 A CA 2.080 54.212 52.037 0.159 0.000 0.635 178 A CB -0.560 18.505 19.000 0.107 0.000 0.810 178 A HN 0.472 nan 8.150 nan 0.000 0.446 179 D N -0.426 120.016 120.400 0.069 0.000 2.149 179 D HA -0.095 4.539 4.640 -0.011 0.000 0.201 179 D C 1.844 178.134 176.300 -0.016 0.000 0.972 179 D CA 1.308 55.322 54.000 0.023 0.000 0.835 179 D CB -0.159 40.645 40.800 0.007 0.000 0.966 179 D HN 0.595 nan 8.370 nan 0.000 0.476 180 E N -1.331 118.843 120.200 -0.044 0.000 2.347 180 E HA -0.127 4.216 4.350 -0.011 0.000 0.196 180 E C 0.563 176.888 176.600 -0.459 0.000 1.008 180 E CA 0.561 56.813 56.400 -0.246 0.000 0.852 180 E CB 0.073 29.582 29.700 -0.318 0.000 0.783 180 E HN 0.507 nan 8.360 nan 0.000 0.505 181 Y N 0.431 120.749 120.300 0.031 0.000 2.682 181 Y HA 0.172 4.715 4.550 -0.012 0.000 0.251 181 Y C 0.260 176.171 175.900 0.019 0.000 1.172 181 Y CA -0.563 57.552 58.100 0.026 0.000 1.186 181 Y CB 0.569 39.050 38.460 0.035 0.000 1.216 181 Y HN -0.127 nan 8.280 nan 0.000 0.540 182 Q N 2.745 122.596 119.800 0.084 0.000 2.368 182 Q HA -0.162 4.171 4.340 -0.011 0.000 0.331 182 Q C 0.948 176.980 176.000 0.052 0.000 1.086 182 Q CA 1.213 57.051 55.803 0.057 0.000 1.031 182 Q CB 0.382 29.133 28.738 0.022 0.000 1.125 182 Q HN 0.558 nan 8.270 nan 0.000 0.389 183 Q N 1.328 121.157 119.800 0.048 0.000 2.243 183 Q HA -0.384 3.950 4.340 -0.011 0.000 0.208 183 Q C -0.265 175.764 176.000 0.049 0.000 0.722 183 Q CA 2.334 58.159 55.803 0.037 0.000 1.420 183 Q CB -0.966 27.785 28.738 0.021 0.000 1.787 183 Q HN 0.833 nan 8.270 nan 0.000 0.653 184 R N -0.151 120.403 120.500 0.089 0.000 2.142 184 R HA 0.473 4.807 4.340 -0.011 0.000 0.204 184 R C 0.896 177.250 176.300 0.089 0.000 1.059 184 R CA 0.739 56.907 56.100 0.112 0.000 1.055 184 R CB 0.575 30.995 30.300 0.200 0.000 0.976 184 R HN 0.187 nan 8.270 nan 0.000 0.483 185 L N 0.782 122.073 121.223 0.114 0.000 2.371 185 L HA 0.467 4.800 4.340 -0.011 0.000 0.262 185 L C -0.435 176.457 176.870 0.036 0.000 1.006 185 L CA -1.011 53.848 54.840 0.032 0.000 0.818 185 L CB 2.659 44.685 42.059 -0.055 0.000 1.354 185 L HN -0.060 nan 8.230 nan 0.000 0.415 186 R N 0.859 121.352 120.500 -0.011 0.000 2.340 186 R HA 0.587 4.921 4.340 -0.011 0.000 0.300 186 R C -1.277 175.037 176.300 0.024 0.000 1.069 186 R CA -0.304 55.795 56.100 -0.001 0.000 0.984 186 R CB 1.300 31.565 30.300 -0.058 0.000 1.003 186 R HN 0.291 nan 8.270 nan 0.000 0.459 187 V N 4.528 124.492 119.914 0.083 0.000 2.532 187 V HA 0.365 4.478 4.120 -0.011 0.000 0.294 187 V C -0.574 175.625 176.094 0.175 0.000 1.036 187 V CA -0.867 61.511 62.300 0.131 0.000 0.876 187 V CB 1.596 33.526 31.823 0.178 0.000 1.012 187 V HN 0.856 nan 8.190 nan 0.000 0.432 188 N N 1.865 120.689 118.700 0.206 0.000 2.831 188 N HA 0.640 5.373 4.740 -0.011 0.000 0.276 188 N C -1.563 174.104 175.510 0.261 0.000 1.416 188 N CA -0.423 52.773 53.050 0.244 0.000 0.799 188 N CB 2.386 41.098 38.487 0.374 0.000 1.554 188 N HN 0.505 nan 8.380 nan 0.000 0.541 189 C N 0.894 120.323 119.300 0.215 0.000 2.634 189 C HA 0.632 5.086 4.460 -0.011 0.000 0.313 189 C C -0.216 174.881 174.990 0.179 0.000 1.198 189 C CA -0.462 58.664 59.018 0.181 0.000 1.605 189 C CB 0.767 28.555 27.740 0.081 0.000 2.196 189 C HN 0.528 nan 8.230 nan 0.000 0.486 190 I N 3.328 123.961 120.570 0.106 0.000 2.378 190 I HA 0.275 4.439 4.170 -0.011 0.000 0.291 190 I C -0.246 175.900 176.117 0.048 0.000 0.992 190 I CA -0.053 61.274 61.300 0.045 0.000 1.154 190 I CB 1.157 39.042 38.000 -0.192 0.000 1.315 190 I HN 0.577 nan 8.210 nan 0.000 0.448 191 N N 8.969 127.694 118.700 0.042 0.000 2.437 191 N HA 0.296 5.029 4.740 -0.011 0.000 0.243 191 N C -1.867 173.685 175.510 0.070 0.000 1.041 191 N CA -2.275 50.796 53.050 0.036 0.000 0.940 191 N CB 1.248 39.732 38.487 -0.005 0.000 1.133 191 N HN 0.219 nan 8.380 nan 0.000 0.506 192 P HA 0.056 nan 4.420 nan 0.000 0.218 192 P C 0.503 177.857 177.300 0.091 0.000 1.149 192 P CA 0.875 64.073 63.100 0.162 0.000 0.817 192 P CB -0.169 31.649 31.700 0.196 0.000 0.785 193 G N -0.547 108.288 108.800 0.058 0.000 2.855 193 G HA2 -0.027 3.926 3.960 -0.011 0.000 0.352 193 G HA3 -0.027 3.926 3.960 -0.011 0.000 0.352 193 G C 0.231 175.146 174.900 0.025 0.000 1.415 193 G CA -0.656 44.459 45.100 0.025 0.000 0.871 193 G HN 0.449 nan 8.290 nan 0.000 0.543 194 G N -0.344 108.448 108.800 -0.013 0.000 2.340 194 G HA2 0.602 4.555 3.960 -0.011 0.000 0.245 194 G HA3 0.602 4.555 3.960 -0.011 0.000 0.245 194 G C 0.116 175.004 174.900 -0.020 0.000 1.294 194 G CA 1.259 46.338 45.100 -0.034 0.000 0.896 194 G HN 1.263 nan 8.290 nan 0.000 0.522 195 T N 1.385 115.939 114.554 -0.000 0.000 2.916 195 T HA 0.299 4.643 4.350 -0.011 0.000 0.305 195 T C 0.202 174.904 174.700 0.003 0.000 1.119 195 T CA -0.848 61.253 62.100 0.002 0.000 1.008 195 T CB 1.815 70.692 68.868 0.015 0.000 1.129 195 T HN 0.558 nan 8.240 nan 0.000 0.480 196 R N 2.834 123.330 120.500 -0.007 0.000 2.824 196 R HA 0.241 4.575 4.340 -0.011 0.000 0.240 196 R C 0.072 176.372 176.300 0.001 0.000 1.548 196 R CA 0.264 56.362 56.100 -0.004 0.000 1.119 196 R CB -0.840 29.454 30.300 -0.011 0.000 1.189 196 R HN 0.823 nan 8.270 nan 0.000 0.596 197 T N -1.829 112.734 114.554 0.016 0.000 2.838 197 T HA 0.489 4.833 4.350 -0.011 0.000 0.292 197 T C 0.634 175.352 174.700 0.029 0.000 1.113 197 T CA -0.454 61.657 62.100 0.018 0.000 1.008 197 T CB 1.819 70.701 68.868 0.024 0.000 1.259 197 T HN 0.198 nan 8.240 nan 0.000 0.520 198 A N 0.333 123.167 122.820 0.023 0.000 2.238 198 A HA 0.240 4.554 4.320 -0.011 0.000 0.208 198 A C 1.981 179.585 177.584 0.034 0.000 1.177 198 A CA 0.540 52.592 52.037 0.025 0.000 0.804 198 A CB -0.824 18.184 19.000 0.012 0.000 0.823 198 A HN 0.885 nan 8.150 nan 0.000 0.482 199 M N -1.035 118.590 119.600 0.043 0.000 2.248 199 M HA -0.034 4.440 4.480 -0.011 0.000 0.265 199 M C 2.222 178.568 176.300 0.077 0.000 1.079 199 M CA 1.597 56.922 55.300 0.042 0.000 1.150 199 M CB -0.041 32.585 32.600 0.043 0.000 1.366 199 M HN 0.356 nan 8.290 nan 0.000 0.433 200 R N 0.960 121.531 120.500 0.119 0.000 2.091 200 R HA -0.065 4.269 4.340 -0.011 0.000 0.238 200 R C 1.895 178.366 176.300 0.285 0.000 1.136 200 R CA 2.259 58.494 56.100 0.226 0.000 0.959 200 R CB -0.917 29.471 30.300 0.146 0.000 0.856 200 R HN 0.494 nan 8.270 nan 0.000 0.437 201 A N -0.528 122.386 122.820 0.156 0.000 1.898 201 A HA -0.078 4.235 4.320 -0.011 0.000 0.216 201 A C 2.175 179.812 177.584 0.089 0.000 1.181 201 A CA 1.673 53.787 52.037 0.129 0.000 0.620 201 A CB -0.678 18.363 19.000 0.069 0.000 0.819 201 A HN 0.449 nan 8.150 nan 0.000 0.442 202 S N 0.427 116.154 115.700 0.045 0.000 2.374 202 S HA -0.175 4.289 4.470 -0.011 0.000 0.227 202 S C 2.182 176.743 174.600 -0.065 0.000 1.037 202 S CA 1.483 59.676 58.200 -0.011 0.000 1.024 202 S CB -0.486 62.700 63.200 -0.023 0.000 0.861 202 S HN 0.823 nan 8.310 nan 0.000 0.456 203 A N 0.134 122.921 122.820 -0.055 0.000 1.970 203 A HA 0.255 4.569 4.320 -0.011 0.000 0.216 203 A C 0.646 177.922 177.584 -0.514 0.000 1.170 203 A CA 0.634 52.489 52.037 -0.303 0.000 0.645 203 A CB -0.166 18.727 19.000 -0.179 0.000 0.816 203 A HN 0.454 nan 8.150 nan 0.000 0.447 204 F N -0.802 119.144 119.950 -0.007 0.000 2.584 204 F HA 0.328 4.850 4.527 -0.009 0.000 0.328 204 F C -1.876 173.920 175.800 -0.006 0.000 1.407 204 F CA -1.911 56.090 58.000 0.002 0.000 1.145 204 F CB 1.270 40.297 39.000 0.045 0.000 1.440 204 F HN 0.026 nan 8.300 nan 0.000 0.580 205 P HA -0.220 nan 4.420 nan 0.000 0.218 205 P C 1.622 178.963 177.300 0.068 0.000 1.150 205 P CA 1.961 65.093 63.100 0.054 0.000 0.841 205 P CB -0.110 31.595 31.700 0.008 0.000 0.784 206 T N -4.407 110.199 114.554 0.087 0.000 3.054 206 T HA 0.010 4.353 4.350 -0.011 0.000 0.259 206 T C 0.853 175.595 174.700 0.070 0.000 1.092 206 T CA -0.186 61.955 62.100 0.068 0.000 1.121 206 T CB -0.549 68.358 68.868 0.064 0.000 0.912 206 T HN 0.150 nan 8.240 nan 0.000 0.489 207 E N 2.224 122.487 120.200 0.104 0.000 2.414 207 E HA 0.008 4.351 4.350 -0.011 0.000 0.263 207 E C -0.816 175.800 176.600 0.026 0.000 1.000 207 E CA -0.301 56.129 56.400 0.050 0.000 0.914 207 E CB 0.351 30.058 29.700 0.013 0.000 0.948 207 E HN 0.246 nan 8.360 nan 0.000 0.444 208 D N 5.356 125.758 120.400 0.003 0.000 2.325 208 D HA 0.108 4.742 4.640 -0.011 0.000 0.251 208 D C -1.824 174.470 176.300 -0.010 0.000 1.196 208 D CA -2.112 51.888 54.000 0.000 0.000 0.866 208 D CB 1.395 42.193 40.800 -0.003 0.000 1.101 208 D HN 0.224 nan 8.370 nan 0.000 0.476 209 P HA -0.114 nan 4.420 nan 0.000 0.219 209 P C 1.062 178.355 177.300 -0.012 0.000 1.150 209 P CA 0.735 63.830 63.100 -0.008 0.000 0.814 209 P CB 0.236 31.938 31.700 0.003 0.000 0.787 210 Q N 0.010 119.805 119.800 -0.009 0.000 2.364 210 Q HA -0.088 4.246 4.340 -0.011 0.000 0.209 210 Q C 1.551 177.544 176.000 -0.013 0.000 0.977 210 Q CA 1.031 56.828 55.803 -0.009 0.000 0.885 210 Q CB -0.411 28.323 28.738 -0.006 0.000 0.941 210 Q HN 0.426 nan 8.270 nan 0.000 0.464 211 K N 0.174 120.564 120.400 -0.017 0.000 2.404 211 K HA 0.190 4.504 4.320 -0.011 0.000 0.194 211 K C 0.250 176.833 176.600 -0.028 0.000 1.023 211 K CA -0.036 56.239 56.287 -0.021 0.000 1.094 211 K CB 0.357 32.844 32.500 -0.021 0.000 0.841 211 K HN 0.136 nan 8.250 nan 0.000 0.523 212 L N 1.705 122.910 121.223 -0.030 0.000 2.343 212 L HA 0.234 4.568 4.340 -0.011 0.000 0.275 212 L C 0.300 177.157 176.870 -0.022 0.000 1.056 212 L CA -0.735 54.086 54.840 -0.033 0.000 0.804 212 L CB 1.071 43.107 42.059 -0.039 0.000 1.203 212 L HN -0.092 nan 8.230 nan 0.000 0.440 213 K N 1.225 121.613 120.400 -0.020 0.000 2.436 213 K HA 0.121 4.434 4.320 -0.011 0.000 0.275 213 K C 0.222 176.814 176.600 -0.015 0.000 0.999 213 K CA -0.118 56.161 56.287 -0.013 0.000 0.980 213 K CB 0.512 33.008 32.500 -0.008 0.000 0.919 213 K HN 0.690 nan 8.250 nan 0.000 0.484 214 T N -0.499 114.046 114.554 -0.015 0.000 2.847 214 T HA 0.159 4.502 4.350 -0.011 0.000 0.279 214 T C -1.870 172.809 174.700 -0.034 0.000 0.984 214 T CA -1.911 60.176 62.100 -0.022 0.000 0.988 214 T CB 1.081 69.937 68.868 -0.020 0.000 1.040 214 T HN 0.201 nan 8.240 nan 0.000 0.528 215 P HA -0.127 nan 4.420 nan 0.000 0.216 215 P C 1.765 178.998 177.300 -0.112 0.000 1.153 215 P CA 1.847 64.884 63.100 -0.106 0.000 0.858 215 P CB -0.433 31.191 31.700 -0.126 0.000 0.789 216 A N 0.079 122.855 122.820 -0.074 0.000 1.927 216 A HA -0.278 4.036 4.320 -0.011 0.000 0.220 216 A C 1.990 179.560 177.584 -0.024 0.000 1.185 216 A CA 2.439 54.449 52.037 -0.046 0.000 0.639 216 A CB -1.525 17.463 19.000 -0.020 0.000 0.820 216 A HN 0.141 nan 8.150 nan 0.000 0.451 217 D N -0.329 120.061 120.400 -0.016 0.000 2.269 217 D HA -0.058 4.576 4.640 -0.011 0.000 0.208 217 D C 1.652 177.959 176.300 0.011 0.000 0.963 217 D CA 1.371 55.371 54.000 0.000 0.000 0.864 217 D CB -0.272 40.527 40.800 -0.001 0.000 0.936 217 D HN 0.779 nan 8.370 nan 0.000 0.505 218 I N -3.208 117.369 120.570 0.011 0.000 3.875 218 I HA 0.127 4.291 4.170 -0.011 0.000 0.329 218 I C 1.501 177.694 176.117 0.126 0.000 1.295 218 I CA -0.033 61.305 61.300 0.062 0.000 1.129 218 I CB 0.084 38.133 38.000 0.082 0.000 1.008 218 I HN -0.261 nan 8.210 nan 0.000 0.413 219 M N 1.215 120.849 119.600 0.056 0.000 2.419 219 M HA 0.107 4.581 4.480 -0.011 0.000 0.264 219 M C -0.428 175.942 176.300 0.116 0.000 1.082 219 M CA 0.803 56.149 55.300 0.077 0.000 1.119 219 M CB -1.870 30.708 32.600 -0.037 0.000 1.398 219 M HN 0.142 nan 8.290 nan 0.000 0.453 220 P HA -0.193 nan 4.420 nan 0.000 0.217 220 P C 1.721 179.063 177.300 0.070 0.000 1.151 220 P CA 1.102 64.223 63.100 0.036 0.000 0.849 220 P CB -0.152 31.550 31.700 0.002 0.000 0.787 221 L N -2.282 118.989 121.223 0.080 0.000 2.109 221 L HA -0.084 4.250 4.340 -0.011 0.000 0.207 221 L C 2.060 178.956 176.870 0.043 0.000 1.086 221 L CA 1.671 56.527 54.840 0.027 0.000 0.760 221 L CB -1.445 40.581 42.059 -0.055 0.000 0.910 221 L HN -0.062 nan 8.230 nan 0.000 0.437 222 Y N -0.686 119.653 120.300 0.066 0.000 2.333 222 Y HA -0.191 4.352 4.550 -0.011 0.000 0.290 222 Y C 2.269 178.304 175.900 0.225 0.000 1.144 222 Y CA 1.598 59.769 58.100 0.119 0.000 1.228 222 Y CB -0.343 38.124 38.460 0.011 0.000 0.985 222 Y HN 0.173 nan 8.280 nan 0.000 0.542 223 L N -3.014 118.360 121.223 0.252 0.000 2.168 223 L HA -0.114 4.220 4.340 -0.011 0.000 0.203 223 L C 2.131 179.024 176.870 0.039 0.000 1.078 223 L CA 0.587 55.502 54.840 0.125 0.000 0.780 223 L CB -0.658 41.330 42.059 -0.117 0.000 0.939 223 L HN 0.294 nan 8.230 nan 0.000 0.451 224 W N 1.034 122.264 121.300 -0.117 0.000 2.321 224 W HA -0.232 4.421 4.660 -0.011 0.000 0.306 224 W C 2.113 178.516 176.519 -0.194 0.000 1.217 224 W CA 1.599 58.849 57.345 -0.158 0.000 1.257 224 W CB -0.074 29.274 29.460 -0.187 0.000 1.145 224 W HN -0.009 nan 8.180 nan 0.000 0.509 225 L N -0.088 121.067 121.223 -0.114 0.000 2.313 225 L HA -0.168 4.166 4.340 -0.011 0.000 0.214 225 L C 2.049 178.757 176.870 -0.271 0.000 1.119 225 L CA 0.485 55.158 54.840 -0.280 0.000 0.809 225 L CB -0.450 41.509 42.059 -0.167 0.000 0.933 225 L HN -0.008 nan 8.230 nan 0.000 0.449 226 M N -0.934 118.530 119.600 -0.226 0.000 2.509 226 M HA 0.189 4.663 4.480 -0.011 0.000 0.250 226 M C 1.064 177.197 176.300 -0.278 0.000 1.132 226 M CA 0.187 55.313 55.300 -0.289 0.000 1.080 226 M CB -0.694 31.631 32.600 -0.458 0.000 1.408 226 M HN 0.057 nan 8.290 nan 0.000 0.484 227 G N -0.620 108.009 108.800 -0.286 0.000 2.613 227 G HA2 0.304 4.258 3.960 -0.011 0.000 0.303 227 G HA3 0.304 4.258 3.960 -0.011 0.000 0.303 227 G C -0.086 174.640 174.900 -0.289 0.000 1.312 227 G CA -0.387 44.568 45.100 -0.241 0.000 1.036 227 G HN 0.067 nan 8.290 nan 0.000 0.513 228 D N -0.519 119.757 120.400 -0.206 0.000 2.269 228 D HA -0.023 4.611 4.640 -0.011 0.000 0.208 228 D C 1.492 177.655 176.300 -0.228 0.000 0.963 228 D CA 0.567 54.456 54.000 -0.185 0.000 0.864 228 D CB 0.237 40.973 40.800 -0.107 0.000 0.936 228 D HN 0.289 nan 8.370 nan 0.000 0.505 229 D N -0.601 119.627 120.400 -0.286 0.000 2.363 229 D HA -0.042 4.591 4.640 -0.011 0.000 0.220 229 D C 1.484 177.447 176.300 -0.561 0.000 0.994 229 D CA 0.444 54.284 54.000 -0.266 0.000 0.890 229 D CB 0.132 40.910 40.800 -0.036 0.000 0.906 229 D HN 0.217 nan 8.370 nan 0.000 0.530 230 S N -0.685 114.477 115.700 -0.897 0.000 2.539 230 S HA 0.148 4.612 4.470 -0.011 0.000 0.221 230 S C 1.625 175.941 174.600 -0.474 0.000 0.987 230 S CA -0.498 57.073 58.200 -1.049 0.000 0.929 230 S CB 0.451 62.708 63.200 -1.573 0.000 0.832 230 S HN 0.004 nan 8.310 nan 0.000 0.492 231 R N 1.183 121.490 120.500 -0.322 0.000 2.140 231 R HA -0.040 4.293 4.340 -0.011 0.000 0.250 231 R C 1.663 177.894 176.300 -0.115 0.000 1.150 231 R CA 1.563 57.553 56.100 -0.183 0.000 0.966 231 R CB -0.249 29.971 30.300 -0.133 0.000 0.869 231 R HN 0.191 nan 8.270 nan 0.000 0.445 232 R N 0.755 121.200 120.500 -0.091 0.000 2.313 232 R HA 0.093 4.427 4.340 -0.011 0.000 0.199 232 R C -0.323 175.987 176.300 0.017 0.000 0.958 232 R CA 0.587 56.673 56.100 -0.023 0.000 1.047 232 R CB 0.239 30.540 30.300 0.003 0.000 0.955 232 R HN -0.010 nan 8.270 nan 0.000 0.481 233 K N -0.030 120.370 120.400 0.000 0.000 2.235 233 K HA 0.352 4.666 4.320 -0.011 0.000 0.266 233 K C -0.336 176.332 176.600 0.112 0.000 0.980 233 K CA -0.193 56.163 56.287 0.114 0.000 0.849 233 K CB 2.180 34.793 32.500 0.189 0.000 1.098 233 K HN -0.139 nan 8.250 nan 0.000 0.445 234 T N -1.122 113.512 114.554 0.134 0.000 2.821 234 T HA 0.483 4.827 4.350 -0.011 0.000 0.306 234 T C 0.085 174.843 174.700 0.097 0.000 1.313 234 T CA 0.469 62.640 62.100 0.118 0.000 1.012 234 T CB 1.161 70.079 68.868 0.082 0.000 1.298 234 T HN 0.761 nan 8.240 nan 0.000 0.502 235 G N 1.966 110.817 108.800 0.086 0.000 2.179 235 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.257 235 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.257 235 G C -0.078 174.802 174.900 -0.033 0.000 1.010 235 G CA 0.978 46.100 45.100 0.035 0.000 0.736 235 G HN 0.731 nan 8.290 nan 0.000 0.513 236 M N -0.470 119.086 119.600 -0.074 0.000 2.644 236 M HA 0.557 5.030 4.480 -0.011 0.000 0.304 236 M C -0.258 175.791 176.300 -0.418 0.000 1.215 236 M CA -0.571 54.537 55.300 -0.320 0.000 0.871 236 M CB 2.420 34.671 32.600 -0.581 0.000 1.740 236 M HN -0.005 nan 8.290 nan 0.000 0.464 237 T N 1.987 116.247 114.554 -0.490 0.000 2.772 237 T HA 0.596 4.939 4.350 -0.011 0.000 0.288 237 T C -1.112 173.318 174.700 -0.450 0.000 0.994 237 T CA -0.320 61.582 62.100 -0.330 0.000 0.951 237 T CB 0.094 68.842 68.868 -0.200 0.000 0.933 237 T HN 0.238 nan 8.240 nan 0.000 0.447 238 F N 1.955 121.897 119.950 -0.012 0.000 2.420 238 F HA 0.353 4.874 4.527 -0.011 0.000 0.342 238 F C 0.741 176.513 175.800 -0.047 0.000 1.113 238 F CA -1.193 56.791 58.000 -0.028 0.000 1.059 238 F CB 0.898 39.894 39.000 -0.006 0.000 1.128 238 F HN 0.374 nan 8.300 nan 0.000 0.475 239 D N 2.411 122.870 120.400 0.098 0.000 2.295 239 D HA 0.232 4.866 4.640 -0.011 0.000 0.248 239 D C 0.831 177.161 176.300 0.051 0.000 1.154 239 D CA 0.080 54.108 54.000 0.047 0.000 0.857 239 D CB 1.851 42.657 40.800 0.009 0.000 1.117 239 D HN 0.683 nan 8.370 nan 0.000 0.468 240 A N 3.316 126.168 122.820 0.054 0.000 2.067 240 A HA -0.154 4.160 4.320 -0.011 0.000 0.219 240 A C 0.880 178.483 177.584 0.033 0.000 1.158 240 A CA 1.096 53.167 52.037 0.056 0.000 0.661 240 A CB 0.056 19.132 19.000 0.127 0.000 0.801 240 A HN 0.576 nan 8.150 nan 0.000 0.452 241 Q N 0.221 120.034 119.800 0.023 0.000 3.244 241 Q HA 0.299 4.632 4.340 -0.011 0.000 0.249 241 Q C -2.573 173.425 176.000 -0.003 0.000 0.951 241 Q CA -1.578 54.229 55.803 0.006 0.000 0.740 241 Q CB 1.067 29.809 28.738 0.006 0.000 1.334 241 Q HN 0.311 nan 8.270 nan 0.000 0.448 242 P HA 0.000 nan 4.420 nan 0.000 0.216 242 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 242 P CB 0.000 31.689 31.700 -0.018 0.000 0.726